Gaussian 09 GINC-KIMIK2202 EGARCIAP Opt calcfc freq EM64L-G09RevD.01 12-Jul-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 9 9 (6D, 7F) 6-31G(d) RB3LYP 6-31G(d) FOpt #p opt=(calcfc,maxstep=6) freq=noraman b3lyp 6-31g(d) scrf=(solvent=ethanol,pcm) nosymm empiricaldispersion=gd3 scf=maxcyc=512 76.0562 -1 1 AuxInfo=1/0/N:5,2,4,1,3,9/E:(2,3)(5,6)/CRV:2.2,3.2,4.3,5.1,6.1/rA:9nC3C2N1C2CHHHN1/rB:s1;s2;s1;s1;s5;s5;s5;s4;/rC:-.039,.2638,-.0253;-1.1748,-.5406,.0715;-2.1512,-1.1997,.1455;1.2203,-.3365,-.0762;-.1576,1.7799,.0002;.1067,2.2279,.9726;.4888,2.2515,-.7534;-1.1873,2.0834,-.223;2.2997,-.81,-.1275; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-162341.inp" -scrdir="/scratch/" nprocshared=24 mem=41GB #p opt=(calcfc,maxstep=6) freq=noraman b3lyp 6-31g(d) scrf=(solvent=et 1/8=6,10=4,14=-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=1,6=6,7=1,11=2,16=1,25=1,30=1,70=2201,71=2,72=4,74=-5,124=31,140=1/1,2,3 4//1 5/5=2,7=512,38=5,53=4/2 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 1/8=6,10=4,14=-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=1,6=6,7=1,11=2,16=1,25=1,30=1,70=2205,71=1,72=4,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=512,38=5,53=4/2 7/30=1/1,2,3,16 1/8=6,14=-1,18=20,19=15,26=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 Opt calcfc freq 1 2 3 4 5 6 7 8 9 12 12 14 12 12 1 1 1 14 12.0000000 12.0000000 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 0 0 2 0 0 1 1 1 2 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 1 1 1 2 4 5 5 5 2 4 5 3 9 6 7 8 1.3951 1.396 1.521 1.1803 1.1798 1.1028 1.0992 1.0964 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 2 2 4 1 1 1 6 6 7 1 1 1 5 5 5 5 5 5 4 5 5 6 7 8 7 8 8 119.276 120.6685 119.9729 113.6396 111.7374 110.2261 106.8138 106.9876 107.0992 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 A10 A11 A12 A13 1 1 1 1 2 4 2 4 3 9 3 9 8 7 8 7 -1 -1 -2 -2 178.6902 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.176 179.681 179.6894 D1 D2 D3 D4 D5 D6 2 2 2 4 4 4 1 1 1 1 1 1 5 5 5 5 5 5 6 7 8 6 7 8 101.9934 -137.0459 -18.0833 -74.6774 46.2833 165.2459 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 6.00e-02 1.00e-07 1.00e-06 37 100 0.10000e-02 0.10000e-05 F 9 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 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= 96 RedAO= T EigKep= 1.01D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 Berny optimization. local minimum Step number 11 out of a maximum of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00009 0.01105 0.06140 0.06218 0.08221 0.09344 0.10190 0.10619 0.12455 0.13562 0.14558 0.16301 0.16955 0.31307 0.31978 0.33195 0.34201 0.40860 0.47278 1.09252 1.12644 -1.56320670e-11 R1 R2 R3 R4 R5 R6 R7 R8 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 D1 D2 D3 D4 D5 D6 2.63542 2.63573 2.87637 2.23051 2.23036 2.08244 2.07336 2.07262 2.07180 2.10543 2.10349 1.98417 1.93627 1.93241 1.86774 1.86817 1.86972 3.12002 3.11879 3.13605 3.14509 1.56830 -2.60895 -0.53537 -1.49686 0.60908 2.68266 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00002 0.00001 -0.00007 0.00005 0.00001 0.00000 0.00000 -0.00003 0.00002 0.00001 0.00003 -0.00112 -0.00115 -0.00116 -0.00104 -0.00108 -0.00109 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00002 