Entering Gaussian System, Link 0=g03 Input=d0002.gjf Output=d0002.log Initial command: l1.exe .\gxx.inp d0002.log /scrdir=.\ Entering Link 1 = l1.exe PID= 2624. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision B.04, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003 16-Dec-2010 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # b3lyp/6-31g* pop=full gfprint freq=raman ------------------------------------------ 1/10=4,30=1,38=1121/1,3,6; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4/69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; ----------- 4-Oxazolone ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O -1.10426 -0.00002 -1.06089 C -1.10176 -0.00007 0.38065 C 0.39671 -0.00035 0.73333 N 1.10794 0.00003 -0.49913 C 0.19885 0.00003 -1.40642 H -1.61622 -0.89476 0.74093 O 0.8711 0.00027 1.84133 H 0.37908 0.00021 -2.4769 H -1.61596 0.89474 0.74099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.104256 -0.000019 -1.060886 2 6 0 -1.101764 -0.000074 0.380652 3 6 0 0.396707 -0.000350 0.733331 4 7 0 1.107937 0.000029 -0.499129 5 6 0 0.198852 0.000030 -1.406420 6 1 0 -1.616223 -0.894762 0.740926 7 8 0 0.871102 0.000265 1.841326 8 1 0 0.379078 0.000206 -2.476903 9 1 0 -1.615959 0.894742 0.740986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.441540 0.000000 3 C 2.339253 1.539415 0.000000 4 N 2.282404 2.378401 1.422956 0.000000 5 C 1.348140 2.210255 2.148879 1.284373 0.000000 6 H 2.075862 1.093130 2.202708 3.124010 2.950635 7 O 3.510679 2.454744 1.205281 2.352407 3.316590 8 H 2.050703 3.218464 3.210282 2.107801 1.085548 9 H 2.075857 1.093131 2.202743 3.123781 2.950492 6 7 8 9 6 H 0.000000 7 O 2.863344 0.000000 8 H 3.890581 4.346169 0.000000 9 H 1.789505 2.862920 3.890396 0.000000 Stoichiometry C3H3NO2 Framework group C1[X(C3H3NO2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.416925 0.580675 0.000059 2 6 0 0.097608 1.161573 -0.000016 3 6 0 -0.831131 -0.066125 -0.000383 4 7 0 0.008243 -1.215149 -0.000028 5 6 0 1.205747 -0.750822 0.000038 6 1 0 -0.023711 1.777845 -0.894679 7 8 0 -2.036326 -0.051725 0.000190 8 1 0 2.111809 -1.348708 0.000217 9 1 0 -0.023936 1.777544 0.894825 --------------------------------------------------------------------- Rotational constants (GHZ): 8.5996358 3.8737652 2.7170613 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom O1 Shell 1 S 6 bf 1 - 1 2.677599991897 1.097317306911 0.000112154899 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O1 Shell 2 SP 3 bf 2 - 5 2.677599991897 1.097317306911 0.000112154899 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O1 Shell 3 SP 1 bf 6 - 9 2.677599991897 1.097317306911 0.000112154899 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O1 Shell 4 D 1 bf 10 - 15 2.677599991897 1.097317306911 0.000112154899 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 0.184452684673 2.195054913882 -0.000030167256 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 0.184452684673 2.195054913882 -0.000030167256 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 0.184452684673 2.195054913882 -0.000030167256 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 0.184452684673 2.195054913882 -0.000030167256 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.570609644894 -0.124957897812 -0.000722886333 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -1.570609644894 -0.124957897812 -0.000722886333 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -1.570609644894 -0.124957897812 -0.000722886333 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.570609644894 -0.124957897812 -0.000722886333 0.8000000000D+00 0.1000000000D+01 Atom N4 Shell 13 S 6 bf 46 - 46 0.015577163858 -2.296298297965 -0.000052305195 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 Atom N4 Shell 14 SP 3 bf 47 - 50 0.015577163858 -2.296298297965 -0.000052305195 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 Atom N4 Shell 15 SP 1 bf 51 - 54 0.015577163858 -2.296298297965 -0.000052305195 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N4 Shell 16 D 1 bf 55 - 60 0.015577163858 -2.296298297965 -0.000052305195 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 2.278530983991 -1.418848555914 0.000071236202 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 2.278530983991 -1.418848555914 0.000071236202 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 2.278530983991 -1.418848555914 0.000071236202 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 2.278530983991 -1.418848555914 0.000071236202 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 21 S 3 bf 76 - 76 -0.044806659995 3.359640936197 -1.690698946099 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 22 S 1 bf 77 - 77 -0.044806659995 3.359640936197 -1.690698946099 0.1612777588D+00 0.1000000000D+01 Atom O7 Shell 23 S 6 bf 78 - 78 -3.848098078372 -0.097745728735 0.000359139949 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O7 Shell 24 SP 3 bf 79 - 82 -3.848098078372 -0.097745728735 0.000359139949 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O7 Shell 25 SP 1 bf 83 - 86 -3.848098078372 -0.097745728735 0.000359139949 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O7 Shell 26 D 1 bf 87 - 92 -3.848098078372 -0.097745728735 0.000359139949 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 3.990740052196 -2.548688322121 0.000410911526 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 3.990740052196 -2.548688322121 0.000410911526 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -0.045232990027 3.359072085326 1.690974716485 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 -0.045232990027 3.359072085326 1.690974716485 0.1612777588D+00 0.1000000000D+01 There are 96 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 96 basis functions, 180 primitive gaussians, 96 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 224.2716815367 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 96 RedAO= T NBF= 96 NBsUse= 96 1.00D-06 NBFU= 96 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -321.303405852 A.U. after 15 cycles Convg = 0.4875D-08 -V/T = 2.0088 S**2 = 0.0000 Range of M.O.s used for correlation: 1 96 NBasis= 96 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 96 NOA= 22 NOB= 22 NVA= 74 NVB= 74 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 30 IRICut= 30 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 30 degrees of freedom in the 1st order CPHF. 27 vectors were produced by pass 0. AX will form 27 AO Fock derivatives at one time. 27 vectors were produced by pass 1. 27 vectors were produced by pass 2. 27 vectors were produced by pass 3. 27 vectors were produced by pass 4. 24 vectors were produced by pass 5. 5 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.07D-15 Conv= 1.00D-12. Inverted reduced A of dimension 165 with in-core refinement. Isotropic polarizability for W= 0.000000 38.35 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.23094 -19.14966 -14.34733 -10.31914 -10.30997 Alpha occ. eigenvalues -- -10.27457 -1.13528 -1.05644 -0.93397 -0.77736 Alpha occ. eigenvalues -- -0.64163 -0.60433 -0.53275 -0.52633 -0.47284 Alpha occ. eigenvalues -- -0.44407 -0.41933 -0.40742 -0.40082 -0.31811 Alpha occ. eigenvalues -- -0.29490 -0.26880 Alpha virt. eigenvalues -- -0.05755 0.03818 0.08718 0.09850 0.12306 Alpha virt. eigenvalues -- 0.15650 0.19357 0.21956 0.27573 0.31733 Alpha virt. eigenvalues -- 0.38952 0.48143 0.50797 0.53210 0.55684 Alpha virt. eigenvalues -- 0.56741 0.60768 0.62554 0.66739 0.68354 Alpha virt. eigenvalues -- 0.70560 0.77374 0.79552 0.82300 0.82446 Alpha virt. eigenvalues -- 0.84460 0.88277 0.90789 0.96675 0.96824 Alpha virt. eigenvalues -- 1.03674 1.07098 1.17655 1.23795 1.25669 Alpha virt. eigenvalues -- 1.34069 1.35002 1.41475 1.44619 1.48577 Alpha virt. eigenvalues -- 1.54337 1.60561 1.70924 1.74167 1.75456 Alpha virt. eigenvalues -- 1.78196 1.82226 1.87198 1.93361 1.97274 Alpha virt. eigenvalues -- 2.05684 2.09526 2.15485 2.19326 2.23719 Alpha virt. eigenvalues -- 2.26061 2.35658 2.37750 2.54474 2.55595 Alpha