Gaussian 09 GINC-KIMIK2070 CBGUSER 000259537 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 252.18339999999984 0 1 AuxInfo=1/0/N:15,16,19,20,17,18,13,14,11,12,7,8,5,6,9,10,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:36O1O1NNC3C3C3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;;;s5;s6;s1s3s5;s2s4s6;s5;s6;s7;s8;s7;s8;s11;s12;s13s17;s14s18;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s3;s4;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29109.inp" -scrdir="/scratch/" chk=000259537.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000259537 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 11 11 12 12 13 13 14 14 15 15 15 16 16 16 17 17 18 18 19 20 9 10 4 9 31 10 32 7 9 11 8 10 12 13 15 14 16 17 21 18 22 19 23 20 24 25 26 27 28 29 30 19 33 20 34 35 36 1.2156 1.2156 1.4071 1.4314 1.0308 1.4316 1.0309 1.4083 1.4891 1.4033 1.4083 1.4891 1.4033 1.4061 1.4903 1.4061 1.4904 1.3942 1.0926 1.3942 1.0926 1.3946 1.0888 1.3946 1.0888 1.1005 1.0971 1.1055 1.0971 1.1055 1.1005 1.401 1.0884 1.401 1.0884 1.0905 1.0905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 9 3 3 10 7 7 9 8 8 10 5 5 13 6 6 14 1 1 3 2 2 4 5 5 17 6 6 18 7 7 19 8 8 20 7 7 7 25 25 26 8 8 8 28 28 29 11 11 19 12 12 20 13 13 17 14 14 18 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 9 31 31 10 32 32 9 11 11 10 12 12 13 15 15 14 16 16 3 5 5 4 6 6 17 21 21 18 22 22 19 23 23 20 24 24 25 26 27 26 27 27 28 29 30 29 30 30 19 33 33 20 34 34 17 35 35 18 36 36 118.4104 112.0982 119.2557 118.3905 112.087 119.2207 120.419 120.592 118.958 120.4216 120.5921 118.9554 118.7555 120.6887 120.5546 118.7547 120.6939 120.5502 119.8819 126.446 113.4415 119.8868 126.4414 113.4405 120.0077 119.9872 120.0009 120.0081 119.987 120.0007 120.4677 119.6664 119.8652 120.4682 119.6642 119.8669 111.3392 113.1057 111.2492 107.2464 106.6731 106.8823 113.1044 111.2534 111.3366 106.8782 107.246 106.6774 119.7381 120.121 120.1406 119.7381 120.1227 120.139 120.4344 119.8238 119.7416 120.4342 119.8258 119.7398 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 31 31 4 4 31 31 3 3 32 32 9 9 11 11 7 7 11 11 7 7 9 9 10 10 12 12 8 8 12 12 8 8 10 10 5 5 15 15 5 5 5 13 13 13 6 6 16 16 6 6 6 14 14 14 5 5 21 21 6 6 22 22 7 7 23 23 8 8 24 24 11 11 33 33 12 12 34 34 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 4 4 4 4 9 9 9 9 10 10 10 10 7 7 7 7 9 9 9 9 11 11 11 11 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 15 15 14 14 14 14 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 10 32 10 32 1 5 1 5 2 6 2 6 13 15 13 15 1 3 1 3 17 21 17 21 14 16 14 16 2 4 2 4 18 22 18 22 19 23 19 23 25 26 27 25 26 27 20 24 20 24 28 29 30 28 29 30 19 33 19 33 20 34 20 34 17 35 17 35 18 36 18 36 13 35 13 35 14 36 14 36 83.7587 -61.1451 -61.2568 153.8393 18.4837 -166.6834 160.9736 -24.1936 18.5206 -166.6548 160.8994 -24.276 -178.7747 1.6204 -0.8196 179.5754 60.8248 -113.6045 -117.1634 68.4074 0.4818 -178.7691 178.4663 -0.7845 -178.7807 1.6189 -0.8226 179.577 60.815 -113.606 -117.1762 68.4028 0.4833 -178.7687 178.4709 -0.7811 0.6177 -179.6911 -179.7768 -0.0856 71.1886 -167.9645 -47.6546 -108.4092 12.4377 132.7475 0.6204 -179.6851 -179.7786 -0.0841 -167.8956 -47.5889 71.2608 12.5112 132.8179 -108.3323 0.0701 -179.7415 179.3209 -0.4908 0.0705 -179.7427 179.3224 -0.4908 -0.0784 179.7608 -179.769 0.0701 -0.0793 179.7622 -179.7732 0.0683 -0.2716 179.8891 179.54 -0.2993 -0.2722 179.8862 179.5409 -0.3007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 187 216 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 36 36 36 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= 11628 NPrTT= 59808 LenC2= 9872 LenP2D= 31493. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 6.61D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00139 0.00403 0.00651 0.00889 0.00915 0.01007 0.01282 0.01543 0.01586 0.01661 0.01725 0.02003 0.02038 0.02066 0.02073 0.02081 0.02085 0.02098 0.02114 0.02115 0.02120 0.02125 0.02128 0.02139 0.02202 0.02325 0.02711 0.04225 0.04616 0.07105 0.07239 0.07345 0.07370 0.11889 0.15058 0.15928 0.15939 0.15994 0.15997 0.15999 0.16000 0.16000 0.16001 0.16003 0.16011 0.16018 0.16058 0.16126 0.16204 0.21570 0.21947 0.22003 0.22061 0.22402 0.22540 0.22826 0.24503 0.24641 0.24985 0.25025 0.25067 0.25457 0.27614 0.28611 0.32877 0.33038 0.33087 0.33417 0.33610 0.33693 0.33945 0.34004 0.34149 0.34541 0.34582 0.34761 0.34784 0.34899 0.34956 0.34990 0.35001 0.35055 0.35825 0.39051 0.40844 0.41499 0.41538 0.41828 0.42658 0.42953 0.44008 0.44795 0.45121 0.45199 0.45340 0.45898 0.46389 0.46527 0.48327 0.49813 0.80100 0.97257 RFO step: Lambda=-4.80844992D-08. 1 2 0.00160065 0.00000090 0.00000071 0.00000052 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 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 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 2.41833 2.41826 2.64061 2.62034 1.93867 2.62023 1.93867 2.70414 2.82945 2.68758 2.70406 2.82945 2.68755 2.67966 2.86803 2.67947 2.86784 2.66309 2.07169 2.66306 2.07181 2.66920 2.07153 2.66937 2.07157 2.08739 2.08538 2.08529 2.08537 2.08518 2.08765 2.66954 2.06923 2.66942 2.06925 2.07045 2.07042 2.06316 1.97932 2.23495 2.06337 1.97979 2.23414 2.10532 2.09574 2.08169 2.10558 2.09557 2.08161 2.05564 2.14113 2.08639 2.05571 2.14076 2.08669 2.07551 2.19363 2.01401 2.07578 2.19390 2.01347 2.11262 2.08935 2.08046 2.11273 2.08936 2.08035 2.12873 2.06909 2.08536 2.12889 2.06897 2.08533 1.95228 1.92940 1.93583 1.89496 1.84544 1.90337 1.92954 1.93605 1.95219 1.90365 1.89425 1.84558 2.08183 2.09682 2.10448 2.08192 2.09660 2.10461 2.09168 2.09308 2.09840 2.09143 2.09323 2.09851 -3.07413 -0.03959 -0.03824 2.99630 0.02715 -3.10594 -2.99117 0.15893 0.02740 -3.10559 -2.98944 0.16076 -3.12739 0.02182 -0.01803 3.13117 0.58530 -2.56546 -2.52432 0.60811 0.01444 -3.08480 3.12424 0.02500 -3.12844 0.02127 -0.01852 3.13119 0.59204 -2.55882 -2.51813 0.61419 0.01464 -3.08513 3.12500 0.02523 0.01029 -3.13158 -3.13866 0.00265 0.88596 2.99992 -1.16973 -2.24789 -0.13393 1.97960 0.01082 -3.13110 -3.13863 0.00264 3.00593 -1.16312 0.89284 -0.12740 1.98673 -2.24050 -0.00234 -3.13231 3.09712 -0.03286 -0.00226 -3.13227 3.09773 -0.03228 0.00151 3.13667 -3.13980 -0.00463 0.00125 3.13632 -3.14002 -0.00495 -0.00563 -3.14077 3.12430 -0.01085 -0.00568 -3.14072 3.12428 -0.01077 -0.00002 -0.00004 -0.00001 -0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00001 -0.00003 0.00000 -0.00003 -0.00002 0.00001 -0.00003 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00003 -0.00002 -0.00001 0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00003 -0.00001 -0.00003 -0.00002 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 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -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 -0.00002 -0.00001 0.00001 -0.00004 0.00001 -0.00005 0.00000 0.00001 -0.00006 0.00001 0.00000 -0.00007 0.00001 0.00003 0.00000 0.00002 -0.00001 -0.00004 0.00002 -0.00001 0.00001 -0.00003 0.00000 -0.00001 0.00000 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-0.00070 -0.00001 -0.00001 0.00010 0.00010 -0.00066 -0.00070 -0.00075 -0.00077 -0.00081 -0.00086 0.00001 0.00000 -0.00005 -0.00006 -0.00004 0.00000 -0.00014 -0.00010 0.00002 0.00008 -0.00004 0.00002 0.00004 0.00002 0.00004 0.00002 0.00002 -0.00005 0.00003 -0.00003 -0.00001 0.00001 -0.00005 -0.00003 0.00000 -0.00001 0.00002 0.00005 -0.00001 0.00005 0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00003 0.00003 -0.00002 -0.00007 0.00000 -0.00006 -0.00002 0.00000 -0.00004 0.00001 -0.00002 0.00000 -0.00003 0.00000 0.00006 -0.00004 0.00001 -0.00002 0.00003 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00009 0.00007 0.00003 -0.00010 0.00010 0.00003 -0.00004 0.00001 0.00011 -0.00003 -0.00007 0.00002 -0.00008 0.00006 0.00001 0.00003 -0.00005 0.00001 -0.00005 0.00004 0.00008 0.00002 -0.00010 0.00002 -0.00002 0.00000 0.00002 -0.00003 0.00002 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00001 -0.00010 0.00007 0.00003 -0.00004 -0.00008 0.00011 0.00004 -0.00003 0.00006 0.00004 0.00001 -0.00011 -0.00001 0.00003 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00006 0.00041 -0.00029 0.00006 -0.00037 -0.00030 0.00004 0.00011 -0.00041 -0.00033 -0.00080 -0.00073 -0.00003 0.00012 -0.00003 0.00012 0.00000 -0.00007 0.00001 -0.00006 0.00006 0.00004 0.00006 0.00004 -0.00019 -0.00015 0.00002 0.00006 -0.00015 -0.00022 -0.00035 -0.00043 0.00000 0.00006 0.00021 0.00027 0.00000 -0.00008 -0.00015 -0.00023 0.00158 0.00151 0.00172 0.00174 0.00167 0.00188 -0.00007 -0.00006 -0.00010 -0.00010 0.00073 0.00078 0.00066 0.00077 0.00082 0.00069 -0.00005 -0.00007 -0.00004 -0.00005 0.00002 -0.00003 -0.00004 -0.00009 0.00001 0.00000 0.00009 0.00008 0.00008 0.00012 0.00008 0.00012 0.00001 0.00003 0.00003 0.00005 -0.00006 -0.00010 -0.00001 -0.00005 -0.00003 -0.00002 0.00003 0.00001 0.00000 0.00000 0.00002 0.00001 -0.00005 0.00002 0.00000 -0.00010 0.00004 0.00002 -0.00007 0.00002 -0.00007 -0.00005 0.00002 -0.00006 0.00002 -0.00005 0.00001 -0.00005 0.00000 0.00004 -0.00004 0.00002 -0.00002 0.00004 0.00000 0.00002 -0.00001 0.00003 -0.00001 0.00000 0.00000 -0.00007 -0.00009 0.00019 -0.00002 -0.00010 0.00016 0.00007 -0.00006 0.00000 0.00010 -0.00005 -0.00004 0.00002 0.00001 -0.00003 0.00001 0.00009 -0.00010 -0.00003 0.00002 0.00001 0.00001 0.00008 -0.00009 0.00005 -0.00002 -0.00004 0.00004 -0.00004 0.00000 0.00002 -0.00005 0.00003 0.00002 -0.00003 0.00001 -0.00006 0.00005 0.00006 0.00003 -0.00017 0.00009 0.00001 -0.00003 0.00012 0.00002 0.00006 -0.00018 -0.00001 0.00003 -0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00002 -0.00067 -0.00025 -0.00038 0.00004 0.00019 0.00027 -0.00012 -0.00004 -0.00079 -0.00068 -0.00126 -0.00115 -0.00005 0.00007 0.00007 0.00020 -0.00025 -0.00034 -0.00038 -0.00047 -0.00001 0.00003 0.00011 0.00015 -0.00016 -0.00023 -0.00002 -0.00010 -0.00055 -0.00067 -0.00068 -0.00080 0.00007 0.00023 0.00021 0.00036 -0.00008 -0.00010 -0.00020 -0.00023 0.00084 0.00087 0.00104 0.00097 0.00100 0.00117 -0.00007 -0.00008 0.00000 0.00000 0.00008 0.00008 -0.00009 0.00000 0.00001 -0.00017 -0.00004 -0.00007 -0.00008 -0.00011 -0.00002 -0.00003 -0.00018 -0.00019 0.00003 0.00008 0.00005 0.00010 0.00012 0.00014 0.00012 0.00014 0.00003 -0.00001 0.00007 0.00002 -0.00007 -0.00009 -0.00007 -0.00008 2.41830 2.41824 2.64065 2.62034 1.93867 2.62023 1.93869 2.70415 2.82940 2.68760 2.70407 2.82936 2.68759 2.67968 2.86795 2.67949 2.86777 2.66303 2.07171 2.66300 2.07183 2.66915 2.07153 2.66932 2.07157 2.08743 2.08534 2.08531 2.08535 2.08522 2.08765 2.66957 2.06922 2.66945 2.06924 2.07045 2.07042 2.06310 1.97923 2.23514 2.06336 1.97969 2.23429 2.10538 2.09568 2.08168 2.10569 2.09551 2.08156 2.05566 2.14115 2.08635 2.05572 2.14085 2.08659 2.07548 2.19365 2.01402 2.07579 2.19398 2.01338 2.11267 2.08933 2.08042 2.11277 2.08933 2.08034 2.12875 2.06904 2.08539 2.12891 2.06894 2.08534 1.95222 1.92945 1.93589 1.89499 1.84527 1.90345 1.92954 1.93602 1.95230 1.90367 1.89432 1.84540 2.08182 2.09684 2.10447 2.08192 2.09659 2.10461 2.09166 2.09310 2.09841 2.09141 2.09323 2.09853 -3.07479 -0.03984 -0.03862 2.99633 0.02734 -3.10567 -2.99129 0.15889 0.02662 -3.10626 -2.99070 0.15961 -3.12744 0.02189 -0.01796 3.13137 0.58504 -2.56580 -2.52470 0.60764 0.01443 -3.08477 3.12435 0.02515 -3.12860 0.02103 -0.01854 3.13110 0.59149 -2.55949 -2.51882 0.61338 0.01471 -3.08491 3.12521 0.02559 0.01021 -3.13168 -3.13887 0.00242 0.88680 3.00079 -1.16869 -2.24692 -0.13293 1.98078 0.01075 -3.13117 -3.13863 0.00264 3.00601 -1.16304 0.89275 -0.12740 1.98673 -2.24066 -0.00238 -3.13239 3.09703 -0.03297 -0.00228 -3.13230 3.09755 -0.03247 0.00154 3.13675 -3.13975 -0.00453 0.00137 3.13646 -3.13989 -0.00481 -0.00559 -3.14079 3.12436 -0.01083 -0.00575 -3.14081 3.12421 -0.01085 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000010 0.006640 0.001601 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.105135e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 11 11 12 12 13 13 14 14 15 15 15 16 16 16 17 17 18 18 19 20 9 10 4 9 31 10 32 7 9 11 8 10 12 13 15 14 16 17 21 18 22 19 23 20 24 25 26 27 28 29 30 19 33 20 34 35 36 1.2797 1.2797 1.3974 1.3866 1.0259 1.3866 1.0259 1.431 1.4973 1.4222 1.4309 1.4973 1.4222 1.418 1.5177 1.4179 1.5176 1.4092 1.0963 1.4092 1.0964 1.4125 1.0962 1.4126 1.0962 1.1046 1.1035 1.1035 1.1035 1.1034 1.1047 1.4127 1.095 1.4126 1.095 1.0956 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 9 3 3 10 7 7 9 8 8 10 5 5 13 6 6 14 1 1 3 2 2 4 5 5 17 6 6 18 7 7 19 8 8 20 7 7 7 25 25 26 8 8 8 28 28 29 11 11 19 12 12 20 13 13 17 14 14 18 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 9 31 31 10 32 32 9 11 11 10 12 12 13 15 15 14 16 16 3 5 5 4 6 6 17 21 21 18 22 22 19 23 23 20 24 24 25 26 27 26 27 27 28 29 30 29 30 30 19 33 33 20 34 34 17 35 35 18 36 36 118.2106 113.4067 128.0535 118.2226 113.4335 128.0065 120.6257 120.0771 119.2718 120.6411 120.0671 119.2673 117.7795 122.678 119.5411 117.7833 122.6565 119.5586 118.918 125.6855 115.3945 118.9334 125.7011 115.3634 121.0442 119.7107 119.2013 121.0505 119.7118 119.195 121.9674 118.5503 119.4823 121.9762 118.5433 119.4805 111.8573 110.5464 110.9149 108.5732 105.7359 109.0548 110.5542 110.9277 111.852 109.0711 