0.00001 -0.00007 0.00005 0.00001 0.00000 0.00000 -0.00003 0.00002 0.00001 0.00003 -0.00112 -0.00115 -0.00116 -0.00104 -0.00108 -0.00109 2.63542 2.63572 2.87637 2.23050 2.23037 2.08244 2.07334 2.07263 2.07180 2.10540 2.10351 1.98419 1.93621 1.93246 1.86775 1.86817 1.86972 3.11999 3.11881 3.13606 3.14512 1.56718 -2.61010 -0.53653 -1.49790 0.60801 2.68158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.001708 0.000639 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.201728e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 1 1 1 2 4 5 5 5 2 4 5 3 9 6 7 8 1.3946 1.3948 1.5221 1.1803 1.1803 1.102 1.0972 1.0968 -DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 1 1 1 6 6 7 1 1 1 5 5 5 5 5 5 4 5 5 6 7 8 7 8 8 118.7052 120.6322 120.5211 113.6848 110.9402 110.7191 107.0136 107.0384 107.1273 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A10 A11 A12 1 1 1 2 4 2 3 9 3 8 7 8 -1 -1 -2 178.7639 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.6936 179.6823 D1 D2 D3 D4 D5 2 2 2 4 4 1 1 1 1 1 5 5 5 5 5 6 7 8 6 7 89.8568 -149.4818 -30.6744 -85.7637 34.8978 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0040473038 PCM (using non-symmetric T matrix) UFF Total charges None Matrix inversion Ethanol 24.852000 1.852593 0 0 0 0 0 0 0 0 0 76.0562 AuxInfo=1/0/N:5,2,4,1,3,9/E:(2,3)(5,6)/CRV:2.2,3.2,4.3,5.1,6.1/rA:9nC3C2N1C2CHHHN1/rB:s1;s2;s1;s1;s5;s5;s5;s4;/rC:-.039,.2638,-.0253;-1.1748,-.5406,.0715;-2.1512,-1.1997,.1455;1.2203,-.3365,-.0762;-.1576,1.7799,.0002;.1067,2.2279,.9726;.4888,2.2515,-.7534;-1.1873,2.0834,-.2229;2.2997,-.81,-.1275; 0.000000 1.395129 0.000000 2.575257 1.180301 0.000000 1.395994 2.408318 3.487237 0.000000 1.520980 2.534652 3.587927 2.526603 0.000000 2.207846 3.181009 4.186931 2.985976 1.102762 0.000000 2.181726 3.353189 4.437128 2.773352 1.099186 1.767922 0.000000 2.160672 2.640445 3.441390 3.416682 1.096388 1.767664 1.766059 0.000000 2.575506 3.490636 4.476212 1.179842 3.572497 3.904895 3.611703 4.532125 0.000000 5.7637820 2.8353111 1.9233674 -10.16310 -0.85594 -0.84460 -0.75100 -0.64354 -0.52649 -0.40983 -0.39657 -0.37406 -0.33016 -0.32600 -0.32174 -0.29248 -0.28628 -0.28262 -0.15015 0.04507 0.08220 0.10098 0.13983 0.15605 0.17640 0.21289 0.23921 0.29435 0.30230 0.44897 0.45018 0.53356 0.54848 0.57811 0.59347 0.62129 0.63983 0.66416 0.68434 0.71745 0.72729 0.74192 0.77478 0.83595 0.84984 0.87440 0.89336 0.91483 0.92438 0.93656 0.96920 1.06696 1.08237 1.12479 1.28172 1.35391 1.38638 1.42688 1.54491 1.56338 1.57816 1.58229 1.66354 1.68277 1.68738 1.78498 1.81358 1.96592 1.97329 1.98682 2.00881 2.01449 2.04488 2.07030 2.12741 2.20893 2.27446 2.34514 2.41347 2.50287 2.72592 2.77324 2.78583 2.86397 2.91758 3.07583 3.30553 3.37623 4.08167 4.08722 4.13928 4.34838 4.53624 4.77166 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 C C N C C H H H N -0.107224 0.214472 -0.644624 0.221121 -0.468588 0.136603 0.142290 0.147095 -0.641146 -1.00000 -0.3651 5.1971 -0.0302 5.2100 -63.5796 -41.5262 -37.1196 -2.1851 1.6297 0.0986 -16.1711 5.8823 10.2889 -2.1851 1.6297 0.0986 -6.7349 10.3272 0.4329 5.5372 34.3522 -0.2517 0.7011 1.9490 -0.6557 -2.0333 -679.2876 -308.6566 -45.6427 -18.3006 24.4164 -19.0812 1.5499 14.4941 2.0294 -169.7374 -94.9883 -56.7738 0.7618 