Gaussian 09 GINC-KIMIK2068 CBGUSER 000135825 EM64L-G09RevD.01 11-Jul-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 367.10156099999983 0 1 AuxInfo=1/0/N:20,19,23,18,17,21,24,16,25,22,15,13,14,12,4,3,7,8,6,9,10,11,5,2,1/E:(20,21)/CRV:3.3,6.3,7.3,9.3,10.3,17.1,18.1,19.1,22.1,25.4/rA:38P4OOOOO1O1O1OOO1NNNNCCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s1;;;;s1;s1;s1;;;;;s2s12;s3s16;s4s17;s2s18;s5s19;s12s13;s6s12s14;s15s21;s7s14s23;s8s13s15;s16;s17;s18;s19;s20;s20;s3;s4;s13;s14;s15;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28622.inp" -scrdir="/scratch/" chk=000135825.chk nprocshared=4 mem=3GB #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 000135825 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 31 16 16 16 16 16 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 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 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 1 1 2 2 3 3 4 4 5 6 7 8 9 10 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 23 5 9 10 11 16 19 17 32 18 33 20 22 24 25 37 38 16 21 22 21 25 34 22 24 35 23 25 36 17 26 18 27 19 28 20 29 30 31 23 24 1.6191 1.6171 1.6171 1.5007 1.4369 1.4444 1.4128 0.9722 1.4273 0.9717 1.4168 1.2331 1.2248 1.2207 0.9808 0.9808 1.4352 1.3833 1.4238 1.3741 1.4277 1.0119 1.4139 1.3965 1.0164 1.3648 1.4253 1.0123 1.519 1.0957 1.5141 1.0967 1.5226 1.0927 1.5229 1.096 1.0945 1.0895 1.3351 1.4587 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 5 5 5 9 9 10 16 17 18 1 1 1 16 16 21 21 21 25 22 22 24 23 23 25 2 2 2 12 12 17 3 3 3 16 16 18 4 4 4 17 17 19 2 2 2 18 18 20 5 5 5 19 19 30 12 12 13 6 6 12 15 15 21 7 7 14 8 8 13 1 1 1 1 1 1 2 3 4 5 9 10 12 12 12 13 13 13 14 14 14 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 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 9 10 11 10 11 11 19 32 33 20 37 38 21 22 22 25 34 34 24 35 35 25 36 36 12 17 26 17 26 26 16 18 27 18 27 27 17 19 28 19 28 28 18 20 29 20 29 29 19 30 31 30 31 31 13 23 23 12 14 14 21 24 24 14 23 23 13 15 15 103.7279 102.9129 114.9734 103.2945 115.3196 114.9785 109.1436 107.5129 109.0706 118.4974 118.9362 118.9405 120.1315 121.1313 118.7372 108.8221 125.4289 125.748 127.7416 116.012 116.2464 108.0569 125.2651 126.678 108.9589 106.5443 106.4982 112.4665 109.9262 112.1684 112.6295 112.3171 108.4416 101.9745 111.6269 109.7699 110.2915 107.9471 107.4072 102.0948 113.5343 115.3994 105.9216 108.1465 108.2367 113.2832 111.2637 109.7566 108.6654 110.6774 106.4929 110.6705 111.2817 108.9781 127.5575 124.0151 108.4274 123.6547 120.9364 115.4089 110.5957 127.312 122.0922 125.2952 122.6997 112.005 127.9111 127.991 104.0979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 9 10 11 5 10 11 5 9 11 19 19 19 16 16 16 32 32 32 33 33 33 1 1 1 21 21 21 22 22 22 16 16 22 22 16 16 21 21 25 25 34 34 21 21 34 34 24 24 35 35 22 22 35 35 25 25 36 36 23 23 36 36 2 2 2 12 12 12 26 26 26 3 3 3 16 16 16 27 27 27 4 4 4 17 17 17 28 28 28 2 2 2 18 18 18 29 29 29 12 12 13 13 15 15 21 21 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 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 21 21 21 21 23 23 23 23 5 5 5 9 9 9 10 10 10 16 16 16 19 19 19 17 17 17 18 18 18 20 20 20 16 16 16 16 16 16 21 21 21 21 22 22 22 22 21 21 21 21 25 25 25 25 22 22 22 22 24 24 24 24 23 23 23 23 25 25 25 25 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 20 20 20 20 20 20 20 20 20 23 23 23 23 24 24 24 24 20 20 20 37 37 37 38 38 38 12 17 26 18 20 29 16 18 27 17 19 28 19 30 31 2 17 26 2 17 26 13 23 13 23 6 14 6 14 12 23 12 23 8 15 8 15 6 12 6 12 7 23 7 23 21 24 21 24 8 13 8 13 3 18 27 3 18 27 3 18 27 4 19 28 4 19 28 4 19 28 2 20 29 2 20 29 2 20 29 5 30 31 5 30 31 5 30 31 15 24 15 24 7 14 7 14 53.1752 -54.2144 -179.996 175.3765 -77.52 48.7656 -173.8388 78.4424 -48.0605 -132.9488 -11.3775 108.524 -12.7686 108.9706 -132.1793 61.5632 176.0256 -62.4876 -62.2291 48.5385 173.5718 -179.9932 -58.2752 60.0359 -147.7538 94.3497 -31.399 32.2235 -85.673 148.5783 0.0512 -179.9865 -179.9268 0.0356 -0.0538 179.9868 179.9239 -0.0355 179.9616 -0.0055 -0.3873 179.6456 -179.9573 0.0111 0.393 -179.6387 -179.9803 -0.0197 0.0576 -179.9818 -179.915 0.0683 0.047 -179.9697 0.01 -179.9806 179.9841 -0.0064 179.9557 -0.0126 -0.018 -179.9863 151.3167 30.7214 -86.4105 -89.3692 150.0355 32.9037 35.1533 -85.442 157.4262 -43.4177 -157.9506 77.1744 77.3951 -37.1378 -162.0127 -164.142 81.3251 -43.5499 -84.7273 156.8911 32.6735 31.518 -86.8636 148.9189 155.1465 36.7649 -87.4526 -177.5549 60.7229 -60.6078 -60.47 177.8078 56.4772 64.5641 -57.1581 -178.4887 -179.9714 0.0198 -0.0028 179.9883 -0.0936 179.9226 179.9168 -0.067 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 225 228 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= 16290 NPrTT= 83999 LenC2= 13394 LenP2D= 41954. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 1.01D-03 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 44 out of a maximum of 225 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00129 0.00223 0.00246 0.00304 0.00345 0.00424 0.00669 0.00858 0.01015 0.01384 0.01453 0.01578 0.01613 0.01656 0.01776 0.01903 0.01984 0.02164 0.02268 0.02645 0.02908 0.03317 0.03755 0.04074 0.04275 0.04642 0.05276 0.05537 0.05709 0.05921 0.06015 0.06264 0.06601 0.07312 0.07585 0.07991 0.08961 0.10587 0.11190 0.12589 0.12611 0.13199 0.13874 0.14626 0.15304 0.15773 0.15973 0.16001 0.16206 0.16239 0.16892 0.17127 0.18123 0.19194 0.20155 0.21307 0.21713 0.22992 0.23384 0.23724 0.24037 0.24511 0.24643 0.24911 0.25022 0.25423 0.25900 0.27226 0.29981 0.30305 0.32298 0.32786 0.33957 0.34144 0.34350 0.34449 0.34723 0.34902 0.35608 0.36127 0.37420 0.38644 0.39033 0.39481 0.40817 0.41403 0.42417 0.43307 0.43769 0.44822 0.44963 0.45593 0.45705 0.46558 0.47050 0.47479 0.48213 0.50435 0.51193 0.51233 0.52996 0.53184 0.53630 0.58127 0.71773 0.88800 0.92160 0.94795 RFO step: Lambda=-1.49765712D-08. 