virt. eigenvalues -- 2.58008 2.65719 2.70019 2.77343 2.81008 Alpha virt. eigenvalues -- 2.96245 3.03052 3.12847 3.90535 3.98146 Alpha virt. eigenvalues -- 4.01327 4.17931 4.25769 4.59312 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.23094 -19.14966 -14.34733 -10.31914 -10.30997 1 1 O 1S 0.99271 -0.00004 -0.00001 -0.00001 0.00012 2 2S 0.02576 -0.00005 -0.00007 0.00046 0.00049 3 2PX -0.00083 0.00000 0.00005 -0.00007 -0.00005 4 2PY -0.00051 -0.00003 0.00003 0.00003 0.00001 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.01324 0.00073 0.00021 -0.00157 -0.00367 7 3PX -0.00034 -0.00012 -0.00017 0.00082 0.00092 8 3PY -0.00035 0.00017 0.00003 0.00157 0.00033 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00827 -0.00009 -0.00003 0.00014 0.00039 11 4YY -0.00821 -0.00006 -0.00006 -0.00056 0.00030 12 4ZZ -0.00817 0.00000 -0.00008 0.00051 0.00025 13 4XY 0.00000 -0.00004 -0.00006 -0.00018 0.00003 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00002 0.00000 0.00000 -0.00009 0.00282 17 2S 0.00023 0.00002 0.00004 -0.00024 -0.00003 18 2PX 0.00035 -0.00001 -0.00001 0.00018 0.00018 19 2PY -0.00010 0.00007 0.00006 -0.00001 0.00002 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00239 -0.00135 -0.00037 0.00074 0.00604 22 3PX -0.00100 -0.00037 -0.00001 -0.00043 -0.00044 23 3PY 0.00055 0.00057 0.00017 -0.00064 -0.00265 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00035 0.00002 -0.00005 0.00006 -0.00029 26 4YY 0.00008 0.00000 -0.00006 0.00009 -0.00029 27 4ZZ 0.00002 -0.00001 -0.00003 -0.00005 -0.00008 28 4XY -0.00009 0.00002 -0.00001 -0.00011 -0.00024 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S -0.00003 -0.00006 0.00001 -0.00025 0.99299 32 2S 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0.00128 0.00000 0.00000 0.00000 86 3PZ -0.00013 -0.00105 0.00000 0.00000 0.00000 87 4XX 0.00000 -0.00001 -0.00035 -0.00615 0.00000 88 4YY 0.00000 0.00000 -0.00039 -0.00617 0.00000 89 4ZZ 0.00000 0.00000 -0.00047 -0.00350 0.00000 90 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 91 4XZ 0.00000 -0.00002 0.00000 0.00000 0.00000 92 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S -0.00001 -0.00010 0.00000 0.00000 0.00000 95 9 H 1S -0.00045 -0.00620 0.00000 0.00000 0.00000 96 2S -0.00620 -0.01602 0.00000 0.00005 0.00001 81 82 83 84 85 81 2PY 0.81652 82 2PZ 0.00000 0.56845 83 3S 0.00000 0.00000 0.75670 84 3PX 0.00000 0.00000 0.00000 0.17269 85 3PY 0.27221 0.00000 0.00000 0.00000 0.36309 86 3PZ 0.00000 0.18293 0.00000 0.00000 0.00000 87 4XX 0.00000 0.00000 -0.01751 0.00000 0.00000 88 4YY 0.00000 0.00000 -0.00877 0.00000 0.00000 89 4ZZ 0.00000 0.00000 -0.00438 0.00000 0.00000 90 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 91 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 0.00001 -0.00007 -0.00003 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 96 2S 0.00017 -0.00016 0.00045 0.00012 0.00128 86 87 88 89 90 86 3PZ 0.23614 87 4XX 0.00000 0.00333 88 4YY 0.00000 -0.00006 0.00063 89 4ZZ 0.00000 -0.00009 0.00016 0.00040 90 4XY 0.00000 0.00000 0.00000 0.00000 0.00183 91 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 H 1S -0.00013 0.00000 0.00000 0.00000 0.00000 96 2S -0.00105 -0.00001 0.00000 0.00000 0.00000 91 92 93 94 95 91 4XZ 0.00226 92 4YZ 0.00000 0.00000 93 8 H 1S 0.00000 0.00000 0.21621 94 2S 0.00000 0.00000 0.09362 0.10924 95 9 H 1S 0.00000 0.00000 0.00000 -0.00001 0.21321 96 2S -0.00002 0.00000 0.00000 -0.00010 0.09211 96 96 2S 0.10615 Gross orbital populations: 1 1 1 O 1S 1.99239 2 2S 0.91125 3 2PX 0.95847 4 2PY 0.87275 5 2PZ 1.07564 6 3S 0.97470 7 3PX 0.53451 8 3PY 0.41072 9 3PZ 0.66727 10 4XX 0.00409 11 4YY 0.00988 12 4ZZ -0.01203 13 4XY 0.00801 14 4XZ 0.00344 15 4YZ 0.00570 16 2 C 1S 1.99204 17 2S 0.69553 18 2PX 0.56668 19 2PY 0.73544 20 2PZ 0.76658 21 3S 0.55755 22 3PX 0.15191 23 3PY 0.26907 24 3PZ 0.36318 25 4XX 0.00004 26 4YY 0.00212 27 4ZZ 0.00920 28 4XY 0.01539 29 4XZ 0.00804 30 4YZ 0.01212 31 3 C 1S 1.99224 32 2S 0.72994 33 2PX 0.75797 34 2PY 0.68818 35 2PZ 0.50407 36 3S 0.32027 37 3PX 0.02658 38 3PY 0.12343 39 3PZ 0.29177 40 4XX 0.01955 41 4YY -0.00530 42 4ZZ -0.02931 43 4XY 0.05055 44 4XZ 0.02026 45 4YZ 0.00521 46 4 N 1S 1.99232 47 2S 0.81441 48 2PX 0.79065 49 2PY 0.91433 50 2PZ 0.70502 51 3S 1.00086 52 3PX 0.23044 53 3PY 0.48240 54 3PZ 0.49440 55 4XX -0.00236 56 4YY -0.01434 57 4ZZ -0.01732 58 4XY 0.01488 59 4XZ 0.00566 60 4YZ 0.00663 61 5 C 1S 1.99178 62 2S 0.74142 63 2PX 0.80771 64 2PY 0.65368 65 2PZ 0.51584 66 3S 0.37440 67 3PX 0.12138 68 3PY 0.10611 69 3PZ 0.32227 70 4XX 0.01940 71 4YY 0.01399 72 4ZZ -0.02822 73 4XY 0.03147 74 4XZ 0.01052 75 4YZ 0.01365 76 6 H 1S 0.52358 77 2S 0.26915 78 7 O 1S 1.99242 79 2S 0.90844 80 2PX 0.92786 81 2PY 1.12527 82 2PZ 0.81594 83 3S 1.04310 84 3PX 0.43515 85 3PY 0.66347 86 3PZ 0.52987 87 4XX 0.00005 88 4YY -0.01519 89 4ZZ -0.00901 90 4XY 0.00723 91 4XZ 0.01115 92 4YZ 0.00003 93 8 H 1S 0.52878 94 2S 0.27957 95 9 H 1S 0.52357 96 2S 0.26911 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.110196 0.217880 -0.043245 -0.052508 0.288834 -0.029298 2 C 0.217880 5.225357 0.278206 -0.156843 -0.063290 0.359889 3 C -0.043245 0.278206 4.432768 0.316360 -0.049459 -0.018944 4 N -0.052508 -0.156843 0.316360 6.922330 0.491502 0.003587 5 C 0.288834 -0.063290 -0.049459 0.491502 4.641842 0.002102 6 H -0.029298 0.359889 -0.018944 0.003587 0.002102 0.503654 7 O 0.001483 -0.079701 0.594171 -0.065850 0.002348 0.000713 8 H -0.047236 0.003442 0.004516 -0.044186 0.379430 -0.000113 9 H -0.029305 0.359950 -0.018960 0.003584 0.002099 -0.028866 7 8 9 1 O 0.001483 -0.047236 -0.029305 2 C -0.079701 0.003442 0.359950 3 C 0.594171 0.004516 -0.018960 4 N -0.065850 -0.044186 0.003584 5 C 0.002348 0.379430 0.002099 6 H 0.000713 -0.000113 -0.028866 7 O 7.981985 -0.000090 0.000704 8 H -0.000090 0.512694 -0.000113 9 H 0.000704 -0.000113 0.503589 Mulliken atomic charges: 1 1 O -0.416800 2 C -0.144890 3 C 0.504588 4 N -0.417976 5 C 0.304592 6 H 0.207275 7 O -0.435763 8 H 0.191656 9 H 0.207317 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.416800 2 C 0.269702 3 C 0.504588 4 N -0.417976 5 C 0.496248 6 H 0.000000 7 O -0.435763 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.638256 2 C 0.188723 3 C 0.945894 4 N -0.756149 5 C 0.797714 6 H 0.035440 7 O -0.668557 8 H 0.059737 9 H 0.035454 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.638256 2 C 0.259616 3 C 0.945894 4 N -0.756149 5 C 0.857452 6 H 0.000000 7 O -0.668557 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 436.8389 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2026 Y= 1.8460 Z= -0.0006 Tot= 3.6965 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.2183 YY= -32.9751 ZZ= -31.6294 XY= -4.3476 XZ= 0.0014 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.9440 YY= 1.2991 ZZ= 2.6449 XY= -4.3476 XZ= 0.0014 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 17.4954 YYY= 12.1645 ZZZ= 0.0014 XYY= 2.8683 XXY= -7.2309 XXZ= -0.0008 XZZ= -1.0080 YZZ= 2.7077 YYZ= 0.0012 XYZ= -0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -328.8154 YYYY= -182.3341 ZZZZ= -32.9441 XXXY= -13.5735 XXXZ= 0.0031 YYYX= -4.0591 YYYZ= -0.0012 ZZZX= -0.0012 ZZZY= 0.0009 XXYY= -76.5612 XXZZ= -56.1247 YYZZ= -32.9887 XXYZ= -0.0009 YYXZ= 0.0004 ZZXY= 0.5781 N-N= 2.242716815367D+02 E-N=-1.199836880065D+03 KE= 3.185046886418D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.23094 29.02640 2 (A)--O -19.14966 29.02578 3 (A)--O -14.34733 21.96009 4 (A)--O -10.31914 15.88202 5 (A)--O -10.30997 15.88632 6 (A)--O -10.27457 15.88476 7 (A)--O -1.13528 2.37736 8 (A)--O -1.05644 2.68385 9 (A)--O -0.93397 2.24797 10 (A)--O -0.77736 1.72757 11 (A)--O -0.64163 1.59065 12 (A)--O -0.60433 1.99691 13 (A)--O -0.53275 1.68944 14 (A)--O -0.52633 1.23268 15 (A)--O -0.47284 1.85654 16 (A)--O -0.44407 2.09671 17 (A)--O -0.41933 2.32024 18 (A)--O -0.40742 1.33824 19 (A)--O -0.40082 1.89118 20 (A)--O -0.31811 2.12604 21 (A)--O -0.29490 2.12151 22 (A)--O -0.26880 2.29008 23 (A)--V -0.05755 1.87119 24 (A)--V 0.03818 1.99893 25 (A)--V 0.08718 1.61044 26 (A)--V 0.09850 