6.9237 -2.9159 0 0 0 0 0 0 0 0 0 76.0562 AuxInfo=1/0/N:5,2,4,1,3,9/E:(2,3)(5,6)/CRV:2.2,3.2,4.3,5.1,6.1/rA:9nC3C2N1C2CHHHN1/rB:s1;s2;s1;s1;s5;s5;s5;s4;/rC:-.0383,.2689,-.0327;-1.1637,-.5406,.1188;-2.131,-1.2065,.2379;1.2149,-.3364,-.125;-.1635,1.7855,.0015;-.0602,2.2155,1.0108;.6018,2.2564,-.6281;-1.1397,2.103,-.3848;2.2852,-.8259,-.2139; 0.000000 1.394602 0.000000 2.574780 1.180333 0.000000 1.394767 2.399752 3.476149 0.000000 1.522108 2.534739 3.588671 2.533480 0.000000 2.208789 3.099983 4.073790 3.070577 1.101978 0.000000 2.171245 3.390909 4.495506 2.711444 1.097173 1.767960 0.000000 2.168174 2.691279 3.510406 3.400362 1.096782 1.767929 1.765075 0.000000 2.574856 3.476626 4.455534 1.180258 3.586326 4.031238 3.536383 4.509707 0.000000 5.7000138 2.8599695 1.9275549 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= 96 96 96 96 96 MxSgAt= 9 MxSgA2= 9. 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= 96 RedAO= T EigKep= 1.02D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 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= 96 96 96 96 96 MxSgAt= 9 MxSgA2= 9. 1 Using compressed storage, NAtomX= 9. Will process 10 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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= 5502926658 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=14716598. 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= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 24 vectors produced by pass 0 Test12= 5.25D-15 3.33D-09 XBig12= 1.71D-01 1.80D-01. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 5.25D-15 3.33D-09 XBig12= 9.79D-02 1.27D-01. 24 vectors produced by pass 2 Test12= 5.25D-15 3.33D-09 XBig12= 5.74D-03 2.12D-02. 24 vectors produced by pass 3 Test12= 5.25D-15 3.33D-09 XBig12= 1.11D-04 4.03D-03. 24 vectors produced by pass 4 Test12= 5.25D-15 3.33D-09 XBig12= 5.24D-07 1.91D-04. 20 vectors produced by pass 5 Test12= 5.25D-15 3.33D-09 XBig12= 6.43D-10 5.71D-06. 4 vectors produced by pass 6 Test12= 5.25D-15 3.33D-09 XBig12= 7.74D-13 1.63D-07. 1 vectors produced by pass 7 Test12= 5.25D-15 3.33D-09 XBig12= 9.68D-16 4.00D-09. InvSVY: IOpt=1 It= 1 EMax= 1.55D-15 Solved reduced A of dimension 145 with 24 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 144.687 6.875 71.493 -6.470 -0.725 38.825 -1.43637815e-01 2.04470057e+00 -1.18847027e-02 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 6 6 7 6 6 1 1 1 7 0.000132672 -0.000726401 0.000140462 0.001379979 0.000520745 -0.000101483 -0.000195935 -0.000386321 -0.000014962 -0.001366190 0.000211010 0.000085230 -0.000050040 0.001532840 0.000115728 -0.000158579 -0.000523657 -0.000407339 -0.000266465 -0.000268445 0.000201918 0.000269775 -0.000028974 -0.000008064 0.000254782 -0.000330795 -0.000011490 0.001532840 0.000548388 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -263.822637481082 -263.822641843058 -0.000004361976 -263.822641893660 -0.000000050602 -263.822641894015 -0.000000000355 -263.822641894582 -0.000000000568 -263.822641894671 -0.000000000089 -263.822641894671 0.000000000001 -263.822641894674 -0.000000000003 -263.822641895 8 2.613287912723e+02 -9.708478832367e+02 2.711834063118e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=15267456. IVT= 296776 IEndB= 296776 NGot= 