1 2 0.00077320 0.00000056 0.00000024 0.00000006 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 A64 A65 A66 A67 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 3.21967 3.28163 3.23611 2.98436 2.76810 2.83734 2.77604 1.86626 2.76419 1.88327 2.82324 2.38803 2.38942 2.36613 1.87339 1.87032 2.78504 2.63536 2.69957 2.62193 2.73186 1.92424 2.64689 2.71993 1.93775 2.65781 2.65364 1.92393 2.93153 2.09090 2.93798 2.07983 2.90344 2.08956 2.89979 2.08202 2.08723 2.08133 2.63107 2.71503 1.86294 1.74028 1.98706 1.71628 2.01369 2.10305 1.89995 1.92730 1.86410 2.10924 1.99330 2.02477 2.11157 2.09641 2.06861 1.92783 2.24660 2.10844 2.26168 2.00090 2.02053 1.93685 2.18428 2.16203 1.91388 1.87433 1.90918 2.03066 1.87000 1.86311 1.88253 1.93643 1.96409 1.77881 1.94858 1.94418 1.90091 1.87739 1.94107 1.81158 1.97202 1.95427 1.84820 1.87214 1.87969 2.00487 1.91470 1.93763 1.82582 1.92865 1.90970 1.91954 1.96458 1.91409 2.24958 2.15394 1.87958 2.13810 2.13132 2.01374 1.87594 2.26655 2.14067 2.12035 2.23587 1.92696 2.20741 2.27120 1.80457 0.95880 -0.81852 -3.08197 1.71313 -2.77530 -0.51369 2.89885 1.00192 -1.19865 -2.42516 -0.20366 1.81202 -0.18780 1.96108 -2.23529 2.46290 -1.88582 0.30581 0.67207 2.62498 -1.51238 -2.72487 -0.65966 1.44963 -1.79974 2.35275 0.27067 1.21685 -0.91384 -2.99592 -0.09559 3.06126 -3.11412 0.04273 0.08990 -3.06062 3.10954 -0.04099 -3.12961 -0.00139 0.03918 -3.11578 -3.13919 0.00320 -0.02231 3.12008 -3.12878 0.02170 -0.00089 -3.13359 3.13878 -0.00011 0.01102 -3.12788 0.00320 -3.13097 3.13789 0.00372 3.13858 -0.00386 0.00378 -3.13865 2.54250 0.50277 -1.57421 -1.58932 2.65413 0.57715 0.49649 -1.54324 2.66296 -0.60648 -2.60264 1.55978 1.39387 -0.60229 -2.72306 -2.80921 1.47781 -0.64296 -1.51403 2.70664 0.50982 0.49886 -1.56365 2.52272 2.63145 0.56894 -1.62787 3.12108 1.04969 -1.09025 -1.11312 3.09867 0.95874 1.07178 -0.99961 -3.13955 3.12808 -0.02027 -0.00104 3.13378 -0.00718 3.13149 -3.14036 -0.00170 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00001 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 0.00001 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 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 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 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 -0.00002 0.00002 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00000 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00032 0.00027 0.00024 0.00047 0.00055 0.00053 -0.00045 -0.00052 -0.00044 -0.00025 -0.00022 -0.00026 0.00027 0.00021 0.00023 -0.00126 -0.00126 -0.00135 -0.00002 0.00005 0.00005 -0.00158 -0.00160 -0.00155 0.00029 0.00029 0.00034 0.00041 0.00041 0.00046 0.00078 0.00036 0.00066 0.00024 -0.00016 -0.00023 -0.00005 -0.00012 -0.00029 0.00007 -0.00049 -0.00012 -0.00012 -0.00014 0.00006 0.00004 -0.00003 0.00003 -0.00006 0.00001 -0.00015 -0.00005 -0.00013 -0.00003 -0.00012 0.00058 0.00048 0.00118 0.00014 0.00016 -0.00046 -0.00044 -0.00002 0.00008 0.00007 -0.00003 0.00007 0.00006 -0.00006 0.00004 0.00003 0.00007 0.00001 0.00004 0.00014 0.00008 0.00011 0.00016 0.00010 0.00013 -0.00025 -0.00012 -0.00019 -0.00022 -0.00009 -0.00015 -0.00027 -0.00014 -0.00021 -0.00019 -0.00016 -0.00017 -0.00025 -0.00022 -0.00023 -0.00020 -0.00017 -0.00018 0.00037 -0.00027 0.00003 -0.00061 -0.00053 -0.00063 0.00027 0.00016 3.21976 3.28173 3.23610 2.98434 2.76810 2.83740 2.77601 1.86624 2.76416 1.88328 2.82326 2.38802 2.38939 2.36613 1.87340 1.87033 2.78503 2.63535 2.69960 2.62193 2.73187 1.92424 2.64688 2.71999 1.93775 2.65781 2.65364 1.92393 2.93154 2.09091 2.93800 2.07983 2.90345 2.08957 2.89975 2.08202 2.08724 2.08135 2.63107 2.71502 1.86298 1.74034 1.98703 1.71629 2.01361 2.10306 1.89995 1.92734 1.86409 2.10921 1.99319 2.02467 2.11150 2.09649 2.06861 1.92783 2.24660 2.10845 2.26170 2.00092 2.02049 1.93685 2.18428 2.16204 1.91385 1.87432 1.90924 2.03070 1.86999 1.86305 1.88264 1.93630 1.96410 1.77882 1.94859 1.94417 1.90091 1.87743 1.94108 1.81162 1.97197 1.95425 1.84822 1.87203 1.87973 2.00485 1.91471 1.93767 1.82576 1.92864 1.90975 1.91956 1.96456 1.91410 2.24956 2.15396 1.87958 2.13810 2.13134 2.01371 1.87594 2.26656 2.14066 2.12033 2.23590 1.92694 2.20741 2.27121 1.80457 0.95912 -0.81824 -3.08173 1.71360 -2.77475 -0.51317 2.89840 1.00140 -1.19908 -2.42541 -0.20388 1.81176 -0.18753 1.96129 -2.23506 2.46164 -1.88708 0.30446 0.67206 2.62503 -1.51232 -2.72645 -0.66125 1.44808 -1.79945 2.35304 0.27101 1.21726 -0.91344 -2.99547 -0.09481 3.06163 -3.11346 0.04297 0.08974 -3.06085 3.10949 -0.04110 -3.12991 -0.00132 0.03869 -3.11590 -3.13932 0.00306 -0.02225 3.12012 -3.12882 0.02174 -0.00094 -3.13358 3.13863 -0.00016 0.01089 -3.12791 0.00307 -3.13040 3.13837 0.00490 3.13872 -0.00370 0.00332 -3.13909 2.54248 0.50285 -1.57414 -1.58936 2.65420 0.57721 0.49643 -1.54320 2.66299 -0.60640 -2.60263 1.55982 1.39402 -0.60221 -2.72294 -2.80905 1.47791 -0.64283 -1.51429 2.70651 0.50964 0.49865 -1.56374 2.52257 2.63118 0.56880 -1.62808 3.12089 1.04953 -1.09042 -1.11337 3.09846 0.95851 1.07158 -0.99979 -3.13973 3.12846 -0.02054 -0.00101 3.13317 -0.00771 3.13085 -3.14010 -0.00154 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.004472 0.000773 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.029433e-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 R40 1 1 1 1 2 2 3 3 4 4 5 6 7 8 9 10 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 23 5 9 10 11 16 19 17 32 18 33 20 22 24 25 37 38 16 21 22 21 25 34 22 24 35 23 25 36 17 26 18 27 19 28 20 29 30 31 23 24 1.7038 1.7366 1.7125 1.5793 1.4648 1.5015 1.469 0.9876 1.4627 0.9966 1.494 1.2637 1.2644 1.2521 0.9914 0.9897 1.4738 1.3946 1.4285 1.3875 1.4456 1.0183 1.4007 1.4393 1.0254 1.4065 1.4042 1.0181 1.5513 1.1065 1.5547 1.1006 1.5364 1.1057 1.5345 1.1018 1.1045 1.1014 1.3923 1.4367 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 5 5 5 9 9 10 16 17 18 1 1 1 16 16 21 21 21 25 22 22 24 23 23 25 2 2 2 12 12 17 3 3 3 16 16 18 