Entering Gaussian System, Link 0=g03 Input=a0001.gjf Output=a0001.log Initial command: l1.exe .\gxx.inp a0001.log /scrdir=.\ Entering Link 1 = l1.exe PID= 1252. 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 17-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; ------------------ Urea (H2NC(=O)NH2) ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.14494 -0.00001 -0.00004 O 1.36499 -0.00011 -0.00023 N -0.61689 1.16383 -0.03214 H -1.50915 1.14454 0.44664 H -0.06646 1.98887 0.16843 N -0.61706 -1.16373 0.03235 H -1.5095 -1.14431 -0.4461 H -0.06684 -1.98886 -0.16839 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 6 0 0.144939 -0.000012 -0.000039 2 8 0 1.364992 -0.000107 -0.000230 3 7 0 -0.616886 1.163834 -0.032136 4 1 0 -1.509153 1.144542 0.446636 5 1 0 -0.066463 1.988866 0.168430 6 7 0 -0.617059 -1.163735 0.032348 7 1 0 -1.509498 -1.144311 -0.446095 8 1 0 -0.066843 -1.988863 -0.168386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.220053 0.000000 3 N 1.391382 2.298612 0.000000 4 H 2.060472 3.125799 1.012786 0.000000 5 H 2.007165 2.456323 1.011865 1.694590 0.000000 6 N 1.391380 2.298612 2.328461 2.509105 3.203212 7 H 2.060473 3.125811 2.509114 2.456790 3.503825 8 H 2.007167 2.456334 3.203218 3.503818 3.991963 6 7 8 6 N 0.000000 7 H 1.012785 0.000000 8 H 1.011864 1.694593 0.000000 Stoichiometry CH4N2O Framework group C1[X(CH4N2O)] Deg. of freedom 18 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 6 0 0.000000 0.144939 -0.000014 2 8 0 -0.000015 1.364992 0.000004 3 7 0 -1.161551 -0.616984 -0.078868 4 1 0 -1.161382 -1.509332 0.400142 5 1 0 -1.994013 -0.066669 0.088556 6 7 0 1.161562 -0.616961 0.078869 7 1 0 1.161419 -1.509320 -0.400118 8 1 0 1.994021 -0.066637 -0.088534 --------------------------------------------------------------------- Rotational constants (GHZ): 11.0749854 10.3070792 5.3931988 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 0.000000000000 0.273894887217 -0.000026874358 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 C1 Shell 2 SP 3 bf 2 - 5 0.000000000000 0.273894887217 -0.000026874358 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 C1 Shell 3 SP 1 bf 6 - 9 0.000000000000 0.273894887217 -0.000026874358 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 0.000000000000 0.273894887217 -0.000026874358 0.8000000000D+00 0.1000000000D+01 Atom O2 Shell 5 S 6 bf 16 - 16 -0.000028406380 2.579461387283 0.000008163414 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 O2 Shell 6 SP 3 bf 17 - 20 -0.000028406380 2.579461387283 0.000008163414 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 O2 Shell 7 SP 1 bf 21 - 24 -0.000028406380 2.579461387283 0.000008163414 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O2 Shell 8 D 1 bf 25 - 30 -0.000028406380 2.579461387283 0.000008163414 0.8000000000D+00 0.1000000000D+01 Atom N3 Shell 9 S 6 bf 31 - 31 -2.195013040226 -1.165930803808 -0.149039317483 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 N3 Shell 10 SP 3 bf 32 - 35 -2.195013040226 -1.165930803808 -0.149039317483 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 N3 Shell 11 SP 1 bf 36 - 39 -2.195013040226 -1.165930803808 -0.149039317483 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N3 Shell 12 D 1 bf 40 - 45 -2.195013040226 -1.165930803808 -0.149039317483 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 -2.194693396610 -2.852223192823 0.756158674013 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 -2.194693396610 -2.852223192823 0.756158674013 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 -3.768138046036 -0.125986540348 0.167347255902 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 -3.768138046036 -0.125986540348 0.167347255902 0.1612777588D+00 0.1000000000D+01 Atom N6 Shell 17 S 6 bf 50 - 50 2.195033451705 -1.165886996943 0.149040690248 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 N6 Shell 18 SP 3 bf 51 - 54 2.195033451705 -1.165886996943 0.149040690248 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 N6 Shell 19 SP 1 bf 55 - 58 2.195033451705 -1.165886996943 0.149040690248 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N6 Shell 20 D 1 bf 59 - 64 2.195033451705 -1.165886996943 0.149040690248 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 2.194763171723 -2.852201250321 -0.756114290122 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 2.194763171723 -2.852201250321 -0.756114290122 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 3.768153036289 -0.125924832815 -0.167305310316 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 3.768153036289 -0.125924832815 -0.167305310316 0.1612777588D+00 0.1000000000D+01 There are 68 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. 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 123.2644815318 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 68 RedAO= T NBF= 68 NBsUse= 68 1.00D-06 NBFU= 68 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) 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) 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. Keep R1 integrals in memory in canonical form, NReq= 3442555. 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) = -225.260457292 A.U. after 13 cycles Convg = 0.2482D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 68 NBasis= 68 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 68 NOA= 16 NOB= 16 NVA= 52 NVB= 52 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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. Store integrals in memory, NReq= 3184222. There are 27 degrees of freedom in the 1st order CPHF. 24 vectors were produced by pass 0. AX will form 24 AO Fock derivatives at one time. 24 vectors were produced by pass 1. 24 vectors were produced by pass 2. 24 vectors were produced by pass 3. 24 vectors were produced by pass 4. 14 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 1.77D-15 Conv= 1.00D-12. Inverted reduced A of dimension 137 with in-core refinement. Isotropic polarizability for W= 0.000000 25.88 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.10280 -14.34914 -14.34914 -10.30867 -1.03629 Alpha occ. eigenvalues -- -0.91473 -0.87610 -0.60505 -0.54145 -0.53042 Alpha occ. eigenvalues -- -0.46032 -0.41577 -0.40626 -0.27464 -0.27342 Alpha occ. eigenvalues -- -0.25012 Alpha virt. eigenvalues -- 0.05143 0.06274 0.12164 0.12737 0.14949 Alpha virt. eigenvalues -- 0.25437 0.33412 0.38601 0.56487 0.59859 Alpha virt. eigenvalues -- 0.60885 0.65169 0.68848 0.69607 0.73547 Alpha virt. eigenvalues -- 0.81427 0.81583 0.87789 0.88296 0.89328 Alpha virt. eigenvalues -- 0.91751 1.00117 1.04642 1.05358 1.09101 Alpha virt. eigenvalues -- 1.20945 1.34802 1.40838 1.41550 1.60628 Alpha virt. eigenvalues -- 1.73678 1.77726 1.80753 1.84437 1.85827 Alpha virt. eigenvalues -- 1.97815 2.02304 2.19724 2.20502 2.24143 Alpha virt. eigenvalues -- 2.33897 2.51136 2.53835 2.57330 2.67740 Alpha virt. eigenvalues -- 2.86816 2.98813 3.06832 3.77026 3.82029 Alpha virt. eigenvalues -- 4.04582 4.33127 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.10280 -14.34914 -14.34914 -10.30867 -1.03629 1 1 C 1S -0.00001 0.00000 0.00004 0.99285 -0.13880 2 2S 0.00044 0.00004 0.00030 0.04782 0.27846 3 2PX 0.00000 0.00034 -0.00004 0.00000 0.00000 4 2PY -0.00006 -0.00003 -0.00022 0.00005 0.11725 5 2PZ 0.00000 0.00005 -0.00001 0.00000 0.00000 6 3S -0.00264 -0.00008 -0.00067 -0.00700 0.06102 7 3PX 0.00000 -0.00008 0.00001 0.00000 0.00000 8 3PY -0.00455 0.00000 0.00004 0.00459 -0.03158 9 3PZ 0.00000 -0.00020 0.00002 0.00000 0.00000 10 4XX -0.00001 0.00001 0.00010 -0.00899 -0.01280 11 4YY -0.00090 0.00001 0.00009 -0.00838 0.01692 12 4ZZ -0.00006 0.00000 -0.00003 -0.00964 -0.02371 13 4XY 0.00000 -0.00002 0.00000 0.00000 0.00000 14 4XZ 0.00001 