5502926848 MDV= 5491788577 LenX= 5491788577 LenY= 5491778920 Requested convergence on RMS density matrix=1.00D-08 within 512 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= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) PT1079.400S 2024-07-12T08:46:25.000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 9 C C N C C N -0.107224 0.214472 -0.644624 0.221121 -0.042599 -0.641146 -1.00000 -10.16291 -0.85582 -0.84431 -0.75103 -0.64422 -0.52589 -0.40995 -0.39688 -0.37429 -0.33007 -0.32615 -0.32161 -0.29219 -0.28629 -0.28215 -0.15013 0.04472 0.08219 0.10247 0.13991 0.15470 0.18017 0.20881 0.24114 0.29460 0.30135 0.44737 0.45101 0.53324 0.54838 0.57568 0.59332 0.62882 0.63192 0.66539 0.68424 0.71942 0.72878 0.74115 0.77482 0.83762 0.85910 0.86519 0.89168 0.91414 0.92564 0.93771 0.96991 1.07032 1.07846 1.11642 1.28229 1.34718 1.38789 1.42835 1.54813 1.56317 1.57896 1.58235 1.66551 1.67646 1.69049 1.78206 1.82071 1.96859 1.97159 1.98199 2.00849 2.01551 2.04422 2.07462 2.12204 2.22406 2.26234 2.34918 2.41027 2.50209 2.72309 2.77284 2.78848 2.86370 2.91849 3.07750 3.30400 3.37622 4.08300 4.08664 4.13869 4.34875 4.53567 4.76979 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 C C N C C H H H N -0.109233 0.218348 -0.643903 0.219410 -0.468185 0.136476 0.144842 0.145586 -0.643342 -1.00000 -1.56702261e-01 2.07304882e+00 -1.53142777e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3983 5.2692 -0.0389 5.2843 -63.1932 -41.6309 -37.2866 -1.9683 2.6818 0.1638 -15.8229 5.7393 10.0836 -1.9683 2.6818 0.1638 -7.0453 10.8780 0.5789 5.4912 34.3196 -0.2573 0.5093 2.2522 -1.0107 -3.3684 -667.6717 -311.2486 -48.7930 -15.5519 39.8411 -17.4346 2.5089 23.9597 3.1449 -169.1995 -95.2692 -57.9911 1.0932 11.4623 -2.9813 0 -263.8226419 2.107E-9 6.675E-6 -11.7639603,4.2670148,7.4969455,-1.4633617,1.9938343,0.1217484 C01 [X(C4H3N2)] -0.1761636 2.0459578 -0.018072 0.000000437 0.000000035 -0.000003518 0.000001781 -0.000002605 -0.000011354 0.000001989 -0.000005181 -0.000021918 0.000002785 0.000003048 0.000005674 -0.000002154 -0.000000044 0.000004565 -0.000010336 -0.000003023 0.000006551 0.000001040 0.000003310 0.000011282 0.000000000 -0.000001173 -0.000001830 0.000004457 0.000005633 0.000010547 76.0562 AuxInfo=1/0/N:5,2,4,1,3,9/E:(2,3)(5,6)/CRV:2.2,3.2,4.3,5.1,6.1/rA:9nC3C2N1C2CHHHN1/rB:s1;s2;s1;s1;s5;s5;s5;s4;/rC:-.0383,.2689,-.0327;-1.1637,-.5406,.1188;-2.131,-1.2065,.2379;1.2149,-.3364,-.125;-.1635,1.7855,.0015;-.0602,2.2155,1.0108;.6018,2.2564,-.6281;-1.1397,2.103,-.3848;2.2852,-.8259,-.2139; Gaussian 09 GINC-KIMIK2202 EGARCIAP Opt calcfc freq EM64L-G09RevD.01 RB3LYP 6-31G(d) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq 0 0 0 0 0 0 0 0 0 76.0562 AuxInfo=1/0/N:5,2,4,1,3,9/E:(2,3)(5,6)/CRV:2.2,3.2,4.3,5.1,6.1/rA:9nC3C2N1C2CHHHN1/rB:s1;s2;s1;s1;s5;s5;s5;s4;/rC:-.0383,.2689,-.0327;-1.1637,-.5406,.1188;-2.131,-1.2065,.2379;1.2149,-.3364,-.125;-.1635,1.7855,.0015;-.0602,2.2155,1.0108;.6018,2.2564,-.6281;-1.1397,2.103,-.3848;2.2852,-.8259,-.2139; Opt calcfc freq Redundant internal coordinates found in file. 1 2 3 4 5 6 7 8 9 12 12 14 12 12 1 1 1 14 12.0000000 12.0000000 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 0 0 2 0 0 1 1 1 2 -3.6000000 -3.6000000 -4.5500000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -4.5500000 (Enter /mnt/data/applications/G09/g09/l101.exe) Structure from the checkpoint file: "/scratch/Gau-162342.