4 4 4 17 17 19 2 2 2 18 18 20 5 5 5 19 19 30 12 12 13 6 6 12 15 15 21 7 7 14 8 8 13 1 1 1 1 1 1 2 3 4 5 9 10 12 12 12 13 13 13 14 14 14 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 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 9 10 11 10 11 11 19 32 33 20 37 38 21 22 22 25 34 34 24 35 35 25 36 36 12 17 26 17 26 26 16 18 27 18 27 27 17 19 28 19 28 28 18 20 29 20 29 29 19 30 31 30 31 31 13 23 23 12 14 14 21 24 24 14 23 23 13 15 15 106.7384 99.711 113.8504 98.3358 115.3758 120.4958 108.8592 110.4263 106.8049 120.8504 114.2079 116.0108 120.9839 120.1153 118.5228 110.4563 128.7208 120.8049 129.5845 114.6432 115.7681 110.9733 125.1502 123.8752 109.6571 107.3911 109.3882 116.3481 107.1432 106.7481 107.8612 110.9491 112.5343 101.9185 111.6452 111.3931 108.914 107.5667 111.2151 103.7959 112.9884 111.9713 105.894 107.2656 107.6981 114.8705 109.7042 111.0179 104.6117 110.5033 109.4176 109.9818 112.5624 109.6692 128.8917 123.4116 107.6921 122.5039 122.1155 115.3786 107.4833 129.864 122.6513 121.4874 128.1059 110.4065 126.4754 130.1301 103.3945 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 9 10 11 5 10 11 5 9 11 19 19 19 16 16 16 32 32 32 33 33 33 1 1 1 21 21 21 22 22 22 16 16 22 22 16 16 21 21 25 25 34 34 21 21 34 34 24 24 35 35 22 22 35 35 25 25 36 36 23 23 36 36 2 2 2 12 12 12 26 26 26 3 3 3 16 16 16 27 27 27 4 4 4 17 17 17 28 28 28 2 2 2 18 18 18 29 29 29 12 12 13 13 15 15 21 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 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 21 21 21 21 23 23 23 5 5 5 9 9 9 10 10 10 16 16 16 19 19 19 17 17 17 18 18 18 20 20 20 16 16 16 16 16 16 21 21 21 21 22 22 22 22 21 21 21 21 25 25 25 25 22 22 22 22 24 24 24 24 23 23 23 23 25 25 25 25 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 20 20 20 20 20 20 20 20 20 23 23 23 23 24 24 24 20 20 20 37 37 37 38 38 38 12 17 26 18 20 29 16 18 27 17 19 28 19 30 31 2 17 26 2 17 26 13 23 13 23 6 14 6 14 12 23 12 23 8 15 8 15 6 12 6 12 7 23 7 23 21 24 21 24 8 13 8 13 3 18 27 3 18 27 3 18 27 4 19 28 4 19 28 4 19 28 2 20 29 2 20 29 2 20 29 5 30 31 5 30 31 5 30 31 15 24 15 24 7 14 7 54.935 -46.8977 -176.5837 98.1554 -159.013 -29.4325 166.0918 57.4057 -68.6773 -138.9513 -11.6688 103.8209 -10.7601 112.3616 -128.0727 141.1138 -108.0496 17.5218 38.5069 150.4003 -86.6527 -156.1233 -37.7955 83.058 -103.1173 134.8029 15.5084 69.7204 -52.3594 -171.6538 -5.4767 175.3975 -178.426 2.4482 5.151 -175.3608 178.1634 -2.3484 -179.3136 -0.0796 2.2451 -178.5209 -179.8626 0.1832 -1.2784 178.7673 -179.2661 1.2435 -0.0509 -179.5413 179.8391 -0.0063 0.6312 -179.2142 0.1832 -179.3916 179.7879 0.2131 179.8273 -0.2209 0.2166 -179.8316 145.6745 28.8066 -90.1957 -91.0616 152.0705 33.0681 28.4465 -88.4214 152.5762 -34.7485 -149.1203 89.3687 79.8631 -34.5087 -156.0197 -160.956 84.6723 -36.8387 -86.7478 155.079 29.2107 28.5827 -89.5905 144.5412 150.7712 32.5979 -93.2704 178.8247 60.1428 -62.4667 -63.7771 177.541 54.9315 61.4084 -57.2736 -179.883 179.226 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 367.10156099999983 AuxInfo=1/0/N:20,19,23,18,17,21,24,16,25,22,15,13,14,12,4,3,7,8,6,9,10,11,5,2,1/E:(20,21)/CRV:3.3,6.3,7.3,9.3,10.3,17.1,18.1,19.1,22.1,25.4/rA:38P4OOOOO1O1O1OOO1NNNNCCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s1;;;;s1;s1;s1;;;;;s2s12;s3s16;s4s17;s2s18;s5s19;s12s13;s6s12s14;s15s21;s7s14s23;s8s13s15;s16;s17;s18;s19;s20;s20;s3;s4;s13;s14;s15;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.011721 0.000000 6.373417 3.585949 0.000000 5.587411 2.998317 2.727346 0.000000 1.619148 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0.48484 0.16058 0.48436 0.14858 0.47976 0.16114 0.46495 0.12320 0.46485 0.12310 -0.0548 -4.5681 0.4148 4.5872 -187.8147 -158.3067 -149.4451 27.6640 0.0947 11.3069 -22.6259 6.8821 15.7438 27.6640 0.0947 11.3069 116.3656 -60.3725 2.0184 -66.9961 -199.1636 45.9222 42.0006 -0.6149 22.7134 -22.5166 -12496.2416 -2738.5694 -605.3012 443.7132 -316.2982 328.5535 64.1872 -28.4422 26.9645 -2140.3780 -1862.9056 -481.4925 126.6364 86.1624 9.3689 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 0 367.10156099999983 AuxInfo=1/0/N:20,19,23,18,17,21,24,16,25,22,15,13,14,12,4,3,7,8,6,9,10,11,5,2,1/E:(20,21)/CRV:3.3,6.3,7.3,9.3,10.3,17.1,18.1,19.1,22.1,25.4/rA:38P4OOOOO1O1O1OOO1NNNNCCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s1;;;;s1;s1;s1;;;;;s2s12;s3s16;s4s17;s2s18;s5s19;s12s13;s6s12s14;s15s21;s7s14s23;s8s13s15;s16;s17;s18;s19;s20;s20;s3;s4;s13;s14;s15;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.174913 0.000000 6.947648 3.617915 0.000000 5.667311 3.083721 2.683399 0.000000 1.703777 3.721032 5.298068 4.003659 0.000000 5.529153 3.144975 4.088734 5.114730 4.462066 0.000000 9.909590 6.245997 7.059914 8.652526 8.925357 4.689964 0.000000 11.283103 6.129138 6.493224 7.470857 9.822596 7.129172 5.527424 0.000000 1.736562 5.337921 7.858617 6.347398 2.760930 6.154703 10.070026 11.283292 0.000000 1.712473 5.383936 7.136712 6.459533 2.611458 4.802436 9.026648 11.232373 2.609686 0.000000 1.579257 6.450363 7.730965 6.297040 2.751886 6.830551 11.350618 12.568364 2.803622 2.858581 0.000000 6.894279 2.402108 3.289645 4.457736 5.493801 2.361736 4.197435 4.851130 7.266063 6.612187 8.191716 0.000000 8.968510 3.856426 4.375343 5.385382 7.485514 4.855572 4.673022 2.410342 9.114815 8.908359 10.237146 2.509895 0.000000 7.666201 4.294778 5.206435 6.645638 6.632294 2.332549 2.360414 5.859659 8.001155 6.849029 9.060455 2.391197 4.065529 0.000000 10.287154 5.473924 6.095066 7.454153 8.969918 5.486089 3.119678 2.409597 10.359518 9.900599 11.672571 3.598376 2.236583 3.736811 0.000000 6.126101 1.464814 2.441817 2.999713 4.561430 2.856652 5.668103 5.422744 6.568651 6.188928 7.300026 1.473782 3.032012 3.755857 4.734014 0.000000 5.672853 2.431172 1.469019 2.455827 4.048330 2.928783 6.556589 6.667749 6.505499 5.784665 6.622989 2.570597 4.318854 4.445966 5.954799 1.551300 