0.00000 0.00003 0.00004 0.00041 15 4YZ 0.00000 -0.00002 0.00000 0.00000 0.00000 16 2 O 1S 0.99270 0.00000 -0.00001 -0.00007 -0.16404 17 2S 0.02550 0.00000 -0.00001 0.00063 0.35119 18 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 19 2PY -0.00118 0.00000 0.00003 -0.00006 -0.14637 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.01519 0.00002 0.00018 -0.00439 0.34315 22 3PX 0.00000 -0.00009 0.00001 0.00000 0.00000 23 3PY -0.00194 0.00000 0.00001 0.00214 -0.05610 24 3PZ 0.00000 0.00005 -0.00001 0.00000 0.00000 25 4XX -0.00826 -0.00001 -0.00004 0.00038 -0.00993 26 4YY -0.00769 -0.00001 -0.00009 0.00002 0.01025 27 4ZZ -0.00827 0.00000 -0.00002 0.00052 -0.00811 28 4XY 0.00000 0.00009 -0.00001 0.00000 0.00000 29 4XZ 0.00000 0.00000 -0.00001 -0.00001 0.00012 30 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 31 3 N 1S 0.00002 -0.61272 0.78096 -0.00017 -0.05933 32 2S 0.00011 -0.02149 0.02741 -0.00018 0.12250 33 2PX 0.00005 -0.00004 0.00001 -0.00029 0.03414 34 2PY -0.00004 -0.00007 0.00010 -0.00013 0.03206 35 2PZ 0.00000 -0.00044 0.00056 0.00000 0.01514 36 3S -0.00097 -0.00244 0.00338 0.00269 0.10481 37 3PX -0.00085 -0.00003 -0.00007 0.00120 0.00781 38 3PY 0.00047 0.00004 -0.00002 -0.00041 0.01742 39 3PZ -0.00005 0.00017 -0.00015 0.00002 0.00737 40 4XX 0.00004 0.00508 -0.00664 -0.00047 0.00535 41 4YY -0.00002 0.00514 -0.00656 -0.00035 0.00500 42 4ZZ 0.00003 0.00514 -0.00659 -0.00003 -0.00447 43 4XY -0.00003 0.00002 -0.00003 -0.00025 0.00459 44 4XZ -0.00001 0.00000 -0.00002 -0.00001 0.00036 45 4YZ 0.00004 0.00002 -0.00001 -0.00006 -0.00059 46 4 H 1S 0.00013 -0.00017 0.00023 -0.00016 0.02736 47 2S 0.00001 0.00023 -0.00042 0.00012 -0.00144 48 5 H 1S -0.00007 -0.00019 0.00023 0.00011 0.02977 49 2S -0.00024 0.00028 -0.00042 0.00041 -0.00205 50 6 N 1S 0.00002 0.78097 0.61271 -0.00017 -0.05933 51 2S 0.00011 0.02740 0.02151 -0.00018 0.12250 52 2PX -0.00005 -0.00004 0.00000 0.00029 -0.03414 53 2PY -0.00004 0.00009 0.00008 -0.00013 0.03205 54 2PZ 0.00000 -0.00056 -0.00043 0.00000 -0.01514 55 3S -0.00097 0.00318 0.00270 0.00269 0.10481 56 3PX 0.00085 -0.00001 0.00008 -0.00120 -0.00781 57 3PY 0.00047 -0.00005 0.00000 -0.00041 0.01742 58 3PZ 0.00005 0.00020 0.00010 -0.00002 -0.00737 59 4XX 0.00004 -0.00651 -0.00524 -0.00047 0.00535 60 4YY -0.00002 -0.00655 -0.00515 -0.00035 0.00500 61 4ZZ 0.00003 -0.00656 -0.00518 -0.00003 -0.00447 62 4XY 0.00003 0.00003 0.00002 0.00025 -0.00459 63 4XZ -0.00001 -0.00001 -0.00001 -0.00001 0.00036 64 4YZ -0.00004 0.00002 0.00000 0.00006 0.00059 65 7 H 1S 0.00013 0.00022 0.00018 -0.00016 0.02736 66 2S 0.00001 -0.00033 -0.00035 0.00012 -0.00144 67 8 H 1S -0.00007 0.00024 0.00017 0.00011 0.02977 68 2S -0.00024 -0.00037 -0.00034 0.00041 -0.00205 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.91473 -0.87610 -0.60505 -0.54145 -0.53042 1 1 C 1S -0.03181 0.00000 0.12013 0.00000 -0.03638 2 2S 0.06815 0.00000 -0.27424 0.00000 0.08961 3 2PX 0.00001 -0.18308 -0.00001 0.28922 -0.00002 4 2PY -0.23389 -0.00001 0.18659 0.00001 0.04133 5 2PZ 0.00000 -0.00216 0.00000 0.07681 -0.00001 6 3S 0.00179 0.00000 -0.16435 0.00000 0.07147 7 3PX 0.00000 0.01515 0.00000 0.06761 0.00000 8 3PY 0.01207 0.00000 0.05340 0.00000 0.02928 9 3PZ 0.00000 -0.00223 0.00000 0.01469 0.00000 10 4XX 0.02213 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3PZ 0.00001 -0.00011 0.00001 0.00000 -0.00167 59 4XX 0.00000 0.00002 0.00011 0.00000 0.00000 60 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 61 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 7 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 66 2S -0.00002 0.00038 -0.00010 0.00007 0.00013 67 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00000 0.00012 0.00040 0.00002 0.00000 36 37 38 39 40 36 3S 0.63422 37 3PX 0.00000 0.14614 38 3PY 0.00000 0.00000 0.15883 39 3PZ 0.00000 0.00000 0.00000 0.42180 40 4XX 0.00231 0.00000 0.00000 0.00000 0.00090 41 4YY 0.00208 0.00000 0.00000 0.00000 0.00000 42 4ZZ -0.01276 0.00000 0.00000 0.00000 -0.00014 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S 0.03593 0.00000 0.05984 0.02090 -0.00099 47 2S -0.03264 0.00000 0.03471 0.01228 -0.00179 48 5 H 1S 0.04394 0.05561 0.02364 0.00351 0.00282 49 2S -0.02698 0.03326 0.00782 0.00121 0.00175 50 6 N 1S 0.00010 0.00016 0.00000 0.00001 0.00000 51 2S -0.00189 -0.00277 0.00000 -0.00011 0.00002 52 2PX -0.00528 -0.00649 0.00000 0.00001 0.00011 53 2PY 0.00000 0.00000 -0.00051 0.00000 0.00000 54 2PZ -0.00009 -0.00002 0.00000 -0.00167 0.00000 55 3S -0.02406 -0.02224 0.00000 -0.00071 0.00045 56 3PX -0.02224 -0.01713 0.00000 -0.00008 0.00100 57 3PY 0.00000 0.00000 -0.00420 0.00000 0.00000 58 3PZ -0.00071 -0.00008 0.00000 -0.01038 0.00000 59 4XX 0.00045 0.00100 0.00000 0.00000 0.00000 60 4YY 0.00006 -0.00010 0.00000 0.00000 0.00000 61 4ZZ 0.00004 0.00004 0.00000 0.00001 0.00000 62 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 63 4XZ -0.00001 -0.00002 0.00000 0.00014 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 7 H 1S -0.00015 -0.00030 -0.00015 -0.00008 0.00000 66 2S 0.00431 -0.00010 0.00016 0.00071 -0.00007 67 8 H 1S 0.00009 0.00022 0.00000 0.00000 0.00000 68 2S 0.00236 0.00339 0.00024 0.00000 -0.00003 41 42 43 44 45 41 4YY 0.00081 42 4ZZ -0.00001 0.00141 43 4XY 0.00000 0.00000 0.00096 44 4XZ 0.00000 0.00000 0.00000 0.00072 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00144 46 4 H 1S 0.00330 0.00077 0.00000 0.00000 0.00394 47 2S 0.00194 0.00176 0.00000 0.00000 0.00042 48 5 H 1S 0.00001 -0.00052 0.00333 0.00075 0.00035 49 2S -0.00016 0.00011 0.00033 0.00008 0.00005 50 6 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 0.00000 0.00000 0.00000 0.00000 52 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 55 3S 0.00006 0.00004 0.00000 -0.00001 0.00000 56 3PX -0.00010 0.00004 0.00000 -0.00002 0.00000 57 3PY 0.00000 0.00000 0.00001 0.00000 0.00000 58 3PZ 0.00000 0.00001 0.00000 0.00014 0.00000 59 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 61 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00002 -0.00004 0.00001 0.00000 0.00000 67 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S -0.00001 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 4 H 1S 0.20501 47 2S 0.06863 0.07201 48 5 H 1S -0.00107 -0.00759 0.20197 49 2S -0.00594 -0.00799 0.06037 0.06010 50 6 N 1S 0.00000 -0.00002 0.00000 0.00000 2.05880 51 2S 0.00000 0.00038 0.00000 0.00012 -0.02560 52 2PX -0.00001 -0.00010 0.00000 0.00040 0.00000 53 2PY 0.00000 0.00007 0.00000 0.00002 0.00000 54 2PZ 0.00000 0.00013 0.00000 0.00000 0.00000 55 3S -0.00015 0.00431 0.00009 0.00236 -0.03586 56 3PX -0.00030 -0.00010 0.00022 0.00339 0.00000 57 3PY -0.00015 0.00016 0.00000 0.00024 0.00000 58 3PZ -0.00008 0.00071 0.00000 0.00000 0.00000 59 4XX 0.00000 -0.00007 0.00000 -0.00003 -0.00094 60 4YY 0.00000 0.00002 0.00000 -0.00001 -0.00099 61 4ZZ 0.00000 -0.00004 0.00000 0.00000 -0.00049 62 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 7 H 1S 0.00000 -0.00008 0.00000 0.00000 -0.00175 66 2S -0.00008 -0.00153 0.00000 -0.00027 0.00025 67 8 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00179 68 2S 0.00000 -0.00027 -0.00001 -0.00024 0.00015 51 52 53 54 55 51 2S 0.38832 52 2PX 0.00000 0.47798 53 2PY 0.00000 0.00000 0.49524 54 2PZ 0.00000 0.00000 0.00000 0.65305 55 3S 0.35107 0.00000 0.00000 0.00000 0.63422 56 3PX 0.00000 0.13387 0.00000 0.00000 0.00000 57 3PY 0.00000 0.00000 0.13855 0.00000 0.00000 58 3PZ 0.00000 0.00000 0.00000 0.27029 0.00000 59 4XX 0.00247 0.00000 0.00000 0.00000 0.00231 60 4YY 0.00388 0.00000 0.00000 0.00000 0.00208 61 4ZZ -0.00970 0.00000 0.00000 0.00000 -0.01276 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 7 H 1S 0.02749 0.00000 0.07413 0.02033 0.03593 66 2S -0.00376 0.00000 0.02650 0.00705 -0.03264 67 8 H 1S 0.02844 