1.26091 27 (A)--V 0.12306 1.47439 28 (A)--V 0.15650 1.19029 29 (A)--V 0.19357 2.42502 30 (A)--V 0.21956 2.29995 31 (A)--V 0.27573 1.97867 32 (A)--V 0.31733 1.74210 33 (A)--V 0.38952 2.35855 34 (A)--V 0.48143 1.99030 35 (A)--V 0.50797 2.34719 36 (A)--V 0.53210 2.20272 37 (A)--V 0.55684 2.67825 38 (A)--V 0.56741 1.99680 39 (A)--V 0.60768 2.00504 40 (A)--V 0.62554 3.14058 41 (A)--V 0.66739 3.13816 42 (A)--V 0.68354 2.15857 43 (A)--V 0.70560 2.29469 44 (A)--V 0.77374 2.40356 45 (A)--V 0.79552 2.70872 46 (A)--V 0.82300 2.47675 47 (A)--V 0.82446 2.59424 48 (A)--V 0.84460 2.19245 49 (A)--V 0.88277 2.64626 50 (A)--V 0.90789 2.64720 51 (A)--V 0.96675 3.37545 52 (A)--V 0.96824 2.62275 53 (A)--V 1.03674 3.25403 54 (A)--V 1.07098 3.00272 55 (A)--V 1.17655 2.73930 56 (A)--V 1.23795 2.88819 57 (A)--V 1.25669 2.59573 58 (A)--V 1.34069 2.48370 59 (A)--V 1.35002 2.51295 60 (A)--V 1.41475 2.51538 61 (A)--V 1.44619 2.70671 62 (A)--V 1.48577 2.75512 63 (A)--V 1.54337 3.17986 64 (A)--V 1.60561 2.77355 65 (A)--V 1.70924 3.28734 66 (A)--V 1.74167 2.85366 67 (A)--V 1.75456 3.26113 68 (A)--V 1.78196 3.03229 69 (A)--V 1.82226 3.02430 70 (A)--V 1.87198 3.12971 71 (A)--V 1.93361 3.39715 72 (A)--V 1.97274 3.59517 73 (A)--V 2.05684 4.11996 74 (A)--V 2.09526 3.43191 75 (A)--V 2.15485 3.95320 76 (A)--V 2.19326 3.48219 77 (A)--V 2.23719 3.48138 78 (A)--V 2.26061 3.92279 79 (A)--V 2.35658 3.92933 80 (A)--V 2.37750 3.69278 81 (A)--V 2.54474 4.38988 82 (A)--V 2.55595 3.85140 83 (A)--V 2.58008 4.43454 84 (A)--V 2.65719 3.94824 85 (A)--V 2.70019 4.66109 86 (A)--V 2.77343 4.48872 87 (A)--V 2.81008 4.75799 88 (A)--V 2.96245 5.01685 89 (A)--V 3.03052 5.00691 90 (A)--V 3.12847 4.87006 91 (A)--V 3.90535 10.52120 92 (A)--V 3.98146 10.40050 93 (A)--V 4.01327 10.35929 94 (A)--V 4.17931 10.06587 95 (A)--V 4.25769 10.55841 96 (A)--V 4.59312 11.19649 Total kinetic energy from orbitals= 3.185046886418D+02 Exact polarizability: 51.371 -2.160 40.338 -0.001 -0.001 23.332 Approx polarizability: 93.372 2.400 60.159 -0.006 -0.001 34.146 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000109063 -0.000007278 -0.000462107 2 6 -0.000049941 -0.000052735 0.000492340 3 6 0.000186923 0.000154354 -0.000085394 4 7 -0.000186450 -0.000054747 0.000042100 5 6 0.000166619 0.000013194 0.000191931 6 1 0.000032656 0.000022570 -0.000070424 7 8 -0.000042926 -0.000055685 -0.000034902 8 1 -0.000050395 0.000000823 -0.000010353 9 1 0.000052576 -0.000020497 -0.000063190 ------------------------------------------------------------------- Cartesian Forces: Max 0.000492340 RMS 0.000157062 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 O -0.000109( 1) -0.000007( 10) -0.000462( 19) 2 C -0.000050( 2) -0.000053( 11) 0.000492( 20) 3 C 0.000187( 3) 0.000154( 12) -0.000085( 21) 4 N -0.000186( 4) -0.000055( 13) 0.000042( 22) 5 C 0.000167( 5) 0.000013( 14) 0.000192( 23) 6 H 0.000033( 6) 0.000023( 15) -0.000070( 24) 7 O -0.000043( 7) -0.000056( 16) -0.000035( 25) 8 H -0.000050( 8) 0.000001( 17) -0.000010( 26) 9 H 0.000053( 9) -0.000020( 18) -0.000063( 27) ------------------------------------------------------------------------ Internal Forces: Max 0.000492340 RMS 0.000157062 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 D2Numr ... symmetry will be used. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 96 basis functions, 180 primitive gaussians, 96 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 224.2716815367 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 96 RedAO= T NBF= 96 NBsUse= 96 1.00D-06 NBFU= 96 The nuclear repulsion energy is now 224.2716815367 hartrees. Initial guess read from the read-write file: 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. SCF Done: E(RB+HF-LYP) = -321.301116560 A.U. after 11 cycles Convg = 0.2238D-08 -V/T = 2.0088 S**2 = 0.0000 Range of M.O.s used for correlation: 1 96 NBasis= 96 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 96 NOA= 22 NOB= 22 NVA= 74 NVB= 74 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.29D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 38.38 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.23236 -19.14801 -14.34812 -10.32056 -10.30869 Alpha occ. eigenvalues -- -10.27469 -1.13662 -1.05460 -0.93457 -0.77801 Alpha occ. eigenvalues -- -0.64259 -0.60494 -0.53364 -0.52689 -0.47296 Alpha occ. eigenvalues -- -0.44420 -0.41881 -0.40783 -0.40012 -0.31828 Alpha occ. eigenvalues -- -0.29503 -0.26729 Alpha virt. eigenvalues -- -0.05780 0.03816 0.08588 0.09768 0.11916 Alpha virt. eigenvalues -- 0.15686 0.19209 0.21939 0.27575 0.31735 Alpha virt. eigenvalues -- 0.38911 0.48020 0.50812 0.53129 0.55545 Alpha virt. eigenvalues -- 0.56740 0.60729 0.62581 0.66836 0.68340 Alpha virt. eigenvalues -- 0.70460 0.77373 0.79544 0.82074 0.82429 Alpha virt. eigenvalues -- 0.84643 0.88362 0.90730 0.96552 0.96574 Alpha virt. eigenvalues -- 1.03921 1.07381 1.17682 1.23638 1.25590 Alpha virt. eigenvalues -- 1.34061 1.34963 1.41425 1.44531 1.48503 Alpha virt. eigenvalues -- 1.54196 1.60512 1.70982 1.74354 1.75548 Alpha virt. eigenvalues -- 1.78340 1.82319 1.87275 1.93331 1.97244 Alpha virt. eigenvalues -- 2.05668 2.09505 2.15455 2.19257 2.23734 Alpha virt. eigenvalues -- 2.25972 2.35707 2.37654 2.54447 2.55491 Alpha virt. eigenvalues -- 2.57892 2.65883 2.70014 2.77275 2.80947 Alpha virt. eigenvalues -- 2.96422 3.03067 3.12905 3.90409 3.98128 Alpha virt. eigenvalues -- 4.01372 4.17801 4.25817 4.59428 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.120535 0.216063 -0.042903 -0.052706 0.286711 -0.029434 2 C 0.216063 5.230455 0.277346 -0.158040 -0.063936 0.360186 3 C -0.042903 0.277346 4.433127 0.313351 -0.049295 -0.018769 4 N -0.052706 -0.158040 0.313351 6.920834 0.493367 0.003613 5 C 0.286711 -0.063936 -0.049295 0.493367 4.645317 0.002132 6 H -0.029434 0.360186 -0.018769 0.003613 0.002132 0.502439 7 O 0.001470 -0.079265 0.595458 -0.065549 0.002373 0.000660 8 H -0.048474 0.003379 0.004569 -0.044553 0.378732 -0.000115 9 H -0.029441 0.360247 -0.018785 0.003610 0.002128 -0.028714 7 8 9 1 O 0.001470 -0.048474 -0.029441 2 C -0.079265 0.003379 0.360247 3 C 0.595458 0.004569 -0.018785 4 N -0.065549 -0.044553 0.003610 5 C 0.002373 0.378732 0.002128 6 H 0.000660 -0.000115 -0.028714 7 O 7.969583 -0.000091 0.000651 8 H -0.000091 0.523617 -0.000114 9 H 0.000651 -0.000114 0.502373 Mulliken atomic charges: 1 1 O -0.421820 2 C -0.146434 3 C 0.505901 4 N -0.413926 5 C 0.302471 6 H 0.208002 7 O -0.425290 8 H 0.183051 9 H 0.208045 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.421820 2 C 0.269613 3 C 0.505901 4 N -0.413926 5 C 0.485522 6 H 0.000000 7 O -0.425290 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.645776 2 C 0.190387 3 C 0.939901 4 N -0.749406 5 C 0.793622 6 H 0.035550 7 O -0.651628 8 H 0.051787 9 H 0.035564 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.645776 2 C 0.261500 3 C 0.939901 4 N -0.749406 5 C 0.845409 6 H 0.000000 7 O -0.651628 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 436.8528 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.9556 Y= 1.8563 Z= -0.0006 Tot= 3.4902 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.1990 YY= -33.0094 ZZ= -31.6331 XY= -4.2837 XZ= 0.0014 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.9185 YY= 1.2711 ZZ= 2.6474 XY= -4.2837 XZ= 0.0014 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 16.2268 YYY= 12.2207 ZZZ= 0.0014 XYY= 2.5901 XXY= -7.0921 XXZ= -0.0008 XZZ= -1.1198 YZZ= 2.7195 YYZ= 0.0012 XYZ= -0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -328.5120 YYYY= -182.4531 ZZZZ= -32.9510 XXXY= -13.1339 XXXZ= 0.0030 YYYX= -3.8659 YYYZ= -0.0011 ZZZX= -0.0012 ZZZY= 0.0009 XXYY= -76.8565 XXZZ= -56.1272 YYZZ= -32.9947 XXYZ= -0.0009 YYXZ= 0.0004 ZZXY= 0.6114 N-N= 2.242716815367D+02 E-N=-1.199827595875D+03 KE= 3.185051793404D+02 Exact polarizability: 51.479 -2.159 40.314 -0.001 -0.001 23.333 Approx polarizability: 93.764 2.540 60.053 -0.006 -0.001 34.154 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001712577 0.000615157 -0.000007236 2 6 -0.000930425 0.000711907 -0.000052501 3 6 -0.003125967 0.000643582 0.000154309 4 7 0.002381533 -0.000538592 -0.000054357 5 6 -0.002243578 -0.001083058 0.000013089 6 1 -0.000064687 -0.000094497 0.000036140 7 8 0.002331059 -0.000107331 -0.000056252 8 1 0.000018782 -0.000037456 0.000000929 9 1 -0.000079295 -0.000109713 -0.000034121 ------------------------------------------------------------------- Cartesian Forces: Max 0.003125967 RMS 0.001098013 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of -0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 96 basis functions, 180 primitive gaussians, 96 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 224.2716815367 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 96 RedAO= T NBF= 96 NBsUse= 96 1.00D-06 NBFU= 96 The nuclear repulsion energy is now 224.2716815367 hartrees. Initial guess read from the read-write file: 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. SCF Done: E(RB+HF-LYP) = -321.305878594 A.U. after 11 cycles Convg = 0.2169D-08 -V/T = 2.0088 S**2 = 0.0000 Range of M.O.s used for correlation: 1 96 NBasis= 96 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 96 NOA= 22 NOB= 22 NVA= 74 NVB= 74 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.11D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 38.32 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.22955 -19.15133 -14.34658 -10.31774 -10.31125 Alpha occ. eigenvalues -- -10.27445 -1.13396 -1.05830 -0.93339 -0.77673 Alpha occ. eigenvalues -- -0.64071 -0.60374 -0.53190 -0.52579 -0.47291 Alpha occ. eigenvalues -- -0.44393 -0.41967 -0.40734 -0.40122 -0.31798 Alpha occ. eigenvalues -- -0.29475 -0.27029 Alpha virt. eigenvalues -- -0.05734 0.03823 0.08820 0.09913 0.12736 Alpha virt. eigenvalues -- 0.15614 0.19503 0.21970 0.27561 0.31735 Alpha virt. eigenvalues -- 0.38997 0.48257 0.50780 0.53287 0.55820 Alpha virt. eigenvalues -- 0.56747 0.60804 0.62524 0.66642 0.68368 Alpha virt. eigenvalues -- 0.70665 0.77352 0.79560 0.82462 0.82489 Alpha virt. eigenvalues -- 0.84324 0.88198 0.90849 0.96787 0.97078 Alpha virt. eigenvalues -- 1.03437 1.06816 1.17629 1.23934 1.25765 Alpha virt. eigenvalues -- 1.34072 1.35041 1.41524 1.44706 1.48653 Alpha virt. eigenvalues -- 1.54478 1.60608 1.70861 1.73977 1.75356 Alpha virt. eigenvalues -- 1.78060 1.82133 1.87122 1.93389 1.97307 Alpha virt. eigenvalues -- 2.05699 2.09545 2.15517 2.19393 2.23703 Alpha virt. eigenvalues -- 2.26150 2.35609 2.37846 2.54497 2.55699 Alpha virt. eigenvalues -- 2.58126 2.65555 2.70023 2.77408 2.81069 Alpha virt. eigenvalues -- 2.96058 3.03048 3.12789 3.90656 3.98154 Alpha virt. eigenvalues -- 4.01289 4.18062 4.25722 4.59195 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.099922 0.219647 -0.043580 -0.052309 0.290937 -0.029162 2 C 0.219647 5.220367 0.279033 -0.155660 -0.062649 0.359589 3 C -0.043580 0.279033 4.432666 0.319369 -0.049634 -0.019124 4 N -0.052309 -0.155660 0.319369 6.923821 0.489562 0.003561 5 C 0.290937 -0.062649 -0.049634 0.489562 4.638601 0.002073 6 H -0.029162 0.359589 -0.019124 0.003561 0.002073 0.504879 7 O 0.001496 -0.080123 0.592737 -0.066149 0.002322 0.000765 8 H -0.046029 0.003501 0.004459 -0.043814 0.379968 -0.000111 9 H -0.029168 0.359650 -0.019140 0.003558 0.002070 -0.029022 7 8 9 1 O 0.001496 -0.046029 -0.029168 2 C -0.080123 0.003501 0.359650 3 C 0.592737 0.004459 -0.019140 4 N -0.066149 -0.043814 0.003558 5 C 0.002322 0.379968 0.002070 6 H 0.000765 -0.000111 -0.029022 7 O 7.994497 -0.000089 0.000756 8 H -0.000089 0.502070 -0.000111 9 H 0.000756 -0.000111 0.504816 Mulliken atomic charges: 1 1 O -0.411754 2 C -0.143355 3 C 0.503214 4 N -0.421939 5 C 0.306749 6 H 0.206551 7 O -0.446212 8 H 0.200156 9 H 0.206591 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.411754 2 C 0.269787 3 C 0.503214 4 N -0.421939 5 C 0.506905 6 H 0.000000 7 O -0.446212 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.630696 2 C 0.186951 3 C 0.951700 4 N -0.762706 5 C 0.801781 6 H 0.035390 7 O -0.685416 8 H 0.067593 9 H 0.035402 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.630696 2 C 0.257743 3 C 0.951700 4 N -0.762706 5 C 0.869374 6 H 0.000000 7 O -0.685416 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 436.8265 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.4491 Y= 1.8356 Z= -0.0006 Tot= 3.9072 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.2392 YY= -32.9409 ZZ= -31.6259 XY= -4.4106 XZ= 0.0015 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.9705 YY= 1.3277 ZZ= 2.6428 XY= -4.4106 XZ= 0.0015 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.7592 YYY= 12.1083 ZZZ= 0.0014 XYY= 3.1449 XXY= -7.3669 XXZ= -0.0008 XZZ= -0.8966 YZZ= 2.6959 YYZ= 0.0012 XYZ= -0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -329.1371 YYYY= -182.2169 ZZZZ= -32.9379 XXXY= -14.0054 XXXZ= 0.0033 YYYX= -4.2487 YYYZ= -0.0012 ZZZX= -0.0011 ZZZY= 0.0009 XXYY= -76.2710 XXZZ= -56.1236 YYZZ= -32.9829 XXYZ= -0.0009 YYXZ= 0.0004 ZZXY= 0.5454 N-N= 2.242716815367D+02 E-N=-1.199845953962D+03 KE= 3.185041721837D+02 Exact polarizability: 51.267 -2.164 40.362 -0.001 -0.001 23.327 Approx polarizability: 92.991 2.254 60.268 -0.005 -0.001 34.139 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000754600 -0.000788650 -0.000007293 2 6 0.000062172 -0.000220216 -0.000052973 3 6 0.003166822 -0.001057782 0.000154350 4 7 -0.002338401 0.000914715 -0.000055113 5 6 0.001775427 0.000944583 0.000013269 6 1 0.000166814 -0.000021835 0.000007026 7 8 -0.002299053 0.000155545 -0.000055092 8 1 0.000068745 0.000110835 0.000000728 9 1 0.000152074 -0.000037194 -0.000004904 ------------------------------------------------------------------- Cartesian Forces: Max 0.003166822 RMS 0.001021134 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 2. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 96 basis functions, 180 primitive gaussians, 96 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 224.2716815367 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 96 RedAO= T NBF= 96 NBsUse= 96 1.00D-06 NBFU= 96 The nuclear repulsion energy is now 224.2716815367 hartrees. Initial guess read from the read-write file: 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. SCF Done: E(RB+HF-LYP) = -321.302105462 A.U. after 10 cycles Convg = 0.5039D-08 -V/T = 2.0088 S**2 = 0.0000 Range of M.O.s used for correlation: 1 96 NBasis= 96 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 96 NOA= 22 NOB= 22 NVA= 74 NVB= 74 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.10D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 38.37 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.23138 -19.14978 -14.34615 -10.31787 -10.31013 Alpha occ. eigenvalues -- -10.27695 -1.13570 -1.05652 -0.93314 -0.77853 Alpha occ. eigenvalues -- -0.64142 -0.60473 -0.53261 -0.52786 -0.47370 Alpha occ. eigenvalues -- -0.44372 -0.42009 -0.40812 -0.40108 -0.31652 Alpha occ. eigenvalues -- -0.29460 -0.26875 Alpha virt. eigenvalues -- -0.05723 0.03858 0.08506 0.09554 0.12535 Alpha virt. eigenvalues -- 0.15225 0.19441 0.21822 0.27638 0.31776 Alpha virt. eigenvalues -- 0.38976 0.48209 0.50507 0.53000 0.55728 Alpha virt. eigenvalues -- 0.56795 0.60826 0.62643 0.66765 0.68269 Alpha virt. eigenvalues -- 0.70636 0.77553 0.79350 0.82454 0.82505 Alpha virt. eigenvalues -- 0.84583 0.87967 0.90918 0.96590 0.96662 Alpha virt. eigenvalues -- 1.03673 1.07087 1.17748 1.23699 1.25610 Alpha virt. eigenvalues -- 1.34096 1.34945 1.41558 1.44703 1.48606 Alpha virt. eigenvalues -- 1.54345 1.60518 1.70981 1.74125 1.75345 Alpha virt. eigenvalues -- 1.78215 1.82197 1.87170 1.93319 1.97235 Alpha virt. eigenvalues -- 2.05576 2.09405 2.15526 2.19286 2.23712 Alpha virt. eigenvalues -- 2.26080 2.35641 2.37714 2.54522 2.55666 Alpha virt. eigenvalues -- 2.57964 2.65705 2.70088 2.77291 2.81002 Alpha virt. eigenvalues -- 2.96250 3.03090 3.12871 3.90518 3.98265 Alpha virt. eigenvalues -- 4.01294 4.18051 4.25585 4.59266 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.115663 0.220389 -0.044687 -0.051694 0.284865 -0.029599 2 C 0.220389 5.230785 0.272873 -0.155977 -0.065219 0.358698 3 C -0.044687 0.272873 4.434743 0.317667 -0.047484 -0.018499 4 N -0.051694 -0.155977 0.317667 6.911238 0.491520 0.003555 5 C 0.284865 -0.065219 -0.047484 0.491520 4.645997 0.002195 6 H -0.029599 0.358698 -0.018499 0.003555 0.002195 0.512104 7 O 0.001467 -0.080203 0.593895 -0.066204 0.002420 0.000768 8 H -0.047108 0.003405 0.004549 -0.043222 0.379636 -0.000110 9 H -0.029605 0.358761 -0.018516 0.003552 0.002192 -0.030247 7 8 9 1 O 0.001467 -0.047108 -0.029605 2 C -0.080203 0.003405 0.358761 3 C 0.593895 0.004549 -0.018516 4 N -0.066204 -0.043222 0.003552 5 C 0.002420 0.379636 0.002192 6 H 0.000768 -0.000110 -0.030247 7 O 7.982585 -0.000089 0.000759 8 H -0.000089 0.505664 -0.000109 9 H 0.000759 -0.000109 0.512035 Mulliken atomic charges: 1 1 O -0.419691 2 C -0.143511 3 C 0.505460 4 N -0.410436 5 C 0.303878 6 H 0.201134 7 O -0.435396 8 H 0.197384 9 H 0.201178 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.419691 2 C 0.258801 3 C 0.505460 4 N -0.410436 5 C 0.501262 6 H 0.000000 7 O -0.435396 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.640496 2 C 0.191141 3 C 0.946574 4 N -0.748257 5 C 0.796479 6 H 0.028924 7 O -0.668351 8 H 0.065048 9 H 0.028939 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.640496 2 C 0.249004 3 C 0.946574 4 N -0.748257 5 C 0.861527 6 H 0.000000 7 O -0.668351 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 436.8564 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2131 Y= 1.6522 Z= -0.0006 Tot= 3.6130 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.1722 YY= -33.0176 ZZ= -31.6565 XY= -4.4030 XZ= 0.0014 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8901 YY= 1.2645 ZZ= 2.6256 XY= -4.4030 XZ= 0.0014 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 17.6010 YYY= 11.3773 ZZZ= 0.0014 XYY= 2.9363 XXY= -7.5115 XXZ= -0.0008 XZZ= -1.0009 YZZ= 2.5608 YYZ= 0.0013 XYZ= -0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -328.3875 YYYY= -182.7231 ZZZZ= -33.0395 XXXY= -13.8462 XXXZ= 0.0032 YYYX= -4.2799 YYYZ= -0.0011 ZZZX= -0.0012 ZZZY= 0.0009 XXYY= -76.4113 XXZZ= -56.1154 YYZZ= -33.1459 XXYZ= -0.0009 YYXZ= 0.0004 ZZXY= 0.5587 N-N= 2.242716815367D+02 E-N=-1.199829434776D+03 KE= 3.185065420484D+02 Exact polarizability: 51.375 -2.184 40.359 -0.001 -0.001 23.388 Approx polarizability: 93.486 2.250 60.117 -0.006 -0.001 34.219 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000279262 0.001888521 -0.000007284 2 6 0.000345477 0.000248337 -0.000052216 3 6 -0.000089198 -0.001919642 0.000154198 4 7 0.000107779 0.001528184 -0.000054918 5 6 -0.000671111 -0.002247303 0.000013153 6 1 0.000000999 -0.000134209 -0.000092790 7 8 0.000095741 0.000852959 -0.000055633 8 1 -0.000055296 -0.000067255 0.000000830 9 1 -0.000013653 -0.000149593 0.000094659 ------------------------------------------------------------------- Cartesian Forces: Max 0.002247303 RMS 0.000774633 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 -0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 96 basis functions, 180 primitive gaussians, 96 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 224.2716815367 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 96 RedAO= T NBF= 96 NBsUse= 96 1.00D-06 NBFU= 96 The nuclear repulsion energy is now 224.2716815367 hartrees. Initial guess read from the read-write file: 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. SCF Done: E(RB+HF-LYP) = -321.304850289 A.U. after 10 cycles Convg = 0.5912D-08 -V/T = 2.0088 S**2 = 0.0000 Range of M.O.s used for correlation: 1 96 NBasis= 96 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 96 NOA= 22 NOB= 22 NVA= 74 NVB= 74 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.98D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 38.32 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.23054 -19.14954 -14.34853 -10.32042 -10.30983 Alpha occ. eigenvalues -- -10.27220 -1.13488 -1.05637 -0.93482 -0.77623 Alpha occ. eigenvalues -- -0.64186 -0.60395 -0.53295 -0.52485 -0.47195 Alpha occ. eigenvalues -- -0.44442 -0.41856 -0.40675 -0.40053 -0.31973 Alpha occ. eigenvalues -- -0.29518 -0.26884 Alpha virt. eigenvalues -- -0.05790 0.03776 0.08855 0.10157 0.12131 Alpha virt. eigenvalues -- 0.16077 0.19273 0.22085 0.27507 0.31688 Alpha virt. eigenvalues -- 0.38927 0.48072 0.51085 0.53412 0.55642 Alpha virt. eigenvalues -- 0.56688 0.60702 0.62470 0.66715 0.68437 Alpha virt. eigenvalues -- 0.70486 0.77188 0.79701 0.82082 0.82493 Alpha virt. eigenvalues -- 0.84347 0.88597 0.90659 0.96759 0.96986 Alpha virt. eigenvalues -- 1.03675 1.07110 1.17562 1.23890 1.25728 Alpha virt. eigenvalues -- 1.34040 1.35057 1.41392 1.44534 1.48548 Alpha virt. eigenvalues -- 1.54327 1.60603 1.70866 1.74208 1.75566 Alpha virt. eigenvalues -- 1.78176 1.82256 1.87225 1.93402 1.97312 Alpha virt. eigenvalues -- 2.05791 2.09644 2.15444 2.19363 2.23724 Alpha virt. eigenvalues -- 2.26041 2.35675 2.37787 2.54422 2.55525 Alpha virt. eigenvalues -- 2.58053 2.65732 2.69949 2.77395 2.81012 Alpha virt. eigenvalues -- 2.96239 3.03014 3.12823 3.90547 3.98028 Alpha virt. eigenvalues -- 4.01360 4.17810 4.25953 4.59357 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.104751 0.215342 -0.041814 -0.053318 0.292741 -0.028998 2 C 0.215342 5.220485 0.283222 -0.157640 -0.061403 0.360970 3 C -0.041814 0.283222 4.431216 0.314845 -0.051349 -0.019370 4 N -0.053318 -0.157640 0.314845 6.933739 0.491336 0.003619 5 C 0.292741 -0.061403 -0.051349 0.491336 4.637899 0.002012 6 H -0.028998 0.360970 -0.019370 0.003619 0.002012 0.495353 7 O 0.001499 -0.079222 0.594439 -0.065505 0.002279 0.000660 8 H -0.047359 0.003477 0.004485 -0.045182 0.379161 -0.000116 9 H -0.029005 0.361029 -0.019385 0.003616 0.002009 -0.027515 7 8 9 1 O 0.001499 -0.047359 -0.029005 2 C -0.079222 0.003477 0.361029 3 C 0.594439 0.004485 -0.019385 4 N -0.065505 -0.045182 0.003616 5 C 0.002279 0.379161 0.002009 6 H 0.000660 -0.000116 -0.027515 7 O 7.981413 -0.000091 0.000651 8 H -0.000091 0.519851 -0.000116 9 H 0.000651 -0.000116 0.495292 Mulliken atomic charges: 1 1 O -0.413837 2 C -0.146260 3 C 0.503712 4 N -0.425509 5 C 0.305316 6 H 0.213386 7 O -0.436123 8 H 0.185890 9 H 0.213425 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.413837 2 C 0.280551 3 C 0.503712 4 N -0.425509 5 C 0.491206 6 H 0.000000 7 O -0.436123 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.635903 2 C 0.186125 3 C 0.945214 4 N -0.764045 5 C 0.798946 6 H 0.041999 7 O -0.668756 8 H 0.054410 9 H 0.042010 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.635903 2 C 0.270134 3 C 0.945214 4 N -0.764045 5 C 0.853356 6 H 0.000000 7 O -0.668756 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 436.8229 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.1923 Y= 2.0397 Z= -0.0006 Tot= 3.7883 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.2645 YY= -32.9340 ZZ= -31.6027 XY= -4.2917 XZ= 0.0014 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.9974 YY= 1.3331 ZZ= 2.6644 XY= -4.2917 XZ= 0.0014 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 17.3889 YYY= 12.9495 ZZZ= 0.0014 XYY= 2.7996 XXY= -6.9492 XXZ= -0.0008 XZZ= -1.0152 YZZ= 2.8539 YYZ= 0.0012 XYZ= -0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -329.2462 YYYY= -181.9577 ZZZZ= -32.8506 XXXY= -13.2975 XXXZ= 0.0031 YYYX= -3.8367 YYYZ= -0.0013 ZZZX= -0.0012 ZZZY= 0.0009 XXYY= -76.7140 XXZZ= -56.1346 YYZZ= -32.8341 XXYZ= -0.0009 YYXZ= 0.0004 ZZXY= 0.5979 N-N= 2.242716815367D+02 E-N=-1.199844021053D+03 KE= 3.185028192544D+02 Exact polarizability: 51.370 -2.137 40.321 -0.001 -0.001 23.273 Approx polarizability: 93.264 2.549 60.217 -0.006 -0.001 34.075 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000658244 -0.002051782 -0.000007245 2 6 -0.001200904 0.000236622 -0.000053257 3 6 0.000087823 0.001504228 0.000154483 4 7 -0.000041411 -0.001179791 -0.000054554 5 6 0.000186185 0.002096674 0.000013210 6 1 0.000100142 0.000036592 0.000128730 7 8 0.000000524 -0.000803058 -0.000055731 8 1 0.000123952 0.000139124 0.000000823 9 1 0.000085446 0.000021391 -0.000126458 ------------------------------------------------------------------- Cartesian Forces: Max 0.002096674 RMS 0.000745364 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 2. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 96 basis functions, 180 primitive gaussians, 96 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 224.2716815367 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 96 RedAO= T NBF= 96 NBsUse= 96 1.00D-06 NBFU= 96 The nuclear repulsion energy is now 224.2716815367 hartrees. Initial guess read from the read-write file: 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. SCF Done: E(RB+HF-LYP) = -321.303447974 A.U. after 9 cycles Convg = 0.3214D-08 -V/T = 2.0088 S**2 = 0.0000 Range of M.O.s used for correlation: 1 96 NBasis= 96 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 96 NOA= 22 NOB= 22 NVA= 74 NVB= 74 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 7.45D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 38.35 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.23095 -19.14966 -14.34734 -10.31915 -10.30998 Alpha occ. eigenvalues -- -10.27457 -1.13528 -1.05645 -0.93398 -0.77736 Alpha occ. eigenvalues -- -0.64164 -0.60433 -0.53277 -0.52632 -0.47285 Alpha occ. eigenvalues -- -0.44408 -0.41934 -0.40742 -0.40082 -0.31812 Alpha occ. eigenvalues -- -0.29490 -0.26880 Alpha virt. eigenvalues -- -0.05755 0.03817 0.08715 0.09840 0.12304 Alpha virt. eigenvalues -- 0.15662 0.19357 0.21955 0.27572 0.31732 Alpha virt. eigenvalues -- 0.38951 0.48142 0.50796 0.53210 0.55682 Alpha virt. eigenvalues -- 0.56741 0.60769 0.62554 0.66738 0.68355 Alpha virt. eigenvalues -- 0.70560 0.77373 0.79550 0.82290 0.82454 Alpha virt. eigenvalues -- 0.84461 0.88280 0.90789 0.96667 0.96833 Alpha virt. eigenvalues -- 1.03674 1.07098 1.17655 1.23795 1.25669 Alpha virt. eigenvalues -- 1.34068 1.35002 1.41475 1.44619 1.48576 Alpha virt. eigenvalues -- 1.54337 1.60561 1.70923 1.74166 1.75456 Alpha virt. eigenvalues -- 1.78196 1.82226 1.87198 1.93361 1.97274 Alpha virt. eigenvalues -- 2.05684 2.09525 2.15485 2.19325 2.23718 Alpha virt. eigenvalues -- 2.26061 2.35658 2.37749 2.54473 2.55595 Alpha virt. eigenvalues -- 2.58008 2.65719 2.70019 2.77343 2.81008 Alpha virt. eigenvalues -- 2.96244 3.03052 3.12847 3.90534 3.98146 Alpha virt. eigenvalues -- 4.01327 4.17931 4.25769 4.59311 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.110214 0.217885 -0.043245 -0.052500 0.288803 -0.028844 2 C 0.217885 5.225432 0.278199 -0.156840 -0.063294 0.360914 3 C -0.043245 0.278199 4.432840 0.316336 -0.049450 -0.018482 4 N -0.052500 -0.156840 0.316336 6.922376 0.491455 0.003451 5 C 0.288803 -0.063294 -0.049450 0.491455 4.641926 0.002209 6 H -0.028844 0.360914 -0.018482 0.003451 0.002209 0.494782 7 O 0.001483 -0.079700 0.594129 -0.065844 0.002348 0.000673 8 H -0.047237 0.003442 0.004516 -0.044188 0.379433 -0.000111 9 H -0.029764 0.358816 -0.019429 0.003724 0.001989 -0.028862 7 8 9 1 O 0.001483 -0.047237 -0.029764 2 C -0.079700 0.003442 0.358816 3 C 0.594129 0.004516 -0.019429 4 N -0.065844 -0.044188 0.003724 5 C 0.002348 0.379433 0.001989 6 H 0.000673 -0.000111 -0.028862 7 O 7.982017 -0.000090 0.000743 8 H -0.000090 0.512692 -0.000115 9 H 0.000743 -0.000115 0.512617 Mulliken atomic charges: 1 1 O -0.416794 2 C -0.144855 3 C 0.504585 4 N -0.417968 5 C 0.304581 6 H 0.214270 7 O -0.435759 8 H 0.191659 9 H 0.200281 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.416794 2 C 0.269696 3 C 0.504585 4 N -0.417968 5 C 0.496240 6 H 0.000000 7 O -0.435759 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.638260 2 C 0.188690 3 C 0.945888 4 N -0.756143 5 C 0.797723 6 H 0.040914 7 O -0.668551 8 H 0.059747 9 H 0.029991 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.638260 2 C 0.259595 3 C 0.945888 4 N -0.756143 5 C 0.857470 6 H 0.000000 7 O -0.668551 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 436.8393 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2026 Y= 1.8458 Z= -0.1127 Tot= 3.6982 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.2182 YY= -32.9754 ZZ= -31.6297 XY= -4.3476 XZ= 0.0007 YZ= -0.0476 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.9438 YY= 1.2990 ZZ= 2.6447 XY= -4.3476 XZ= 0.0007 YZ= -0.0476 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 17.4953 YYY= 12.1634 ZZZ= -0.1718 XYY= 2.8684 XXY= -7.2310 XXZ= -0.1484 XZZ= -1.0081 YZZ= 2.7072 YYZ= -0.2155 XYZ= 0.0112 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -328.8148 YYYY= -182.3368 ZZZZ= -32.9455 XXXY= -13.5735 XXXZ= 0.0386 YYYX= -4.0589 YYYZ= -0.2652 ZZZX= -0.0046 ZZZY= -0.1393 XXYY= -76.5614 XXZZ= -56.1250 YYZZ= -32.9900 XXYZ= 0.0051 YYXZ= -0.0163 ZZXY= 0.5782 N-N= 2.242716815367D+02 E-N=-1.199836753411D+03 KE= 3.185046628242D+02 Exact polarizability: 51.372 -2.160 40.338 0.002 0.057 23.331 Approx polarizability: 93.373 2.400 60.159 0.017 0.066 34.147 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000466035 -0.000085749 0.000407301 2 6 -0.000426723 0.000238548 -0.000631821 3 6 0.000001197 -0.000205495 -0.000349663 4 7 0.000036420 0.000186877 0.000517933 5 6 -0.000242491 -0.000075298 -0.000327778 6 1 0.000027451 -0.000131907 0.000014472 7 8 0.000048815 0.000024708 0.000591396 8 1 0.000030572 0.000041283 -0.000209614 9 1 0.000058723 0.000007033 -0.000012226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000631821 RMS 0.000278280 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 -0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 96 basis functions, 180 primitive gaussians, 96 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 224.2716815367 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 96 RedAO= T NBF= 96 NBsUse= 96 1.00D-06 NBFU= 96 The nuclear repulsion energy is now 224.2716815367 hartrees. Initial guess read from the read-write file: 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. SCF Done: E(RB+HF-LYP) = -321.303447042 A.U. after 9 cycles Convg = 0.4162D-08 -V/T = 2.0088 S**2 = 0.0000 Range of M.O.s used for correlation: 1 96 NBasis= 96 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 96 NOA= 22 NOB= 22 NVA= 74 NVB= 74 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.26D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 38.35 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.23095 -19.14966 -14.34734 -10.31915 -10.30998 Alpha occ. eigenvalues -- -10.27457 -1.13528 -1.05645 -0.93398 -0.77736 Alpha occ. eigenvalues -- -0.64164 -0.60433 -0.53277 -0.52632 -0.47285 Alpha occ. eigenvalues -- -0.44408 -0.41933 -0.40742 -0.40082 -0.31812 Alpha occ. eigenvalues -- -0.29490 -0.26880 Alpha virt. eigenvalues -- -0.05755 0.03817 0.08715 0.09840 0.12304 Alpha virt. eigenvalues -- 0.15663 0.19357 0.21955 0.27572 0.31732 Alpha virt. eigenvalues -- 0.38951 0.48141 0.50796 0.53210 0.55682 Alpha virt. eigenvalues -- 0.56741 0.60768 0.62554 0.66738 0.68355 Alpha virt. eigenvalues -- 0.70560 0.77373 0.79550 0.82290 0.82455 Alpha virt. eigenvalues -- 0.84461 0.88280 0.90789 0.96665 0.96835 Alpha virt. eigenvalues -- 1.03674 1.07098 1.17655 1.23795 1.25669 Alpha virt. eigenvalues -- 1.34068 1.35002 1.41475 1.44619 1.48577 Alpha virt. eigenvalues -- 1.54337 1.60561 1.70923 1.74167 1.75456 Alpha virt. eigenvalues -- 1.78196 1.82226 1.87198 1.93361 1.97274 Alpha virt. eigenvalues -- 2.05684 2.09525 2.15485 2.19325 2.23718 Alpha virt. eigenvalues -- 2.26061 2.35658 2.37749 2.54473 2.55595 Alpha virt. eigenvalues -- 2.58008 2.65718 2.70019 2.77343 2.81008 Alpha virt. eigenvalues -- 2.96244 3.03052 3.12847 3.90534 3.98146 Alpha virt. eigenvalues -- 4.01327 4.17931 4.25769 4.59311 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.110211 0.217886 -0.043246 -0.052500 0.288804 -0.029757 2 C 0.217886 5.225436 0.278196 -0.156840 -0.063295 0.358754 3 C -0.043246 0.278196 4.432869 0.316330 -0.049447 -0.019413 4 N -0.052500 -0.156840 0.316330 6.922382 0.491451 0.003726 5 C 0.288804 -0.063295 -0.049447 0.491451 4.641930 0.001992 6 H -0.029757 0.358754 -0.019413 0.003726 0.001992 0.512682 7 O 0.001483 -0.079700 0.594127 -0.065845 0.002348 0.000752 