Gaussian 09 GINC-KIMIK2148 EGARCIAP ts EM64L-G09RevD.01 29-Dec-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 27 27 (6D, 7F) 6-31+G(d,p) RwB97XD 6-31+G(d,p) FTS #p opt=(calcfc,ts,noeigentest,maxstep=7) freq=noraman wb97xd 6-31+g(d,p) nosymm scf=(xqc,maxcyc=1024) 170.1012 1 1 AuxInfo=1/0/N:1;3;12;13;14;15;17;19;24;2;6;9;23;4;5;7;8;10;11;16;18;20;21;22;25;26;27/rA:27nC0N0C0H0H0O0H0H0O0H0H0C0C0C0C0H0C0H0C0H0H0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2727,.5908,-.3621;1.4431,.8722,-.4481;.4672,.7211,-2.0423;-.4364,1.3228,-2.1954;1.2932,1.3166,-2.4362;2.1042,.8226,1.8834;2.8615,.2037,1.9113;2.4389,1.67,2.1911;4.1684,-1.0051,1.9366;5.0308,-.8922,1.5269;4.2981,-1.5865,2.6915;-.9527,.2399,.3033;-.8976,.0479,1.6952;-2.1541,.0995,-.4105;-2.0676,-.2853,2.3635;.0469,.1716,2.2151;-3.3087,-.234,.2789;-2.1962,.2429,-1.4853;-3.2641,-.4264,1.6613;-2.045,-.4349,3.437;-4.2426,-.3465,-.2596;-4.1716,-.6891,2.1946;.453,-.5959,-2.5993;.5116,-.5911,-4.0315;1.4447,-.1324,-4.3764;.4822,-1.6371,-4.329;-.3513,-.0621,-4.4505; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7741.inp" -scrdir="/scratch/" nprocshared=12 mem=22GB #p opt=(calcfc,ts,noeigentest,maxstep=7) freq=noraman wb97xd 6-31+g(d, 1/5=1,8=7,10=4,11=1,14=-1,18=20,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=111,11=2,16=1,25=1,30=1,71=2,74=-58,140=1/1,2,3 4//1 5/5=2,7=1024,8=3,13=1,38=5/2,8 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,18=20,25=1,30=1/1,2,3,16 1/5=1,8=7,10=4,11=1,14=-1,18=20,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=111,11=2,16=1,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=1024,8=3,13=1,38=5/2,8 7/30=1/1,2,3,16 1/5=1,8=7,11=1,14=-1,18=20,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 ts 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 12 14 12 1 1 16 1 1 16 1 1 12 12 12 12 1 12 1 12 1 1 1 16 12 1 1 1 12.0000000 14.0030740 12.0000000 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 2 0 1 1 0 1 1 0 1 1 0 0 0 0 1 0 1 0 1 1 1 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Berny optimization. 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 1 1 1 3 3 3 6 6 6 7 9 9 12 12 13 13 14 14 15 15 17 17 19 23 24 24 24 2 3 12 4 5 23 7 8 16 9 10 11 13 14 15 16 17 18 19 20 19 21 22 24 25 26 27 1.2068 1.6965 1.4379 1.0963 1.0918 1.43 0.9784 0.9617 2.1831 1.7804 0.9614 0.9617 1.4062 1.4045 1.388 1.0852 1.3855 1.0852 1.3945 1.084 1.3964 1.0839 1.0849 1.4334 1.0955 1.0878 1.0955 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 2 2 3 1 1 1 4 4 5 7 7 8 7 7 10 1 1 13 12 12 15 12 12 17 13 13 19 6 14 14 19 15 15 17 3 23 23 23 25 25 26 1 1 1 3 3 3 3 3 3 6 6 6 9 9 9 12 12 12 13 13 13 14 14 14 15 15 15 16 17 17 17 19 19 19 23 24 24 24 24 24 24 3 12 12 4 5 23 5 23 23 8 16 16 10 11 11 13 14 14 15 16 16 17 18 18 19 20 20 13 19 21 21 17 22 22 24 25 26 27 26 27 27 78.4805 156.4037 125.0865 94.9303 119.0761 108.2942 105.8903 116.2852 111.6758 106.1938 122.4398 122.828 124.9396 121.374 106.5307 117.258 121.2113 121.5304 118.447 119.5188 122.0319 118.948 121.5591 119.4926 120.3367 119.4964 120.1668 141.3879 119.9416 119.7225 120.3358 120.7961 119.6496 119.5543 112.6896 110.5342 105.6004 110.5829 109.8499 110.382 109.786 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A42 A43 6 6 7 7 9 9 23 23 -1 -2 177.7259 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 182.8991 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 2 2 2 12 12 12 2 2 3 3 1 4 5 8 8 16 16 7 8 1 1 14 14 1 1 13 13 12 12 16 16 12 15 12 12 18 18 13 13 20 20 14 14 21 21 3 3 3 1 1 1 1 1 1 1 1 1 1 3 3 3 6 6 6 6 6 6 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 23 23 23 3 3 3 3 3 3 12 12 12 12 23 23 23 9 9 9 9 16 16 13 13 13 13 14 14 14 14 15 15 15 15 16 16 17 17 17 17 19 19 19 19 19 19 19 19 24 24 24 4 5 23 4 5 23 13 14 13 14 24 24 24 10 11 10 11 13 13 15 16 15 16 17 18 17 18 19 20 19 20 6 6 19 21 19 21 17 22 17 22 15 22 15 22 25 26 27 -134.0311 -22.783 106.1893 47.2617 158.5098 -72.5179 -3.0675 176.7552 173.7665 -6.4108 175.6521 70.3299 -51.3328 -52.7748 94.9929 158.1372 -54.0951 -111.8584 104.6946 179.6994 0.2458 -0.1227 -179.5763 -179.7071 0.4817 0.108 -179.7033 0.1183 -179.8527 179.5574 -0.4135 6.8336 -172.5997 -0.0879 -179.9479 179.7274 -0.1327 -0.1027 179.871 179.8681 -0.1583 0.0866 -179.887 179.9458 -0.0278 61.9081 -179.3381 -60.6347 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 7.00e-02 1.00e-07 1.00e-06 128 162 0.10000e-02 0.10000e-05 F 27 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 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. NBasis= 317 RedAO= T EigKep= 1.92D-06 NBF= 317 NBsUse= 317 1.00D-06 EigRej= -1.00D+00 NBFU= 317 Berny optimization. saddle point Step number 56 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.09518 0.00032 0.00171 0.00308 0.00348 0.00522 0.00587 0.00782 0.01039 0.01104 0.01232 0.01288 0.01322 0.01657 0.01731 0.01810 0.01916 0.02045 0.02120 0.02283 0.02454 0.02604 0.02835 0.02950 0.03281 0.05046 0.06976 0.07811 0.08641 0.08704 0.09214 0.09836 0.10153 0.11375 0.11786 0.12466 0.12573 0.13064 0.13491 0.14523 0.15305 0.17720 0.19104 0.19218 0.19300 0.19563 0.21253 0.22777 0.24308 0.28202 0.29228 0.33609 0.33702 0.33962 0.34766 0.35079 0.35948 0.36897 0.37073 0.37214 0.37322 0.37444 0.41156 0.41884 0.43352 0.44577 0.46921 0.48266 0.50061 0.52666 0.55667 0.56076 0.56665 0.80804 1.15216 3.438835189e-10 0.00000000e+00 Linear search 1 2 0.00018223 0.00000002 0.00000001 0.00000000 