0.06448 0.02788 0.00233 0.04394 68 2S -0.00225 0.02229 0.00730 0.00045 -0.02698 56 57 58 59 60 56 3PX 0.14614 57 3PY 0.00000 0.15883 58 3PZ 0.00000 0.00000 0.42180 59 4XX 0.00000 0.00000 0.00000 0.00090 60 4YY 0.00000 0.00000 0.00000 0.00000 0.00081 61 4ZZ 0.00000 0.00000 0.00000 -0.00014 -0.00001 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 7 H 1S 0.00000 0.05985 0.02090 -0.00099 0.00330 66 2S 0.00000 0.03471 0.01228 -0.00179 0.00194 67 8 H 1S 0.05561 0.02364 0.00351 0.00282 0.00001 68 2S 0.03325 0.00782 0.00121 0.00175 -0.00016 61 62 63 64 65 61 4ZZ 0.00141 62 4XY 0.00000 0.00096 63 4XZ 0.00000 0.00000 0.00072 64 4YZ 0.00000 0.00000 0.00000 0.00144 65 7 H 1S 0.00077 0.00000 0.00000 0.00394 0.20501 66 2S 0.00176 0.00000 0.00000 0.00042 0.06863 67 8 H 1S -0.00052 0.00333 0.00075 0.00035 -0.00107 68 2S 0.00011 0.00033 0.00008 0.00005 -0.00594 66 67 68 66 2S 0.07201 67 8 H 1S -0.00759 0.20197 68 2S -0.00799 0.06037 0.06010 Gross orbital populations: 1 1 1 C 1S 1.99172 2 2S 0.73023 3 2PX 0.68987 4 2PY 0.74354 5 2PZ 0.52417 6 3S 0.19054 7 3PX 0.10414 8 3PY 0.00301 9 3PZ 0.28393 10 4XX 0.00150 11 4YY 0.01564 12 4ZZ -0.03217 13 4XY 0.05568 14 4XZ 0.01425 15 4YZ 0.02661 16 2 O 1S 1.99248 17 2S 0.89937 18 2PX 1.10001 19 2PY 0.89618 20 2PZ 0.88843 21 3S 1.03479 22 3PX 0.67101 23 3PY 0.43391 24 3PZ 0.59096 25 4XX -0.01343 26 4YY 0.00061 27 4ZZ -0.01088 28 4XY 0.00648 29 4XZ 0.00011 30 4YZ 0.01009 31 3 N 1S 1.99163 32 2S 0.77346 33 2PX 0.78448 34 2PY 0.80271 35 2PZ 0.97141 36 3S 0.84775 37 3PX 0.39074 38 3PY 0.41795 39 3PZ 0.74069 40 4XX 0.01076 41 4YY 0.01315 42 4ZZ -0.02061 43 4XY 0.00835 44 4XZ 0.00348 45 4YZ 0.00730 46 4 H 1S 0.50554 47 2S 0.16972 48 5 H 1S 0.50089 49 2S 0.15921 50 6 N 1S 1.99163 51 2S 0.77346 52 2PX 0.78448 53 2PY 0.80270 54 2PZ 0.97141 55 3S 0.84775 56 3PX 0.39073 57 3PY 0.41795 58 3PZ 0.74069 59 4XX 0.01076 60 4YY 0.01315 61 4ZZ -0.02062 62 4XY 0.00835 63 4XZ 0.00348 64 4YZ 0.00730 65 7 H 1S 0.50554 66 2S 0.16972 67 8 H 1S 0.50089 68 2S 0.15921 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.156225 0.646380 0.296021 -0.013072 -0.012912 0.296018 2 O 0.646380 8.026376 -0.095820 0.003187 0.006319 -0.095817 3 N 0.296021 -0.095820 7.076675 0.290616 0.300185 -0.136027 4 H -0.013072 0.003187 0.290616 0.414294 -0.022585 0.004774 5 H -0.012912 0.006319 0.300185 -0.022585 0.382799 0.006809 6 N 0.296018 -0.095817 -0.136027 0.004774 0.006809 7.076678 7 H -0.013070 0.003187 0.004774 -0.001688 -0.000263 0.290614 8 H -0.012911 0.006319 0.006809 -0.000263 -0.000251 0.300184 7 8 1 C -0.013070 -0.012911 2 O 0.003187 0.006319 3 N 0.004774 0.006809 4 H -0.001688 -0.000263 5 H -0.000263 -0.000251 6 N 0.290614 0.300184 7 H 0.414294 -0.022585 8 H -0.022585 0.382798 Mulliken atomic charges: 1 1 C 0.657322 2 O -0.500132 3 N -0.743233 4 H 0.324738 5 H 0.339900 6 N -0.743233 7 H 0.324738 8 H 0.339901 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.657322 2 O -0.500132 3 N -0.078596 4 H 0.000000 5 H 0.000000 6 N -0.078595 7 H 0.000000 8 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.324169 2 O -0.783178 3 N -0.676299 4 H 0.194572 5 H 0.211229 6 N -0.676296 7 H 0.194573 8 H 0.211230 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.324169 2 O -0.783178 3 N -0.270498 4 H 0.000000 5 H 0.000000 6 N -0.270493 7 H 0.000000 8 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 245.5128 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -3.4911 Z= 0.0000 Tot= 3.4911 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.1862 YY= -24.6838 ZZ= -24.7161 XY= 0.0000 XZ= -3.1382 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.0091 YY= -2.4884 ZZ= -2.5207 XY= 0.0000 XZ= -3.1382 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0003 YYY= -12.3382 ZZZ= 0.0001 XYY= 0.0003 XXY= 0.2831 XXZ= 0.0002 XZZ= 0.0000 YZZ= 1.2777 YYZ= 0.0002 XYZ= 3.4989 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.5439 YYYY= -117.6576 ZZZZ= -23.0742 XXXY= -0.0001 XXXZ= -8.2849 YYYX= -0.0003 YYYZ= -0.0003 ZZZX= -2.8343 ZZZY= -0.0001 XXYY= -41.0825 XXZZ= -30.3752 YYZZ= -24.1672 XXYZ= -0.0001 YYXZ= -5.0695 ZZXY= 0.0000 N-N= 1.232644815318D+02 E-N=-7.738255945921D+02 KE= 2.232248520938D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.10280 29.02719 2 (A)--O -14.34914 21.95651 3 (A)--O -14.34914 21.95606 4 (A)--O -10.30867 15.88617 5 (A)--O -1.03629 2.39945 6 (A)--O -0.91473 2.16535 7 (A)--O -0.87610 1.94677 8 (A)--O -0.60505 1.73359 9 (A)--O -0.54145 1.45364 10 (A)--O -0.53042 1.46703 11 (A)--O -0.46032 1.60775 12 (A)--O -0.41577 1.45772 13 (A)--O -0.40626 2.40889 14 (A)--O -0.27464 1.72641 15 (A)--O -0.27342 2.13722 16 (A)--O -0.25012 2.28266 17 (A)--V 0.05143 2.01149 18 (A)--V 0.06274 1.12763 19 (A)--V 0.12164 1.38355 20 (A)--V 0.12737 1.07864 21 (A)--V 0.14949 1.12795 22 (A)--V 0.25437 2.41217 23 (A)--V 0.33412 1.66093 24 (A)--V 0.38601 2.61567 25 (A)--V 0.56487 2.09588 26 (A)--V 0.59859 1.79731 27 (A)--V 0.60885 1.87870 28 (A)--V 0.65169 2.70796 29 (A)--V 0.68848 3.17739 30 (A)--V 0.69607 2.53937 31 (A)--V 0.73547 2.65575 32 (A)--V 0.81427 2.38208 33 (A)--V 0.81583 2.10843 34 (A)--V 0.87789 3.15651 35 (A)--V 0.88296 2.96974 36 (A)--V 0.89328 3.28426 37 (A)--V 0.91751 2.97586 38 (A)--V 1.00117 2.55899 39 (A)--V 1.04642 3.39421 40 (A)--V 1.05358 2.70164 41 (A)--V 1.09101 2.61000 42 (A)--V 1.20945 2.25009 43 (A)--V 1.34802 2.59631 44 (A)--V 1.40838 2.57889 45 (A)--V 1.41550 2.61434 46 (A)--V 1.60628 2.98449 47 (A)--V 1.73678 2.94709 48 (A)--V 1.77726 3.15893 49 (A)--V 1.80753 2.90887 50 (A)--V 1.84437 3.04526 51 (A)--V 1.85827 3.41250 52 (A)--V 1.97815 3.14105 53 (A)--V 2.02304 3.31803 54 (A)--V 2.19724 3.51434 55 (A)--V 2.20502 3.71249 56 (A)--V 2.24143 3.65494 57 (A)--V 2.33897 3.73946 58 (A)--V 2.51136 3.92128 59 (A)--V 2.53835 4.23100 60 (A)--V 2.57330 4.42056 61 (A)--V 2.67740 3.94583 62 (A)--V 2.86816 4.74720 63 (A)--V 2.98813 5.11263 64 (A)--V 3.06832 4.82877 65 (A)--V 3.77026 10.00093 66 (A)--V 3.82029 9.96399 67 (A)--V 4.04582 10.44945 68 (A)--V 4.33127 10.61492 Total kinetic energy from orbitals= 2.232248520938D+02 Exact polarizability: 31.423 0.000 32.369 -0.159 0.000 13.845 Approx polarizability: 39.903 0.000 52.797 1.053 0.000 18.992 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000068349 0.000001263 0.000006539 2 8 0.000007314 -0.000000608 -0.000002630 3 7 0.000030874 0.000009205 -0.000019807 4 1 0.000007267 -0.000005013 -0.000001175 5 1 -0.000007694 0.000001465 0.000001651 6 7 0.000031050 -0.000008999 0.000017113 7 1 0.000007137 0.000004682 0.000000499 8 1 -0.000007599 -0.000001995 -0.000002191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068349 RMS 0.000018060 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000068( 1) 0.000001( 9) 0.000007( 17) 2 O 0.000007( 2) -0.000001( 10) -0.000003( 18) 3 N 0.000031( 3) 0.000009( 11) -0.000020( 19) 4 H 0.000007( 4) -0.000005( 12) -0.000001( 20) 5 H -0.000008( 5) 0.000001( 13) 0.000002( 21) 6 N 0.000031( 6) -0.000009( 14) 0.000017( 22) 7 H 0.000007( 7) 0.000005( 15) 0.000000( 23) 8 H -0.000008( 8) -0.000002( 16) -0.000002( 24) ------------------------------------------------------------------------ Internal Forces: Max 0.000068349 RMS 0.000018060 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. 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 123.2644815318 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 68 RedAO= T NBF= 68 NBsUse= 68 1.00D-06 NBFU= 68 The nuclear repulsion energy is now 123.2644815326 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. Keep R1 integrals in memory in canonical form, NReq= 3442509. SCF Done: E(RB+HF-LYP) = -225.260513328 A.U. after 9 cycles Convg = 0.3685D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 68 NBasis= 68 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 68 NOA= 16 NOB= 16 NVA= 52 NVB= 52 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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. Store integrals in memory, NReq= 3183406. 