108.5328 105.7441 119.2798 120.1387 120.578 119.285 120.1263 120.5853 119.8444 119.9248 120.2297 119.8301 119.933 120.2358 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 31 31 4 4 31 31 3 3 32 32 9 9 11 11 7 7 11 11 7 7 9 9 10 10 12 12 8 8 12 12 8 8 10 10 5 5 15 15 5 5 5 13 13 13 6 6 16 16 6 6 6 14 14 14 5 5 21 21 6 6 22 22 7 7 23 23 8 8 24 24 11 11 33 33 12 12 34 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 4 4 4 4 9 9 9 9 10 10 10 10 7 7 7 7 9 9 9 9 11 11 11 11 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 15 15 14 14 14 14 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 10 32 10 32 1 5 1 5 2 6 2 6 13 15 13 15 1 3 1 3 17 21 17 21 14 16 14 16 2 4 2 4 18 22 18 22 19 23 19 23 25 26 27 25 26 27 20 24 20 24 28 29 30 28 29 30 19 33 19 33 20 34 20 34 17 35 17 35 18 36 18 36 13 35 13 35 14 36 14 -176.1345 -2.2685 -2.1908 171.6752 1.5558 -177.9571 -171.3813 9.1059 1.5701 -177.9369 -171.2823 9.2107 -179.1862 1.25 -1.033 179.4031 33.5349 -146.9901 -144.6329 34.8421 0.8274 -176.746 179.0055 1.4322 -179.2466 1.2185 -1.0609 179.4042 33.9216 -146.6097 -144.2785 35.1902 0.8388 -176.7652 179.0494 1.4454 0.5898 -179.4263 -179.8321 0.1518 50.7619 171.8829 -67.0207 -128.7946 -7.6736 113.4228 0.6199 -179.3987 -179.8303 0.1512 172.2272 -66.642 51.1559 -7.2997 113.8311 -128.3711 -0.1338 -179.4683 177.4517 -1.8828 -0.1294 -179.4657 177.4867 -1.8495 0.0864 179.7182 -179.8973 -0.2655 0.0715 179.6976 -179.9097 -0.2836 -0.3223 -179.953 179.0091 -0.6215 -0.3252 -179.9501 179.0079 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 252.18339999999984 AuxInfo=1/0/N:15,16,19,20,17,18,13,14,11,12,7,8,5,6,9,10,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:36O1O1NNC3C3C3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;;;s5;s6;s1s3s5;s2s4s6;s5;s6;s7;s8;s7;s8;s11;s12;s13s17;s14s18;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s3;s4;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.865897 0.000000 2.293592 2.737396 0.000000 2.737463 2.293770 1.407134 0.000000 2.417870 4.312157 2.441787 3.734046 0.000000 4.311843 2.417808 3.733965 2.441921 5.770077 0.000000 3.134496 5.675645 3.486913 4.781302 1.408297 6.944716 0.000000 5.675378 3.134398 4.781387 3.487065 6.944832 1.408276 8.149532 0.000000 1.215643 3.434835 1.431403 2.438353 1.489127 4.439367 2.514843 5.683729 0.000000 3.434673 1.215614 2.438243 1.431569 4.439451 1.489140 5.683724 2.514870 3.239283 0.000000 3.452000 4.163309 3.089001 4.314287 1.403263 6.088768 2.442114 7.141000 2.492012 4.665150 0.000000 4.162749 3.452007 4.313999 3.089032 6.088528 1.403292 7.140610 2.442122 4.664843 2.492013 6.588537 0.000000 4.462718 6.662413 4.674075 6.031431 2.421887 8.177337 1.406070 9.339828 3.793655 6.844062 2.799034 8.441684 0.000000 6.662040 4.462689 6.031476 4.674189 8.177383 2.421894 9.339724 1.406110 6.843995 3.793706 8.442033 2.799031 10.578234 0.000000 3.134324 6.327635 3.852797 4.939094 2.519284 7.120795 1.490339 8.366055 2.923125 6.050723 3.809199 7.122312 2.515690 9.437708 0.000000 6.327677 3.134330 4.939513 3.853121 7.121265 2.519348 8.366440 1.490358 6.051045 2.923297 7.123071 3.809272 9.438239 2.515687 8.746500 0.000000 4.684772 5.437001 4.385688 5.666803 2.422780 7.462275 2.817265 8.473757 3.776416 6.025517 1.394209 7.975168 2.426364 9.792688 4.307600 8.358806 0.000000 5.436357 4.684764 5.666518 4.385677 7.461974 2.422788 8.473271 2.817280 6.025155 3.776407 7.975133 1.394184 9.792242 2.426362 8.357913 4.307635 9.358588 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230 231 232 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|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 1.13244 0.85923 0.97111 0.84346 1.24824 1.04387 1.11970 0.38985 0.29226 0.31143 1.13244 0.85923 0.97111 0.84346 1.26372 1.09017 1.05791 0.39746 0.22772 0.36831 1.15933 0.83098 0.84025 0.73485 0.86958 1.10836 1.07077 0.12182 0.34020 0.26731 1.15933 0.83097 0.84030 0.73510 0.86173 1.00004 1.18670 0.10741 0.17083 0.45091 1.17426 0.81383 0.75114 0.43504 0.89792 0.92741 0.81675 -0.10844 -0.11390 0.22006 1.17426 0.81383 0.75114 0.43512 0.89746 0.87197 0.87265 -0.10425 0.06340 0.03861 1.17439 0.81386 0.75991 0.38873 0.92194 0.91538 0.75203 -0.13742 -0.09269 0.19662 1.17439 0.81386 0.75991 0.38881 0.92069 0.83595 0.83272 -0.13207 0.03465 0.06403 1.17450 0.81380 0.79488 0.27856 0.91061 0.80267 0.79237 0.11113 0.13284 0.07847 1.17450 0.81380 0.79489 0.27866 0.91350 0.85462 0.73747 0.10959 0.05785 0.15482 1.17436 0.81399 0.75347 0.54403 0.94746 0.92191 0.75865 0.16137 0.07765 0.24139 1.17436 0.81399 0.75345 0.54405 0.94536 0.83776 0.84494 0.15692 0.16549 0.15793 1.17437 0.81402 0.75422 0.52793 0.93077 0.92979 0.76838 0.14882 0.12130 0.24702 1.17437 0.81402 0.75422 0.52791 0.92876 0.85164 0.84854 0.14493 0.18318 0.18882 1.17413 0.81428 0.72112 0.73668 0.94644 0.87807 0.93380 0.25816 0.15153 0.22822 1.17413 0.81428 0.72113 0.73662 0.94523 0.90698 0.90609 0.25726 0.19205 0.18861 1.17437 0.81414 0.75484 0.51198 0.91758 0.94327 0.76524 -0.04128 0.15838 0.23938 1.17437 0.81414 0.75483 0.51202 0.91677 0.85594 0.85339 -0.03774 0.19960 0.19455 1.17440 0.81412 0.75823 0.51109 0.94225 0.92450 0.74978 0.11397 -0.00033 0.23209 1.17440 0.81412 0.75823 0.51109 0.94137 0.84041 0.83476 0.11955 0.11735 0.10885 0.51507 0.21273 0.51508 0.21271 0.51925 0.23611 0.51925 0.23615 0.50910 0.25487 0.51369 0.25722 0.50496 0.22494 0.51368 0.25723 0.50496 0.22494 0.50910 0.25485 0.48709 0.17394 0.48706 0.17398 0.51852 0.24317 0.51852 0.24317 0.51843 0.24800 0.51843 0.24801 -0.0819 0.7606 -2.2061 2.3350 -89.6803 -113.6634 -119.3146 4.1597 0.3686 2.0338 17.8725 -6.1106 -11.7618 4.1597 0.3686 2.0338 6.3232 -9.0743 27.4280 -17.0770 0.9830 3.7065 23.4467 -5.9473 9.9590 25.2905 -7983.7838 -1137.9559 -537.1151 35.3579 116.7706 29.0859 -129.4390 172.0770 -111.9109 -1601.7421 -1704.1249 -276.8340 36.7569 59.0588 -1.5622 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 0 252.18339999999984 AuxInfo=1/0/N:15,16,19,20,17,18,13,14,11,12,7,8,5,6,9,10,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:36O1O1NNC3C3C3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;;;s5;s6;s1s3s5;s2s4s6;s5;s6;s7;s8;s7;s8;s11;s12;s13s17;s14s18;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s3;s4;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.774802 0.000000 2.297074 2.668991 0.000000 2.668499 2.297177 1.397353 0.000000 2.472854 4.918577 2.438295 3.729212 0.000000 4.917177 2.472996 3.728971 2.437834 6.143907 0.000000 3.049633 6.189702 3.691862 4.881264 1.430971 7.302671 0.000000 6.185661 3.051733 4.880308 3.690068 7.301729 1.430928 