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 1 1 1 2 4 5 5 5 2 4 5 3 9 6 7 8 1.3946 1.3948 1.5221 1.1803 1.1803 1.102 1.0972 1.0968 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 2 2 4 1 1 1 6 6 7 1 1 1 5 5 5 5 5 5 4 5 5 6 7 8 7 8 8 118.7052 120.6322 120.5211 113.6848 110.9402 110.7191 107.0136 107.0384 107.1273 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 A10 A11 A12 A13 1 1 1 1 2 4 2 4 3 9 3 9 8 7 8 7 -1 -1 -2 -2 178.7639 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.6936 179.6823 180.2004 D1 D2 D3 D4 D5 D6 2 2 2 4 4 4 1 1 1 1 1 1 5 5 5 5 5 5 6 7 8 6 7 8 89.8568 -149.4818 -30.6744 -85.7637 34.8978 153.7052 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 6.00e-02 1.00e-07 1.00e-07 2 2 Berny optimization. local minimum 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. 0.00008 0.01087 0.06142 0.06206 0.08374 0.08936 0.09822 0.10598 0.12185 0.13532 0.14397 0.15927 0.16734 0.30582 0.32183 0.33315 0.34249 0.41081 0.46850 1.09110 1.12378 Angle between quadratic step and forces= 82.78 degrees. 1 2 0.00071731 0.00000032 0.00000031 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 D1 D2 D3 D4 D5 D6 2.63542 2.63573 2.87637 2.23051 2.23036 2.08244 2.07336 2.07262 2.07180 2.10543 2.10349 1.98417 1.93627 1.93241 1.86774 1.86817 1.86972 3.12002 3.11879 3.13605 3.14509 1.56830 -2.60895 -0.53537 -1.49686 0.60908 2.68266 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00003 0.00002 -0.00007 0.00006 0.00001 0.00000 0.00000 -0.00003 0.00002 0.00001 0.00003 -0.00126 -0.00129 -0.00130 -0.00117 -0.00121 -0.00122 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00003 0.00002 -0.00007 0.00006 0.00001 0.00000 0.00000 -0.00003 0.00002 0.00001 0.00003 -0.00126 -0.00129 -0.00130 -0.00117 -0.00121 -0.00122 2.63542 2.63572 2.87637 2.23050 2.23037 2.08244 2.07334 2.07263 2.07180 2.10540 2.10352 1.98419 1.93620 1.93247 1.86775 1.86817 1.86972 3.11999 3.11881 3.13606 3.14513 1.56704 -2.61024 -0.53667 -1.49803 0.60788 2.68144 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.001916 0.000717 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.352594e-10 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 1 1 1 2 4 5 5 5 2 4 5 3 9 6 7 8 1.3946 1.3948 1.5221 1.1803 1.1803 1.102 1.0972 1.0968 -DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 1 1 1 6 6 7 1 1 1 5 5 5 5 5 5 4 5 5 6 7 8 7 8 8 118.7052 120.6322 120.5211 113.6848 110.9402 110.7191 107.0136 107.0384 107.1273 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A10 A11 A12 1 1 1 2 4 2 3 9 3 8 7 8 -1 -1 -2 178.7639 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.6936 179.6823 D1 D2 D3 D4 D5 2 2 2 4 4 1 1 1 1 1 5 5 5 5 5 6 7 8 6 7 89.8568 -149.4818 -30.6744 -85.7637 34.8978 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F 9 9 9 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0040508958 PCM (using non-symmetric T matrix) UFF Total charges None Matrix inversion Ethanol 24.852000 1.852593 0.000000 1.394602 0.000000 2.574780 1.180333 0.000000 1.394767 2.399752 3.476149 0.000000 1.522108 2.534739 3.588671 2.533480 0.000000 2.208789 3.099983 4.073790 3.070577 1.101978 0.000000 2.171245 3.390909 4.495506 2.711444 1.097173 1.767960 0.000000 2.168174 2.691279 3.510406 3.400362 1.096782 1.767929 1.765075 0.000000 2.574856 3.476626 4.455534 1.180258 3.586326 4.031238 3.536383 4.509707 0.000000 5.7000138 2.8599695 1.9275549 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= 96 RedAO= T EigKep= 1.02D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 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= 96 96 96 96 96 MxSgAt= 9 MxSgA2= 9. 