0.000000 4.665589 2.424568 2.491649 1.462745 2.965355 3.833636 7.823165 7.624451 5.496440 5.197638 5.472351 3.740501 5.318016 5.643512 7.137720 2.412437 1.554714 0.000000 3.988156 1.501457 3.688742 2.420097 2.396539 3.608808 7.487899 7.505004 4.400519 4.518326 5.103793 3.591927 5.215261 5.341380 6.911539 2.412863 2.432493 1.536436 0.000000 2.783068 2.444736 4.688991 3.779670 1.493996 3.276666 7.520208 8.515160 3.283424 3.024280 4.134312 4.162326 6.187508 5.279022 7.554656 3.394281 3.271595 2.588139 1.534505 0.000000 8.180144 3.359637 4.101614 5.342258 6.784716 3.597221 3.675204 3.532194 8.403543 7.909434 9.506258 1.394571 1.387466 2.695576 2.256817 2.496593 3.741639 4.899564 4.725212 5.418974 0.000000 6.546563 3.073811 4.040767 5.294865 5.369091 1.263693 3.689104 5.941740 6.990721 5.926808 7.893574 1.428549 3.760491 1.400672 4.223457 2.515053 3.106483 4.246891 4.001862 4.039792 2.426557 0.000000 9.085031 4.539830 5.288970 6.709324 7.816044 4.108440 2.430048 3.539084 9.248489 8.600897 10.475931 2.453915 2.244485 2.361765 1.406453 3.794812 4.937798 6.166590 5.919453 6.397861 1.392304 2.845375 0.000000 8.940096 5.035001 5.869362 7.392209 7.845915 3.699782 1.264426 4.907320 9.146702 8.196951 10.361168 2.935830 3.621053 1.439324 2.575404 4.406370 5.337253 6.593844 6.289129 6.435196 2.482177 2.569595 1.436732 0.000000 10.282122 5.198088 5.684763 6.808155 8.852706 5.915773 4.462487 1.252104 10.340361 10.127593 11.598955 3.690041 1.445638 4.612346 1.404245 4.443486 5.710710 6.760124 6.608890 7.505190 2.327431 4.709899 2.316000 3.719678 0.000000 6.953848 2.108554 2.420357 2.884924 5.333512 3.916132 6.097726 4.773345 7.334356 7.177036 8.050801 2.087487 2.528752 4.477374 4.572772 1.106457 2.149423 2.854696 3.031053 4.272492 2.539823 3.400583 3.930930 4.844062 3.969976 0.000000 5.444644 2.957482 2.146756 3.398860 3.976524 2.209078 6.238985 7.232086 6.414956 5.269039 6.418879 2.710259 4.865103 4.007803 6.173410 2.208481 1.100596 2.208338 2.896009 3.213770 4.011752 2.707225 4.998116 5.098769 6.170695 3.045309 0.000000 4.167382 3.361132 3.032598 2.129063 2.565060 4.172735 8.497830 8.672245 5.292647 4.752380 4.748772 4.581496 6.344365 6.227228 8.077553 3.389021 2.232176 1.105749 2.203313 2.705725 5.827398 4.838569 7.029095 7.308890 7.777615 3.913434 2.473712 0.000000 4.102982 2.115190 4.389941 2.452584 2.654203 4.672123 8.331201 7.830339 4.253432 4.968223 5.093032 4.436170 5.687590 6.283140 7.506382 3.186403 3.331533 2.171635 1.101760 2.186622 5.409718 4.986108 6.642286 7.131321 7.057257 3.525178 3.936558 2.763814 0.000000 2.899287 2.685061 5.573562 4.563930 2.146613 3.695855 7.505545 8.594166 2.788556 3.057026 4.402922 4.493974 6.375347 5.410086 7.603042 3.904201 4.140481 3.529278 2.175551 1.104517 5.616041 4.328904 6.487996 6.488513 7.600938 4.745853 4.114801 3.768195 2.510700 0.000000 3.213278 2.741374 4.497158 4.239269 2.130534 2.374569 6.856543 8.458781 3.940045 2.890839 4.548517 3.790459 6.088569 4.547230 7.240568 3.318675 3.056411 2.850513 2.205609 1.101394 5.128336 3.351322 5.976652 5.823881 7.360294 4.346914 2.646117 2.879058 3.117271 1.803317 0.000000 7.211809 4.403271 0.987580 3.415333 5.637982 4.256795 7.273161 7.145634 8.286141 7.287881 7.901418 3.843337 5.082665 5.422766 6.592381 3.225799 2.036167 3.067923 4.359673 5.149294 4.686158 4.337001 5.732461 6.153194 6.309070 3.345591 2.256757 3.307864 5.134167 6.104577 4.802919 0.000000 6.462653 3.660860 2.097215 0.996581 4.787705 5.335354 8.654373 7.288646 7.256226 7.148368 7.038267 4.527105 5.285075 6.729120 7.353774 3.167989 2.441629 1.993917 3.223400 4.535046 5.317514 5.426850 6.670983 7.403905 6.669693 2.887011 3.404455 2.546513 3.410834 5.381653 4.818356 2.775988 0.000000 8.839675 3.695245 4.077795 4.765285 7.289931 5.252585 5.667810 2.714757 8.991607 8.972257 10.026014 2.914788 1.018263 4.850990 3.205477 2.924119 4.146387 4.950309 4.930682 6.097819 2.174721 4.304991 3.238516 4.573749 2.152774 2.104073 4.890967 6.015863 5.259007 6.337056 6.147541 4.891819 4.647815 0.000000 7.681937 4.977191 5.889212 7.323406 6.827853 2.503872 2.550252 6.825748 8.051892 6.660209 9.066448 3.300975 5.090254 1.025413 4.612922 4.557360 5.058450 6.194169 5.866111 5.549048 3.720648 2.052098 3.293328 2.099135 5.586960 5.376296 4.436859 6.641051 6.844032 5.647399 4.698331 5.992663 7.437063 5.871350 0.000000 11.153953 6.434143 7.050569 8.471590 9.889073 6.249437 3.048508 2.780994 11.185019 10.683934 12.566987 4.532567 3.223369 4.275710 1.018100 5.728872 6.925994 8.133721 7.880760 8.454277 3.237252 4.990996 2.159491 2.926011 2.145269 5.590658 7.082207 9.056867 8.479729 8.453881 8.100385 7.496439 8.361026 4.156977 5.024724 0.000000 2.325997 5.863086 8.368961 6.591287 3.291631 7.008432 10.900931 11.767845 0.991354 3.502528 2.925383 7.949132 9.652319 8.845874 11.006111 7.138930 7.079735 5.926311 4.858821 3.964916 9.048356 7.796517 9.955484 9.947177 10.890085 7.807130 7.099468 5.719403 4.498035 3.500447 4.749605 8.837699 7.535695 9.444678 8.952479 11.850227 0.000000 2.323506 6.213000 8.099709 7.423499 3.526364 5.519120 9.500770 11.972282 2.801526 0.989729 3.233118 7.397062 9.688245 7.425236 10.560538 7.066643 6.734322 6.174319 5.422141 3.909335 8.654965 6.625555 9.256506 8.759869 10.856739 8.067409 6.188279 5.739793 5.818053 3.755411 3.775384 8.240744 8.129160 9.795879 7.140831 11.298541 3.650823 0.000000 0.3781127 0.0937016 0.0835670 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= 264 265 265 266 266 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 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 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= 16290 NPrTT= 83999 LenC2= 13064 LenP2D= 40639. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 1.28D-03 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 262 262 263 264 264 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1698.81985757815 -1697.93798442011 0.881873158043 -1699.32769607301 -1.389711652897 -1699.51478121714 -0.187085144133 -1699.62667887171 -0.111897654570 -1699.64673888203 -0.020060010322 -1699.65101511512 -0.004276233092 -1699.65130055605 -0.000285440925 -1699.65134068329 -0.000040127243 -1699.65134714031 -0.000006457018 -1699.65144822624 -0.000101085930 -1699.65145079998 -0.000002573744 -1699.65144866067 0.000002139315 -1699.65145182602 -0.000003165349 -1699.65145191736 -0.000000091348 -1699.65145192371 -0.000000006347 -1699.65145192380 -0.000000000092 -1699.65145192382 -0.000000000016 -1699.65145192385 -0.000000000029 -1699.65145192 19 1.695410843280e+03 -9.187007135427e+03 3.197159179259e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 264002 IEndB= 264002 NGot= 402653184 MDV= 402486763 LenX= 402486763 LenY= 402405666 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. -2.15742194e-02 -1.79722870e+00 1.63209269e-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 15 8 8 8 8 8 8 8 8 8 8 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 -0.002735341 0.012978288 0.001885432 0.011765993 0.005799583 0.026783916 0.004877386 0.027187487 -0.005706069 -0.010386599 0.028383236 -0.008488350 -0.007454454 0.035812129 0.005598184 -0.025693531 -0.015062655 -0.000514828 0.030828874 -0.052032233 -0.009320859 0.031462916 0.032500456 -0.004858319 -0.002254747 -0.034206460 0.048945494 0.038000735 -0.029262651 -0.038632825 -0.071576966 0.031132966 -0.031261667 0.015267858 -0.021213904 0.001065088 -0.002516025 0.007228614 -0.001173568 -0.005521272 0.007774285 0.002173028 0.008971442 0.025432032 -0.000646301 -0.012561600 -0.007891044 0.009837584 -0.008409606 -0.006461226 -0.010811215 -0.007700115 0.004073039 0.001021795 -0.029161601 -0.011081554 -0.007190292 0.026478301 -0.011783029 0.007068271 -0.029208746 0.018418603 0.009409788 0.017459922 -0.002109480 -0.003643738 -0.006263353 -0.063478504 -0.002443891 -0.002576040 0.052886114 0.003965393 -0.003489032 -0.027007160 0.000066685 0.011320267 0.007344858 -0.002793874 -0.002606767 -0.011819017 0.001283844 -0.004092071 0.000504281 0.000629902 -0.002941692 0.004516066 0.001465523 0.001955511 -0.004169320 0.004731763 0.008966825 -0.006055614 -0.000137692 0.015247776 -0.003901821 -0.012442973 0.010536770 0.003434401 0.014174983 0.005694943 0.009237716 0.000178620 -0.006123044 -0.005312059 0.001304982 0.005490467 0.000265384 -0.001108174 -0.002831681 -0.001352164 0.004606149 0.001778294 -0.000709646 -0.005021790 0.071576966 0.018790033 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1699.73563138258 -1699.73564347279 -0.000012090217 -1699.73564336116 0.000000111635 -1699.73564356315 -0.000000201989 -1699.73564357181 -0.000000008663 -1699.73564357587 -0.000000004055 -1699.73564357637 -0.000000000507 -1699.73564357651 -0.000000000136 -1699.73564358 8 1.692962543543e+03 -8.991133953508e+03 3.101407723025e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 264002 IEndB= 264002 NGot= 402653184 MDV= 402486763 LenX= 402486763 LenY= 402405666 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -76.545734 -18.818588 -18.817437 -18.817429 -18.816514 -18.800792 -18.778851 -18.774853 -18.770177 -18.766563 -18.762210 -14.108286 -14.089817 -14.076829 -14.075364 -10.078803 -10.059803 -10.042946 -10.038351 -10.035635 -9.996367 -9.981518 -9.979325 -9.978413 -9.971333 -6.514187 -4.730675 -4.730518 -4.729897 -1.023552 -1.012635 -1.005059 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0.83050 0.15125 0.17141 0.13632 0.51610 0.27939 0.50831 0.16637 0.51270 0.22259 0.51196 0.21344 0.51122 0.23388 0.50847 0.19569 0.48235 0.14281 0.47439 0.16333 0.48218 0.15947 0.48050 0.15012 0.47971 0.16281 0.46777 0.13402 0.46632 0.12802 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 P O O O O O O O O O O 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 1.391259 -0.242934 -0.465534 -0.446514 -0.534653 -0.279308 -0.242339 -0.217076 -0.675104 -0.675651 -0.579939 -0.192387 -0.457924 -0.410947 -0.416797 -0.022761 -0.290180 -0.115020 -0.060172 -0.316558 0.385799 0.252062 0.121845 0.111206 0.133554 0.204513 0.325320 0.264708 0.274598 0.254897 0.295842 0.374842 0.362282 0.358352 0.369378 0.357473 0.398207 0.405663 0.00000 -4.81684503e-01 -1.04855723e-01 -6.03229826e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2243 -0.2665 -1.5333 1.9801 -188.2539 -155.0347 -145.8764 15.3294 -20.7558 -11.4294 -25.1989 8.0203 17.1786 15.3294 -20.7558 -11.4294 107.0940 29.6245 -47.6706 -39.4258 -111.8854 59.7383 -12.0612 27.0051 -35.9211 -33.3747 -13753.6393 -2393.6054 -872.7252 319.9226 -1177.1898 340.3441 -143.1263 -354.5827 -185.8754 -2518.0420 -2167.7710 -525.3195 -226.2240 19.4890 -95.4953 0 -1699.7356436 9.352E-9 1.026E-5 -18.734787,5.9629107,12.7718763,11.3970151,-15.4314551,-8.4974691 C01 [X(C10H13N4O10P1)] -0.4816845 -0.1048557 -0.6032298 @ -0.000009338 0.000020945 -0.000024864 0.000008205 0.000003839 -0.000007298 -0.000015604 0.000029589 -0.000012208 -0.000004198 -0.000015789 0.000005476 0.000010917 0.000001209 0.000022246 0.000010266 0.000002914 0.000000914 -0.000008402 0.000009106 0.000014247 -0.000007036 -0.000001370 0.000006123 0.000007521 -0.000000022 0.000009533 0.000006156 -0.000011812 -0.000022059 0.000007927 -0.000009516 -0.000008073 0.000000646 0.000003679 -0.000001922 -0.000006010 -0.000003284 0.000016516 -0.000005214 0.000001816 0.000002245 -0.000003077 -0.000006974 0.000017827 -0.000007554 -0.000004291 0.000012795 0.000011755 -0.000040062 0.000008127 -0.000002806 0.000024059 0.000008267 -0.000012715 -0.000000868 0.000001351 -0.000012049 0.000002075 -0.000019698 0.000006348 -0.000003504 -0.000000993 -0.000007517 -0.000009690 0.000006295 0.000000070 0.000012050 0.000000118 0.000019911 -0.000011536 0.000005885 0.000000781 0.000010708 0.000005639 0.000000000 0.000001344 -0.000004882 0.000002382 0.000007002 -0.000006889 0.000002262 -0.000010401 -0.000013258 -0.000004247 0.000001573 -0.000006435 