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. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 5.07D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 25.88 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.10280 -14.35148 -14.34683 -10.30867 -1.03630 Alpha occ. eigenvalues -- -0.91484 -0.87601 -0.60510 -0.54173 -0.53020 Alpha occ. eigenvalues -- -0.46025 -0.41579 -0.40626 -0.27558 -0.27253 Alpha occ. eigenvalues -- -0.25008 Alpha virt. eigenvalues -- 0.05122 0.06267 0.12132 0.12698 0.15045 Alpha virt. eigenvalues -- 0.25435 0.33411 0.38602 0.56485 0.59848 Alpha virt. eigenvalues -- 0.60893 0.65160 0.68798 0.69666 0.73542 Alpha virt. eigenvalues -- 0.81422 0.81589 0.87708 0.88281 0.89400 Alpha virt. eigenvalues -- 0.91773 1.00118 1.04642 1.05359 1.09102 Alpha virt. eigenvalues -- 1.20944 1.34804 1.40826 1.41561 1.60628 Alpha virt. eigenvalues -- 1.73676 1.77724 1.80754 1.84437 1.85828 Alpha virt. eigenvalues -- 1.97814 2.02305 2.19718 2.20502 2.24145 Alpha virt. eigenvalues -- 2.33899 2.51136 2.53829 2.57336 2.67740 Alpha virt. eigenvalues -- 2.86816 2.98813 3.06831 3.77014 3.82040 Alpha virt. eigenvalues -- 4.04582 4.33127 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.156427 0.646338 0.301025 -0.013410 -0.013123 0.290866 2 O 0.646338 8.026404 -0.095893 0.003187 0.005947 -0.095755 3 N 0.301025 -0.095893 7.067397 0.291241 0.301772 -0.136019 4 H -0.013410 0.003187 0.291241 0.412610 -0.022246 0.004615 5 H -0.013123 0.005947 0.301772 -0.022246 0.375541 0.006677 6 N 0.290866 -0.095755 -0.136019 0.004615 0.006677 7.086195 7 H -0.012727 0.003187 0.004938 -0.001689 -0.000259 0.289956 8 H -0.012681 0.006706 0.006943 -0.000268 -0.000251 0.298430 7 8 1 C -0.012727 -0.012681 2 O 0.003187 0.006706 3 N 0.004938 0.006943 4 H -0.001689 -0.000268 5 H -0.000259 -0.000251 6 N 0.289956 0.298430 7 H 0.415993 -0.022918 8 H -0.022918 0.390253 Mulliken atomic charges: 1 1 C 0.657286 2 O -0.500122 3 N -0.741404 4 H 0.325960 5 H 0.345941 6 N -0.744965 7 H 0.323519 8 H 0.333786 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.657286 2 O -0.500122 3 N -0.069503 4 H 0.000000 5 H 0.000000 6 N -0.087661 7 H 0.000000 8 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.324118 2 O -0.783199 3 N -0.677187 4 H 0.197085 5 H 0.217738 6 N -0.675253 7 H 0.192050 8 H 0.204648 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.324118 2 O -0.783199 3 N -0.262364 4 H 0.000000 5 H 0.000000 6 N -0.278555 7 H 0.000000 8 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 245.5135 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1508 Y= -3.4913 Z= 0.0008 Tot= 3.4946 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.1872 YY= -24.6837 ZZ= -24.7162 XY= 0.0423 XZ= -3.1381 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.0085 YY= -2.4880 ZZ= -2.5205 XY= 0.0423 XZ= -3.1381 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6977 YYY= -12.3382 ZZZ= 0.0010 XYY= -0.1463 XXY= 0.2827 XXZ= 0.0081 XZZ= -0.0693 YZZ= 1.2775 YYZ= 0.0080 XYZ= 3.4988 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.5542 YYYY= -117.6578 ZZZZ= -23.0744 XXXY= 0.1954 XXXZ= -8.2841 YYYX= 0.0973 YYYZ= -0.0161 ZZZX= -2.8341 ZZZY= -0.0005 XXYY= -41.0832 XXZZ= -30.3758 YYZZ= -24.1673 XXYZ= 0.0093 YYXZ= -5.0693 ZZXY= 0.0316 N-N= 1.232644815326D+02 E-N=-7.738254982341D+02 KE= 2.232248703297D+02 Exact polarizability: 31.429 0.083 32.371 -0.160 0.024 13.844 Approx polarizability: 39.913 0.180 52.802 1.053 0.068 18.992 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003518368 -0.000068431 0.000039465 2 8 0.001297069 0.000014025 -0.000109859 3 7 0.001768553 0.000765263 0.000393755 4 1 -0.000294421 -0.000060032 -0.000148360 5 1 -0.000381644 -0.000055255 -0.000228086 6 7 0.001782582 -0.000716888 0.000439294 7 1 -0.000300138 0.000069371 -0.000149264 8 1 -0.000353632 0.000051946 -0.000236944 ------------------------------------------------------------------- Cartesian Forces: Max 0.003518368 RMS 0.000967102 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. 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 123.2644815318 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 68 RedAO= T NBF= 68 NBsUse= 68 1.00D-06 NBFU= 68 The nuclear repulsion energy is now 123.2644815311 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. Keep R1 integrals in memory in canonical form, NReq= 3442509. SCF Done: E(RB+HF-LYP) = -225.260513472 A.U. after 9 cycles Convg = 0.3685D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 68 NBasis= 68 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 68 NOA= 16 NOB= 16 NVA= 52 NVB= 52 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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. Store integrals in memory, NReq= 3183406. 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. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.54D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 25.88 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.10280 -14.35148 -14.34683 -10.30867 -1.03630 Alpha occ. eigenvalues -- -0.91484 -0.87601 -0.60510 -0.54173 -0.53020 Alpha occ. eigenvalues -- -0.46025 -0.41579 -0.40626 -0.27558 -0.27253 Alpha occ. eigenvalues -- -0.25008 Alpha virt. eigenvalues -- 0.05122 0.06267 0.12132 0.12698 0.15045 Alpha virt. eigenvalues -- 0.25435 0.33411 0.38602 0.56485 0.59848 Alpha virt. eigenvalues -- 0.60893 0.65160 0.68798 0.69666 0.73542 Alpha virt. eigenvalues -- 0.81422 0.81589 0.87708 0.88281 0.89400 Alpha virt. eigenvalues -- 0.91773 1.00118 1.04642 1.05359 1.09102 Alpha virt. eigenvalues -- 1.20944 1.34804 1.40826 1.41561 1.60628 Alpha virt. eigenvalues -- 1.73676 1.77724 1.80754 1.84437 1.85828 Alpha virt. eigenvalues -- 1.97814 2.02305 2.19718 2.20502 2.24145 Alpha virt. eigenvalues -- 2.33899 2.51136 2.53830 2.57336 2.67740 Alpha virt. eigenvalues -- 2.86816 2.98813 3.06831 3.77014 3.82040 Alpha virt. eigenvalues -- 4.04582 4.33127 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.156427 0.646338 0.290869 -0.012729 -0.012682 0.301023 2 O 0.646338 8.026404 -0.095757 0.003187 0.006707 -0.095890 3 N 0.290869 -0.095757 7.086192 0.289958 0.298431 -0.136019 4 H -0.012729 0.003187 0.289958 0.415993 -0.022919 0.004939 5 H -0.012682 0.006707 0.298431 -0.022919 0.390254 0.006943 6 N 0.301023 -0.095890 -0.136019 0.004939 0.006943 7.067399 7 H -0.013409 0.003188 0.004615 -0.001689 -0.000268 0.291239 8 H -0.013123 0.005947 0.006677 -0.000259 -0.000251 0.301771 7 8 1 C -0.013409 -0.013123 2 O 0.003188 0.005947 3 N 0.004615 0.006677 4 H -0.001689 -0.000259 5 H -0.000268 -0.000251 6 N 0.291239 0.301771 7 H 0.412609 -0.022245 8 H -0.022245 0.375540 Mulliken atomic charges: 1 1 C 0.657286 2 O -0.500122 3 N -0.744965 4 H 0.323519 5 H 0.333785 6 N -0.741404 7 H 0.325960 8 H 0.345942 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.657286 2 O -0.500122 3 N -0.087662 4 H 0.000000 5 H 0.000000 6 N -0.069502 7 H 0.000000 8 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.324118 2 O -0.783199 3 N -0.675256 4 H 0.192050 5 H 0.204647 6 N -0.677184 7 H 0.197086 8 H 0.217738 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.324118 2 O -0.783199 3 N -0.278559 4 H 0.000000 5 H 0.000000 6 N -0.262360 7 H 0.000000 8 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 245.5135 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1510 Y= -3.4913 Z= -0.0007 Tot= 3.4946 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.1872 YY= -24.6837 ZZ= -24.7162 XY= -0.0423 XZ= -3.1380 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.0085 YY= -2.4880 