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 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 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 2.30213 3.22235 2.75157 2.06568 2.06300 2.53689 1.86570 1.82200 4.29692 3.23582 1.81786 1.81850 2.65261 2.65035 2.62412 2.04568 2.62324 2.04934 2.63473 2.04915 2.63523 2.04878 2.05015 2.70752 2.06940 2.05528 2.06721 1.65219 2.54184 2.08904 1.70850 1.92456 1.88446 1.94594 1.95271 2.02103 1.86931 2.08539 2.26522 2.16995 2.08070 1.85926 2.07282 2.09996 2.11022 2.07701 2.09470 2.11145 2.08101 2.11130 2.09044 2.09953 2.08548 2.09818 2.20750 2.09625 2.08841 2.09852 2.10226 2.09096 2.08996 2.02286 1.92100 1.85212 1.92023 1.92115 1.92482 1.92334 3.08643 3.22434 -2.38321 -0.35068 1.87301 0.74630 2.77884 -1.28065 0.35299 -2.80982 -2.76727 0.35310 -1.64809 2.77447 0.51866 -0.31412 2.17287 -3.13197 -0.64498 -1.09378 2.47403 3.11224 -0.02295 -0.00801 3.14000 -3.12348 0.04974 -0.00357 -3.11353 0.01146 -3.12695 -3.13661 0.00817 -0.53776 2.61037 0.01172 -3.13230 3.12207 -0.02196 -0.00344 3.13999 3.13495 -0.00481 -0.00837 3.13139 3.13567 -0.00776 1.07233 -3.13265 -1.05225 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00009 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 0.00003 -0.00004 0.00002 0.00001 0.00001 0.00000 -0.00003 -0.00001 0.00002 0.00001 -0.00003 0.00008 0.00012 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00013 0.00000 -0.00003 0.00000 0.00001 -0.00002 0.00001 0.00003 -0.00003 0.00001 -0.00004 0.00008 0.00007 0.00010 0.00014 0.00039 -0.00003 0.00021 0.00012 -0.00007 -0.00004 -0.00002 0.00002 0.00003 0.00004 0.00003 -0.00001 -0.00002 -0.00001 0.00000 -0.00003 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00006 -0.00006 -0.00006 0.00000 -0.00007 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00009 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 0.00003 -0.00004 0.00002 0.00001 0.00001 0.00000 -0.00003 -0.00001 0.00002 0.00001 -0.00003 0.00008 0.00012 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00013 0.00000 -0.00003 0.00000 0.00001 -0.00002 0.00001 0.00003 -0.00003 0.00001 -0.00004 0.00008 0.00007 0.00010 0.00014 0.00039 -0.00003 0.00021 0.00012 -0.00007 -0.00004 -0.00002 0.00002 0.00003 0.00004 0.00003 -0.00001 -0.00002 -0.00001 0.00000 -0.00003 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00006 -0.00006 -0.00006 2.30213 3.22228 2.75157 2.06568 2.06300 2.53690 1.86570 1.82200 4.29683 3.23582 1.81786 1.81850 2.65261 2.65035 2.62412 2.04568 2.62324 2.04934 2.63473 2.04915 2.63523 2.04878 2.05015 2.70752 2.06940 2.05528 2.06721 1.65222 2.54179 2.08906 1.70851 1.92457 1.88446 1.94591 1.95270 2.02105 1.86931 2.08536 2.26530 2.17007 2.08068 1.85928 2.07281 2.09996 2.11022 2.07701 2.09469 2.11146 2.08101 2.11129 2.09045 2.09952 2.08548 2.09818 2.20750 2.09625 2.08841 2.09852 2.10226 2.09096 2.08996 2.02288 1.92100 1.85212 1.92023 1.92115 1.92482 1.92334 3.08637 3.22447 -2.38321 -0.35071 1.87302 0.74631 2.77882 -1.28064 0.35302 -2.80984 -2.76726 0.35306 -1.64802 2.77454 0.51876 -0.31398 2.17326 -3.13200 -0.64476 -1.09366 2.47396 3.11220 -0.02297 -0.00799 3.14003 -3.12344 0.04977 -0.00358 -3.11356 0.01145 -3.12696 -3.13663 0.00815 -0.53775 2.61040 0.01172 -3.13230 3.12208 -0.02195 -0.00344 3.14000 3.13494 -0.00481 -0.00836 3.13139 3.13568 -0.00776 1.07227 -3.13271 -1.05231 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000002 0.001027 0.000182 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.080797e-10 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 1 1 1 3 3 3 6 6 6 7 9 9 12 12 13 13 14 14 15 15 17 17 19 23 24 24 24 2 3 12 4 5 23 7 8 16 9 10 11 13 14 15 16 17 18 19 20 19 21 22 24 25 26 27 1.2182 1.7052 1.4561 1.0931 1.0917 1.3425 0.9873 0.9642 2.2738 1.7123 0.962 0.9623 1.4037 1.4025 1.3886 1.0825 1.3882 1.0845 1.3942 1.0844 1.3945 1.0842 1.0849 1.4328 1.0951 1.0876 1.0939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 1 4 4 5 7 7 8 7 7 10 1 1 13 12 12 15 12 12 17 13 13 19 6 14 14 19 15 15 17 3 23 23 23 25 25 26 1 1 1 3 3 3 3 3 3 6 6 6 9 9 9 12 12 12 13 13 13 14 14 14 15 15 15 16 17 17 17 19 19 19 23 24 24 24 24 24 24 3 12 12 4 5 23 5 23 23 8 16 16 10 11 11 13 14 14 15 16 16 17 18 18 19 20 20 13 19 21 21 17 22 22 24 25 26 27 26 27 27 94.6638 145.6366 119.6932 97.8896 110.2694 107.9715 111.4942 111.8819 115.7965 107.1033 119.4839 129.7878 124.3291 119.2151 106.5277 118.7636 120.3186 120.9064 119.004 120.0176 120.9774 119.2333 120.9684 119.7736 120.294 119.4891 120.2166 126.4807 120.1064 119.6572 120.2363 120.4505 119.8034 119.746 115.9012 110.065 106.1184 110.0212 110.0736 110.284 110.1992 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A42 6 7 9 23 -1 176.8393 -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 2 2 2 12 12 12 2 2 3 3 1 4 5 8 8 16 16 7 8 1 1 14 14 1 1 13 13 12 12 16 16 12 15 12 12 18 18 13 13 20 20 14 14 21 21 3 3 1 1 1 1 1 1 1 1 1 1 3 3 3 6 6 6 6 6 6 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 23 23 3 3 3 3 3 3 12 12 12 12 23 23 23 9 9 9 9 16 16 13 13 13 13 14 14 14 14 15 15 15 15 16 16 17 17 17 17 19 19 19 19 19 19 19 19 24 24 4 5 23 4 5 23 13 14 13 14 24 24 24 10 11 10 11 13 13 15 16 15 16 17 18 17 18 19 20 19 20 6 6 19 21 19 21 17 22 17 22 15 22 15 22 25 26 -136.5481 -20.0925 107.3158 42.7601 159.2157 -73.3761 20.2251 -160.9907 -158.5532 20.231 -94.4289 158.9653 29.7168 -17.9979 124.4964 -179.4487 -36.9544 -62.6687 141.7514 178.3181 -1.3147 -0.4587 179.9085 -178.9625 2.8499 -0.2046 -178.3923 0.6565 -179.1612 -179.7144 0.468 -30.8114 149.5632 0.6716 -179.4676 178.8812 -1.2579 -0.197 179.9083 179.6193 -0.2754 -0.4793 179.4154 179.6606 -0.4446 61.4402 -179.4876 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 Grimme-D2 -0.0138369971 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 0 170.1012 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3.323639 2.425178 4.582983 5.172317 4.451389 0.964158 1.569788 0.000000 4.255242 3.744191 5.456722 6.286208 5.663282 2.696582 1.712323 3.168002 0.000000 4.944440 4.289172 5.975028 6.886417 6.056238 3.356088 2.390668 3.617102 0.961968 0.000000 4.813088 4.473481 6.116520 6.874956 6.435578 3.263587 2.338081 3.819918 0.962310 1.542113 0.000000 1.456068 2.555922 2.736354 2.720224 3.596789 3.292650 3.683740 4.083117 4.677326 5.520659 4.972806 0.000000 2.461204 3.200115 3.994889 3.946861 4.703641 3.044529 3.520266 3.848613 4.631553 5.553427 4.757725 1.403700 0.000000 2.479705 3.682347 3.057292 2.794836 4.107879 4.646164 4.921947 5.453761 5.651741 6.474965 5.863445 1.402506 2.441269 0.000000 3.730756 4.571955 5.113060 4.898088 5.925719 4.293112 4.677198 5.101782 5.578668 6.534818 5.498784 2.406011 1.388626 2.797423 0.000000 2.667663 2.994473 4.318131 4.404465 4.814913 2.273833 2.890477 2.984270 4.225937 5.114506 4.403067 2.159305 1.082530 3.418795 2.155824 0.000000 3.744172 4.918985 4.428503 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2.479196 2.478745 0.000000 2.474369 2.991560 1.342463 2.022604 2.066288 4.862899 4.968268 5.375354 5.493581 5.952110 6.094275 3.221147 4.586448 3.134190 5.566595 5.056488 4.457278 2.415677 5.514424 6.589862 4.864962 6.514239 0.000000 3.291974 3.339175 2.352738 3.282450 2.529228 5.083856 4.981900 5.488336 5.198670 5.437527 5.885572 4.267516 5.522300 4.364848 6.594806 5.823916 5.667034 3.709949 6.655825 7.564928 6.082080 7.661796 1.432756 0.000000 3.047866 2.825669 2.657839 3.712285 2.756448 4.294390 4.064140 4.685327 4.169269 4.357937 4.900666 4.107044 5.190029 4.484212 6.336780 5.340254 5.774045 4.062505 6.583356 7.225301 6.328910 7.609109 2.080523 1.095079 0.000000 4.107857 4.291713 3.234359 4.027002 3.556318 5.901601 5.687842 6.382635 5.640924 5.844958 6.226705 4.850987 6.123513 4.698641 7.061687 6.533131 5.876191 3.931049 6.956351 8.056730 6.133784 7.894192 2.025070 1.087608 1.788762 0.000000 3.877271 3.736328 2.648426 3.524548 2.402258 5.589441 5.568340 5.832303 5.898243 6.040337 6.669949 5.015311 6.262311 5.177337 7.402393 6.479476 6.517192 4.491347 7.511598 8.360898 6.928292 8.535263 2.079098 1.093920 1.796230 1.789179 0.000000 0.7386905 0.5578452 0.3809124 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= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 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. NBasis= 317 RedAO= T EigKep= 1.98D-06 NBF= 317 NBsUse= 317 1.00D-06 EigRej= -1.00D+00 NBFU= 317 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= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 1 Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 Direct CPHF calculation. 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= 2952789425 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=2556600291. 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= 50403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 78 vectors produced by pass 0 Test12= 1.56D-14 1.19D-09 XBig12= 1.93D-01 1.16D-01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.56D-14 1.19D-09 XBig12= 4.88D-02 6.17D-02. 78 vectors produced by pass 2 Test12= 1.56D-14 1.19D-09 XBig12= 1.46D-03 5.42D-03. 78 vectors produced by pass 3 Test12= 1.56D-14 1.19D-09 XBig12= 1.49D-05 6.10D-04. 78 vectors produced by pass 4 Test12= 1.56D-14 1.19D-09 XBig12= 1.33D-07 5.43D-05. 78 vectors produced by pass 5 Test12= 1.56D-14 1.19D-09 XBig12= 9.87D-10 2.67D-06. 74 vectors produced by pass 6 Test12= 1.56D-14 1.19D-09 XBig12= 6.51D-12 2.26D-07. 50 vectors produced by pass 7 Test12= 1.56D-14 1.19D-09 XBig12= 4.98D-13 7.24D-08. 27 vectors produced by pass 8 Test12= 1.56D-14 1.19D-09 XBig12= 5.52D-14 3.04D-08. 9 vectors produced by pass 9 Test12= 1.56D-14 1.19D-09 XBig12= 6.27D-16 2.10D-09. 1 vectors produced by pass 10 Test12= 1.56D-14 1.19D-09 XBig12= 2.02D-16 1.29D-09. InvSVY: IOpt=1 It= 1 EMax= 9.44D-16 Solved reduced A of dimension 629 with 84 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 168.021 17.139 96.372 -2.465 -6.819 160.165 8.55286107e-01 5.08195427e-01 -5.82862519e-01 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 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 6 7 6 1 1 8 1 1 8 1 1 6 6 6 6 1 6 1 6 1 1 1 8 6 1 1 1 -0.002316467 -0.004667700 -0.002647780 0.001217401 -0.001903567 -0.002537911 0.006518620 -0.034218871 -0.027861467 -0.004782116 -0.001362238 0.002688209 0.002893164 0.002087253 0.001886853 -0.000214145 0.000761970 -0.000304811 -0.000061588 -0.000414846 -0.000400557 0.000043098 -0.000146427 0.000042760 0.000303712 0.000354196 0.000461199 -0.000227436 -0.000161757 -0.000116690 -0.000104452 -0.000066630 -0.000168395 -0.000972121 -0.000253380 -0.001010030 0.000136597 0.000218592 -0.000069660 0.000654022 0.000395542 -0.000055845 0.000010213 0.000046621 -0.000396309 -0.000057706 -0.000192871 -0.000184682 0.000142832 0.000166545 0.000225915 0.000591469 -0.001089442 0.000347667 0.000073155 -0.000159344 0.000054162 0.000108477 -0.000023868 0.000046743 -0.000089163 -0.000061502 0.000268921 -0.000084051 0.000049101 -0.000055016 -0.005389341 0.037457235 0.029712937 0.001243996 0.004312728 0.001209076 -0.000097815 -0.000077255 -0.000775744 -0.000004086 -0.000378617 0.000607925 0.000463732 -0.000671468 -0.000967471 0.037457235 0.007394854 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -631.304146954001 -631.304156583517 -0.000009629516 -631.304157057327 -0.000000473810 -631.304157074141 -0.000000016814 -631.304157086083 -0.000000011943 -631.304157086291 -0.000000000207 -631.304157086371 -0.000000000080 -631.304157086379 -0.000000000008 -631.304157086391 -0.000000000012 -631.304157086386 0.000000000005 -631.304157086 10 6.255782555117e+02 -3.030777549039e+03 9.872074451241e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=2556917146. IVT= 325777 IEndB= 325777 NGot= 2952790016 MDV= 411951428 LenX= 411951428 LenY= 411850498 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= 50403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) PT77223.100S 2024-12-29T13:29:07.000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 6 9 12 13 14 15 17 19 23 24 C N C O O C C C C C C O C -1.157842 0.032308 0.350987 0.050257 0.015139 1.783165 0.435547 -0.628904 0.045892 -0.034600 0.063888 -0.279485 0.323649 1.00000 -10.54596 -10.48588 -10.47954 -10.45288 -10.44942 -10.44173 -10.43740 -10.43659 -1.34150 -1.27992 -1.26664 -1.21815 -1.10448 -1.01323 -0.99687 -0.98542 -0.90251 -0.87519 -0.84079 -0.78939 -0.78383 -0.77730 -0.75482 -0.75216 -0.74291 -0.71353 -0.68659 -0.68051 -0.66813 -0.65010 -0.64573 -0.64150 -0.63486 -0.62335 -0.61374 -0.59018 -0.58221 -0.56977 -0.56512 -0.55847 -0.55060 -0.51121 -0.46985 -0.46635 -0.18769 -0.13490 -0.07437 -0.05084 -0.04176 -0.02973 -0.02460 -0.01844 -0.00955 -0.00424 -0.00187 0.00312 0.00749 0.01818 0.02140 0.02579 0.02817 0.03364 0.04148 0.04834 0.05306 0.06300 0.06307 0.06862 0.07427 0.08601 0.09276 0.09954 0.10324 0.10732 0.11326 0.11829 0.12445 0.12675 0.12764 0.13304 0.13943 0.14077 0.14698 0.15564 0.15847 0.15983 0.16380 0.16871 0.17472 0.17695 0.18232 0.18626 0.19291 0.19945 0.20206 0.20501 0.21291 0.21641 0.21811 0.22763 0.23389 0.23825 0.23865 0.24331 0.24946 0.25656 0.26487 0.27259 0.27365 0.28059 0.28449 0.29979 0.30160 0.31259 0.31382 0.31952 0.32728 0.33901 0.34996 0.36729 0.37903 0.40920 0.44994 0.49965 0.53049 0.57824 0.61369 0.62878 0.63123 0.63587 0.64887 0.66385 0.67960 0.68226 0.68899 0.70104 0.71137 0.71663 0.72929 0.73927 0.74438 0.75824 0.76628 0.78581 0.78920 0.82632 0.85981 0.88504 0.89290 0.90458 0.90715 0.91058 0.92350 0.93431 0.93844 0.95565 0.96451 0.97072 0.99523 1.00096 1.00521 1.01081 1.03094 1.03491 1.04816 1.05078 1.06495 1.06908 1.08226 1.09598 1.10708 1.11425 1.12521 1.15041 1.15999 1.17203 1.17694 1.18814 1.19914 1.21752 1.23344 1.23794 1.26783 1.27111 1.28511 1.30919 1.32115 1.34481 1.35813 1.36574 1.37651 1.38759 1.40410 1.43489 1.43846 1.43888 1.45940 1.48185 1.49481 1.54076 1.56670 1.58925 1.60141 1.60466 1.65189 1.66815 1.69412 1.71755 1.73328 1.76414 1.78077 1.80819 1.83845 1.85381 1.87908 1.88834 1.89438 1.91305 1.93862 1.94421 1.96707 1.97223 1.98219 1.98850 1.99812 2.02837 2.04364 2.05007 2.06484 2.07539 2.08558 2.11834 2.16250 2.18463 2.19115 2.19560 2.23106 2.25132 2.26236 2.28797 2.29923 2.34667 2.35236 2.35948 2.37527 2.38407 2.41370 2.42550 2.43569 2.45305 2.45913 2.48119 2.48542 2.50105 2.52204 2.54456 2.54752 2.55713 2.55839 2.56153 2.57233 2.59273 2.60265 2.61283 2.62022 2.63130 2.63387 2.65465 2.67485 2.72187 2.72826 2.76196 2.77802 2.82493 2.83103 2.87527 2.92893 2.97300 3.00201 3.00573 3.01670 3.03647 3.10348 3.16224 3.20614 3.24917 3.26461 3.27388 3.29170 3.35526 3.39228 3.39944 3.40990 3.42816 3.46152 3.48096 3.51815 3.62192 3.88042 4.11973 4.18949 4.25491 4.27676 4.28562 4.34080 4.35146 4.44057 4.47209 4.50909 4.53422 4.59207 4.84841 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 C N C H H O H H O H H C C C C H C H C H H H O C H H H -1.056182 0.060451 -0.243462 0.234642 0.214717 -0.692251 0.482017 0.411400 -0.778608 0.402499 0.402293 1.633889 0.190214 -0.725853 -0.030477 0.209212 -0.432711 0.193710 -0.140427 0.192194 0.192520 0.193716 -0.216051 -0.256807 0.175501 0.203061 0.180793 1.00000 1.63498379e+00 -1.04613303e-01 -3.07231676e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.1557 -0.2659 -0.7809 4.2368 -34.1176 -63.4490 -46.1857 -3.4047 -0.1587 -6.6939 13.7998 -15.5316 1.7317 -3.4047 -0.1587 -6.6939 118.3734 -21.4414 -12.3602 47.7884 -55.6349 50.2326 33.6261 -11.3663 6.0117 -4.1319 -1158.9314 -361.2602 -1329.1953 -95.4673 244.6793 -73.5728 20.8925 48.9023 35.6585 -242.3096 -438.2305 -268.6596 -42.5446 116.8775 -35.8587 0 -631.3041571 9.211E-9 4.919E-6 10.259838,-11.5473377,1.2874997,-2.5313116,-0.1179929,-4.9767256 C01 [X(C9H14N1O3)] 1.7431786 -0.2222804 -0.2015291 0.000010068 0.000004760 -0.000001032 -0.000013923 -0.000004893 -0.000005474 -0.000001490 -0.000004520 -0.000001615 -0.000003203 -0.000001430 0.000001579 -0.000005879 -0.000001727 -0.000003665 0.000005053 0.000000182 -0.000000851 0.000002558 0.000002102 -0.000006635 0.000003256 0.000000331 -0.000009828 0.000002999 -0.000000302 -0.000004947 0.000002107 -0.000000652 -0.000007976 0.000002384 0.000001289 -0.000003427 0.000001929 -0.000002153 0.000002283 0.000003842 0.000003520 0.000001269 -0.000000713 0.000000778 0.000005353 0.000005819 0.000004841 0.000004072 0.000006859 0.000002825 -0.000003055 0.000000609 0.000002133 0.000007648 -0.000003071 -0.000000387 0.000004794 0.000003687 0.000003897 0.000007361 0.000008111 0.000005469 0.000004131 -0.000000446 0.000002214 0.000010149 0.000005036 0.000005148 0.000009744 -0.000006492 -0.000000684 -0.000001119 -0.000006082 -0.000007550 -0.000001233 -0.000005846 -0.000003665 -0.000003491 -0.000008372 -0.000005356 -0.000000074 -0.000008801 -0.000006171 -0.000003962 170.1012 AuxInfo=1/0/N:1;3;12;13;14;15;17;19;24;2;6;9;23;4;5;7;8;10;11;16;18;20;21;22;25;26;27/rA:27nC0N0C0H0H0O0H0H0O0H0H0C0C0C0C0H0C0H0C0H0H0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1989,.8441,-.4996;1.362,1.2061,-.4836;-.0268,1.1757,-2.1569;-1.0088,1.6501,-2.0827;.7313,1.8782,-2.5087;2.1216,.9343,1.4227;2.606,.0759,1.366;2.7849,1.634,1.4331;3.2958,-1.4875,1.2554;4.1981,-1.6635,.972;3.0883,-2.1413,1.9303;-.9081,.3209,.2885;-.877,.4763,1.6832;-1.9942,-.3025,-.3428;-1.9465,.0106,2.4366;-.0307,.9584,2.1557;-3.0475,-.7739,.4287;-2.0075,-.4462,-1.4177;-3.0265,-.6135,1.8138;-1.937,.1388,3.5133;-3.8866,-1.2647,-.0514;-3.8573,-.9756,2.4102;-.0852,.004,-2.8096;1.1488,-.4639,-3.3673;1.8836,-.625,-2.5715;.9195,-1.406,-3.86;1.5295,.2596,-4.0942; Gaussian 09 GINC-KIMIK2148 EGARCIAP ts EM64L-G09RevD.01 RwB97XD 6-31+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/6-31+G(d,p) Freq 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 0 170.1012 AuxInfo=1/0/N:1;3;12;13;14;15;17;19;24;2;6;9;23;4;5;7;8;10;11;16;18;20;21;22;25;26;27/rA:27nC0N0C0H0H0O0H0H0O0H0H0C0C0C0C0H0C0H0C0H0H0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1989,.8441,-.4996;1.362,1.2061,-.4836;-.0268,1.1757,-2.1569;-1.0088,1.6501,-2.0827;.7313,1.8782,-2.5087;2.1216,.9343,1.4227;2.606,.0759,1.366;2.7849,1.634,1.4331;3.2958,-1.4875,1.2554;4.1981,-1.6635,.972;3.0883,-2.1413,1.9303;-.9081,.3209,.2885;-.877,.4763,1.6832;-1.9942,-.3025,-.3428;-1.9465,.0106,2.4366;-.0307,.9584,2.1557;-3.0475,-.7739,.4287;-2.0075,-.4462,-1.4177;-3.0265,-.6135,1.8138;-1.937,.1388,3.5133;-3.8866,-1.2647,-.0514;-3.8573,-.9756,2.4102;-.0852,.004,-2.8096;1.1488,-.4639,-3.3673;1.8836,-.625,-2.5715;.9195,-1.406,-3.86;1.5295,.2596,-4.0942; ts Redundant internal coordinates found in file. 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 12 14 12 1 1 16 1 1 16 1 1 12 12 12 12 1 12 1 12 1 1 1 16 12 1 1 1 12.0000000 14.0030740 12.0000000 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 2 0 1 1 0 1 1 0 1 1 0 0 0 0 1 0 1 0 1 1 1 0 0 1 1 1 -3.6000000 -4.5500000 -3.6000000 -1.0000000 -1.0000000 -5.6000000 -1.0000000 -1.0000000 -5.6000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -5.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Structure from the checkpoint file: "/scratch/Gau-7742.chk" Berny optimization. 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 1 1 1 3 3 3 6 6 6 7 9 9 12 12 13 13 14 14 15 15 17 17 19 23 24 24 24 2 3 12 4 5 23 7 8 16 9 10 11 13 14 15 16 17 18 19 20 19 21 22 24 25 26 27 1.2182 1.7052 1.4561 1.0931 1.0917 1.3425 0.9873 0.9642 2.2738 1.7123 0.962 0.9623 1.4037 1.4025 1.3886 1.0825 1.3882 1.0845 1.3942 1.0844 1.3945 1.0842 1.0849 1.4328 1.0951 1.0876 1.0939 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 2 2 3 1 1 1 4 4 5 7 7 8 7 7 10 1 1 13 12 12 15 12 12 17 13 13 19 6 14 14 19 15 15 17 3 23 23 23 25 25 26 1 1 1 3 3 3 3 3 3 6 6 6 9 9 9 12 12 12 13 13 13 14 14 14 15 15 15 16 17 17 17 19 19 19 23 24 24 24 24 24 24 3 12 12 4 5 23 5 23 23 8 16 16 10 11 11 13 14 14 15 16 16 17 18 18 19 20 20 13 19 21 21 17 22 22 24 25 26 27 26 27 27 94.6638 145.6366 119.6932 97.8896 110.2694 107.9715 111.4942 111.8819 115.7965 107.1033 119.4839 129.7878 124.3291 119.2151 106.5277 118.7636 120.3186 120.9064 119.004 120.0176 120.9774 119.2333 120.9684 119.7736 120.294 119.4891 120.2166 126.4807 120.1064 119.6572 120.2363 120.4505 119.8034 119.746 115.9012 110.065 106.1184 110.0212 110.0736 110.284 110.1992 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A42 A43 6 6 7 7 9 9 23 23 -1 -2 176.8393 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 184.7411 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 2 2 2 12 12 12 2 2 3 3 1 4 5 8 8 16 16 7 8 1 1 14 14 1 1 13 13 12 12 16 16 12 15 12 12 18 18 13 13 20 20 14 14 21 21 3 3 3 1 1 1 1 1 1 1 1 1 1 3 3 3 6 6 6 6 6 6 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 23 23 23 3 3 3 3 3 3 12 12 12 12 23 23 23 9 9 9 9 16 16 13 13 13 13 14 14 14 14 15 15 15 15 16 16 17 17 17 17 19 19 19 19 19 19 19 19 24 24 24 4 5 23 4 5 23 13 14 13 14 24 24 24 10 11 10 11 13 13 15 16 15 16 17 18 17 18 19 20 19 20 6 6 19 21 19 21 17 22 17 22 15 22 15 22 25 26 27 -136.5481 -20.0925 107.3158 42.7601 159.2157 -73.3761 20.2251 -160.9907 -158.5532 20.231 -94.4289 158.9653 29.7168 -17.9979 124.4964 -179.4487 -36.9544 -62.6687 141.7514 178.3181 -1.3147 -0.4587 179.9085 -178.9625 2.8499 -0.2046 -178.3923 0.6565 -179.1612 -179.7144 0.468 -30.8114 149.5632 0.6716 -179.4676 178.8812 -1.2579 -0.197 179.9083 179.6193 -0.2754 -0.4793 179.4154 179.6606 -0.4446 61.4402 -179.4876 -60.2892 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 7.00e-02 1.00e-07 1.00e-07 2 2 Berny optimization. saddle point Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.08194 0.00038 0.00158 0.00288 0.00417 0.00460 0.00763 0.00805 0.00948 0.01209 0.01306 0.01462 0.01507 0.01673 0.01779 0.01818 0.01952 0.02125 0.02359 0.02421 0.02511 0.02630 0.02839 0.02968 0.03070 0.05393 0.07504 0.08018 0.08594 0.08695 0.09160 0.10140 0.10665 0.11289 0.11818 0.12431 0.12660 0.12970 0.13357 0.13853 0.14986 0.18335 0.18845 0.19132 0.19515 0.19660 0.19895 0.21882 0.24223 0.27860 0.29320 0.33931 0.34262 0.34512 0.34828 0.35086 0.36237 0.36928 0.37064 0.37185 0.37220 0.38029 0.41107 0.42605 0.44609 0.46096 0.47457 0.48309 0.49737 0.52558 0.55041 0.55497 0.56428 0.68529 1.14896 R2 A1 A2 A28 A4 1 -0.49172 0.42152 -0.38161 -0.37450 0.22494 R1 R10 R6 D12 D33 Angle between quadratic step and forces= 77.49 degrees. 