0.000006034 0.000001635 0.000001554 -0.000002590 -0.000001031 -0.000001718 0.000015017 -0.000012211 0.000001089 0.000005682 0.000005766 -0.000015982 -0.000003534 0.000004767 -0.000002391 0.000004220 -0.000001941 0.000006079 0.000000668 0.000004360 0.000004693 -0.000013111 0.000000155 -0.000011530 -0.000001769 -0.000004289 0.000003180 367.10156099999983 AuxInfo=1/0/N:20,19,23,18,17,21,24,16,25,22,15,13,14,12,4,3,7,8,6,9,10,11,5,2,1/E:(20,21)/CRV:3.3,6.3,7.3,9.3,10.3,17.1,18.1,19.1,22.1,25.4/rA:38P4OOOOO1O1O1OOO1NNNNCCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s1;;;;s1;s1;s1;;;;;s2s12;s3s16;s4s17;s2s18;s5s19;s12s13;s6s12s14;s15s21;s7s14s23;s8s13s15;s16;s17;s18;s19;s20;s20;s3;s4;s13;s14;s15;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000135825 EM64L-G09RevD.01 11-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C10H13N4O10P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 367.10156099999983 0 1 AuxInfo=1/0/N:20,19,23,18,17,21,24,16,25,22,15,13,14,12,4,3,7,8,6,9,10,11,5,2,1/E:(20,21)/CRV:3.3,6.3,7.3,9.3,10.3,17.1,18.1,19.1,22.1,25.4/rA:38P4OOOOO1O1O1OOO1NNNNCCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s1;;;;s1;s1;s1;;;;;s2s12;s3s16;s4s17;s2s18;s5s19;s12s13;s6s12s14;s15s21;s7s14s23;s8s13s15;s16;s17;s18;s19;s20;s20;s3;s4;s13;s14;s15;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30586.inp" -scrdir="/scratch/" chk=000135825-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 000135825 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 31 16 16 16 16 16 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 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 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| 0.000509 0.000096 0.094626 0.028066 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.365117e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2497.0280254283 284 664 284 98 98 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 0 367.10156099999983 AuxInfo=1/0/N:20,19,23,18,17,21,24,16,25,22,15,13,14,12,4,3,7,8,6,9,10,11,5,2,1/E:(20,21)/CRV:3.3,6.3,7.3,9.3,10.3,17.1,18.1,19.1,22.1,25.4/rA:38P4OOOOO1O1O1OOO1NNNNCCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s1;;;;s1;s1;s1;;;;;s2s12;s3s16;s4s17;s2s18;s5s19;s12s13;s6s12s14;s15s21;s7s14s23;s8s13s15;s16;s17;s18;s19;s20;s20;s3;s4;s13;s14;s15;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.174912 0.000000 6.947648 3.617915 0.000000 5.667310 3.083721 2.683399 0.000000 1.703776 3.721032 5.298068 4.003659 0.000000 5.529153 3.144975 4.088734 5.114730 4.462066 0.000000 9.909591 6.245998 7.059914 8.652527 8.925358 4.689964 0.000000 11.283103 6.129138 6.493224 7.470858 9.822596 7.129171 5.527424 0.000000 1.736562 5.337921 7.858617 6.347399 2.760929 6.154703 10.070026 11.283292 0.000000 1.712473 5.383935 7.136713 6.459533 2.611458 4.802437 9.026648 11.232373 2.609686 0.000000 1.579257 6.450363 7.730966 6.297040 2.751886 6.830552 11.350619 12.568364 2.803622 2.858581 0.000000 6.894279 2.402108 3.289645 4.457736 5.493801 2.361736 4.197436 4.851130 7.266063 6.612188 8.191717 0.000000 8.968509 3.856426 4.375343 5.385382 7.485513 4.855571 4.673023 2.410342 9.114815 8.908359 10.237145 2.509894 0.000000 7.666201 4.294779 5.206435 6.645639 6.632294 2.332550 2.360415 5.859659 8.001154 6.849029 9.060456 2.391197 4.065529 0.000000 10.287153 5.473924 6.095066 7.454153 8.969918 5.486089 3.119678 2.409597 10.359517 9.900599 11.672572 3.598376 2.236583 3.736811 0.000000 6.126100 1.464815 2.441817 2.999713 4.561430 2.856652 5.668103 5.422745 6.568652 6.188928 7.300026 1.473782 3.032012 3.755857 4.734014 0.000000 5.672853 2.431172 1.469019 2.455827 4.048331 2.928783 6.556589 6.667748 6.505500 5.784666 6.622990 2.570597 4.318853 4.445967 5.954798 1.551299 0.000000 4.665588 2.424568 2.491650 1.462745 2.965355 3.833636 7.823166 7.624451 5.496440 5.197639 5.472352 3.740501 5.318016 5.643513 7.137720 2.412437 1.554715 0.000000 3.988156 1.501456 3.688743 2.420097 2.396539 3.608808 7.487899 7.505004 4.400519 4.518326 5.103793 3.591927 5.215260 5.341380 6.911538 2.412863 2.432493 1.536436 0.000000 2.783067 2.444736 4.688991 3.779671 1.493996 3.276666 7.520209 8.515160 3.283425 3.024280 4.134312 4.162327 6.187507 5.279022 7.554656 3.394281 3.271595 2.588139 1.534505 0.000000 8.180143 3.359637 4.101613 5.342258 6.784716 3.597220 3.675205 3.532194 8.403543 7.909433 9.506258 1.394571 1.387466 2.695576 2.256817 2.496593 3.741638 4.899564 4.725211 5.418974 0.000000 6.546563 3.073811 4.040768 5.294865 5.369092 1.263693 3.689104 5.941740 6.990721 5.926808 7.893575 1.428550 3.760490 1.400672 4.223456 2.515053 3.106484 4.246892 4.001862 4.039792 2.426557 0.000000 9.085031 4.539831 5.288970 6.709324 7.816045 4.108440 2.430048 3.539083 9.248490 8.600897 10.475932 2.453915 2.244485 2.361765 1.406452 3.794812 4.937797 6.166590 5.919453 6.397862 1.392305 2.845375 0.000000 8.940096 5.035002 5.869362 7.392210 7.845915 3.699783 1.264426 4.907320 9.146703 8.196952 10.361169 2.935830 3.621054 1.439324 2.575405 4.406370 5.337253 6.593844 6.289130 6.435197 2.482178 2.569595 1.436732 0.000000 10.282122 5.198089 5.684763 6.808156 8.852706 5.915773 4.462487 1.252104 10.340361 10.127594 11.598956 3.690041 1.445638 4.612346 1.404245 4.443487 5.710710 6.760124 6.608890 7.505191 2.327432 4.709898 2.316000 3.719678 0.000000 6.953847 2.108554 2.420357 2.884924 5.333512 3.916131 6.097726 4.773345 7.334356 7.177036 8.050801 2.087486 2.528751 4.477374 4.572772 1.106457 2.149422 2.854695 3.031053 4.272492 2.539823 3.400583 3.930930 4.844063 3.969976 0.000000 5.444642 2.957482 2.146757 3.398860 3.976523 2.209078 6.238986 7.232086 6.414955 5.269039 6.418879 2.710260 4.865103 4.007803 6.173410 2.208480 1.100597 2.208338 2.896008 3.213769 4.011752 2.707225 4.998116 5.098769 6.170695 3.045309 0.000000 4.167381 3.361132 3.032599 2.129063 2.565060 4.172735 8.497831 8.672245 5.292647 4.752380 4.748772 4.581496 6.344365 6.227228 