Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/54325/Gau-18868.inp" -scrdir="/scratch/webmo-13362/54325/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 18869. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), 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 FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 22-Jan-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------- CH4ON2 Urea C2 (nonplanar) -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C N 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 N 1 B4 2 A3 3 D2 0 H 5 B5 1 A4 2 D3 0 H 5 B6 1 A5 2 D4 0 O 1 B7 2 A6 3 D5 0 Variables: B1 1.37849 B2 1.06639 B3 1.02956 B4 1.37849 B5 1.02956 B6 1.06639 B7 1.2234 A1 121.44433 A2 115.8021 A3 114.84594 A4 115.8021 A5 121.44433 A6 122.57703 D1 -141.76492 D2 -22.68799 D3 -164.45292 D4 -22.68799 D5 157.312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3785 estimate D2E/DX2 ! ! R2 R(1,5) 1.3785 estimate D2E/DX2 ! ! R3 R(1,8) 1.2234 estimate D2E/DX2 ! ! R4 R(2,3) 1.0664 estimate D2E/DX2 ! ! R5 R(2,4) 1.0296 estimate D2E/DX2 ! ! R6 R(5,6) 1.0296 estimate D2E/DX2 ! ! R7 R(5,7) 1.0664 estimate D2E/DX2 ! ! A1 A(2,1,5) 114.8459 estimate D2E/DX2 ! ! A2 A(2,1,8) 122.577 estimate D2E/DX2 ! ! A3 A(5,1,8) 122.577 estimate D2E/DX2 ! ! A4 A(1,2,3) 121.4443 estimate D2E/DX2 ! ! A5 A(1,2,4) 115.8021 estimate D2E/DX2 ! ! A6 A(3,2,4) 112.1019 estimate D2E/DX2 ! ! A7 A(1,5,6) 115.8021 estimate D2E/DX2 ! ! A8 A(1,5,7) 121.4443 estimate D2E/DX2 ! ! A9 A(6,5,7) 112.1019 estimate D2E/DX2 ! ! D1 D(5,1,2,3) -22.688 estimate D2E/DX2 ! ! D2 D(5,1,2,4) -164.4529 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 157.312 estimate D2E/DX2 ! ! D4 D(8,1,2,4) 15.5471 estimate D2E/DX2 ! ! D5 D(2,1,5,6) -164.4529 estimate D2E/DX2 ! ! D6 D(2,1,5,7) -22.688 estimate D2E/DX2 ! ! D7 D(8,1,5,6) 15.5471 estimate D2E/DX2 ! ! D8 D(8,1,5,7) 157.312 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 34 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 7 0 0.000000 0.000000 1.378485 3 1 0 0.909784 0.000000 1.934786 4 1 0 -0.728075 -0.573661 1.826618 5 7 0 1.154098 0.482486 -0.579212 6 1 0 1.087270 0.723827 -1.577856 7 1 0 1.809894 1.136996 -0.051267 8 8 0 -0.951144 -0.397638 -0.658717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.378485 0.000000 3 H 2.138014 1.066385 0.000000 4 H 2.048344 1.029564 1.738784 0.000000 5 N 1.378485 2.323212 2.571511 3.232033 0.000000 6 H 2.048344 3.232033 3.590834 4.070552 1.029564 7 H 2.138014 2.571511 2.459140 3.590834 1.066385 8 O 1.223396 2.283196 3.216741 2.501526 2.283196 6 7 8 6 H 0.000000 7 H 1.738784 0.000000 8 O 2.501526 3.216741 0.000000 Stoichiometry CH4N2O Framework group C2[C2(CO),X(H4N2)] Deg. of freedom 9 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.142628 2 7 0 0.000000 -1.161606 -0.599594 3 1 0 -0.350915 -1.178431 -1.606447 4 1 0 -0.248442 -2.020056 -0.088377 5 7 0 0.000000 1.161606 -0.599594 6 1 0 0.248442 2.020056 -0.088377 7 1 0 0.350915 1.178431 -1.606447 8 8 0 0.000000 0.000000 1.366024 --------------------------------------------------------------------- Rotational constants (GHZ): 11.1091247 10.2747791 5.3721595 Standard basis: 6-31G(d) (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 31 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 31 symmetry adapted basis functions of B symmetry. 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 122.7797269711 Hartrees. NAtoms= 8 NActive= 8 NUniq= 5 SFac= 2.56D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.27D-03 NBF= 37 31 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 37 31 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (B) (A) (A) (A) (B) (A) (B) (A) (A) (B) (B) (B) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=4170075. 