1 2 0.00016465 0.00000002 0.00000001 0.00000000 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 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 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 2.30213 3.22235 2.75157 2.06568 2.06300 2.53689 1.86570 1.82200 4.29692 3.23582 1.81786 1.81850 2.65261 2.65035 2.62412 2.04568 2.62324 2.04934 2.63473 2.04915 2.63523 2.04878 2.05015 2.70752 2.06940 2.05528 2.06721 1.65219 2.54184 2.08904 1.70850 1.92456 1.88446 1.94594 1.95271 2.02103 1.86931 2.08539 2.26522 2.16995 2.08070 1.85926 2.07282 2.09996 2.11022 2.07701 2.09470 2.11145 2.08101 2.11130 2.09044 2.09953 2.08548 2.09818 2.20750 2.09625 2.08841 2.09852 2.10226 2.09096 2.08996 2.02286 1.92100 1.85212 1.92023 1.92115 1.92482 1.92334 3.08643 3.22434 -2.38321 -0.35068 1.87301 0.74630 2.77884 -1.28065 0.35299 -2.80982 -2.76727 0.35310 -1.64809 2.77447 0.51866 -0.31412 2.17287 -3.13197 -0.64498 -1.09378 2.47403 3.11224 -0.02295 -0.00801 3.14000 -3.12348 0.04974 -0.00357 -3.11353 0.01146 -3.12695 -3.13661 0.00817 -0.53776 2.61037 0.01172 -3.13230 3.12207 -0.02196 -0.00344 3.13999 3.13495 -0.00481 -0.00837 3.13139 3.13567 -0.00776 1.07233 -3.13265 -1.05225 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00018 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00005 0.00001 0.00002 0.00001 0.00001 -0.00003 -0.00001 0.00001 0.00001 -0.00011 0.00018 0.00005 -0.00004 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 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 -0.00005 0.00008 0.00003 0.00001 0.00003 0.00003 0.00001 0.00003 -0.00001 -0.00006 -0.00002 -0.00007 0.00010 0.00007 0.00011 0.00004 0.00011 -0.00019 -0.00012 0.00007 -0.00015 -0.00004 -0.00004 0.00001 0.00001 0.00005 0.00004 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00004 0.00004 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00016 -0.00015 -0.00015 0.00000 -0.00007 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00018 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00005 0.00001 0.00002 0.00001 0.00001 -0.00003 -0.00001 0.00001 0.00001 -0.00011 0.00018 0.00005 -0.00004 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 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 -0.00005 0.00008 0.00003 0.00001 0.00003 0.00003 0.00001 0.00003 -0.00001 -0.00006 -0.00002 -0.00007 0.00010 0.00007 0.00011 0.00004 0.00011 -0.00019 -0.00012 0.00007 -0.00015 -0.00004 -0.00004 0.00001 0.00001 0.00005 0.00004 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00004 0.00004 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00016 -0.00015 -0.00015 2.30213 3.22228 2.75157 2.06568 2.06300 2.53690 1.86570 1.82200 4.29674 3.23580 1.81786 1.81850 2.65261 2.65035 2.62412 2.04568 2.62324 2.04934 2.63473 2.04915 2.63523 2.04878 2.05015 2.70752 2.06940 2.05528 2.06721 1.65223 2.54179 2.08905 1.70851 1.92457 1.88447 1.94591 1.95270 2.02104 1.86931 2.08527 2.26540 2.17001 2.08066 1.85927 2.07280 2.09997 2.11022 2.07701 2.09469 2.11147 2.08101 2.11130 2.09045 2.09952 2.08548 2.09818 2.20756 2.09625 2.08841 2.09852 2.10226 2.09096 2.08996 2.02287 1.92100 1.85212 1.92023 1.92115 1.92482 1.92334 3.08638 3.22442 -2.38318 -0.35067 1.87304 0.74633 2.77885 -1.28062 0.35298 -2.80988 -2.76729 0.35303 -1.64800 2.77454 0.51877 -0.31408 2.17298 -3.13216 -0.64510 -1.09371 2.47388 3.11219 -0.02299 -0.00800 3.14001 -3.12344 0.04978 -0.00358 -3.11355 0.01145 -3.12696 -3.13662 0.00816 -0.53772 2.61041 0.01172 -3.13230 3.12208 -0.02195 -0.00344 3.14000 3.13495 -0.00480 -0.00836 3.13139 3.13568 -0.00776 1.07218 -3.13280 -1.05240 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000002 0.000768 0.000165 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.036444e-09 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 1 1 1 3 3 3 6 6 6 7 9 9 12 12 13 13 14 14 15 15 17 17 19 23 24 24 24 2 3 12 4 5 23 7 8 16 9 10 11 13 14 15 16 17 18 19 20 19 21 22 24 25 26 27 1.2182 1.7052 1.4561 1.0931 1.0917 1.3425 0.9873 0.9642 2.2738 1.7123 0.962 0.9623 1.4037 1.4025 1.3886 1.0825 1.3882 1.0845 1.3942 1.0844 1.3945 1.0842 1.0849 1.4328 1.0951 1.0876 1.0939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 1 4 4 5 7 7 8 7 7 10 1 1 13 12 12 15 12 12 17 13 13 19 6 14 14 19 15 15 17 3 23 23 23 25 25 26 1 1 1 3 3 3 3 3 3 6 6 6 9 9 9 12 12 12 13 13 13 14 14 14 15 15 15 16 17 17 17 19 19 19 23 24 24 24 24 24 24 3 12 12 4 5 23 5 23 23 8 16 16 10 11 11 13 14 14 15 16 16 17 18 18 19 20 20 13 19 21 21 17 22 22 24 25 26 27 26 27 27 94.6638 145.6366 119.6932 97.8896 110.2694 107.9715 111.4942 111.8819 115.7965 107.1033 119.4839 129.7878 124.3291 119.2151 106.5277 118.7636 120.3186 120.9064 119.004 120.0176 120.9774 119.2333 120.9684 119.7736 120.294 119.4891 120.2166 126.4807 120.1064 119.6572 120.2363 120.4505 119.8034 119.746 115.9012 110.065 106.1184 110.0212 110.0736 110.284 110.1992 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A42 6 7 9 23 -1 176.8393 -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 2 2 2 12 12 12 2 2 3 3 1 4 5 8 8 16 16 7 8 1 1 14 14 1 1 13 13 12 