ZZ= -2.5205 XY= -0.0423 XZ= -3.1380 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6984 YYY= -12.3382 ZZZ= -0.0009 XYY= 0.1469 XXY= 0.2827 XXZ= -0.0077 XZZ= 0.0692 YZZ= 1.2775 YYZ= -0.0077 XYZ= 3.4988 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.5542 YYYY= -117.6578 ZZZZ= -23.0744 XXXY= -0.1956 XXXZ= -8.2840 YYYX= -0.0979 YYYZ= 0.0156 ZZZX= -2.8341 ZZZY= 0.0003 XXYY= -41.0832 XXZZ= -30.3758 YYZZ= -24.1673 XXYZ= -0.0095 YYXZ= -5.0693 ZZXY= -0.0316 N-N= 1.232644815311D+02 E-N=-7.738254988530D+02 KE= 2.232248703163D+02 Exact polarizability: 31.429 -0.083 32.371 -0.160 -0.024 13.844 Approx polarizability: 39.913 -0.180 52.802 1.053 -0.068 18.992 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003515332 -0.000068416 -0.000026522 2 8 -0.001295645 0.000014041 0.000104655 3 7 -0.001782678 -0.000717094 -0.000441961 4 1 0.000300494 0.000069514 0.000148608 5 1 0.000354193 0.000051858 0.000236436 6 7 -0.001768664 0.000765400 -0.000396466 7 1 0.000294779 -0.000060152 0.000147697 8 1 0.000382190 -0.000055151 0.000227553 ------------------------------------------------------------------- Cartesian Forces: Max 0.003515332 RMS 0.000966651 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. 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 123.2644815318 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 68 RedAO= T NBF= 68 NBsUse= 68 1.00D-06 NBFU= 68 The nuclear repulsion energy is now 123.2644815318 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. Keep R1 integrals in memory in canonical form, NReq= 3442509. SCF Done: E(RB+HF-LYP) = -225.263110570 A.U. after 9 cycles Convg = 0.6409D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 68 NBasis= 68 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 68 NOA= 16 NOB= 16 NVA= 52 NVB= 52 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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. Store integrals in memory, NReq= 3183406. 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. 2 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.60D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 25.85 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.10349 -14.34789 -14.34788 -10.30873 -1.03676 Alpha occ. eigenvalues -- -0.91397 -0.87487 -0.60398 -0.54005 -0.52911 Alpha occ. eigenvalues -- -0.45932 -0.41564 -0.40766 -0.27391 -0.27321 Alpha occ. eigenvalues -- -0.25084 Alpha virt. eigenvalues -- 0.05194 0.06566 0.12353 0.12899 0.15137 Alpha virt. eigenvalues -- 0.25512 0.33360 0.38673 0.56499 0.60014 Alpha virt. eigenvalues -- 0.60865 0.65265 0.68858 0.69808 0.73674 Alpha virt. eigenvalues -- 0.81457 0.81564 0.87919 0.88409 0.89503 Alpha virt. eigenvalues -- 0.91950 1.00093 1.04447 1.05300 1.09156 Alpha virt. eigenvalues -- 1.21013 1.34823 1.40904 1.41537 1.60604 Alpha virt. eigenvalues -- 1.73695 1.77818 1.80684 1.84365 1.85800 Alpha virt. eigenvalues -- 1.97769 2.02346 2.19841 2.20576 2.24230 Alpha virt. eigenvalues -- 2.34010 2.51202 2.53920 2.57418 2.67694 Alpha virt. eigenvalues -- 2.86808 2.98689 3.06813 3.77153 3.82165 Alpha virt. eigenvalues -- 4.04441 4.33133 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.152016 0.645471 0.299541 -0.012819 -0.013341 0.299538 2 O 0.645471 8.037451 -0.096250 0.003150 0.006294 -0.096248 3 N 0.299541 -0.096250 7.068924 0.292285 0.299968 -0.134786 4 H -0.012819 0.003150 0.292285 0.406850 -0.022456 0.004407 5 H -0.013341 0.006294 0.299968 -0.022456 0.385901 0.006836 6 N 0.299538 -0.096248 -0.134786 0.004407 0.006836 7.068927 7 H -0.012817 0.003151 0.004407 -0.001557 -0.000255 0.292283 8 H -0.013340 0.006293 0.006836 -0.000255 -0.000255 0.299968 7 8 1 C -0.012817 -0.013340 2 O 0.003151 0.006293 3 N 0.004407 0.006836 4 H -0.001557 -0.000255 5 H -0.000255 -0.000255 6 N 0.292283 0.299968 7 H 0.406850 -0.022456 8 H -0.022456 0.385900 Mulliken atomic charges: 1 1 C 0.655752 2 O -0.509312 3 N -0.740925 4 H 0.330396 5 H 0.337309 6 N -0.740925 7 H 0.330396 8 H 0.337309 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.655752 2 O -0.509312 3 N -0.073220 4 H 0.000000 5 H 0.000000 6 N -0.073219 7 H 0.000000 8 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.328221 2 O -0.795157 3 N -0.676867 4 H 0.201116 5 H 0.209217 6 N -0.676864 7 H 0.201117 8 H 0.209217 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.328221 2 O -0.795157 3 N -0.266534 4 H 0.000000 5 H 0.000000 6 N -0.266530 7 H 0.000000 8 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 245.4693 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -3.6463 Z= 0.0000 Tot= 3.6463 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.1610 YY= -24.6624 ZZ= -24.7043 XY= 0.0000 XZ= -3.1451 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.0149 YY= -2.4865 ZZ= -2.5284 XY= 0.0000 XZ= -3.1451 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0003 YYY= -12.8622 ZZZ= 0.0001 XYY= 0.0003 XXY= 0.0881 XXZ= 0.0002 XZZ= 0.0000 YZZ= 1.2014 YYZ= 0.0002 XYZ= 3.5197 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.5902 YYYY= -117.5709 ZZZZ= -23.0476 XXXY= -0.0001 XXXZ= -8.2856 YYYX= -0.0003 YYYZ= -0.0003 ZZZX= -2.8450 ZZZY= -0.0001 XXYY= -40.8739 XXZZ= -30.3386 YYZZ= -24.1314 XXYZ= -0.0001 YYXZ= -5.1168 ZZXY= 0.0000 N-N= 1.232644815318D+02 E-N=-7.738439932811D+02 KE= 2.232244157180D+02 Exact polarizability: 31.507 0.000 32.231 -0.135 0.000 13.820 Approx polarizability: 40.069 0.000 52.449 1.098 0.000 18.966 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001517 -0.003344357 0.000006480 2 8 0.000000697 0.002406053 -0.000002583 3 7 0.000719773 0.001054634 0.000446152 4 1 -0.000050803 -0.000316149 -0.000320372 5 1 -0.000011791 -0.000269384 -0.000043581 6 7 -0.000719849 0.001054759 -0.000448849 7 1 0.000051151 -0.000316269 0.000319700 8 1 0.000012340 -0.000269288 0.000043053 ------------------------------------------------------------------- Cartesian Forces: Max 0.003344357 RMS 0.000939738 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. 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 123.2644815318 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 68 RedAO= T NBF= 68 NBsUse= 68 1.00D-06 NBFU= 68 The nuclear repulsion energy is now 123.2644815318 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. Keep R1 integrals in memory in canonical form, NReq= 3442509. SCF Done: E(RB+HF-LYP) = -225.257919607 A.U. after 9 cycles Convg = 0.6557D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 68 NBasis= 68 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 68 NOA= 16 NOB= 16 NVA= 52 NVB= 52 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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. Store integrals in memory, NReq= 3183406. 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. 