8 H -0.047237 0.003442 0.004516 -0.044188 0.379432 -0.000115 9 H -0.028851 0.360975 -0.018498 0.003448 0.002206 -0.028862 7 8 9 1 O 0.001483 -0.047237 -0.028851 2 C -0.079700 0.003442 0.360975 3 C 0.594127 0.004516 -0.018498 4 N -0.065845 -0.044188 0.003448 5 C 0.002348 0.379432 0.002206 6 H 0.000752 -0.000115 -0.028862 7 O 7.982011 -0.000090 0.000664 8 H -0.000090 0.512689 -0.000111 9 H 0.000664 -0.000111 0.494717 Mulliken atomic charges: 1 1 O -0.416793 2 C -0.144853 3 C 0.504566 4 N -0.417964 5 C 0.304580 6 H 0.200241 7 O -0.435749 8 H 0.191661 9 H 0.214312 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.416793 2 C 0.269700 3 C 0.504566 4 N -0.417964 5 C 0.496241 6 H 0.000000 7 O -0.435749 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.638258 2 C 0.188692 3 C 0.945875 4 N -0.756142 5 C 0.797720 6 H 0.029978 7 O -0.668542 8 H 0.059749 9 H 0.040928 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.638258 2 C 0.259598 3 C 0.945875 4 N -0.756142 5 C 0.857470 6 H 0.000000 7 O -0.668542 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 436.8393 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2026 Y= 1.8458 Z= 0.1114 Tot= 3.6981 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.2181 YY= -32.9754 ZZ= -31.6297 XY= -4.3476 XZ= 0.0022 YZ= 0.0476 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.9437 YY= 1.2990 ZZ= 2.6447 XY= -4.3476 XZ= 0.0022 YZ= 0.0476 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 17.4952 YYY= 12.1633 ZZZ= 0.1745 XYY= 2.8684 XXY= -7.2310 XXZ= 0.1467 XZZ= -1.0081 YZZ= 2.7072 YYZ= 0.2179 XYZ= -0.0134 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -328.8141 YYYY= -182.3370 ZZZZ= -32.9455 XXXY= -13.5736 XXXZ= -0.0324 YYYX= -4.0590 YYYZ= 0.2628 ZZZX= 0.0022 ZZZY= 0.1411 XXYY= -76.5613 XXZZ= -56.1249 YYZZ= -32.9900 XXYZ= -0.0069 YYXZ= 0.0171 ZZXY= 0.5782 N-N= 2.242716815367D+02 E-N=-1.199836760214D+03 KE= 3.185046664574D+02 Exact polarizability: 51.372 -2.160 40.338 -0.004 -0.059 23.331 Approx polarizability: 93.373 2.400 60.160 -0.028 -0.068 34.147 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000465851 -0.000085863 -0.000421830 2 6 -0.000426681 0.000238403 0.000526345 3 6 0.000001702 -0.000205603 0.000658329 4 7 0.000036111 0.000186779 -0.000627403 5 6 -0.000242014 -0.000075134 0.000354139 6 1 0.000073448 0.000022445 0.000014248 7 8 0.000048213 0.000024724 -0.000702750 8 1 0.000030542 0.000041322 0.000211270 9 1 0.000012828 -0.000147072 -0.000012349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000702750 RMS 0.000309450 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 2 J= 1 Difference= 4.7273259850D-04 Isotropic polarizability= 38.35 Bohr**3. 1 2 3 1 0.513718D+02 2 -0.216024D+01 0.403381D+02 3 -0.875188D-03 -0.934806D-03 0.233301D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 3.3877852831D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 7 D= 4.0165020914D-04 Max difference in off-diagonal hyperpolarizabilities= 1.3170961987D-02 YXX Final packed hyperpolarizability: K= 1 block: 1 1 0.561509D+02 K= 2 block: 1 2 1 0.136805D+01 2 -0.125675D+02 0.991996D+01 K= 3 block: 1 2 3 1 -0.120306D-01 2 -0.233582D-02 -0.188120D-01 3 0.171052D+01 0.305901D+02 -0.634396D-02 Full mass-weighted force constant matrix: Low frequencies --- -5.5569 -4.9271 -0.0015 -0.0012 -0.0009 6.6131 Low frequencies --- 183.2295 428.2767 483.5893 Diagonal vibrational polarizability: 7.4927776 5.9427781 6.1343429 Diagonal vibrational hyperpolarizability: 36.0116486 4.9823808 -0.0235696 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 183.2281 428.2763 483.5893 Red. masses -- 4.1495 2.2858 6.7465 Frc consts -- 0.0821 0.2470 0.9296 IR Inten -- 4.4109 7.1026 3.4462 Raman Activ -- 0.0621 1.2352 2.6245 Depolar (P) -- 0.7500 0.7500 0.5327 Depolar (U) -- 0.8571 0.8571 0.6951 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 -0.24 0.00 0.00 0.13 0.16 -0.07 0.00 2 6 0.00 0.00 0.23 0.00 0.00 -0.03 0.21 0.21 0.00 3 6 0.00 0.00 0.09 0.00 0.00 0.17 -0.08 0.17 0.00 4 7 0.00 0.00 0.25 0.00 0.00 0.10 -0.15 0.23 0.00 5 6 0.00 0.00 -0.05 0.00 0.00 -0.20 -0.09 -0.02 0.00 6 1 -0.20 0.30 0.48 0.01 -0.38 -0.30 0.42 0.25 0.00 7 8 0.00 0.00 -0.23 0.00 0.00 -0.09 -0.09 -0.42 0.00 8 1 0.00 0.00 -0.20 0.00 0.00 -0.65 -0.22 -0.22 0.00 9 1 0.20 -0.30 0.48 -0.01 0.38 -0.30 0.42 0.25 0.00 4 5 6 A A A Frequencies -- 610.3008 686.4571 843.6567 Red. masses -- 2.6933 11.4001 5.0452 Frc consts -- 0.5911 3.1651 2.1157 IR Inten -- 18.6744 2.1071 11.3683 Raman Activ -- 3.7912 6.8977 7.2669 Depolar (P) -- 0.7500 0.4500 0.2330 Depolar (U) -- 0.8571 0.6207 0.3779 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 -0.10 0.39 0.05 0.00 -0.10 0.02 0.00 2 6 0.00 0.00 0.08 0.04 -0.30 0.00 0.18 0.31 0.00 3 6 0.00 0.00 0.25 -0.38 -0.16 0.00 -0.14 -0.03 0.00 4 7 0.00 0.00 -0.19 0.16 0.14 0.00 0.15 -0.34 0.00 5 6 0.00 0.00 0.13 0.25 0.13 0.00 0.05 -0.04 0.00 6 1 -0.31 -0.45 -0.20 0.12 -0.29 0.01 0.36 0.37 0.00 7 8 0.00 0.00 -0.08 -0.49 0.12 0.00 -0.16 0.03 0.00 8 1 0.00 0.00 0.43 0.12 -0.07 0.00 0.26 0.28 0.00 9 1 0.31 0.45 -0.20 0.12 -0.29 -0.01 0.36 0.37 0.00 7 8 9 A A A Frequencies -- 880.3384 984.6488 993.0449 Red. masses -- 9.9392 1.5529 5.1701 Frc consts -- 4.5384 0.8871 3.0039 IR Inten -- 11.3264 0.4500 38.5538 Raman Activ -- 2.2330 2.5434 8.4838 Depolar (P) -- 0.7499 0.7500 0.2986 Depolar (U) -- 0.8571 0.8571 0.4599 Atom AN X Y Z X Y Z X Y Z 1 8 0.31 0.31 0.00 0.00 0.00 -0.03 0.28 -0.05 0.00 2 6 0.18 0.00 0.00 0.00 0.00 -0.05 -0.38 0.29 0.00 3 6 0.05 -0.33 0.00 0.00 0.00 0.05 0.01 0.00 0.00 4 7 -0.28 -0.28 0.00 0.00 0.00 -0.06 0.00 -0.08 0.00 5 6 -0.38 0.25 0.00 0.00 0.00 0.19 0.06 -0.16 0.00 6 1 -0.09 -0.07 -0.01 0.10 0.17 0.05 -0.40 0.23 -0.04 7 8 0.09 0.01 0.00 0.00 0.00 -0.01 0.01 0.02 0.00 8 1 -0.50 0.10 0.00 0.00 0.00 -0.93 -0.12 -0.46 0.00 9 1 -0.09 -0.07 0.01 -0.10 -0.17 0.05 -0.40 0.23 0.04 10 11 12 A A A Frequencies -- 1015.2119 1063.2743 1204.8148 Red. masses -- 2.1258 5.3690 1.1098 Frc consts -- 1.2909 3.5763 0.9492 IR Inten -- 3.7685 55.9142 4.7167 Raman Activ -- 0.3386 0.1819 5.9381 Depolar (P) -- 0.7500 0.0152 0.7500 Depolar (U) -- 0.8571 0.0300 0.8571 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 -0.05 0.04 0.27 0.00 0.00 0.00 -0.05 2 6 0.00 0.00 0.20 0.10 -0.16 0.00 0.00 0.00 0.05 3 6 0.00 0.00 -0.22 -0.04 0.39 0.00 0.00 0.00 0.05 4 7 0.00 0.00 0.04 0.00 -0.16 0.00 0.00 0.00 -0.01 5 6 0.00 0.00 0.06 0.01 -0.27 0.00 0.00 0.00 -0.01 6 1 -0.02 -0.58 -0.20 -0.51 -0.22 0.03 0.69 -0.04 -0.06 7 8 0.00 0.00 0.04 -0.04 -0.06 0.00 0.00 0.00 -0.01 8 1 0.00 0.00 -0.38 0.11 -0.12 0.00 0.00 0.00 0.13 9 1 0.02 0.58 -0.20 -0.51 -0.22 -0.03 -0.69 0.04 -0.06 13 14 15 A A A Frequencies -- 1217.3090 1320.5716 1360.9160 Red. masses -- 4.1517 1.3478 1.6335 Frc consts -- 3.6247 1.3848 1.7825 IR Inten -- 235.6945 2.0318 43.6198 Raman Activ -- 1.7359 5.3633 11.7035 Depolar (P) -- 0.2817 0.7392 0.3213 Depolar (U) -- 0.4396 0.8500 0.4864 Atom AN X Y Z X Y Z X Y Z 1 8 -0.11 0.18 0.00 0.01 -0.08 0.00 -0.03 -0.06 0.00 2 6 0.15 0.10 0.00 0.11 0.08 0.00 0.06 0.02 0.00 3 6 0.00 -0.28 0.00 0.00 -0.03 0.00 -0.01 0.05 0.00 4 7 -0.02 0.18 0.00 -0.02 0.04 0.00 0.14 -0.03 0.00 5 6 0.09 -0.26 0.00 -0.01 0.01 0.00 -0.07 0.12 0.00 6 1 -0.19 0.08 0.01 -0.57 -0.16 -0.07 -0.25 -0.14 -0.06 7 8 -0.01 0.04 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 8 1 -0.24 -0.77 0.00 0.28 0.44 0.00 -0.60 -0.65 0.00 9 1 -0.19 0.08 -0.01 -0.57 -0.16 0.07 -0.25 -0.14 0.06 16 17 18 A A A Frequencies -- 1493.5828 1639.9339 1873.1632 Red. masses -- 1.0995 6.4684 12.6966 Frc consts -- 1.4451 10.2494 26.2476 IR Inten -- 9.4623 272.6260 248.1110 Raman Activ -- 11.2456 15.5051 18.6814 Depolar (P) -- 0.6870 0.1624 0.4017 Depolar (U) -- 0.8145 0.2794 0.5732 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 -0.02 0.00 0.06 0.04 0.00 -0.01 0.02 0.00 2 6 0.03 -0.08 0.00 -0.06 0.00 0.00 -0.04 0.00 0.00 3 6 0.00 0.00 0.00 -0.08 -0.06 0.00 0.82 0.00 0.00 4 7 0.02 0.01 0.00 0.37 0.15 0.00 0.04 0.00 0.00 5 6 -0.02 0.01 0.00 -0.47 -0.25 0.00 -0.13 -0.04 0.00 6 1 -0.20 0.53 0.42 