12 16 16 12 15 12 12 18 18 13 13 20 20 14 14 21 21 3 3 1 1 1 1 1 1 1 1 1 1 3 3 3 6 6 6 6 6 6 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 23 23 3 3 3 3 3 3 12 12 12 12 23 23 23 9 9 9 9 16 16 13 13 13 13 14 14 14 14 15 15 15 15 16 16 17 17 17 17 19 19 19 19 19 19 19 19 24 24 4 5 23 4 5 23 13 14 13 14 24 24 24 10 11 10 11 13 13 15 16 15 16 17 18 17 18 19 20 19 20 6 6 19 21 19 21 17 22 17 22 15 22 15 22 25 26 -136.5481 -20.0925 107.3158 42.7601 159.2157 -73.3761 20.2251 -160.9907 -158.5532 20.231 -94.4289 158.9653 29.7168 -17.9979 124.4964 -179.4487 -36.9544 -62.6687 141.7514 178.3181 -1.3147 -0.4587 179.9085 -178.9625 2.8499 -0.2046 -178.3923 0.6565 -179.1612 -179.7144 0.468 -30.8114 149.5632 0.6716 -179.4676 178.8812 -1.2579 -0.197 179.9083 179.6193 -0.2754 -0.4793 179.4154 179.6606 -0.4446 61.4402 -179.4876 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-31+G(d,p) (6D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0148574990 0.000000 1.218234 0.000000 1.705194 2.174761 0.000000 2.148089 2.893911 1.093110 0.000000 2.321483 2.224987 1.091692 1.805873 0.000000 2.720364 2.070029 4.181848 4.753926 4.275539 0.000000 3.140896 2.499254 4.533510 5.238218 4.666563 0.987286 0.000000 3.323639 2.425178 4.582983 5.172317 4.451389 0.964158 1.569788 0.000000 4.255242 3.744191 5.456722 6.286208 5.663282 2.696582 1.712323 3.168002 0.000000 4.944440 4.289172 5.975028 6.886417 6.056238 3.356088 2.390668 3.617102 0.961968 0.000000 4.813088 4.473481 6.116520 6.874956 6.435578 3.263587 2.338081 3.819918 0.962310 1.542113 0.000000 1.456068 2.555922 2.736354 2.720224 3.596789 3.292650 3.683740 4.083117 4.677326 5.520659 4.972806 0.000000 2.461204 3.200115 3.994889 3.946861 4.703641 3.044529 3.520266 3.848613 4.631553 5.553427 4.757725 1.403700 0.000000 2.479705 3.682347 3.057292 2.794836 4.107879 4.646164 4.921947 5.453761 5.651741 6.474965 5.863445 1.402506 2.441269 0.000000 3.730756 4.571955 5.113060 4.898088 5.925719 4.293112 4.677198 5.101782 5.578668 6.534818 5.498784 2.406011 1.388626 2.797423 0.000000 2.667663 2.994473 4.318131 4.404465 4.814913 2.273833 2.890477 2.984270 4.225937 5.114506 4.403067 2.159305 1.082530 3.418795 2.155824 0.000000 3.744172 4.918985 4.428503 4.042221 5.471853 5.534077 5.793409 6.389324 6.436647 7.320214 6.463230 2.407410 2.801444 1.388161 2.420583 3.883904 0.000000 2.715868 3.867303 2.664700 2.415467 3.754217 5.198384 5.413526 5.951550 6.029429 6.760277 6.328456 2.169876 3.427065 1.084465 3.881712 4.318548 2.144330 0.000000 4.228469 5.277152 5.288392 4.937458 6.246120 5.390018 5.692258 6.242496 6.406834 7.348884 6.303887 2.772682 2.413596 2.411149 1.394239 3.400457 1.394501 3.392475 0.000000 4.600284 5.291256 6.072543 5.870345 6.812450 4.634159 5.025302 5.371999 5.926629 6.880790 5.740912 3.389852 2.141634 3.881746 1.084365 2.479654 3.403094 4.966057 2.154415 0.000000 4.619400 5.817124 5.028623 4.572089 6.102489 6.565594 6.779414 7.423900 7.303691 8.158936 7.303770 3.391362 3.885585 2.142845 3.403001 4.968048 1.084167 2.463221 2.154695 4.298608 0.000000 5.313303 6.354144 6.337240 5.932572 7.307210 6.353770 6.631041 7.202996 7.263766 8.211607 7.059068 3.857571 3.393958 3.391714 2.150465 4.295145 2.150089 4.284265 1.084893 2.479196 2.478745 0.000000 2.474369 2.991560 1.342463 2.022604 2.066288 4.862899 4.968268 5.375354 5.493581 5.952110 6.094275 3.221147 4.586448 3.134190 5.566595 5.056488 4.457278 2.415677 5.514424 6.589862 4.864962 6.514239 0.000000 3.291974 3.339175 2.352738 3.282450 2.529228 5.083856 4.981900 5.488336 5.198670 5.437527 5.885572 4.267516 5.522300 4.364848 6.594806 5.823916 5.667034 3.709949 6.655825 7.564928 6.082080 7.661796 1.432756 0.000000 3.047866 2.825669 2.657839 3.712285 2.756448 4.294390 4.064140 4.685327 4.169269 4.357937 4.900666 4.107044 5.190029 4.484212 6.336780 5.340254 5.774045 4.062505 6.583356 7.225301 6.328910 7.609109 2.080523 1.095079 0.000000 4.107857 4.291713 3.234359 4.027002 3.556318 5.901601 5.687842 6.382635 5.640924 5.844958 6.226705 4.850987 6.123513 4.698641 7.061687 6.533131 5.876191 3.931049 6.956351 8.056730 6.133784 7.894192 2.025070 1.087608 1.788762 0.000000 3.877271 3.736328 2.648426 3.524548 2.402258 5.589441 5.568340 5.832303 5.898243 6.040337 6.669949 5.015311 6.262311 5.177337 7.402393 6.479476 6.517192 4.491347 7.511598 8.360898 6.928292 8.535263 2.079098 1.093920 1.796230 1.789179 0.000000 0.7386905 0.5578452 0.3809124 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. NBasis= 317 RedAO= T EigKep= 1.98D-06 NBF= 317 NBsUse= 317 1.00D-06 EigRej= -1.00D+00 NBFU= 317 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= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -631.304157086369 -631.304157086 1 6.255782553642e+02 -3.030777549364e+03 9.872074455956e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=2556917146. IVT= 325777 IEndB= 325777 NGot= 2952790016 MDV= 411951428 LenX= 411951428 LenY= 411850498 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= 50403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 2952789425 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=2556600270. 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= 50403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.56D-14 1.19D-09 XBig12= 8.69D+01 4.79D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.56D-14 1.19D-09 XBig12= 1.43D+01 7.04D-01. 81 vectors produced by pass 2 Test12= 1.56D-14 1.19D-09 XBig12= 3.84D-01 9.01D-02. 