8.428471 0.000000 1.279724 4.052546 1.386622 2.388970 1.497280 4.825416 2.544108 6.043446 0.000000 4.052022 1.279688 2.389072 1.386566 4.826009 1.497283 6.045607 2.544268 3.647018 0.000000 3.655327 4.876869 2.885567 4.245658 1.422206 6.495937 2.471887 7.610554 2.519308 5.080795 0.000000 4.878067 3.654080 4.246113 2.886693 6.496599 1.422192 7.611513 2.471713 5.081656 2.519240 6.945618 0.000000 4.433849 7.165716 4.830485 6.121271 2.439239 8.530562 1.418015 9.626324 3.823017 7.195214 2.804817 8.899066 0.000000 7.161196 4.435443 6.120112 4.828678 8.529150 2.439164 9.625277 1.417914 7.192707 3.823054 8.898150 2.804590 10.874345 0.000000 2.927947 6.797887 4.270478 5.172425 2.587708 7.499624 1.517694 8.598940 3.013304 6.429410 3.882152 7.692790 2.536996 9.683490 0.000000 6.791796 2.931517 5.170540 4.267417 7.497720 2.587317 8.598514 1.517594 6.425777 3.013069 7.690901 3.881760 9.684610 2.537048 8.866083 0.000000 4.876857 6.090742 4.267601 5.642153 2.464914 7.863549 2.866325 8.931115 3.823299 6.422899 1.409244 8.346140 2.444726 10.245940 4.383421 8.903162 0.000000 6.090679 4.876129 5.642207 4.268019 7.863597 2.464969 8.931006 2.866204 6.422972 3.823293 8.346142 1.409232 10.245945 2.444565 8.903414 4.383210 9.747480 0.000000 5.189010 7.136863 5.073121 6.448899 2.833607 8.785515 2.475218 9.859325 4.330427 7.367676 2.434927 9.230622 1.412481 11.162318 3.851735 9.831018 1.412662 10.618695 0.000000 7.134219 5.189636 6.448390 5.072429 8.784758 2.833800 9.858469 2.475311 7.366339 4.330628 9.230326 2.434923 11.162090 1.412568 9.830061 3.851867 10.618842 1.412594 11.512790 0.000000 3.890844 4.183214 2.610350 3.845043 2.184038 5.888577 3.462837 6.990958 2.720912 4.483153 1.096292 6.361046 3.900435 8.272247 4.767514 7.089575 2.166868 7.756656 3.425386 8.615051 0.000000 4.188003 3.888608 3.846444 2.613332 5.890357 2.184088 6.992853 3.462769 4.485999 2.720850 6.361641 1.096354 8.273540 3.900286 7.092784 4.767182 7.756756 2.166840 8.615396 3.425382 5.811283 0.000000 5.141618 8.149858 5.787951 7.027325 3.431361 9.436388 2.167544 10.515442 4.706407 8.138070 3.901011 9.778859 1.096204 11.741571 2.713869 10.566425 3.435038 11.096513 2.172749 12.014154 4.996577 9.149895 0.000000 8.144010 5.143834 7.025776 5.785596 9.434397 3.431250 10.513781 2.167396 8.134738 4.706422 9.777686 3.900806 11.741247 1.096226 10.564380 2.713962 11.096493 3.434925 12.014325 2.172826 9.148439 4.996454 12.598213 0.000000 2.750616 6.301988 3.960000 4.703033 2.870180 6.894966 2.184446 7.893083 2.894582 5.893128 4.229102 7.173568 3.326351 8.959286 1.104600 8.111162 4.917364 8.346452 4.550521 9.171069 4.991047 6.699052 3.564847 9.789894 0.000000 4.016252 7.793375 5.319490 6.246368 3.486031 8.551720 2.167209 9.608577 4.093900 7.475854 4.636758 8.766490 2.616206 10.694274 1.103534 9.812161 4.860696 9.957970 4.026868 10.862146 5.614267 8.179753 2.327621 11.547791 1.792888 0.000000 2.597690 7.041497 4.430702 5.160729 2.957858 7.445689 2.171817 8.633532 3.077844 6.505497 4.274419 7.432655 3.226695 9.619754 1.103487 9.084456 4.893747 8.577211 4.468250 9.606982 5.053990 6.730976 3.413389 10.555691 1.760390 1.797383 0.000000 7.788293 4.019455 6.245340 5.317408 8.550647 3.486120 9.609407 2.167218 7.473174 4.094193 8.764893 4.636792 10.696605 2.616139 9.813888 1.103530 9.958017 4.860742 10.863881 4.027014 8.176429 5.614387 11.551355 2.327212 9.006006 10.731712 10.042572 0.000000 7.032655 2.594137 5.154327 4.423962 7.439670 2.955017 8.628925 2.171847 6.498083 3.072698 7.426663 4.272483 9.616599 3.229399 9.080390 1.103430 8.572864 4.893839 9.603741 4.470426 6.723806 5.051293 10.553402 3.417791 8.414350 10.036743 9.338815 1.797516 0.000000 6.296229 2.762103 4.704310 3.959166 6.895605 2.871960 7.895070 2.184396 5.891316 2.898780 7.174899 4.230059 8.963332 3.324217 8.112829 1.104737 8.349776 4.916905 9.175444 4.548944 6.699210 4.992802 9.794768 3.561417 7.304861 9.005575 8.419913 1.792541 1.760549 0.000000 3.264155 2.227208 1.025899 2.035689 2.721344 3.961549 4.018677 4.936506 2.174599 2.476850 2.735552 4.724958 4.950181 6.275957 4.819094 4.959965 4.008801 6.120160 4.960605 6.783340 2.288430 4.468982 5.953915 7.097807 4.522883 5.793559 5.148001 6.036533 4.766005 4.475083 0.000000 2.227028 3.263919 2.035991 1.025899 3.961925 2.720014 4.936418 4.014465 2.477126 2.174124 4.725730 2.737977 6.276155 4.945944 4.959799 4.812889 6.120908 4.009624 6.783673 4.958588 4.469984 2.295855 7.097890 5.948539 4.469701 6.035660 4.771573 5.788400 5.139600 4.516906 2.902233 0.000000 5.796865 6.401203 4.927687 6.260770 3.455210 8.329713 3.961221 9.350013 4.694441 6.882439 2.175899 8.853932 3.441246 10.676896 5.478284 9.256027 1.094987 10.250683 2.183668 11.089193 2.494107 8.288984 4.344316 11.500750 5.995811 5.933829 5.966453 10.303110 8.803168 8.771160 4.514372 6.837898 0.000000 6.402459 5.795447 6.260946 4.928541 8.329908 3.455167 9.349700 3.961110 6.883085 4.694256 8.854049 2.175765 10.676364 3.441207 9.256070 5.478085 10.250442 1.094999 11.088513 2.183695 8.289255 2.493814 11.500026 4.344373 8.767355 10.303213 8.807138 5.933943 5.966540 5.995329 6.836768 4.516675 10.771236 0.000000 6.265513 8.102716 6.141734 7.525038 3.929187 9.838521 3.460696 10.888023 5.426046 8.403928 3.431529 10.304660 2.177054 12.207376 4.713925 10.801026 2.180488 11.696320 1.095635 12.582605 4.334318 9.688087 2.498564 13.043059 5.455665 4.690788 5.341989 11.822507 10.530714 10.134806 5.967218 7.877678 2.521336 12.166392 0.000000 8.099784 6.266166 7.524440 6.140980 9.837539 3.929366 10.886669 3.460787 8.402395 5.426235 10.304398 3.431540 12.206668 2.177209 10.799287 4.714130 11.696461 2.180481 12.582353 1.095622 9.688018 4.334310 13.042251 2.498762 10.129469 11.819972 10.533158 4.690918 5.345078 5.453449 7.877308 5.965101 12.167239 2.521488 13.655748 0.000000 0.9158876 0.1305130 0.1218655 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= 222 222 222 222 222 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 11628 NPrTT= 59808 LenC2= 9712 LenP2D= 30872. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 7.35D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 221 221 221 221 221 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -877.697730407925 -877.575753977091 0.121976430833 -877.965005416867 -0.389251439776 -878.027164221126 -0.062158804258 -878.098315181828 -0.071150960703 -878.103372019032 -0.005056837203 -878.103935054237 -0.000563035206 -878.103996939430 -0.000061885192 -878.104005016956 -0.000008077527 -878.104164008178 -0.000158991222 -878.104164231655 -0.000000223476 -878.104164281946 -0.000000050291 -878.104164371852 -0.000000089907 -878.104164402519 -0.000000030666 -878.104164402927 -0.000000000409 -878.104164403042 -0.000000000115 -878.104164403028 0.000000000014 -878.104164403 17 8.746912193845e+02 -4.894987486292e+03 1.717820982874e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 402653184 MDV= 37200401 LenX= 37200401 LenY= 37146136 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.22034490e-02 2.99245867e-01 -8.67958308e-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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.024207885 0.044322780 0.048161461 -0.021979489 -0.065048562 0.012124597 -0.006194906 -0.015650329 0.001177491 0.006644558 0.011739902 0.010236705 0.002911008 -0.002164021 -0.000359400 -0.002854403 0.001841346 0.001322961 -0.005797904 0.003850894 0.001777044 0.005898493 -0.003977151 -0.001360288 -0.009468150 -0.036072585 -0.051563002 0.006884233 0.060371778 -0.018903873 0.009793109 -0.005604791 -0.001685132 -0.009701693 0.005280275 0.002813625 -0.000806369 0.004997401 -0.000240809 0.000610372 -0.003873656 -0.003370932 0.005316245 0.016828344 0.003040380 -0.005524611 -0.015252967 -0.007631178 -0.004706107 -0.009999682 0.001411623 0.005027665 0.007119526 0.006930876 -0.010258911 -0.008846121 0.000300036 0.010399775 0.007040552 0.005011963 0.002698844 -0.001220885 0.000405276 -0.002692738 0.000635598 0.001203311 -0.003140323 0.003509635 -0.000439903 0.003020917 -0.002435558 -0.002722818 0.001995873 0.001408897 -0.004116529 -0.004994913 -0.000574353 -0.000480699 -0.000030850 -0.000533225 -0.001016091 0.004965528 0.000843975 -0.000357618 -0.000026185 0.001062249 -0.000489714 -0.002289368 0.001380544 -0.003967747 -0.003364983 0.006258417 0.001079240 0.003263784 -0.005522124 -0.003295041 -0.000526699 -0.004536084 0.000685718 0.000679611 0.003164186 0.003300068 -0.003452074 -0.001629060 0.000134583 0.003492781 0.001284854 0.000883814 0.065048562 0.013757095 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -878.127722923501 -878.127744018172 -0.000021094671 -878.127743002940 0.000001015232 -878.127744163518 -0.000001160577 -878.127744185316 -0.000000021798 -878.127744194695 -0.000000009379 -878.127744194944 -0.000000000249 -878.127744194958 -0.000000000014 -878.127744195 8 8.737729000886e+02 -4.831246258467e+03 1.686398012853e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 402653184 MDV= 37200401 LenX= 37200401 LenY= 37146136 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= 27028 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.745868 -18.745853 -14.074576 -14.074535 -10.014949 -10.014920 -9.930660 -9.930615 -9.930273 -9.930218 -9.921525 -9.921463 -9.918398 -9.918367 -9.916181 -9.916128 -9.912896 -9.912872 -9.887267 -9.887237 -0.993993 -0.952009 -0.906001 -0.801285 -0.792331 -0.776349 -0.709538 -0.708039 -0.702944 -0.687383 -0.632460 -0.624834 -0.600473 -0.598466 -0.569870 -0.555818 -0.539044 -0.524421 -0.491998 -0.486174 -0.470712 -0.435894 -0.433058 -0.425575 -0.425013 -0.409271 -0.397091 -0.389962 -0.377697 -0.376834 -0.373582 -0.369472 -0.367311 -0.361133 -0.348480 -0.341025 -0.339695 -0.322492 -0.319211 -0.316884 -0.316665 -0.311331 -0.309546 -0.282949 -0.240068 -0.238912 -0.228515 -0.227857 -0.225773 -0.213319 -0.198356 -0.084471 -0.067703 -0.046623 -0.045766 -0.009031 0.003581 0.055299 0.074424 0.083932 0.091291 0.095718 0.097944 0.110463 0.112542 0.115173 0.125207 0.130106 0.135220 0.135541 0.143013 0.145495 0.160605 0.160874 0.173182 0.173308 0.174223 0.174769 0.183906 0.184823 0.207564 0.210246 0.223942 0.228534 0.237913 0.241753 0.242524 0.246954 0.258751 0.261461 0.270349 0.280222 0.280981 0.283978 0.288130 0.291452 0.304342 0.313393 0.328722 0.329340 0.345744 0.347000 0.351396 0.355608 0.358869 0.364999 0.368181 0.373335 0.377803 0.379708 0.379908 0.380288 0.389260 0.390946 0.403927 0.404419 0.409526 0.412377 0.416794 0.419807 0.435498 0.438558 0.439643 0.450601 0.453979 0.455775 0.470993 0.492739 0.498149 0.517962 0.522569 0.540101 0.550389 0.557172 0.577206 0.584164 0.602045 0.606239 0.617125 0.620429 0.630276 0.645332 0.658281 0.680618 0.693767 0.697764 0.710490 0.725754 0.749366 0.755466 0.777583 0.800208 0.824161 0.840239 0.877827 0.897375 0.905960 0.910020 0.923722 0.924983 0.926791 0.930237 0.953579 0.978884 0.983381 0.989463 0.998863 1.001033 1.032942 1.075156 1.089490 1.089589 1.102205 1.120576 1.123515 1.126091 1.145461 1.183887 1.189679 1.193260 1.217932 1.232213 1.282538 1.283890 1.314385 1.319415 1.358198 1.451477 1.468948 1.474270 1.692606 1.706111 22.275978 22.286026 22.499821 22.501179 22.564479 22.565607 22.579637 22.586197 22.634731 22.635435 22.662666 22.666436 22.683488 22.684745 22.774218 22.776702 31.412759 31.489858 41.554619 41.557267 29.117773 29.117772 22.045737 22.043959 15.956203 15.956208 15.955700 15.955708 15.953671 15.953672 15.954598 15.954601 15.955888 15.955891 15.955735 15.955734 15.954781 15.954782 15.955621 15.955624 2.106998 2.525064 2.597812 1.755870 1.504364 1.824446 1.588420 1.548107 1.579395 1.699990 1.574133 1.511988 1.648230 1.643189 1.492873 1.452598 1.455315 1.629894 1.656513 1.319811 1.252885 1.364682 1.348516 1.309781 1.406791 1.344728 1.409103 1.494351 1.098052 1.506270 1.296775 0.990149 1.694965 1.937585 1.426982 1.301802 1.402814 1.044206 1.125425 1.449196 1.382658 1.415353 1.427350 1.904700 1.335288 1.371757 1.633672 1.241209 1.800421 2.395810 2.048505 1.748468 1.669003 1.405283 1.407820 1.862225 2.068726 1.984692 1.635171 1.708079 1.573246 1.327286 1.354002 1.166098 2.041655 1.241928 1.129642 1.379729 1.187685 1.156931 1.167924 1.198406 1.131566 1.314110 1.364401 1.220618 1.193976 1.087687 1.843713 1.246998 1.294303 1.575211 1.197489 1.308622 1.331775 1.244832 1.194985 1.367594 1.534638 1.378505 1.420331 1.469327 1.549468 1.512940 1.618224 1.464737 1.676950 1.700645 1.559021 1.481986 2.015162 2.027195 1.707710 1.484095 2.010391 1.710766 1.757904 1.655277 2.245320 2.084052 1.784900 1.566426 1.614811 1.712063 1.980457 2.125155 1.870283 2.152604 1.743064 2.271741 2.543059 1.985643 2.030720 1.882594 1.766780 1.978925 2.446732 2.139920 2.056831 1.893706 1.773620 2.313180 2.368256 2.456779 2.275972 2.129505 1.982269 2.287697 2.901713 3.465534 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|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 1.13252 0.85920 0.96882 0.87829 1.28682 1.03695 1.05234 0.45667 0.24892 0.38789 1.13252 0.85920 0.96883 0.87828 1.28697 1.04027 1.04884 0.45635 0.26132 0.37574 1.15915 0.83111 0.83041 0.72048 0.87771 1.04314 1.17615 0.09466 0.18102 0.41816 1.15915 0.83111 0.83049 0.72022 0.87814 1.03428 1.18450 0.09547 0.16825 