1 Closed 1 1 1 -263.822641894672 -263.822641895 1 2.613287912469e+02 -9.708478831020e+02 2.711834062025e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=15267456. IVT= 296776 IEndB= 296776 NGot= 5502926848 MDV= 5491788577 LenX= 5491788577 LenY= 5491778920 Requested convergence on RMS density matrix=1.00D-08 within 512 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= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 9. Will process 10 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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= 5502926658 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=14703229. 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= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 5.25D-15 3.33D-09 XBig12= 1.16D+02 8.53D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 5.25D-15 3.33D-09 XBig12= 3.04D+01 1.49D+00. 27 vectors produced by pass 2 Test12= 5.25D-15 3.33D-09 XBig12= 4.55D-01 1.57D-01. 27 vectors produced by pass 3 Test12= 5.25D-15 3.33D-09 XBig12= 1.01D-03 9.46D-03. 27 vectors produced by pass 4 Test12= 5.25D-15 3.33D-09 XBig12= 2.19D-06 4.44D-04. 19 vectors produced by pass 5 Test12= 5.25D-15 3.33D-09 XBig12= 2.20D-09 9.16D-06. 5 vectors produced by pass 6 Test12= 5.25D-15 3.33D-09 XBig12= 1.90D-12 2.63D-07. 2 vectors produced by pass 7 Test12= 5.25D-15 3.33D-09 XBig12= 2.01D-15 1.01D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 161 with 30 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 65.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 102.645 3.779 60.400 -7.100 -0.355 33.973 143.133 6.216 72.064 -10.656 -1.129 39.567 (Enter /mnt/data/applications/G09/g09/l716.exe) PT212.900S 2024-07-12T08:46:34.000 -10.16291 -0.85582 -0.84431 -0.75103 -0.64422 -0.52589 -0.40995 -0.39688 -0.37429 -0.33007 -0.32615 -0.32161 -0.29219 -0.28629 -0.28215 -0.15013 0.04472 0.08219 0.10247 0.13991 0.15470 0.18017 0.20881 0.24114 0.29460 0.30135 0.44737 0.45101 0.53324 0.54838 0.57568 0.59332 0.62882 0.63192 0.66539 0.68424 0.71942 0.72878 0.74115 0.77482 0.83762 0.85910 0.86519 0.89168 0.91414 0.92564 0.93771 0.96991 1.07032 1.07846 1.11642 1.28229 1.34718 1.38789 1.42835 1.54813 1.56317 1.57896 1.58235 1.66551 1.67646 1.69049 1.78206 1.82071 1.96859 1.97159 1.98199 2.00849 2.01551 2.04422 2.07462 2.12204 2.22406 2.26234 2.34918 2.41027 2.50209 2.72309 2.77284 2.78848 2.86370 2.91849 3.07750 3.30400 3.37622 4.08300 4.08664 4.13869 4.34875 4.53567 4.76979 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 C C N C C H H H N -0.109233 0.218348 -0.643903 0.219410 -0.468185 0.136476 0.144842 0.145586 -0.643342 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 9 C C N C C N -0.109233 0.218348 -0.643903 0.219410 -0.041281 -0.643342 -1.00000 -1.56702274e-01 