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(RB3LYP) = -225.254091286 A.U. after 13 cycles NFock= 13 Conv=0.34D-08 -V/T= 2.0100 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.09482 -14.35410 -14.35409 -10.30685 -1.03005 Alpha occ. eigenvalues -- -0.90530 -0.86627 -0.60686 -0.53525 -0.51813 Alpha occ. eigenvalues -- -0.45816 -0.41349 -0.39860 -0.26848 -0.26236 Alpha occ. eigenvalues -- -0.24685 Alpha virt. eigenvalues -- 0.04908 0.05789 0.11049 0.11230 0.14076 Alpha virt. eigenvalues -- 0.26615 0.33584 0.40829 0.56802 0.58182 Alpha virt. eigenvalues -- 0.60317 0.64991 0.68812 0.70129 0.73776 Alpha virt. eigenvalues -- 0.79094 0.82633 0.85543 0.85619 0.87742 Alpha virt. eigenvalues -- 0.90232 1.05109 1.05203 1.07279 1.14136 Alpha virt. eigenvalues -- 1.20293 1.36014 1.38944 1.43511 1.61851 Alpha virt. eigenvalues -- 1.73907 1.76765 1.82032 1.84995 1.85376 Alpha virt. eigenvalues -- 1.98488 2.03140 2.16144 2.16253 2.23305 Alpha virt. eigenvalues -- 2.29765 2.49760 2.55795 2.57821 2.68001 Alpha virt. eigenvalues -- 2.88641 3.01274 3.07670 3.75093 3.81254 Alpha virt. eigenvalues -- 4.06254 4.35562 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.117181 0.282603 -0.009128 -0.011497 0.282603 -0.011497 2 N 0.282603 7.112174 0.280530 0.299113 -0.134421 0.006178 3 H -0.009128 0.280530 0.430686 -0.023326 0.004296 -0.000223 4 H -0.011497 0.299113 -0.023326 0.382949 0.006178 -0.000199 5 N 0.282603 -0.134421 0.004296 0.006178 7.112174 0.299113 6 H -0.011497 0.006178 -0.000223 -0.000199 0.299113 0.382949 7 H -0.009128 0.004296 -0.001147 -0.000223 0.280530 -0.023326 8 O 0.651480 -0.096992 0.003205 0.005296 -0.096992 0.005296 7 8 1 C -0.009128 0.651480 2 N 0.004296 -0.096992 3 H -0.001147 0.003205 4 H -0.000223 0.005296 5 N 0.280530 -0.096992 6 H -0.023326 0.005296 7 H 0.430686 0.003205 8 O 0.003205 8.039554 Mulliken charges: 1 1 C 0.707385 2 N -0.753481 3 H 0.315107 4 H 0.341709 5 N -0.753481 6 H 0.341709 7 H 0.315107 8 O -0.514053 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.707385 2 N -0.096666 5 N -0.096666 8 O -0.514053 Electronic spatial extent (au): = 246.8494 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -3.9618 Tot= 3.9618 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.7830 YY= -16.9156 ZZ= -23.9396 XY= 3.3593 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9036 YY= 4.9638 ZZ= -2.0602 XY= 3.3593 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -14.5271 XYY= 0.0000 XXY= 0.0000 XXZ= 1.3055 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.5952 XYZ= -2.8132 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.8352 YYYY= -105.7044 ZZZZ= -115.1320 XXXY= -1.9254 XXXZ= 0.0000 YYYX= 7.7881 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -30.1267 XXZZ= -24.5622 YYZZ= -40.0955 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 3.0348 N-N= 1.227797269711D+02 E-N=-7.728129187312D+02 KE= 2.230169079016D+02 Symmetry A KE= 1.574226638278D+02 Symmetry B KE= 6.559424407378D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005857176 -0.002448668 -0.004056402 2 7 0.023237737 -0.006365261 0.040393073 3 1 -0.031974000 -0.000092309 -0.024997985 4 1 0.009253179 0.008464150 -0.011309194 5 7 0.035455225 0.030902611 0.000254878 6 1 -0.003257651 -0.005957643 0.015461411 7 1 -0.027654681 -0.024836230 -0.016298000 8 8 0.000797368 0.000333350 0.000552219 ------------------------------------------------------------------- Cartesian Forces: Max 0.040393073 RMS 0.018648993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040318848 RMS 0.012873937 Search for a local minimum. Step number 1 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01976 0.01976 0.01976 0.03409 0.03409 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.25000 Eigenvalues --- 0.25000 0.37691 0.37691 