2 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.76D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 25.91 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.10213 -14.35041 -14.35041 -10.30860 -1.03584 Alpha occ. eigenvalues -- -0.91550 -0.87733 -0.60614 -0.54286 -0.53176 Alpha occ. eigenvalues -- -0.46132 -0.41594 -0.40487 -0.27608 -0.27296 Alpha occ. eigenvalues -- -0.24939 Alpha virt. eigenvalues -- 0.05087 0.05964 0.11946 0.12590 0.14793 Alpha virt. eigenvalues -- 0.25360 0.33465 0.38529 0.56473 0.59703 Alpha virt. eigenvalues -- 0.60902 0.65066 0.68842 0.69407 0.73420 Alpha virt. eigenvalues -- 0.81287 0.81696 0.87653 0.88159 0.89183 Alpha virt. eigenvalues -- 0.91558 1.00146 1.04836 1.05398 1.09061 Alpha virt. eigenvalues -- 1.20877 1.34783 1.40770 1.41562 1.60651 Alpha virt. eigenvalues -- 1.73659 1.77634 1.80820 1.84510 1.85853 Alpha virt. eigenvalues -- 1.97861 2.02262 2.19607 2.20427 2.24056 Alpha virt. eigenvalues -- 2.33784 2.51069 2.53750 2.57241 2.67786 Alpha virt. eigenvalues -- 2.86819 2.98939 3.06849 3.76899 3.81892 Alpha virt. eigenvalues -- 4.04722 4.33120 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.160674 0.647153 0.292477 -0.013326 -0.012489 0.292474 2 O 0.647153 8.015391 -0.095380 0.003224 0.006343 -0.095378 3 N 0.292477 -0.095380 7.084525 0.288813 0.300388 -0.137290 4 H -0.013326 0.003224 0.288813 0.421930 -0.022715 0.005156 5 H -0.012489 0.006343 0.300388 -0.022715 0.379720 0.006782 6 N 0.292474 -0.095378 -0.137290 0.005156 0.006782 7.084527 7 H -0.013324 0.003225 0.005155 -0.001829 -0.000272 0.288811 8 H -0.012488 0.006342 0.006782 -0.000272 -0.000247 0.300388 7 8 1 C -0.013324 -0.012488 2 O 0.003225 0.006342 3 N 0.005155 0.006782 4 H -0.001829 -0.000272 5 H -0.000272 -0.000247 6 N 0.288811 0.300388 7 H 0.421930 -0.022714 8 H -0.022714 0.379719 Mulliken atomic charges: 1 1 C 0.658848 2 O -0.490920 3 N -0.745471 4 H 0.319018 5 H 0.342489 6 N -0.745471 7 H 0.319019 8 H 0.342489 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.658848 2 O -0.490920 3 N -0.083965 4 H 0.000000 5 H 0.000000 6 N -0.083963 7 H 0.000000 8 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.320101 2 O -0.771189 3 N -0.675618 4 H 0.187910 5 H 0.213250 6 N -0.675615 7 H 0.187910 8 H 0.213251 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.320101 2 O -0.771189 3 N -0.274458 4 H 0.000000 5 H 0.000000 6 N -0.274454 7 H 0.000000 8 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 245.5575 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -3.3353 Z= 0.0000 Tot= 3.3353 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.2117 YY= -24.7064 ZZ= -24.7282 XY= 0.0000 XZ= -3.1309 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.0037 YY= -2.4910 ZZ= -2.5127 XY= 0.0000 XZ= -3.1309 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0003 YYY= -11.8105 ZZZ= 0.0001 XYY= 0.0003 XXY= 0.4791 XXZ= 0.0002 XZZ= 0.0000 YZZ= 1.3545 YYZ= 0.0002 XYZ= 3.4774 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.5002 YYYY= -117.7535 ZZZZ= -23.1015 XXXY= -0.0001 XXXZ= -8.2830 YYYX= -0.0003 YYYZ= -0.0002 ZZZX= -2.8229 ZZZY= -0.0001 XXYY= -41.2940 XXZZ= -30.4123 YYZZ= -24.2043 XXYZ= -0.0001 YYXZ= -5.0209 ZZXY= 0.0000 N-N= 1.232644815318D+02 E-N=-7.738069863931D+02 KE= 2.232252914165D+02 Exact polarizability: 31.342 0.000 32.511 -0.184 0.000 13.869 Approx polarizability: 39.743 0.000 53.157 1.009 0.000 19.019 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001519 0.003188763 0.000006464 2 8 0.000000728 -0.002347453 -0.000002622 3 7 -0.000735987 -0.000985731 -0.000498931 4 1 0.000059164 0.000306575 0.000328355 5 1 0.000005366 0.000258416 0.000048766 6 7 0.000735855 -0.000985513 0.000496251 7 1 -0.000058798 0.000306430 -0.000329001 8 1 -0.000004809 0.000258512 -0.000049280 ------------------------------------------------------------------- Cartesian Forces: Max 0.003188763 RMS 0.000907134 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. 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 123.2644815318 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 68 RedAO= T NBF= 68 NBsUse= 68 1.00D-06 NBFU= 68 The nuclear repulsion energy is now 123.2644815318 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. Keep R1 integrals in memory in canonical form, NReq= 3442509. SCF Done: E(RB+HF-LYP) = -225.260481989 A.U. after 8 cycles Convg = 0.4904D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 68 NBasis= 68 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 68 NOA= 16 NOB= 16 NVA= 52 NVB= 52 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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. Store integrals in memory, NReq= 3183406. 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. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.53D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 25.88 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.10280 -14.34930 -14.34898 -10.30867 -1.03629 Alpha occ. eigenvalues -- -0.91474 -0.87610 -0.60506 -0.54145 -0.53042 Alpha occ. eigenvalues -- -0.46032 -0.41578 -0.40627 -0.27467 -0.27340 Alpha occ. eigenvalues -- -0.25012 Alpha virt. eigenvalues -- 0.05141 0.06273 0.12163 0.12736 0.14953 Alpha virt. eigenvalues -- 0.25437 0.33412 0.38601 0.56481 0.59863 Alpha virt. eigenvalues -- 0.60884 0.65168 0.68849 0.69606 0.73549 Alpha virt. eigenvalues -- 0.81426 0.81583 0.87787 0.88297 0.89329 Alpha virt. eigenvalues -- 0.91752 1.00116 1.04642 1.05358 1.09101 Alpha virt. eigenvalues -- 1.20946 1.34802 1.40838 1.41550 1.60628 Alpha virt. eigenvalues -- 1.73678 1.77726 1.80753 1.84437 1.85827 Alpha virt. eigenvalues -- 1.97815 2.02304 2.19724 2.20502 2.24143 Alpha virt. eigenvalues -- 2.33897 2.51135 2.53835 2.57330 2.67740 Alpha virt. eigenvalues -- 2.86815 2.98813 3.06831 3.77026 3.82029 Alpha virt. eigenvalues -- 4.04582 4.33127 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.156342 0.646329 0.296467 -0.012968 -0.012733 0.295514 2 O 0.646329 8.026411 -0.095772 0.003234 0.006298 -0.095856 3 N 0.296467 -0.095772 7.072722 0.289862 0.299983 -0.136021 4 H -0.012968 0.003234 0.289862 0.418172 -0.022887 0.004733 5 H -0.012733 0.006298 0.299983 -0.022887 0.384016 0.006836 6 N 0.295514 -0.095856 -0.136021 0.004733 0.006836 7.080690 7 H -0.013169 0.003141 0.004812 -0.001689 -0.000260 0.291340 8 H -0.013088 0.006340 0.006782 -0.000267 -0.000251 0.300382 7 8 1 C -0.013169 -0.013088 2 O 0.003141 0.006340 3 N 0.004812 0.006782 4 H -0.001689 -0.000267 5 H -0.000260 -0.000251 6 N 0.291340 0.300382 7 H 0.410452 -0.022285 8 H -0.022285 0.381581 Mulliken atomic charges: 1 1 C 0.657307 2 O -0.500125 3 N -0.738835 4 H 0.321809 5 H 0.338998 6 N -0.747618 7 H 0.327658 8 H 0.340806 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.657307 2 O -0.500125 3 N -0.078028 4 H 0.000000 5 H 0.000000 6 N -0.079154 7 H 0.000000 8 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.324228 2 O -0.783207 3 N -0.672114 4 H 0.191729 5 H 0.210298 6 N -0.680518 7 H 0.197404 8 H 0.212180 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.324228 2 O -0.783207 3 N -0.270087 4 H 0.000000 5 H 0.000000 6 N -0.270934 7 H 0.000000 8 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 245.5129 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0009 Y= -3.4911 Z= -0.0665 Tot= 3.4917 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.1862 YY= -24.6839 ZZ= -24.7162 XY= -0.0069 XZ= -3.1382 YZ= 0.0141 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.0092 YY= -2.4884 ZZ= -2.5208 XY= -0.0069 XZ= -3.1382 YZ= 0.0141 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0202 YYY= -12.3378 ZZZ= -0.0771 XYY= 0.0316 XXY= 0.2832 XXZ= -0.0832 XZZ= -0.0021 YZZ= 1.2777 YYZ= -0.0823 XYZ= 3.4988 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.5440 YYYY= -117.6582 ZZZZ= -23.0745 XXXY= -0.0078 XXXZ= -8.2848 YYYX= -0.0711 YYYZ= 0.0343 ZZZX= -2.8343 ZZZY= 0.0214 XXYY= -41.0827 XXZZ= -30.3753 YYZZ= -24.1674 XXYZ= 0.0525 YYXZ= -5.0694 ZZXY= -0.0052 N-N= 1.232644815318D+02 E-N=-7.738255488181D+02 KE= 2.232248431611D+02 Exact polarizability: 31.423 0.024 32.369 -0.159 -0.024 13.844 Approx polarizability: 39.904 0.050 52.798 1.053 -0.039 18.992 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035133 -0.000069257 -0.000717076 2 8 -0.000057574 0.000008591 0.000764354 3 7 0.000054074 0.000306164 0.001013144 4 1 0.000047477 -0.000117558 -0.000491974 5 1 -0.000060916 -0.000024796 -0.000563064 6 7 0.000071642 -0.000242945 0.001060484 7 1 0.000037534 0.000130470 -0.000497059 8 1 -0.000057105 0.000009331 -0.000568809 ------------------------------------------------------------------- Cartesian Forces: Max 0.001060484 RMS 0.000437399 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. 