0.43003 1.17432 0.81388 0.74874 0.48579 0.88732 0.90788 0.81779 -0.06890 -0.11982 0.18383 1.17432 0.81388 0.74875 0.48553 0.88515 0.84201 0.88589 -0.05680 0.11087 -0.05900 1.17445 0.81388 0.75954 0.42238 0.90886 0.89708 0.75333 -0.12042 -0.08517 0.15483 1.17445 0.81388 0.75954 0.42218 0.90534 0.79950 0.85455 -0.10949 0.08943 -0.03067 1.17448 0.81397 0.78515 0.27907 0.90195 0.83689 0.76536 0.06624 0.04655 0.17509 1.17448 0.81397 0.78514 0.27946 0.90279 0.83172 0.76977 0.06625 0.04890 0.17279 1.17439 0.81402 0.75263 0.55358 0.93397 0.89876 0.77831 0.15415 0.07933 0.23199 1.17439 0.81402 0.75263 0.55352 0.92891 0.80620 0.87588 0.14969 0.18265 0.13383 1.17440 0.81405 0.75440 0.54186 0.92051 0.91020 0.77967 0.13451 0.12631 0.24808 1.17440 0.81405 0.75439 0.54190 0.91564 0.81804 0.87670 0.13066 0.19338 0.18531 1.17418 0.81430 0.72390 0.72926 0.93904 0.86693 0.93007 0.21961 0.15563 0.23268 1.17418 0.81430 0.72384 0.72946 0.93823 0.91679 0.88113 0.21943 0.21225 0.17663 1.17440 0.81416 0.75418 0.53036 0.90679 0.92515 0.77789 -0.01967 0.15677 0.22732 1.17440 0.81416 0.75420 0.53018 0.90399 0.82265 0.88321 -0.01137 0.21123 0.16429 1.17444 0.81414 0.75881 0.51973 0.93442 0.90492 0.75853 0.12188 0.02436 0.20817 1.17444 0.81414 0.75880 0.51973 0.93092 0.80716 0.85980 0.12989 0.16750 0.05713 0.51588 0.23650 0.51582 0.23602 0.51607 0.24839 0.51607 0.24840 0.50684 0.25963 0.51252 0.27555 0.50387 0.23073 0.51251 0.27540 0.50385 0.23035 0.50681 0.25988 0.47337 0.16550 0.47333 0.16535 0.51531 0.24967 0.51531 0.24969 0.51545 0.25241 0.51545 0.25239 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 O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.308410 -0.308321 -0.332009 -0.331655 0.169165 0.169386 0.321265 0.321285 0.155237 0.154721 -0.371135 -0.371723 -0.403985 -0.404457 -0.785598 -0.786239 -0.247352 -0.246948 -0.219407 -0.219485 0.247612 0.248162 0.235537 0.235524 0.233531 0.211931 0.265399 0.212098 0.265795 0.233302 0.361129 0.361316 0.235022 0.235003 0.232141 0.232163 0.00000 -7.25530082e-03 4.51671064e-02 -1.27179878e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0184 0.1148 -0.3233 0.3435 -88.6514 -120.8421 -116.9002 9.0749 2.0217 -1.9081 20.1465 -12.0442 -8.1023 9.0749 2.0217 -1.9081 4.0507 -17.4058 26.4698 -21.2045 7.1626 -12.7531 29.1014 0.0166 16.1193 31.3380 -8702.2362 -1157.5578 -611.6224 190.5399 187.8382 78.0813 -130.9191 192.9751 -89.4333 -1788.8121 -1816.8037 -289.1175 0.3830 78.5752 11.3850 0 -878.1277442 8.419E-9 1.754E-5 14.9784112,-8.954554,-6.0238572,6.7469928,1.5030625,-1.4185926 C01 [X(C16H16N2O2)] -0.0072553 0.0451671 -0.1271799 @ -0.000002517 -0.000017243 -0.000004164 0.000009531 0.000017976 0.000048644 -0.000019570 0.000022640 0.000004207 0.000034884 -0.000024548 -0.000012266 0.000024220 0.000023254 0.000023748 -0.000033471 -0.000020753 -0.000033230 -0.000014360 0.000019037 -0.000004440 -0.000008053 -0.000011042 -0.000004808 0.000015674 -0.000004325 -0.000011321 -0.000013992 -0.000005385 -0.000039523 -0.000030343 -0.000003183 -0.000012300 0.000033563 0.000034351 0.000002444 0.000001202 -0.000028680 -0.000001009 0.000004898 0.000010153 0.000015302 -0.000058776 -0.000031427 -0.000003753 0.000042975 0.000053540 0.000004312 0.000026577 -0.000001783 0.000010408 -0.000029913 -0.000004497 0.000001208 0.000001894 0.000017390 0.000000447 0.000007863 -0.000011711 -0.000019624 0.000003515 -0.000002809 0.000007404 -0.000006504 -0.000007303 0.000006139 0.000001204 0.000002328 0.000004433 -0.000000520 -0.000003102 0.000000007 0.000011566 0.000001580 -0.000001696 0.000011290 -0.000006907 0.000004439 0.000021709 0.000001906 -0.000002989 -0.000006376 -0.000000764 0.000005206 -0.000014121 -0.000010756 0.000003654 -0.000009165 -0.000021492 0.000002717 0.000008630 0.000006463 -0.000011798 -0.000010604 -0.000000758 0.000031253 -0.000001531 0.000001393 -0.000000874 -0.000001167 0.000002538 -0.000005170 0.000002880 -0.000002323 0.000000615 -0.000003091 0.000006243 -0.000007621 252.18339999999984 AuxInfo=1/0/N:15,16,19,20,17,18,13,14,11,12,7,8,5,6,9,10,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:36O1O1NNC3C3C3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;;;s5;s6;s1s3s5;s2s4s6;s5;s6;s7;s8;s7;s8;s11;s12;s13s17;s14s18;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s3;s4;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000259537 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C16H16N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.18339999999984 0 1 AuxInfo=1/0/N:15,16,19,20,17,18,13,14,11,12,7,8,5,6,9,10,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:36O1O1NNC3C3C3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;;;s5;s6;s1s3s5;s2s4s6;s5;s6;s7;s8;s7;s8;s11;s12;s13s17;s14s18;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s3;s4;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30257.inp" -scrdir="/scratch/" chk=000259537-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 000259537 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000144 0.000034 0.070304 0.022702 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.528567e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1392.9475916716 232 544 232 71 71 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 36 36 36 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 0 252.18339999999984 AuxInfo=1/0/N:15,16,19,20,17,18,13,14,11,12,7,8,5,6,9,10,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:36O1O1NNC3C3C3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;;;s5;s6;s1s3s5;s2s4s6;s5;s6;s7;s8;s7;s8;s11;s12;s13s17;s14s18;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s3;s4;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.774802 0.000000 2.297075 2.668991 0.000000 2.668499 2.297177 1.397352 0.000000 2.472854 4.918577 2.438295 3.729211 0.000000 4.917177 2.472995 3.728971 2.437834 6.143906 0.000000 3.049632 6.189703 3.691862 4.881264 1.430972 7.302671 0.000000 6.185661 3.051733 4.880307 3.690068 7.301728 1.430929 8.428471 0.000000 1.279725 4.052546 1.386622 2.388969 1.497279 4.825416 2.544108 6.043446 0.000000 4.052023 1.279687 2.389071 1.386566 4.826009 1.497282 6.045607 2.544268 3.647017 0.000000 3.655327 4.876870 2.885568 4.245658 1.422206 6.495936 2.471887 7.610554 2.519308 5.080795 0.000000 4.878068 3.654080 4.246113 2.886693 6.496598 1.422192 7.611513 2.471714 5.081657 2.519240 6.945619 0.000000 4.433849 7.165716 4.830486 6.121271 2.439240 8.530562 1.418015 9.626324 3.823017 7.195214 2.804816 8.899066 0.000000 7.161197 4.435443 6.120112 4.828678 8.529150 2.439165 9.625278 1.417915 7.192707 3.823055 8.898151 2.804590 