2.07304883e+00 -1.53142356e-02 1.02644994e+02 3.77880008e+00 6.03995809e+01 -7.10001766e+00 -3.55367560e-01 3.39725660e+01 -13.1414 -9.3632 -4.1740 -0.0005 0.0005 0.0008 37.3275 148.0967 172.7621 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.3099 148.0902 172.7570 238.0731 527.8124 543.1613 576.5753 648.4469 710.5212 1008.8406 1062.9847 1239.6187 1334.9838 1432.9202 1503.2052 1527.3365 2181.3800 2255.2670 2986.1544 3054.8073 3095.7107 1.0327 10.3046 5.3504 3.5216 10.2969 8.0892 10.1108 12.4396 5.6832 1.4690 1.3010 8.9560 5.8680 1.1856 1.0473 1.0550 12.6351 12.4258 1.0541 1.0815 1.1020 0.0008 0.1331 0.0941 0.1176 1.6901 1.4061 1.9804 3.0818 1.6904 0.8809 0.8661 8.1085 6.1616 1.4342 1.3943 1.4500 35.4235 37.2368 5.5382 5.9462 6.2224 0.1726 17.7000 0.5406 0.0433 1.1993 1.8476 51.4817 0.1006 3.8334 23.1141 9.1084 3.2507 37.2996 18.3966 15.5602 8.5260 1247.8730 142.3299 150.3553 60.2276 44.6037 0.01 0.00 -0.01 0.01 0.00 0.01 0.00 0.01 0.03 0.00 0.00 -0.01 -0.02 0.00 0.00 -0.58 -0.05 0.08 0.35 0.00 0.46 0.21 0.05 -0.53 0.00 -0.01 -0.02 0.02 -0.29 -0.05 -0.10 -0.11 0.00 -0.40 0.33 0.05 0.12 -0.09 -0.02 0.03 -0.28 0.02 0.04 -0.33 0.04 0.02 -0.26 0.03 0.02 -0.26 0.05 0.34 0.39 -0.02 0.05 -0.01 0.47 0.01 -0.01 0.13 -0.05 0.01 -0.21 0.02 -0.01 0.13 -0.02 0.00 -0.15 -0.11 0.43 -0.33 0.00 -0.23 -0.30 0.00 -0.20 -0.36 0.00 0.01 -0.22 0.11 0.01 -0.01 0.14 -0.02 -0.02 0.00 0.19 0.00 0.13 0.04 -0.01 -0.30 -0.02 0.03 -0.37 -0.02 0.04 -0.51 0.25 -0.02 -0.44 -0.34 0.12 0.03 -0.19 0.00 -0.04 0.00 0.00 0.15 -0.22 0.52 -0.12 0.03 -0.23 0.01 0.23 -0.53 0.05 0.00 0.00 0.19 0.01 -0.02 0.17 -0.21 -0.01 0.13 0.23 -0.02 -0.06 -0.04 0.25 0.07 0.00 -0.01 -0.15 0.43 0.24 0.16 -0.06 -0.12 -0.12 -0.45 -0.21 -0.12 -0.01 0.01 -0.30 -0.02 0.03 -0.27 0.25 0.04 -0.22 -0.31 0.02 0.17 0.09 0.08 0.05 0.00 0.46 -0.05 -0.02 -0.49 0.01 0.00 0.22 -0.05 -0.04 -0.50 0.00 0.03 0.03 -0.05 0.36 -0.10 -0.01 -0.12 -0.09 0.01 -0.11 -0.11 0.03 0.01 0.22 0.00 0.06 0.00 0.53 -0.32 -0.04 0.17 0.29 -0.03 -0.46 -0.41 0.06 0.00 0.04 0.00 0.00 0.02 0.00 0.01 0.00 -0.01 -0.01 -0.01 -0.01 -0.22 0.26 0.01 0.01 -0.06 0.04 0.04 0.23 -0.02 0.19 0.09 -0.02 -0.08 0.22 -0.01 0.04 -0.45 -0.01 0.04 -0.42 -0.01 0.04 -0.45 -0.01 0.04 -0.45 -0.01 -0.20 0.05 0.02 0.08 0.01 -0.01 -0.02 -0.03 0.01 -0.05 -0.03 0.00 -0.03 0.03 -0.01 0.15 0.01 -0.01 -0.32 0.01 0.04 -0.22 0.60 -0.01 -0.09 -0.66 0.03 -0.06 0.03 0.01 -0.01 0.03 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.14 -0.07 0.72 -0.16 -0.07 -0.40 -0.26 0.07 -0.33 -0.28 0.01 0.00 0.00 -0.07 0.73 0.03 0.01 -0.10 0.00 -0.14 -0.07 0.02 0.02 -0.10 0.00 0.02 -0.31 -0.05 0.04 -0.44 0.03 0.06 -0.17 0.11 0.00 -0.19 0.11 0.16 -0.05 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0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 0.08 -0.03 -0.13 -0.30 0.51 0.30 -0.40 -0.55 0.17 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 -0.01 0.01 -0.02 0.01 0.02 0.45 0.27 -0.38 0.67 -0.21 0.27 0.00 0.00 0.00 6 6 7 6 6 1 1 1 7 298.150 1.00000 1 2 3 4 5 6 7 8 9 6 6 7 6 6 1 1 1 7 12.00000 12.00000 14.00307 12.00000 12.00000 1.00783 1.00783 1.00783 14.00307 79.02962 316.62050 631.03513 936.28524 0.99112 -0.08682 0.10068 0.08593 0.99621 0.01312 -0.10144 -0.00435 0.99483 asymmetric 1 0.27356 0.13726 0.09251 5.70001 