0.42847 0.42847 Eigenvalues --- 0.49380 0.49380 0.93894 RFO step: Lambda=-1.08619663D-02 EMin= 1.97637762D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03769998 RMS(Int)= 0.00114693 Iteration 2 RMS(Cart)= 0.00116855 RMS(Int)= 0.00052966 Iteration 3 RMS(Cart)= 0.00000208 RMS(Int)= 0.00052966 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052966 ClnCor: largest displacement from symmetrization is 9.47D-11 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60496 0.00409 0.00000 0.00810 0.00810 2.61306 R2 2.60496 0.00409 0.00000 0.00810 0.00810 2.61306 R3 2.31188 -0.00103 0.00000 -0.00108 -0.00108 2.31080 R4 2.01518 -0.04032 0.00000 -0.10398 -0.10398 1.91120 R5 1.94559 -0.01618 0.00000 -0.03683 -0.03683 1.90876 R6 1.94559 -0.01618 0.00000 -0.03683 -0.03683 1.90876 R7 2.01518 -0.04032 0.00000 -0.10398 -0.10398 1.91120 A1 2.00444 -0.00185 0.00000 -0.00708 -0.00708 1.99736 A2 2.13937 0.00092 0.00000 0.00354 0.00354 2.14292 A3 2.13937 0.00092 0.00000 0.00354 0.00354 2.14292 A4 2.11960 -0.00458 0.00000 -0.03363 -0.03451 2.08510 A5 2.02113 -0.00430 0.00000 -0.03217 -0.03307 1.98806 A6 1.95655 0.00599 0.00000 0.02651 0.02536 1.98190 A7 2.02113 -0.00430 0.00000 -0.03217 -0.03307 1.98806 A8 2.11960 -0.00458 0.00000 -0.03363 -0.03451 2.08510 A9 1.95655 0.00599 0.00000 0.02651 0.02536 1.98190 D1 -0.39598 -0.00162 0.00000 -0.04057 -0.04024 -0.43622 D2 -2.87024 0.00073 0.00000 0.01165 0.01131 -2.85893 D3 2.74561 -0.00162 0.00000 -0.04057 -0.04024 2.70538 D4 0.27135 0.00073 0.00000 0.01165 0.01131 0.28266 D5 -2.87024 0.00073 0.00000 0.01165 0.01131 -2.85893 D6 -0.39598 -0.00162 0.00000 -0.04057 -0.04024 -0.43622 D7 0.27135 0.00073 0.00000 0.01165 0.01131 0.28266 D8 2.74561 -0.00162 0.00000 -0.04057 -0.04024 2.70538 Item Value Threshold Converged? Maximum Force 0.040319 0.000450 NO RMS Force 0.012874 0.000300 NO Maximum Displacement 0.098989 0.001800 NO RMS Displacement 0.037632 0.001200 NO Predicted change in Energy=-5.624933D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011593 0.004847 0.008029 2 7 0 0.012117 0.016358 1.390750 3 1 0 0.891941 -0.019176 1.888247 4 1 0 -0.709331 -0.556388 1.805144 5 7 0 1.175165 0.480000 -0.568495 6 1 0 1.081937 0.712161 -1.547095 7 1 0 1.757511 1.126814 -0.053362 8 8 0 -0.939106 -0.392605 -0.650380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.382769 0.000000 3 H 2.076249 1.011363 0.000000 4 H 2.016020 1.010073 1.691027 0.000000 5 N 1.382769 2.325142 2.522890 3.203059 0.000000 6 H 2.016020 3.203059 3.517460 4.006914 1.010073 7 H 2.076249 2.522890 2.415026 3.517460 1.011363 8 O 1.222825 2.288731 3.152270 2.471684 2.288731 6 7 8 6 H 0.000000 7 H 1.691027 0.000000 8 O 2.471684 3.152270 0.000000 Stoichiometry CH4N2O Framework group C2[C2(CO),X(H4N2)] Deg. of freedom 9 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.141436 2 7 0 0.000000 -1.162571 -0.607215 3 1 0 -0.372035 -1.148772 -1.547564 4 1 0 -0.257552 -1.986833 -0.083282 5 7 0 0.000000 1.162571 -0.607215 6 1 0 0.257552 1.986833 -0.083282 7 1 0 0.372035 1.148772 -1.547564 8 8 0 0.000000 0.000000 1.364261 --------------------------------------------------------------------- Rotational constants (GHZ): 11.1458437 10.3387952 5.4023678 Standard basis: 6-31G(d) (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 31 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 31 symmetry adapted basis functions of B symmetry. 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 123.4726487810 Hartrees. NAtoms= 8 NActive= 8 NUniq= 5 SFac= 2.56D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.38D-03 NBF= 37 31 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 37 31 Initial guess from the checkpoint file: "/scratch/webmo-13362/54325/Gau-18869.