10.874345 0.000000 2.927946 6.797887 4.270478 5.172425 2.587707 7.499624 1.517694 8.598939 3.013304 6.429410 3.882152 7.692790 2.536996 9.683490 0.000000 6.791797 2.931517 5.170540 4.267417 7.497719 2.587318 8.598514 1.517594 6.425776 3.013069 7.690901 3.881761 9.684611 2.537049 8.866083 0.000000 4.876857 6.090743 4.267602 5.642153 2.464915 7.863549 2.866325 8.931115 3.823300 6.422899 1.409245 8.346141 2.444726 10.245941 4.383422 8.903162 0.000000 6.090679 4.876129 5.642207 4.268019 7.863596 2.464969 8.931006 2.866205 6.422972 3.823293 8.346142 1.409232 10.245945 2.444566 8.903414 4.383211 9.747481 0.000000 5.189010 7.136864 5.073121 6.448898 2.833607 8.785515 2.475218 9.859325 4.330427 7.367677 2.434928 9.230622 1.412480 11.162318 3.851734 9.831018 1.412663 10.618695 0.000000 7.134219 5.189634 6.448389 5.072429 8.784757 2.833799 9.858468 2.475311 7.366338 4.330627 9.230325 2.434922 11.162090 1.412567 9.830061 3.851867 10.618842 1.412595 11.512789 0.000000 3.890844 4.183214 2.610350 3.845042 2.184038 5.888576 3.462837 6.990958 2.720912 4.483152 1.096293 6.361046 3.900435 8.272248 4.767514 7.089575 2.166869 7.756656 3.425386 8.615051 0.000000 4.188003 3.888608 3.846443 2.613332 5.890357 2.184088 6.992853 3.462769 4.485999 2.720850 6.361641 1.096354 8.273540 3.900287 7.092784 4.767182 7.756757 2.166840 8.615396 3.425382 5.811282 0.000000 5.141617 8.149858 5.787951 7.027325 3.431361 9.436387 2.167544 10.515441 4.706407 8.138069 3.901011 9.778859 1.096204 11.741571 2.713868 10.566425 3.435038 11.096512 2.172749 12.014153 4.996577 9.149895 0.000000 8.144011 5.143834 7.025775 5.785596 9.434396 3.431250 10.513781 2.167396 8.134738 4.706423 9.777687 3.900807 11.741247 1.096226 10.564379 2.713962 11.096493 3.434926 12.014325 2.172826 9.148439 4.996454 12.598212 0.000000 2.750616 6.301988 3.960000 4.703033 2.870180 6.894965 2.184447 7.893082 2.894582 5.893128 4.229103 7.173568 3.326352 8.959286 1.104600 8.111162 4.917365 8.346452 4.550521 9.171068 4.991047 6.699052 3.564847 9.789894 0.000000 4.016252 7.793375 5.319490 6.246368 3.486031 8.551720 2.167208 9.608577 4.093900 7.475854 4.636758 8.766491 2.616207 10.694274 1.103534 9.812161 4.860697 9.957970 4.026868 10.862145 5.614267 8.179753 2.327620 11.547791 1.792888 0.000000 2.597690 7.041497 4.430703 5.160729 2.957858 7.445689 2.171817 8.633533 3.077845 6.505498 4.274419 7.432656 3.226695 9.619755 1.103487 9.084456 4.893747 8.577211 4.468249 9.606982 5.053990 6.730977 3.413388 10.555691 1.760390 1.797382 0.000000 7.788293 4.019454 6.245340 5.317408 8.550646 3.486120 9.609407 2.167218 7.473174 4.094193 8.764893 4.636792 10.696604 2.616139 9.813888 1.103530 9.958017 4.860742 10.863881 4.027013 8.176428 5.614387 11.551355 2.327212 9.006006 10.731712 10.042572 0.000000 7.032656 2.594137 5.154327 4.423962 7.439670 2.955017 8.628925 2.171846 6.498082 3.072698 7.426663 4.272484 9.616599 3.229400 9.080390 1.103430 8.572864 4.893839 9.603742 4.470425 6.723806 5.051293 10.553402 3.417791 8.414349 10.036743 9.338815 1.797515 0.000000 6.296229 2.762102 4.704310 3.959166 6.895604 2.871960 7.895070 2.184396 5.891316 2.898780 7.174899 4.230059 8.963332 3.324218 8.112829 1.104737 8.349777 4.916905 9.175444 4.548943 6.699209 4.992801 9.794768 3.561417 7.304861 9.005575 8.419914 1.792541 1.760549 0.000000 3.264155 2.227209 1.025900 2.035690 2.721344 3.961550 4.018677 4.936506 2.174599 2.476851 2.735552 4.724959 4.950181 6.275958 4.819094 4.959965 4.008801 6.120161 4.960604 6.783340 2.288429 4.468982 5.953914 7.097807 4.522882 5.793558 5.148001 6.036533 4.766005 4.475083 0.000000 2.227029 3.263919 2.035991 1.025900 3.961925 2.720014 4.936418 4.014465 2.477127 2.174125 4.725731 2.737977 6.276156 4.945944 4.959799 4.812890 6.120909 4.009624 6.783674 4.958587 4.469985 2.295855 7.097890 5.948539 4.469701 6.035660 4.771574 5.788400 5.139600 4.516907 2.902234 0.000000 5.796864 6.401204 4.927687 6.260769 3.455209 8.329712 3.961221 9.350012 4.694441 6.882438 2.175898 8.853932 3.441245 10.676896 5.478283 9.256027 1.094986 10.250682 2.183669 11.089192 2.494107 8.288984 4.344315 11.500750 5.995811 5.933829 5.966453 10.303110 8.803168 8.771160 4.514371 6.837898 0.000000 6.402459 5.795446 6.260945 4.928540 8.329908 3.455167 9.349700 3.961110 6.883085 4.694255 8.854048 2.175765 10.676363 3.441207 9.256070 5.478085 10.250442 1.094998 11.088513 2.183695 8.289254 2.493813 11.500025 4.344374 8.767354 10.303212 8.807138 5.933943 5.966540 5.995329 6.836768 4.516674 10.771235 0.000000 6.265512 8.102716 6.141734 7.525038 3.929188 9.838520 3.460696 10.888023 5.426046 8.403928 3.431529 10.304660 2.177054 12.207376 4.713925 10.801026 2.180487 11.696320 1.095635 12.582605 4.334318 9.688087 2.498564 13.043058 5.455666 4.690788 5.341989 11.822507 10.530714 10.134806 5.967217 7.877678 2.521335 12.166391 0.000000 8.099785 6.266166 7.524439 6.140980 9.837539 3.929367 10.886669 3.460787 8.402395 5.426235 10.304399 3.431540 12.206668 2.177209 10.799287 4.714131 11.696461 2.180481 12.582353 1.095622 9.688018 4.334310 13.042250 2.498762 10.129469 11.819972 10.533159 4.690918 5.345079 5.453449 7.877309 5.965101 12.167239 2.521488 13.655748 0.000000 C16H16N2O2 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 0 252.18339999999984 AuxInfo=1/0/N:15,16,19,20,17,18,13,14,11,12,7,8,5,6,9,10,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:36O1O1NNC3C3C3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;;;s5;s6;s1s3s5;s2s4s6;s5;s6;s7;s8;s7;s8;s11;s12;s13s17;s14s18;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s3;s4;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9158876 0.1305130 0.1218655 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= 11628 NPrTT= 59808 LenC2= 9712 LenP2D= 30872. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 7.35D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 221 221 221 221 221 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -877.698697477804 -877.395223312204 0.303474165600 -878.009002454877 -0.613779142673 -878.107805152317 -0.098802697441 -878.121237713166 -0.013432560849 -878.127235473931 -0.005997760765 -878.127704624621 -0.000469150690 -878.127721708129 -0.000017083508 -878.127716546581 0.000005161548 -878.127714909802 0.000001636779 -878.127717010427 -0.000002100625 -878.127716983301 0.000000027126 -878.127717034199 -0.000000050898 -878.127717036400 -0.000000002201 -878.127717036545 -0.000000000145 -878.127717036535 0.000000000010 -878.127717036568 -0.000000000033 -878.127717037 17 8.737730602324e+02 -4.831246382615e+03 1.686398013674e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777720. IVT= 183262 IEndB= 183262 NGot= 402653184 MDV= 37200017 LenX= 37200017 LenY= 37145752 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= 27028 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371605218. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.14D-14 1.00D-09 XBig12= 6.31D+02 1.46D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.14D-14 1.00D-09 XBig12= 2.19D+02 2.39D+00. 108 vectors produced by pass 2 Test12= 1.14D-14 1.00D-09 XBig12= 6.30D-01 8.89D-02. 108 vectors produced by pass 3 Test12= 1.14D-14 1.00D-09 XBig12= 4.64D-04 1.89D-03. 73 vectors produced by pass 4 Test12= 1.14D-14 1.00D-09 XBig12= 4.22D-08 1.80D-05. 10 vectors produced by pass 5 Test12= 1.14D-14 1.00D-09 XBig12= 5.69D-12 2.26D-07. 3 vectors produced by pass 6 Test12= 1.14D-14 1.00D-09 XBig12= 2.37D-15 4.03D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 518 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 209.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 321.529 -11.911 184.096 -0.035 -0.006 122.372 507.701 -14.591 412.118 -0.098 0.069 215.662 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2390.400S 2018-02-21T00:29:59.000+01:00 -18.74587 -18.74585 -14.07458 -14.07454 -10.01495 -10.01492 -9.93066 -9.93062 -9.93027 -9.93021 -9.92152 -9.92146 -9.91840 -9.91837 -9.91618 -9.91613 -9.91290 -9.91287 -9.88726 -9.88724 -0.99400 -0.95201 -0.90600 -0.80128 -0.79233 -0.77635 -0.70954 -0.70804 -0.70294 -0.68738 -0.63246 -0.62483 -0.60047 -0.59847 -0.56987 -0.55582 -0.53904 -0.52442 -0.49200 -0.48617 -0.47071 -0.43589 -0.43306 -0.42557 -0.42501 -0.40927 -0.39709 -0.38996 -0.37770 -0.37683 -0.37358 -0.36947 -0.36731 -0.36113 -0.34848 -0.34102 -0.33969 -0.32249 -0.31921 -0.31688 -0.31667 -0.31133 -0.30955 -0.28295 -0.24007 -0.23891 -0.22851 -0.22786 -0.22577 -0.21332 -0.19835 -0.08447 -0.06770 -0.04662 -0.04576 -0.00903 0.00358 0.05530 0.07443 0.08393 0.09129 0.09572 0.09794 0.11047 0.11255 0.11518 0.12521 0.13011 0.13522 0.13554 0.14302 0.14550 0.16060 0.16087 0.17319 0.17331 0.17423 0.17477 0.18391 0.18482 0.20756 0.21024 0.22394 0.22854 0.23790 0.24177 0.24253 0.24696 0.25876 0.26146 0.27035 0.28023 0.28097 0.28396 0.28812 0.29144 0.30434 0.31339 0.32872 0.32934 0.34574 0.34700 0.35141 0.35560 0.35887 0.36501 0.36818 0.37334 0.37782 0.37971 0.37990 0.38025 0.38929 0.39095 0.40395 0.40443 0.40952 0.41238 0.41678 0.41982 0.43549 0.43857 0.43965 0.45057 0.45399 0.45578 0.47098 0.49274 0.49815 0.51796 0.52258 0.54011 0.55040 0.55718 0.57723 0.58414 0.60205 0.60624 0.61713 0.62043 0.63031 0.64539 0.65827 0.68064 0.69378 0.69776 0.71049 0.72575 0.74934 0.75547 0.77759 0.80019 0.82415 0.84023 0.87782 0.89738 0.90597 0.91002 0.92372 0.92497 0.92679 0.93023 0.95357 0.97888 0.98337 0.98946 0.99885 1.00102 1.03294 1.07515 1.08950 1.08959 1.10221 1.12057 1.12352 1.12609 1.14544 1.18390 1.18968 1.19328 1.21792 1.23219 1.28253 1.28387 1.31439 1.31942 1.35820 1.45148 1.46892 1.47425 1.69259 1.70610 22.27598 22.28603 22.49982 22.50118 22.56448 22.56561 22.57964 22.58620 22.63473 22.63544 22.66267 22.66644 22.68349 22.68475 22.77422 22.77670 31.41275 31.48986 41.55462 41.55727 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 O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.308438 -0.308302 -0.331998 -0.331587 0.169227 0.169423 0.321366 0.321214 0.155247 0.154679 -0.371195 -0.371733 -0.404084 -0.404396 -0.785619 -0.786232 -0.247331 -0.246952 -0.219399 -0.219471 0.247637 0.248161 0.235565 0.235524 0.233530 0.211930 0.265380 0.212098 0.265779 0.233287 0.361119 0.361284 0.235007 0.234995 0.232132 0.232154 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 O O N N C C C C C C C C C C C C C C C C -0.308438 -0.308302 0.029120 0.029696 0.169227 0.169423 0.321366 0.321214 0.155247 0.154679 -0.123558 -0.123572 -0.168519 -0.168872 -0.074778 -0.075067 -0.012325 -0.011957 0.012733 0.012682 0.00000 2.45544823e-03 1.80179601e-03 1.35123156e-01 3.21528915e+02 -1.19106787e+01 1.84095943e+02 -3.50943140e-02 -5.75133977e-03 1.22371805e+02 -3.6748 -0.0005 -0.0002 0.0002 1.5295 5.0206 22.0404 28.7324 42.7374 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.9685 28.7135 42.7264 50.5483 96.5712 104.4622 113.0239 124.9202 132.7099 167.2290 190.5071 193.5489 235.1955 238.5476 304.2703 312.3969 354.4791 375.0958 376.5751 403.1937 432.6735 456.2781 479.2404 507.5184 535.7849 552.5977 560.5297 603.2889 610.7868 652.2081 657.7637 681.6845 701.5920 738.7454 740.6627 768.2429 778.3173 784.1439 786.4181 822.9269 878.7083 879.3696 916.2875 955.9554 956.6475 993.1897 993.2262 994.5771 994.6120 1030.8941 1046.5421 1047.4848 1050.3989 1051.7463 1072.3409 1131.6634 1141.9214 1178.7053 1178.9307 1199.4058 1203.8698 1214.5747 1232.2553 1276.5439 1285.4590 1290.6039 1368.2100 1372.4186 1398.1852 1404.5177 1405.2600 1421.7027 1423.7679 1455.6603 1455.7281 1470.6993 1471.0967 1479.7414 1484.8459 1513.8416 1528.9863 1566.9699 1583.4191 1588.3381 1610.9258 1613.5797 2992.2834 2992.5700 3077.5334 3078.1726 3094.0037 3094.2784 3124.1078 3124.3997 3129.5292 3129.8644 3145.2469 3145.4100 3165.2755 3165.3919 3490.5106 3503.1181 3.7060 5.4677 5.5431 6.2568 6.6840 5.9200 2.0399 1.1041 1.3997 3.6361 3.9652 4.4501 4.2236 4.1054 4.9174 8.1608 4.7203 5.1579 5.1989 3.0720 3.4633 3.0962 3.2496 3.9195 4.4710 5.2929 4.7247 1.3865 1.0761 6.1626 5.8292 5.7271 3.1967 1.8811 1.7059 5.5008 1.9118 2.0661 4.9115 5.7201 1.3036 1.3062 5.2570 1.3876 1.3836 1.5835 1.5841 1.3441 1.3438 3.7361 1.6146 1.6124 2.2223 2.1964 3.0563 1.6945 1.6234 1.0694 1.0705 4.5382 2.1990 2.4179 1.7983 2.1426 1.4562 1.6281 5.8824 7.5575 2.9673 1.2444 1.3147 1.8930 1.8782 1.0728 1.0708 1.2363 1.2611 2.1386 2.4288 2.4913 8.7657 6.1902 6.5134 6.3233 6.1584 6.3468 1.0366 1.0365 1.0966 1.0966 1.1007 1.1006 1.0858 1.0857 1.0893 1.0893 1.0939 1.0939 1.1009 1.1009 1.0795 1.0791 0.0011 0.0027 0.0060 0.0094 0.0367 0.0381 0.0154 0.0102 0.0145 0.0599 0.0848 0.0982 0.1377 0.1376 0.2682 0.4692 0.3495 0.4276 0.4344 0.2942 0.3820 0.3798 0.4397 0.5948 0.7562 0.9523 0.8746 0.2973 0.2365 1.5445 1.4859 1.5680 0.9271 0.6049 0.5514 1.9128 0.6824 0.7485 1.7896 2.2823 0.5930 0.5951 2.6005 0.7471 0.7460 0.9203 0.9207 0.7834 0.7832 2.3394 1.0419 1.0424 1.4446 1.4315 2.0707 1.2786 1.2472 0.8754 0.8767 3.8465 1.8777 2.1016 1.6089 2.0571 1.4177 1.5978 6.4880 8.3869 3.4177 1.4463 1.5296 2.2543 2.2432 1.3393 1.3370 1.5755 1.6080 2.7590 3.1550 3.3638 12.0739 8.9552 9.6217 9.3989 9.4161 9.7361 5.4685 5.4691 6.1191 6.1217 6.2080 6.2086 6.2440 6.2447 6.2858 6.2873 6.3758 6.3768 6.4984 6.4989 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