2.85997 1.92755 157224.9 53.68 213.07 248.56 342.53 759.40 781.49 829.56 932.97 1022.28 1451.49 1529.40 1783.53 1920.74 2061.65 2162.77 2197.49 3138.52 3244.82 4296.40 4395.18 4454.03 0.059884 0.066253 0.067197 0.028887 -263.762758 -263.756389 -263.755445 -263.793755 41.574 19.912 80.631 0.000 0.000 0.000 0.889 2.981 39.017 0.889 2.981 26.728 39.797 13.951 14.886 1 0.594 1.982 5.397 2 0.617 1.905 2.697 3 0.626 1.876 2.405 4 0.656 1.782 1.817 5 0.883 1.188 0.592 6 0.898 1.155 0.559 7 0.933 1.082 0.492 0.516397e-13 -13.287016 -30.594485 0.180954e+15 14.257568 32.829264 0.120781e-25 -25.918003 -59.678407 1 0.554666e+01 0.744032 1.713197 2 0.136998e+01 0.136713 0.314793 3 0.116547e+01 0.066502 0.153126 4 0.824337e+00 -0.083895 -0.193176 5 0.303620e+00 -0.517669 -1.191977 6 0.290818e+00 -0.536379 -1.235059 7 0.265194e+00 -0.576436 -1.327293 0.423235e+02 1.626581 3.745342 1 0.606915e+01 0.783128 1.803219 2 0.195837e+01 0.291894 0.672111 3 0.176820e+01 0.247531 0.569960 4 0.146412e+01 0.165577 0.381256 5 0.108497e+01 0.035416 0.081549 6 0.107842e+01 0.032790 0.075501 7 0.106598e+01 0.027747 0.063890 0.100000e+01 0.000000 0.000000 0.276147e+08 7.441140 17.133858 0.154827e+06 5.189847 11.950064 Opt calcfc freq ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3983 5.2692 -0.0389 5.2843 -63.1932 -41.6309 -37.2866 -1.9683 2.6818 0.1638 -15.8229 5.7393 10.0836 -1.9683 2.6818 0.1638 -7.0453 10.8780 0.5789 5.4912 34.3195 -0.2573 0.5093 2.2522 -1.0107 -3.3684 -667.6717 -311.2486 -48.7930 -15.5519 39.8411 -17.4346 2.5089 23.9597 3.1449 -169.1995 -95.2692 -57.9911 1.0932 11.4623 -2.9813 0 -263.8226419 3.495E-10 6.675E-6 0.0598838 0.066253 C01 [X(C4H3N2)] -0.1761636 2.0459578 -0.0180719 -1.5305963 -0.0906925 0.1129842 -0.1122594 -0.3076982 -0.0380706 0.1014645 0.1103536 -0.4725931 1.6765118 0.8239239 -0.155871 1.2053007 0.374238 -0.1154572 -0.1693982 -0.0920443 0.2649387 -1.4560692 -0.3924618 0.0934219 -0.6430532 -0.7692255 0.0657269 0.0937288 0.0382588 -0.5873671 1.9789116 -0.5433857 -0.1681786 -0.9169787 0.0699704 0.1027836 -0.1502335 0.0518305 0.2650387 0.0581506 -0.0356964 0.0178232 -0.0307663 0.5981029 0.0999111 0.02309 0.0494506 0.3192006 0.0784359 -0.0048343 -0.029002 0.0087841 -0.2301257 -0.1146153 -0.0205607 -0.2100478 -0.2093935 -0.053902 -0.1337262 0.1167629 -0.0787994 -0.0853652 0.045918 0.0974206 0.0662352 -0.0249958 -0.1445045 0.1306686 -0.0899301 0.0744327 -0.0347927 0.0050782 -0.0744597 0.0130322 0.0325298 -1.606938 0.2462044 0.1019894 0.4933394 -0.615104 -0.0512747 0.0989482 -0.0270688 -0.5873584 102.6449938|3.7788001|60.3995809|-7.1000177|-0.3553676|33.972566 0.000000433 0.000000036 -0.000003518 0.000001788 -0.000002601 -0.000011355 0.000001986 -0.000005182 -0.000021917 0.000002779 0.000003051 0.000005676 -0.000002154 -0.000000048 0.000004567 -0.000010336 -0.000003023 0.000006550 0.000001041 0.000003310 0.000011282 0.000000000 -0.000001173 -0.000001830 0.000004462 0.000005630 0.000010546 76.0562 AuxInfo=1/0/N:5,2,4,1,3,9/E:(2,3)(5,6)/CRV:2.2,3.2,4.3,5.1,6.1/rA:9nC3C2N1C2CHHHN1/rB:s1;s2;s1;s1;s5;s5;s5;s4;/rC:-.0383,.2689,-.0327;-1.1637,-.5406,.1188;-2.131,-1.2065,.2379;1.2149,-.3364,-.125;-.1635,1.7855,.0015;-.0602,2.2155,1.0108;.6018,2.2564,-.6281;-1.1397,2.103,-.3848;2.2852,-.8259,-.2139;