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 123.2644815318 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 68 RedAO= T NBF= 68 NBsUse= 68 1.00D-06 NBFU= 68 The nuclear repulsion energy is now 123.2644815318 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. Keep R1 integrals in memory in canonical form, NReq= 3442509. SCF Done: E(RB+HF-LYP) = -225.260482033 A.U. after 8 cycles Convg = 0.4793D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 68 NBasis= 68 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 68 NOA= 16 NOB= 16 NVA= 52 NVB= 52 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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. Store integrals in memory, NReq= 3183406. 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. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 5.34D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 25.88 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.10280 -14.34930 -14.34898 -10.30867 -1.03629 Alpha occ. eigenvalues -- -0.91474 -0.87610 -0.60506 -0.54145 -0.53042 Alpha occ. eigenvalues -- -0.46032 -0.41578 -0.40627 -0.27467 -0.27340 Alpha occ. eigenvalues -- -0.25012 Alpha virt. eigenvalues -- 0.05141 0.06273 0.12163 0.12736 0.14953 Alpha virt. eigenvalues -- 0.25437 0.33412 0.38601 0.56481 0.59863 Alpha virt. eigenvalues -- 0.60884 0.65168 0.68849 0.69606 0.73549 Alpha virt. eigenvalues -- 0.81425 0.81583 0.87787 0.88297 0.89329 Alpha virt. eigenvalues -- 0.91752 1.00116 1.04642 1.05358 1.09101 Alpha virt. eigenvalues -- 1.20946 1.34802 1.40838 1.41550 1.60628 Alpha virt. eigenvalues -- 1.73678 1.77726 1.80753 1.84437 1.85827 Alpha virt. eigenvalues -- 1.97815 2.02304 2.19724 2.20502 2.24143 Alpha virt. eigenvalues -- 2.33897 2.51135 2.53835 2.57330 2.67740 Alpha virt. eigenvalues -- 2.86815 2.98813 3.06831 3.77026 3.82029 Alpha virt. eigenvalues -- 4.04582 4.33127 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.156343 0.646329 0.295516 -0.013171 -0.013089 0.296464 2 O 0.646329 8.026411 -0.095858 0.003141 0.006340 -0.095770 3 N 0.295516 -0.095858 7.080687 0.291341 0.300383 -0.136021 4 H -0.013171 0.003141 0.291341 0.410452 -0.022285 0.004813 5 H -0.013089 0.006340 0.300383 -0.022285 0.381582 0.006782 6 N 0.296464 -0.095770 -0.136021 0.004813 0.006782 7.072725 7 H -0.012966 0.003234 0.004732 -0.001689 -0.000267 0.289860 8 H -0.012733 0.006297 0.006836 -0.000260 -0.000251 0.299982 7 8 1 C -0.012966 -0.012733 2 O 0.003234 0.006297 3 N 0.004732 0.006836 4 H -0.001689 -0.000260 5 H -0.000267 -0.000251 6 N 0.289860 0.299982 7 H 0.418172 -0.022886 8 H -0.022886 0.384014 Mulliken atomic charges: 1 1 C 0.657307 2 O -0.500125 3 N -0.747618 4 H 0.327658 5 H 0.340805 6 N -0.738835 7 H 0.321810 8 H 0.338999 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.657307 2 O -0.500125 3 N -0.079155 4 H 0.000000 5 H 0.000000 6 N -0.078027 7 H 0.000000 8 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.324228 2 O -0.783207 3 N -0.680521 4 H 0.197404 5 H 0.212179 6 N -0.672111 7 H 0.191729 8 H 0.210299 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.324228 2 O -0.783207 3 N -0.270938 4 H 0.000000 5 H 0.000000 6 N -0.270082 7 H 0.000000 8 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 245.5129 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0007 Y= -3.4911 Z= 0.0665 Tot= 3.4917 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.1862 YY= -24.6839 ZZ= -24.7162 XY= 0.0068 XZ= -3.1382 YZ= -0.0143 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.0092 YY= -2.4884 ZZ= -2.5208 XY= 0.0068 XZ= -3.1382 YZ= -0.0143 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0196 YYY= -12.3378 ZZZ= 0.0773 XYY= -0.0310 XXY= 0.2832 XXZ= 0.0836 XZZ= 0.0020 YZZ= 1.2777 YYZ= 0.0826 XYZ= 3.4988 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.5440 YYYY= -117.6582 ZZZZ= -23.0745 XXXY= 0.0076 XXXZ= -8.2848 YYYX= 0.0706 YYYZ= -0.0348 ZZZX= -2.8343 ZZZY= -0.0215 XXYY= -41.0827 XXZZ= -30.3753 YYZZ= -24.1674 XXYZ= -0.0527 YYXZ= -5.0694 ZZXY= 0.0052 N-N= 1.232644815318D+02 E-N=-7.738255495391D+02 KE= 2.232248432761D+02 Exact polarizability: 31.423 -0.025 32.369 -0.159 0.024 13.844 Approx polarizability: 39.904 -0.050 52.798 1.053 0.039 18.992 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032097 -0.000069284 0.000730019 2 8 0.000058998 0.000008617 -0.000769559 3 7 -0.000071743 -0.000243119 -0.001063154 4 1 -0.000037178 0.000130604 0.000496387 5 1 0.000057663 0.000009236 0.000568277 6 7 -0.000054180 0.000306334 -0.001015853 7 1 -0.000047121 -0.000117688 0.000491328 8 1 0.000061464 -0.000024699 0.000562554 ------------------------------------------------------------------- Cartesian Forces: Max 0.001063154 RMS 0.000439096 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= 3 J= 1 Difference= 1.6593411977D-04 Isotropic polarizability= 25.88 Bohr**3. 1 2 3 1 0.314248D+02 2 -0.813437D-04 0.323696D+02 3 -0.159164D+00 0.000000D+00 0.138443D+02 Max difference between analytic and numerical dipole moments: I= 2 Difference= 4.3990143434D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 1 D= 4.8860735533D-04 Max difference in off-diagonal hyperpolarizabilities= 4.1237806709D-03 ZYX Final packed hyperpolarizability: K= 1 block: 1 1 0.474812D-03 K= 2 block: 1 2 1 0.437397D+02 2 0.212716D-02 -0.740552D+02 K= 3 block: 1 2 3 1 -0.524094D-03 2 0.129648D+02 0.190127D-03 3 -0.294983D-03 -0.128345D+02 -0.210601D-03 Full mass-weighted force constant matrix: Low frequencies --- -7.4158 -0.0003 0.0009 0.0010 12.4254 14.7167 Low frequencies --- 395.2482 456.7349 472.2957 Diagonal vibrational polarizability: 20.0989541 22.1194998 25.9474335 Diagonal vibrational hyperpolarizability: -0.0013646 -42.4857334 -0.0013852 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 -- 395.2479 456.7343 472.2955 Red. masses -- 1.0580 1.1661 2.3174 Frc consts -- 0.0974 0.1433 0.3046 IR Inten -- 69.9937 66.8899 2.5495 Raman Activ -- 2.4359 3.3361 0.8042 Depolar (P) -- 0.7478 0.7500 0.6479 Depolar (U) -- 0.8557 0.8571 0.7863 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.03 0.00 0.01 0.00 0.13 0.00 2 8 0.00 0.01 0.00 -0.02 0.00 0.05 0.00 0.14 0.00 3 7 0.02 -0.03 0.01 0.00 -0.04 -0.05 0.15 -0.10 -0.01 4 1 -0.05 0.24 0.53 -0.14 0.28 0.55 0.50 -0.11 -0.02 5 1 -0.01 0.05 -0.39 0.08 0.15 -0.25 -0.05 -0.43 0.06 6 7 -0.02 -0.03 -0.01 0.00 0.04 -0.05 -0.15 -0.10 0.01 7 1 0.05 0.24 -0.53 -0.14 -0.28 0.55 -0.50 -0.11 0.02 8 1 0.00 0.05 0.39 0.08 -0.15 -0.25 0.05 -0.43 -0.06 4 5 6 A A A Frequencies -- 556.3349 588.1883 629.4978 Red. masses -- 2.3107 1.5602 1.3076 Frc consts -- 0.4214 0.3180 0.3053 IR Inten -- 106.9901 221.7766 97.6243 Raman Activ -- 0.0229 3.0370 5.9188 Depolar (P) -- 0.7500 0.7500 0.3834 Depolar (U) -- 0.8571 0.8571 0.5542 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 -0.10 -0.07 0.00 0.09 0.00 -0.01 0.00 2 8 0.19 0.00 0.03 0.13 0.00 -0.01 0.00 0.00 0.00 3 7 -0.09 -0.12 -0.03 -0.02 -0.07 0.02 0.04 0.02 0.10 4 1 0.27 0.03 0.26 -0.11 -0.13 -0.11 -0.15 -0.20 -0.35 5 1 -0.06 -0.22 0.51 -0.24 -0.23 -0.58 -0.13 -0.08 -0.53 6 7 -0.09 0.12 -0.03 -0.02 0.07 0.02 -0.04 0.02 -0.10 7 1 0.27 -0.03 0.26 -0.11 0.13 -0.11 0.15 -0.20 0.35 8 1 -0.06 0.22 0.51 -0.24 0.23 -0.58 0.13 -0.08 0.53 7 8 9 A A A Frequencies -- 788.7193 954.9453 1064.5115 Red. masses -- 5.4623 3.9631 1.4467 Frc consts -- 2.0020 2.1293 0.9659 IR Inten -- 132.1634 6.2895 25.2191 Raman Activ -- 0.0013 9.9952 2.6687 Depolar (P) -- 0.7500 0.1466 0.7500 Depolar (U) -- 0.8571 0.2557 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.54 0.00 -0.12 0.00 -0.09 0.00 0.06 2 8 0.02 0.00 -0.17 0.00 -0.18 0.00 -0.02 0.00 -0.01 3 7 -0.03 -0.04 -0.17 0.27 0.12 0.00 0.03 0.10 -0.03 4 1 -0.12 0.01 -0.02 0.15 0.13 0.00 0.52 0.21 0.17 5 1 0.16 0.06 0.51 0.46 0.36 0.09 -0.23 -0.28 -0.08 6 7 -0.03 0.04 -0.17 -0.27 