0.22 -0.05 -0.07 0.10 0.02 -0.01 7 8 0.00 0.00 0.00 0.05 0.02 0.00 -0.52 0.00 0.00 8 1 -0.03 0.01 0.00 0.05 0.65 0.00 -0.07 0.11 0.00 9 1 -0.20 0.53 -0.42 0.22 -0.05 0.07 0.10 0.02 0.01 19 20 21 A A A Frequencies -- 3101.9742 3156.5432 3248.2149 Red. masses -- 1.0571 1.1105 1.0983 Frc consts -- 5.9928 6.5194 6.8275 IR Inten -- 2.5764 3.3195 5.7232 Raman Activ -- 107.1461 72.3399 117.2895 Depolar (P) -- 0.1018 0.7500 0.2971 Depolar (U) -- 0.1849 0.8571 0.4581 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.07 0.00 0.00 0.00 0.10 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.05 0.00 6 1 0.07 -0.38 0.59 -0.07 0.40 -0.57 0.00 0.01 -0.01 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.83 -0.55 0.00 9 1 0.07 -0.38 -0.59 0.07 -0.40 -0.57 0.00 0.01 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 7 and mass 14.00307 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Molecular mass: 85.01638 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 209.86252 465.88812 664.22542 X 0.99921 -0.03982 0.00000 Y 0.03982 0.99921 -0.00001 Z 0.00000 0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.41272 0.18591 0.13040 Rotational constants (GHZ): 8.59964 3.87377 2.71706 Zero-point vibrational energy 166215.4 (Joules/Mol) 39.72644 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 263.62 616.19 695.78 878.09 987.66 (Kelvin) 1213.83 1266.61 1416.69 1428.77 1460.66 1529.81 1733.46 1751.43 1900.01 1958.05 2148.93 2359.50 2695.06 4463.04 4541.56 4673.45 Zero-point correction= 0.063308 (Hartree/Particle) Thermal correction to Energy= 0.067845 Thermal correction to Enthalpy= 0.068790 Thermal correction to Gibbs Free Energy= 0.035362 Sum of electronic and zero-point Energies= -321.240098 Sum of electronic and thermal Energies= -321.235560 Sum of electronic and thermal Enthalpies= -321.234616 Sum of electronic and thermal Free Energies= -321.268044 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 42.574 15.743 70.354 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.234 Rotational 0.889 2.981 25.677 Vibrational 40.796 9.781 5.443 Vibration 1 0.631 1.863 2.295 Vibration 2 0.790 1.409 0.864 Vibration 3 0.840 1.286 0.700 Vibration 4 0.969 1.010 0.432 Q Log10(Q) Ln(Q) Total Bot 0.542690D-16 -16.265448 -37.452578 Total V=0 0.714829D+13 12.854202 29.597895 Vib (Bot) 0.193077D-28 -28.714269 -66.117048 Vib (Bot) 1 0.109495D+01 0.039394 0.090707 Vib (Bot) 2 0.407384D+00 -0.389996 -0.898000 Vib (Bot) 3 0.344778D+00 -0.462460 -1.064854 Vib (Bot) 4 0.242070D+00 -0.616059 -1.418527 Vib (V=0) 0.254320D+01 0.405381 0.933424 Vib (V=0) 1 0.170371D+01 0.231395 0.532807 Vib (V=0) 2 0.114495D+01 0.058787 0.135362 Vib (V=0) 3 0.110735D+01 0.044284 0.101968 Vib (V=0) 4 0.105552D+01 0.023465 0.054030 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.308112D+08 7.488709 17.243390 Rotational 0.912247D+05 4.960112 11.421081 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000109063 -0.000007278 -0.000462107 2 6 -0.000049941 -0.000052735 0.000492340 3 6 0.000186923 0.000154354 -0.000085394 4 7 -0.000186450 -0.000054747 0.000042100 5 6 0.000166619 0.000013194 0.000191931 6 1 0.000032656 0.000022570 -0.000070424 7 8 -0.000042926 -0.000055685 -0.000034902 8 1 -0.000050395 0.000000823 -0.000010353 9 1 0.000052576 -0.000020497 -0.000063190 ------------------------------------------------------------------- Cartesian Forces: Max 0.000492340 RMS 0.000157062 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 O -0.000109( 1) -0.000007( 10) -0.000462( 19) 2 C -0.000050( 2) -0.000053( 11) 0.000492( 20) 3 C 0.000187( 3) 0.000154( 12) -0.000085( 21) 4 N -0.000186( 4) -0.000055( 13) 0.000042( 22) 5 C 0.000167( 5) 0.000013( 14) 0.000192( 23) 6 H 0.000033( 6) 0.000023( 15) -0.000070( 24) 7 O -0.000043( 7) -0.000056( 16) -0.000035( 25) 8 H -0.000050( 8) 0.000001( 17) -0.000010( 26) 9 H 0.000053( 9) -0.000020( 18) -0.000063( 27) ------------------------------------------------------------------------ Internal Forces: Max 0.000492340 RMS 0.000157062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a 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. Eigenvalues --- 0.00786 0.02061 0.03435 0.04949 0.06925 Eigenvalues --- 0.09198 0.11173 0.19682 0.20529 0.22850 Eigenvalues --- 0.23149 0.30198 0.32893 0.48214 0.58679 Eigenvalues --- 0.62596 0.77320 0.83025 0.95824 1.42098 Eigenvalues --- 1.78283 Angle between quadratic step and forces= 40.41 degrees. Linear search not attempted -- first point. TrRot= -0.000017 0.000015 0.000035 -0.000009 0.000013 -0.000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.08674 -0.00011 0.00000 -0.00026 -0.00030 -2.08704 Y1 -0.00004 -0.00001 0.00000 -0.00002 0.00003 0.00000 Z1 -2.00478 -0.00046 0.00000 -0.00090 -0.00084 -2.00562 X2 -2.08203 -0.00005 0.00000 0.00002 0.00002 -2.08202 Y2 -0.00014 -0.00005 0.00000 0.00008 0.00014 -0.00001 Z2 0.71933 0.00049 0.00000 0.00079 0.00085 0.72017 X3 0.74967 0.00019 0.00000 0.00037 0.00037 0.75004 Y3 -0.00066 0.00015 0.00000 0.00069 0.00069 0.00003 Z3 1.38579 -0.00009 0.00000 -0.00006 -0.00004 1.38576 X4 2.09370 -0.00019 0.00000 -0.00036 -0.00039 2.09331 Y4 0.00006 -0.00005 0.00000 0.00001 -0.00001 0.00005 Z4 -0.94322 0.00004 0.00000 0.00035 0.00036 -0.94286 X5 0.37578 0.00017 0.00000 -0.00003 -0.00008 0.37569 Y5 0.00006 0.00001 0.00000 -0.00004 -0.00003 0.00003 Z5 -2.65775 0.00019 0.00000 0.00025 0.00028 -2.65747 X6 -3.05422 0.00003 0.00000 0.00045 0.00043 -3.05379 Y6 -1.69086 0.00002 0.00000 -0.00036 -0.00029 -1.69115 Z6 1.40015 -0.00007 0.00000 -0.00045 -0.00038 1.39977 X7 1.64614 -0.00004 0.00000 0.00020 0.00023 1.64637 Y7 0.00050 -0.00006 0.00000 -0.00045 -0.00047 0.00003 Z7 3.47960 -0.00003 0.00000 0.00001 0.00003 3.47963 X8 0.71635 -0.00005 0.00000 -0.00008 -0.00015 0.71620 Y8 0.00039 0.00000 0.00000 -0.00036 -0.00035 0.00003 Z8 -4.68067 -0.00001 0.00000 0.00020 0.00023 -4.68044 X9 -3.05372 0.00005 0.00000 -0.00014 -0.00011 -3.05383 Y9 1.69082 -0.00002 0.00000 0.00023 0.00030 1.69112 Z9 1.40026 -0.00006 0.00000 -0.00056 -0.00049 1.39977 Item Value Threshold Converged? Maximum Force 0.000492 0.000450 NO RMS Force 0.000157 0.000300 YES Maximum Displacement 0.000846 0.001800 YES RMS Displacement 0.000371 0.001200 YES Predicted change in Energy=-6.036768D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C3H3N1O2|PCUSER|16-Dec-2010|0||# B3L YP/6-31G* POP=FULL GFPRINT FREQ=RAMAN||4-Oxazolone||0,1|O,-1.104255550 3,-0.0000185587,-1.060886251|C,-1.1017637185,-0.0000742191,0.380652023 3|C,0.396707482,-0.0003497794,0.7333308587|N,1.1079372235,0.0000293283 ,-0.4991287162|C,0.1988517412,0.000030106,-1.4064199796|H,-1.616222970 9,-0.8947623366,0.7409259806|O,0.871101863,0.0002651015,1.8413255343|H ,0.3790782758,0.0002057386,-2.4769029489|H,-1.6159593991,0.8947423107, 0.7409863005||Version=x86-Win32-G03RevB.04|State=1-A|HF=-321.3034059|R MSD=4.875e-009|RMSF=1.571e-004|Dipole=-1.1739126,-0.000326,-0.8584937| DipoleDeriv=-1.079126,-0.0000135,-0.182878,-0.0000488,-0.2193472,0.000 0021,0.2889139,0.000045,-0.6162958,-0.202155,0.0000015,-0.041038,0.000 2707,0.3065072,0.0000024,-0.2036183,-0.0000307,0.4618154,0.8809825,0.0 00009,-0.1033644,-0.0000328,0.2666833,0.0000338,0.3936934,-0.0000872,1 .6900167,-0.675992,0.0000342,0.1311486,-0.0000325,-0.3030344,0.0002161 ,-0.2928529,0.0000339,-1.2894192,1.4176911,-0.000002,0.3797778,0.00003 93,0.1804126,-0.0000075,0.0700495,-0.0000841,0.7950398,0.0646247,-0.04 22849,0.0177415,-0.0505134,-0.0000995,0.030773,0.0247474,0.0054088,0.0 417947,-0.5505618,0.0000425,-0.2288099,-0.0001169,-0.3424086,-0.000314 9,-0.3235998,0.0001108,-1.1127009,0.0799058,-0.0000086,0.0097393,0.000 0216,0.1113493,0.0000466,0.0179545,0.0000087,-0.0120434,0.0646306,0.04 22219,0.0176832,0.0504129,-0.0000628,-0.0307516,0.0247122,-0.0054052,0 .0417927|Polar=40.5454594,0.0022353,23.3301332,2.6289736,0.0009502,51. 164432|PolarDeriv=-5.7187192,0.0002334,-0.548809,-2.1184387,-0.0004528 ,-0.6100888,0.0000113,-1.3021507,0.0002325,-0.0000143,-0.8977912,0.000 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