8.077553 3.389021 2.232176 1.105749 2.203313 2.705725 5.827397 4.838569 7.029095 7.308891 7.777616 3.913434 2.473712 0.000000 4.102982 2.115190 4.389941 2.452585 2.654203 4.672123 8.331202 7.830339 4.253432 4.968223 5.093032 4.436170 5.687590 6.283140 7.506382 3.186403 3.331533 2.171635 1.101759 2.186623 5.409718 4.986108 6.642287 7.131321 7.057258 3.525178 3.936557 2.763814 0.000000 2.899287 2.685061 5.573562 4.563930 2.146613 3.695855 7.505545 8.594166 2.788556 3.057026 4.402923 4.493974 6.375346 5.410086 7.603041 3.904201 4.140481 3.529278 2.175551 1.104517 5.616041 4.328904 6.487996 6.488514 7.600938 4.745852 4.114801 3.768195 2.510700 0.000000 3.213278 2.741373 4.497158 4.239269 2.130534 2.374569 6.856543 8.458781 3.940045 2.890839 4.548517 3.790459 6.088569 4.547230 7.240567 3.318675 3.056411 2.850513 2.205609 1.101393 5.128335 3.351323 5.976652 5.823882 7.360294 4.346914 2.646117 2.879058 3.117271 1.803317 0.000000 7.211809 4.403271 0.987580 3.415332 5.637983 4.256795 7.273161 7.145633 8.286141 7.287881 7.901419 3.843337 5.082665 5.422766 6.592380 3.225798 2.036167 3.067924 4.359673 5.149294 4.686158 4.337002 5.732460 6.153194 6.309070 3.345591 2.256758 3.307865 5.134167 6.104577 4.802920 0.000000 6.462653 3.660860 2.097215 0.996581 4.787705 5.335353 8.654374 7.288646 7.256226 7.148368 7.038267 4.527105 5.285075 6.729120 7.353774 3.167988 2.441629 1.993917 3.223400 4.535046 5.317513 5.426850 6.670983 7.403906 6.669694 2.887011 3.404455 2.546513 3.410834 5.381653 4.818355 2.775987 0.000000 8.839675 3.695246 4.077795 4.765285 7.289931 5.252585 5.667810 2.714757 8.991608 8.972258 10.026015 2.914788 1.018263 4.850990 3.205476 2.924120 4.146387 4.950310 4.930683 6.097820 2.174722 4.304991 3.238516 4.573750 2.152775 2.104074 4.890968 6.015864 5.259008 6.337056 6.147541 4.891819 4.647815 0.000000 7.681937 4.977191 5.889213 7.323406 6.827853 2.503873 2.550252 6.825748 8.051892 6.660209 9.066449 3.300975 5.090254 1.025413 4.612922 4.557361 5.058450 6.194170 5.866111 5.549048 3.720648 2.052098 3.293328 2.099134 5.586960 5.376296 4.436860 6.641051 6.844032 5.647399 4.698332 5.992663 7.437063 5.871351 0.000000 11.153953 6.434143 7.050569 8.471590 9.889072 6.249436 3.048508 2.780993 11.185019 10.683934 12.566987 4.532567 3.223369 4.275710 1.018100 5.728872 6.925993 8.133721 7.880759 8.454277 3.237253 4.990995 2.159490 2.926011 2.145269 5.590657 7.082208 9.056867 8.479728 8.453880 8.100384 7.496439 8.361026 4.156977 5.024724 0.000000 2.325998 5.863085 8.368961 6.591286 3.291630 7.008432 10.900931 11.767844 0.991354 3.502528 2.925383 7.949131 9.652318 8.845873 11.006110 7.138930 7.079734 5.926310 4.858820 3.964916 9.048355 7.796517 9.955484 9.947177 10.890085 7.807129 7.099467 5.719402 4.498034 3.500447 4.749605 8.837698 7.535695 9.444678 8.952479 11.850226 0.000000 2.323506 6.213000 8.099709 7.423499 3.526363 5.519120 9.500770 11.972281 2.801526 0.989729 3.233118 7.397061 9.688244 7.425235 10.560537 7.066643 6.734322 6.174320 5.422141 3.909335 8.654965 6.625555 9.256506 8.759869 10.856739 8.067408 6.188279 5.739793 5.818052 3.755411 3.775384 8.240744 8.129160 9.795879 7.140831 11.298540 3.650823 0.000000 C10H13N4O10P 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 0 367.10156099999983 AuxInfo=1/0/N:20,19,23,18,17,21,24,16,25,22,15,13,14,12,4,3,7,8,6,9,10,11,5,2,1/E:(20,21)/CRV:3.3,6.3,7.3,9.3,10.3,17.1,18.1,19.1,22.1,25.4/rA:38P4OOOOO1O1O1OOO1NNNNCCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s1;;;;s1;s1;s1;;;;;s2s12;s3s16;s4s17;s2s18;s5s19;s12s13;s6s12s14;s15s21;s7s14s23;s8s13s15;s16;s17;s18;s19;s20;s20;s3;s4;s13;s14;s15;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3781127 0.0937016 0.0835670 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= 16290 NPrTT= 83999 LenC2= 13064 LenP2D= 40639. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 1.28D-03 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 261 262 262 263 264 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1698.91747345979 -1699.01002805877 -0.092554598980 -1699.13104308082 -0.121015022054 -1697.58245791360 1.548585167224 -1699.65018988883 -2.067731975234 -1699.67631760845 -0.026127719620 -1699.72809920492 -0.051781596469 -1699.73500120715 -0.006902002233 -1699.73540293525 -0.000401728095 -1699.73545838397 -0.000055448721 -1699.73546456307 -0.000006179099 -1699.73559758521 -0.000133022140 -1699.73559945616 -0.000001870952 -1699.73559801397 0.000001442188 -1699.73560010535 -0.000002091381 -1699.73560016681 -0.000000061456 -1699.73560016921 -0.000000002396 -1699.73560016941 -0.000000000207 -1699.73560016952 -0.000000000103 -1699.73560016947 0.000000000050 -1699.73560017 20 1.692962610744e+03 -8.991134092732e+03 3.101407856390e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 264466 IEndB= 264466 NGot= 402653184 MDV= 402486299 LenX= 402486299 LenY= 402405202 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= 402652516 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= 700000000 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= 1.82D-14 1.00D-09 XBig12= 4.50D+02 1.46D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.82D-14 1.00D-09 XBig12= 2.25D+02 2.40D+00. 114 vectors produced by pass 2 Test12= 1.82D-14 1.00D-09 XBig12= 1.03D+00 9.40D-02. 114 vectors produced by pass 3 Test12= 1.82D-14 1.00D-09 XBig12= 1.85D-03 3.75D-03. 103 vectors produced by pass 4 Test12= 1.82D-14 1.00D-09 XBig12= 9.55D-07 6.30D-05. 26 vectors produced by pass 5 Test12= 1.82D-14 1.00D-09 XBig12= 7.42D-11 6.64D-07. 3 vectors produced by pass 6 Test12= 1.82D-14 1.00D-09 XBig12= 1.36D-14 1.49D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 588 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 197.