81 vectors produced by pass 3 Test12= 1.56D-14 1.19D-09 XBig12= 4.77D-03 8.20D-03. 81 vectors produced by pass 4 Test12= 1.56D-14 1.19D-09 XBig12= 3.80D-05 5.99D-04. 81 vectors produced by pass 5 Test12= 1.56D-14 1.19D-09 XBig12= 2.18D-07 4.73D-05. 75 vectors produced by pass 6 Test12= 1.56D-14 1.19D-09 XBig12= 1.19D-09 2.70D-06. 29 vectors produced by pass 7 Test12= 1.56D-14 1.19D-09 XBig12= 7.72D-12 1.92D-07. 21 vectors produced by pass 8 Test12= 1.56D-14 1.19D-09 XBig12= 4.37D-13 6.26D-08. 15 vectors produced by pass 9 Test12= 1.56D-14 1.19D-09 XBig12= 1.29D-14 1.30D-08. 12 vectors produced by pass 10 Test12= 1.56D-14 1.19D-09 XBig12= 3.01D-16 1.93D-09. 5 vectors produced by pass 11 Test12= 1.56D-14 1.19D-09 XBig12= 2.10D-16 2.12D-09. 2 vectors produced by pass 12 Test12= 1.56D-14 1.19D-09 XBig12= 2.19D-16 1.55D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 645 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 150.475 20.777 92.950 -3.380 0.077 161.854 164.815 28.300 106.876 8.597 3.631 172.711 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6012.500S 2024-12-29T13:37:30.000 -10.54596 -10.48588 -10.47954 -10.45288 -10.44942 -10.44173 -10.43740 -10.43659 -1.34150 -1.27992 -1.26664 -1.21815 -1.10448 -1.01323 -0.99687 -0.98542 -0.90251 -0.87519 -0.84079 -0.78939 -0.78383 -0.77730 -0.75482 -0.75216 -0.74291 -0.71353 -0.68659 -0.68051 -0.66813 -0.65010 -0.64573 -0.64150 -0.63486 -0.62335 -0.61374 -0.59018 -0.58221 -0.56977 -0.56512 -0.55847 -0.55060 -0.51121 -0.46985 -0.46635 -0.18769 -0.13490 -0.07437 -0.05084 -0.04176 -0.02973 -0.02460 -0.01844 -0.00955 -0.00424 -0.00187 0.00312 0.00749 0.01818 0.02140 0.02579 0.02817 0.03364 0.04148 0.04834 0.05306 0.06300 0.06307 0.06862 0.07427 0.08601 0.09276 0.09954 0.10324 0.10732 0.11326 0.11829 0.12445 0.12675 0.12764 0.13304 0.13943 0.14077 0.14698 0.15564 0.15847 0.15983 0.16380 0.16871 0.17472 0.17695 0.18232 0.18626 0.19291 0.19945 0.20206 0.20501 0.21291 0.21641 0.21811 0.22763 0.23389 0.23825 0.23865 0.24331 0.24946 0.25656 0.26487 0.27259 0.27365 0.28059 0.28449 0.29979 0.30160 0.31259 0.31382 0.31952 0.32728 0.33901 0.34996 0.36729 0.37903 0.40920 0.44994 0.49965 0.53049 0.57824 0.61369 0.62878 0.63123 0.63587 0.64887 0.66385 0.67960 0.68226 0.68899 0.70104 0.71137 0.71663 0.72929 0.73927 0.74438 0.75824 0.76628 0.78581 0.78920 0.82632 0.85981 0.88504 0.89290 0.90458 0.90715 0.91058 0.92350 0.93431 0.93844 0.95565 0.96451 0.97072 0.99523 1.00096 1.00521 1.01081 1.03094 1.03491 1.04816 1.05078 1.06495 1.06908 1.08226 1.09598 1.10708 1.11425 1.12521 1.15041 1.15999 1.17203 1.17694 1.18814 1.19914 1.21752 1.23344 1.23794 1.26783 1.27111 1.28511 1.30919 1.32115 1.34481 1.35813 1.36574 1.37651 1.38759 1.40410 1.43489 1.43846 1.43888 1.45940 1.48185 1.49481 1.54076 1.56670 1.58925 1.60141 1.60466 1.65189 1.66815 1.69412 1.71755 1.73328 1.76414 1.78077 1.80819 1.83845 1.85381 1.87908 1.88834 1.89438 1.91305 1.93862 1.94421 1.96707 1.97223 1.98219 1.98850 1.99812 2.02837 2.04364 2.05007 2.06484 2.07539 2.08558 2.11834 2.16250 2.18463 2.19115 2.19560 2.23106 2.25132 2.26236 2.28797 2.29923 2.34667 2.35236 2.35948 2.37527 2.38407 2.41370 2.42550 2.43569 2.45305 2.45913 2.48119 2.48542 2.50105 2.52204 2.54456 2.54752 2.55713 2.55839 2.56153 2.57233 2.59273 2.60265 2.61283 2.62022 2.63130 2.63387 2.65465 2.67485 2.72187 2.72826 2.76196 2.77802 2.82493 2.83103 2.87527 2.92893 2.97300 3.00201 3.00573 3.01670 3.03647 3.10348 3.16224 3.20614 3.24917 3.26461 3.27388 3.29170 3.35526 3.39228 3.39944 3.40990 3.42816 3.46152 3.48096 3.51815 3.62192 3.88042 4.11973 4.18949 4.25491 4.27676 4.28562 4.34080 4.35146 4.44057 4.47209 4.50909 4.53422 4.59207 4.84841 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 C N C H H O H H O H H C C C C H C H C H H H O C H H H -1.056182 0.060451 -0.243462 0.234642 0.214717 -0.692251 0.482017 0.411400 -0.778608 0.402499 0.402293 1.633889 0.190214 -0.725853 -0.030477 0.209212 -0.432711 0.193710 -0.140426 0.192194 0.192520 0.193716 -0.216051 -0.256807 0.175501 0.203061 0.180793 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 6 9 12 13 14 15 17 19 23 24 C N C O O C C C C C C O C -1.056182 0.060451 0.205897 0.201167 0.026183 1.633889 0.399426 -0.532143 0.161717 -0.240191 0.053289 -0.216051 0.302548 1.00000 1.63498370e+00 -1.04613189e-01 -3.07231474e-01 1.50474935e+02 2.07774157e+01 9.29498219e+01 -3.37981758e+00 7.74703064e-02 1.61854158e+02 -250.6120 -11.5818 -0.0004 -0.0003 0.0003 5.1068 11.2050 19.1149 29.1743 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -250.6101 17.3484 28.9952 48.4758 73.3694 89.7950 103.9800 134.9608 144.8566 178.2067 193.3057 221.9511 255.8035 264.9469 303.6918 309.6497 322.9594 408.1093 413.0383 461.3847 463.5200 496.4313 547.5764 604.0068 632.5813 639.0072 668.9902 700.9972 781.0427 792.8141 882.7242 895.8530 950.4180 987.3569 1012.9198 1023.5971 1028.9004 1050.8116 1063.7481 1129.8367 1171.9437 1193.5154 1197.7643 1202.8737 1229.9180 1284.4818 1308.4212 1345.0432 1352.0809 1376.1937 1486.0789 1496.5499 1505.7933 1512.9241 1529.3318 1538.6165 1645.3803 1652.2829 1670.0691 1673.5293 1947.6057 3060.9393 3103.5968 3148.4594 3185.5694 3223.8298 3233.3881 3241.9508 3250.2980 3255.5985 3273.0891 3444.4902 3887.1250 3919.6098 3998.1050 7.1154 4.6209 4.9610 3.9067 3.4899 4.1150 1.0353 4.3084 2.0724 3.1528 1.9785 3.5324 4.6420 3.8675 1.0813 5.9956 1.2981 3.4250 3.1321 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