0.12 0.00 0.03 -0.10 -0.03 7 1 -0.12 -0.01 -0.02 -0.15 0.13 0.00 0.52 -0.21 0.17 8 1 0.16 -0.06 0.51 -0.46 0.36 -0.09 -0.23 0.28 -0.08 10 11 12 A A A Frequencies -- 1197.2557 1426.8287 1660.0857 Red. masses -- 1.5608 3.2423 1.1631 Frc consts -- 1.3182 3.8891 1.8885 IR Inten -- 3.4989 201.6354 0.0056 Raman Activ -- 8.0419 0.8519 5.7914 Depolar (P) -- 0.3038 0.7500 0.6930 Depolar (U) -- 0.4660 0.8571 0.8187 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.41 0.00 0.00 0.00 -0.05 0.00 2 8 0.00 0.13 0.00 -0.05 0.00 0.00 0.00 0.04 0.00 3 7 0.04 -0.10 0.00 -0.11 0.01 0.00 -0.06 -0.03 0.01 4 1 -0.46 -0.14 -0.07 -0.01 0.02 0.05 0.51 -0.07 -0.09 5 1 0.34 0.34 0.10 -0.43 -0.47 -0.02 0.18 0.39 -0.19 6 7 -0.04 -0.10 0.00 -0.11 -0.01 0.00 0.06 -0.03 -0.01 7 1 0.46 -0.14 0.07 -0.01 -0.02 0.05 -0.51 -0.07 0.09 8 1 -0.34 0.34 -0.10 -0.43 0.47 -0.02 -0.18 0.39 0.19 13 14 15 A A A Frequencies -- 1662.2929 1840.3547 3557.1142 Red. masses -- 1.2222 6.9922 1.0477 Frc consts -- 1.9897 13.9531 7.8104 IR Inten -- 180.4970 355.6870 33.4299 Raman Activ -- 4.7922 6.1968 16.6846 Depolar (P) -- 0.7500 0.1477 0.7500 Depolar (U) -- 0.8571 0.2574 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 0.03 0.00 0.61 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 -0.34 0.00 0.00 0.00 0.00 3 7 -0.07 -0.03 0.01 -0.03 -0.08 0.02 0.03 0.02 -0.02 4 1 0.51 -0.08 -0.09 0.01 -0.15 -0.13 0.01 -0.50 0.25 5 1 0.17 0.39 -0.21 0.24 0.38 -0.09 -0.36 0.24 0.06 6 7 -0.07 0.03 0.01 0.03 -0.08 -0.02 0.03 -0.02 -0.02 7 1 0.50 0.08 -0.09 -0.01 -0.15 0.13 0.01 0.50 0.25 8 1 0.16 -0.39 -0.21 -0.24 0.38 0.09 -0.36 -0.24 0.06 16 17 18 A A A Frequencies -- 3561.6433 3671.4434 3671.5793 Red. masses -- 1.0484 1.0990 1.0991 Frc consts -- 7.8356 8.7285 8.7297 IR Inten -- 1.6347 26.5171 21.9051 Raman Activ -- 177.0540 47.3925 61.8975 Depolar (P) -- 0.0907 0.7500 0.7269 Depolar (U) -- 0.1663 0.8571 0.8418 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 7 -0.03 -0.02 0.02 0.03 -0.05 0.01 -0.03 0.05 -0.01 4 1 -0.01 0.49 -0.25 0.00 0.39 -0.21 0.00 -0.37 0.20 5 1 0.36 -0.24 -0.06 -0.48 0.31 0.10 0.44 -0.29 -0.09 6 7 0.03 -0.02 -0.02 0.03 0.05 0.01 0.03 0.05 0.01 7 1 0.01 0.49 0.25 0.00 -0.36 -0.19 0.00 -0.40 -0.21 8 1 -0.36 -0.24 0.06 -0.45 -0.29 0.09 -0.48 -0.31 0.09 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 7 and mass 14.00307 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Molecular mass: 60.03236 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 162.95653 175.09725 334.63280 X 0.99965 0.00001 -0.02649 Y -0.00001 1.00000 0.00000 Z 0.02649 0.00000 0.99965 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.53151 0.49466 0.25883 Rotational constants (GHZ): 11.07499 10.30708 5.39320 Zero-point vibrational energy 168404.7 (Joules/Mol) 40.24970 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 568.67 657.14 679.53 800.44 846.27 (Kelvin) 905.71 1134.79 1373.95 1531.59 1722.58 2052.89 2388.49 2391.67 2647.86 5117.89 5124.40 5282.38 5282.58 Zero-point correction= 0.064142 (Hartree/Particle) Thermal correction to Energy= 0.068473 Thermal correction to Enthalpy= 0.069417 Thermal correction to Gibbs Free Energy= 0.037900 Sum of electronic and zero-point Energies= -225.196315 Sum of electronic and thermal Energies= -225.191985 Sum of electronic and thermal Enthalpies= -225.191040 Sum of electronic and thermal Free Energies= -225.222557 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 42.967 15.072 66.333 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.197 Rotational 0.889 2.981 23.772 Vibrational 41.190 9.110 4.364 Vibration 1 0.762 1.480 0.980 Vibration 2 0.815 1.346 0.776 Vibration 3 0.829 1.312 0.731 Vibration 4 0.912 1.126 0.531 Vibration 5 0.945 1.057 0.470 Q Log10(Q) Ln(Q) Total Bot 0.369119D-17 -17.432834 -40.140583 Total V=0 0.117589D+13 12.070365 27.793043 Vib (Bot) 0.577201D-29 -29.238673 -67.324533 Vib (Bot) 1 0.452511D+00 -0.344371 -0.792942 Vib (Bot) 2 0.373405D+00 -0.427820 -0.985093 Vib (Bot) 3 0.356446D+00 -0.448007 -1.031573 Vib (Bot) 4 0.280365D+00 -0.552276 -1.271664 Vib (Bot) 5 0.256943D+00 -0.590164 -1.358902 Vib (V=0) 0.183876D+01 0.264526 0.609093 Vib (V=0) 1 0.117436D+01 0.069803 0.160727 Vib (V=0) 2 0.112404D+01 0.050783 0.116933 Vib (V=0) 3 0.111405D+01 0.046903 0.107999 Vib (V=0) 4 0.107324D+01 0.030697 0.070682 Vib (V=0) 5 0.106216D+01 0.026188 0.060301 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.182824D+08 7.262033 16.721450 Rotational 0.349789D+05 4.543806 10.462500 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000068349 0.000001263 0.000006539 2 8 0.000007314 -0.000000608 -0.000002630 3 7 0.000030874 0.000009205 -0.000019807 4 1 0.000007267 -0.000005013 -0.000001175 5 1 -0.000007694 0.000001465 0.000001651 6 7 0.000031050 -0.000008999 0.000017113 7 1 0.000007137 0.000004682 0.000000499 8 1 -0.000007599 -0.000001995 -0.000002191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068349 RMS 0.000018060 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000068( 1) 0.000001( 9) 0.000007( 17) 2 O 0.000007( 2) -0.000001( 10) -0.000003( 18) 3 N 0.000031( 3) 0.000009( 11) -0.000020( 19) 4 H 0.000007( 4) -0.000005( 12) -0.000001( 20) 5 H -0.000008( 5) 0.000001( 13) 0.000002( 21) 6 N 0.000031( 6) -0.000009( 14) 0.000017( 22) 7 H 0.000007( 7) 0.000005( 15) 0.000000( 23) 8 H -0.000008( 8) -0.000002( 16) -0.000002( 24) ------------------------------------------------------------------------ Internal Forces: Max 0.000068349 RMS 0.000018060 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 --- 0.00640 0.01289 0.01925 0.02447 0.04161 Eigenvalues --- 0.04768 0.09124 0.09804 0.19785 0.22364 Eigenvalues --- 0.30262 0.37363 0.57598 0.94037 1.03210 Eigenvalues --- 1.08417 1.16685 1.65346 Angle between quadratic step and forces= 71.49 degrees. Linear search not attempted -- first point. TrRot= -0.000007 -0.000002 0.000003 0.000000 0.000002 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.27389 -0.00007 0.00000 -0.00009 -0.00010 0.27379 Y1 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00003 Z1 -0.00007 0.00001 0.00000 0.00003 0.00003 -0.00004 X2 2.57946 0.00001 0.00000 -0.00007 -0.00008 2.57938 Y2 -0.00020 0.00000 0.00000 0.00000 -0.00001 -0.00021 Z2 -0.00043 0.00000 0.00000 -0.00001 -0.00001 -0.00045 X3 -1.16575 0.00003 0.00000 0.00007 0.00006 -1.16569 Y3 2.19933 0.00001 0.00000 0.00007 0.00006 2.19939 Z3 -0.06073 -0.00002 0.00000 -0.00016 -0.00015 -0.06088 X4 -2.85189 0.00001 0.00000 0.00002 0.00001 -2.85187 Y4 2.16287 -0.00001 0.00000 -0.00004 -0.00004 2.16283 Z4 0.84402 0.00000 0.00000 -0.00025 -0.00024 0.84378 X5 -0.12560 -0.00001 0.00000 0.00002 0.00001 -0.12559 Y5 3.75841 0.00000 0.00000 -0.00003 -0.00003 3.75838 Z5 0.31829 0.00000 0.00000 0.00035 0.00036 0.31864 X6 -1.16607 0.00003 0.00000 0.00006 0.00006 -1.16602 Y6 -2.19914 -0.00001 0.00000 -0.00007 -0.00007 -2.19921 Z6 0.06113 0.00002 0.00000 0.00017 0.00017 0.06130 X7 -2.85254 0.00001 0.00000 0.00003 0.00002 -2.85252 Y7 -2.16243 0.00000 0.00000 0.00006 0.00006 -2.16238 Z7 -0.84300 0.00000 0.00000 0.00023 0.00023 -0.84276 X8 -0.12631 -0.00001 0.00000 0.00003 0.00002 -0.12630 Y8 -3.75841 0.00000 0.00000 0.00004 0.00004 -3.75837 Z8 -0.31820 0.00000 0.00000 -0.00039 -0.00039 -0.31859 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000386 0.001800 YES RMS Displacement 0.000142 0.001200 YES Predicted change in Energy=-9.789294D-09 Optimization completed. -- Stationary point found. 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00199,0.00000219|||@ I DON'T PRETEND TO UNDERSTAND THE UNIVERSE -- IT'S A GREAT DEAL BIGGER THAN I AM. -- ATTR. TO WILLIAM ALLINGHAM (1828-89) Job cpu time: 0 days 0 hours 13 minutes 39.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Fri Dec 17 07:16:14 2010.