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 261.869 3.178 198.066 17.611 -17.257 133.701 437.893 29.300 416.469 51.912 -53.891 240.970 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5570.100S 2017-07-11T06:35:07.000+02:00 -76.54573 -18.81859 -18.81744 -18.81742 -18.81652 -18.80078 -18.77883 -18.77485 -18.77018 -18.76656 -18.76221 -14.10828 -14.08981 -14.07681 -14.07537 -10.07880 -10.05980 -10.04294 -10.03836 -10.03564 -9.99638 -9.98153 -9.97932 -9.97841 -9.97134 -6.51418 -4.73067 -4.73052 -4.72989 -1.02355 -1.01263 -1.00506 -0.99481 -0.97746 -0.97434 -0.95808 -0.95683 -0.95107 -0.94163 -0.91757 -0.90432 -0.88101 -0.86178 -0.75255 -0.73896 -0.72408 -0.67064 -0.65872 -0.64166 -0.62169 -0.60478 -0.59711 -0.56886 -0.56233 -0.55011 -0.52181 -0.51952 -0.51026 -0.49366 -0.49140 -0.47933 -0.47818 -0.47317 -0.46740 -0.44670 -0.44146 -0.43561 -0.42384 -0.41766 -0.40818 -0.40600 -0.39000 -0.38451 -0.38143 -0.37964 -0.37511 -0.36160 -0.35493 -0.34504 -0.34129 -0.32834 -0.31916 -0.31377 -0.30807 -0.30543 -0.30375 -0.28660 -0.27942 -0.27714 -0.26968 -0.26708 -0.26609 -0.26091 -0.24870 -0.24535 -0.23799 -0.23730 -0.20392 -0.08684 -0.08259 -0.06401 -0.02383 -0.01633 -0.00841 -0.00422 0.01017 0.03206 0.03573 0.03923 0.04982 0.05066 0.05323 0.05884 0.06396 0.06878 0.07513 0.07967 0.09751 0.09896 0.10200 0.10678 0.11094 0.12564 0.13331 0.13758 0.14274 0.15124 0.15568 0.16280 0.16705 0.18115 0.18802 0.19735 0.20388 0.21245 0.21488 0.21984 0.23443 0.24689 0.25525 0.26136 0.26916 0.27457 0.27814 0.28360 0.29063 0.29686 0.30774 0.31434 0.32551 0.33019 0.33484 0.33650 0.34812 0.35903 0.36117 0.37144 0.37498 0.38842 0.39843 0.40020 0.41069 0.41369 0.42566 0.42923 0.44057 0.44209 0.45862 0.46511 0.47538 0.47820 0.49517 0.49700 0.51427 0.51810 0.53394 0.53720 0.54186 0.55484 0.55780 0.57870 0.59277 0.60320 0.60428 0.62416 0.64474 0.65121 0.65664 0.67370 0.68442 0.69396 0.71229 0.72012 0.72578 0.73407 0.73761 0.74875 0.75251 0.75884 0.76522 0.78044 0.78337 0.78757 0.79802 0.80063 0.80568 0.81346 0.81797 0.83102 0.83734 0.85115 0.85886 0.86541 0.87205 0.89620 0.90510 0.91595 0.92660 0.92788 0.94796 0.95647 0.97668 0.98584 0.99771 1.00473 1.01999 1.02557 1.04984 1.05635 1.06128 1.09293 1.10541 1.11183 1.14518 1.15495 1.18200 1.21653 1.26494 1.28217 1.31993 1.32442 1.34454 1.35817 1.40933 1.45253 1.49285 1.51834 1.54990 1.62346 1.66660 1.69202 1.70210 1.74289 1.77114 1.79115 4.56257 4.57990 4.67142 6.11599 22.25880 22.36038 22.40485 22.42000 22.49355 22.52338 22.54138 22.59203 22.62202 22.66481 31.41871 31.42629 31.46007 31.51435 41.35439 41.39886 41.45518 41.46674 41.51638 41.51961 41.52095 41.53687 41.54253 41.54752 166.45825 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 P O O O O O O O O O O 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 1.391385 -0.242976 -0.465513 -0.446533 -0.534688 -0.279272 -0.242330 -0.217074 -0.675145 -0.675674 -0.579967 -0.192380 -0.457786 -0.410883 -0.416795 -0.022692 -0.290474 -0.114842 -0.059883 -0.316687 0.385691 0.251886 0.121866 0.111153 0.133576 0.204529 0.325409 0.264637 0.274516 0.254900 0.295850 0.374843 0.362276 0.358349 0.369378 0.357473 0.398210 0.405665 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 P O O O O O O O O O O N N N N C C C C C C C C C C 1.391385 -0.242976 -0.090670 -0.084256 -0.534688 -0.279272 -0.242330 -0.217074 -0.276935 -0.270008 -0.579967 -0.192380 -0.099437 -0.041504 -0.059322 0.181837 0.034934 0.149794 0.214632 0.234064 0.385691 0.251886 0.121866 0.111153 0.133576 0.00000 5.02076027e-01 -1.63792487e-01 5.72591192e-01 2.61869324e+02 3.17800568e+00 1.98065959e+02 1.76105458e+01 -1.72572348e+01 1.33701189e+02 -6.2301 -4.8720 -3.5028 -0.0009 -0.0002 0.0008 7.1694 17.4946 24.5878 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 -4.8346 17.4768 24.5587 29.3868 51.0179 67.4220 73.3876 113.7926 122.4368 129.0633 144.6788 156.7148 167.0992 179.0008 194.4621 205.7465 220.0055 238.2522 242.0609 255.7914 269.9236 280.7308 300.8547 321.5485 346.1616 350.4813 371.9024 378.0637 384.3202 398.3975 417.8725 448.3561 475.9702 488.8360 523.9063 537.0724 542.0378 558.2096 574.3787 579.5833 615.3895 632.1212 652.4206 679.3668 689.6725 706.7522 709.3507 714.3700 725.6576 748.4375 754.5602 760.4096 816.0657 839.8134 891.9007 897.8849 929.3613 946.7753 952.8111 980.7594 1001.6171 1005.9532 1010.5848 1022.3453 1048.0791 1054.9377 1086.7340 1093.0932 1113.2629 1140.3696 1169.1807 1183.1269 1191.1436 1207.1175 1229.3840 1244.8378 1260.9749 1265.2538 1279.5813 1306.4304 1310.2472 1313.7507 1330.4362 1356.4703 1360.4856 1366.5726 1385.0600 1402.7747 1437.6648 1488.5303 1524.9552 1602.1398 1640.5937 1681.9108 1721.5183 3020.0547 3025.1294 3028.4689 3077.2042 3090.6212 3114.3406 3476.6023 3524.2022 3594.5196 3611.5873 3613.0766 3614.0013 3620.1982 7.0863 9.6112 8.9966 7.5843 8.8953 7.4659 7.1232 8.3410 7.5891 6.3562 7.6665 1.6492 4.0010 6.8661 8.0272 5.0800 1.3997 4.3843 4.2372 6.4550 3.4877 3.8261 3.8913 9.1616 6.5789 7.8605 4.2026 1.9639 4.4085 8.0031 7.6043 8.6430 5.5789 2.2584 2.1909 2.5763 1.6333 3.5944 1.2429 7.4094 2.3258 9.2170 6.6635 5.0923 3.2921 10.2854 5.7743 6.6505 10.2120 6.4702 5.4411 2.5561 4.2986 4.0413 3.0136 3.4005 4.6423 6.8853 3.6463 4.8651 1.3426 3.3738 1.3357 4.1533 2.5374 5.5106 2.9045 5.5121 2.0373 3.0152 4.0086 1.4686 1.2021 1.3615 3.3973 1.2060 4.1680 1.4274 1.2520 1.7037 1.6025 1.5291 1.3090 1.3455 1.4647 1.5437 1.6492 1.4157 6.6502 1.0801 6.5768 6.7611 9.1001 7.3755 8.6050 1.0833 1.0861 1.0594 1.0886 1.0878 1.1072 1.0646 1.0770 1.0662 1.0665 1.0676 1.0809 1.0816 0.0001 0.0017 0.0032 0.0039 0.0136 0.0200 0.0226 0.0636 0.0670 0.0624 0.0945 0.0239 0.0658 0.1296 0.1788 0.1267 0.0399 0.1466 0.1463 0.2488 0.1497 0.1777 0.2075 0.5581 0.4645 0.5689 0.3425 0.1654 0.3836 0.7484 0.7823 1.0237 0.7447 0.3180 0.3543 0.4378 0.2827 0.6599 0.2416 1.4664 0.5189 2.1699 1.6711 1.3848 0.9226 3.0269 1.7119 1.9996 3.1683 2.1354 1.8253 0.8708 1.6867 1.6793 1.4124 1.6152 2.3624 3.6364 1.9504 2.7572 0.7936 2.0115 0.8037 2.5576 1.6422 3.6133 2.0210 3.8805 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