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 0.002063 Ang= 0.24 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) 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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=4170075. 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(RB3LYP) = -225.259998506 A.U. after 12 cycles NFock= 12 Conv=0.69D-08 -V/T= 2.0090 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005242149 -0.002191548 -0.003630463 2 7 0.000776438 0.000938245 0.006309126 3 1 0.001420575 -0.000348244 -0.001400304 4 1 -0.001680712 -0.000086164 -0.001307252 5 7 0.005918515 0.001860667 -0.001672520 6 1 -0.001489097 -0.001239015 -0.000888007 7 1 -0.001051617 0.000502492 0.001655827 8 8 0.001348048 0.000563569 0.000933594 ------------------------------------------------------------------- Cartesian Forces: Max 0.006309126 RMS 0.002486034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003604036 RMS 0.001560885 Search for a local minimum. Step number 2 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.91D-03 DEPred=-5.62D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.93D-01 DXNew= 5.0454D-01 5.8006D-01 Trust test= 1.05D+00 RLast= 1.93D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01958 0.01976 0.01976 0.03781 0.03807 Eigenvalues --- 0.15068 0.16000 0.16000 0.16001 0.24945 Eigenvalues --- 0.25000 0.37691 0.39433 0.42847 0.43579 Eigenvalues --- 0.49380 0.50093 0.93909 RFO step: Lambda=-3.40668067D-04 EMin= 1.95843265D-02 Quartic linear search produced a step of 0.03170. Iteration 1 RMS(Cart)= 0.02039338 RMS(Int)= 0.00040745 Iteration 2 RMS(Cart)= 0.00036112 RMS(Int)= 0.00009996 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00009996 ClnCor: largest displacement from symmetrization is 1.47D-13 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61306 0.00360 0.00026 0.00746 0.00771 2.62077 R2 2.61306 0.00360 0.00026 0.00746 0.00771 2.62077 R3 2.31080 -0.00173 -0.00003 -0.00190 -0.00193 2.30887 R4 1.91120 0.00056 -0.00330 0.00248 -0.00082 1.91038 R5 1.90876 0.00071 -0.00117 0.00203 0.00086 1.90962 R6 1.90876 0.00071 -0.00117 0.00203 0.00086 1.90962 R7 1.91120 0.00056 -0.00330 0.00248 -0.00082 1.91038 A1 1.99736 -0.00102 -0.00022 -0.00413 -0.00435 1.99300 A2 2.14292 0.00051 0.00011 0.00206 0.00218 2.14509 A3 2.14292 0.00051 0.00011 0.00206 0.00218 2.14509 A4 2.08510 -0.00196 -0.00109 -0.01446 -0.01571 2.06939 A5 1.98806 -0.00155 -0.00105 -0.01193 -0.01315 1.97491 A6 1.98190 0.00229 0.00080 0.01117 0.01175 1.99365 A7 1.98806 -0.00155 -0.00105 -0.01193 -0.01315 1.97491 A8 2.08510 -0.00196 -0.00109 -0.01446 -0.01571 2.06939 A9 1.98190 0.00229 0.00080 0.01117 0.01175 1.99365 D1 -0.43622 -0.00088 -0.00128 -0.03438 -0.03559 -0.47180 D2 -2.85893 -0.00020 0.00036 -0.01857 -0.01827 -2.87720 D3 2.70538 -0.00088 -0.00128 -0.03438 -0.03559 2.66979 D4 0.28266 -0.00020 0.00036 -0.01857 -0.01827 0.26439 D5 -2.85893 -0.00020 0.00036 -0.01857 -0.01827 -2.87720 D6 -0.43622 -0.00088 -0.00128 -0.03438 -0.03559 -0.47180 D7 0.28266 -0.00020 0.00036 -0.01857 -0.01827 0.26439 D8 2.70538 -0.00088 -0.00128 -0.03438 -0.03559 2.66979 Item Value Threshold Converged? Maximum Force 0.003604 0.000450 NO RMS Force 0.001561 0.000300 NO Maximum Displacement 0.052806 0.001800 NO RMS Displacement 0.020445 0.001200 NO Predicted change in Energy=-1.880921D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013961 0.005837 0.009669 2 7 0 0.016607 0.020163 1.396444 3 1 0 0.902439 -0.047120 1.878890 4 1 0 -0.719644 -0.541467 1.801015 5 7 0 1.182792 0.481262 -0.565797 6 1 0 1.083867 0.693735 -1.548771 7 1 0 1.737748 1.150884 -0.050422 8 8 0 -0.935943 -0.391283 -0.648190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.386851 0.000000 3 H 2.070311 1.010931 0.000000 4 H 2.011625 1.010530 1.697527 0.000000 5 N 1.386851 2.328731 2.516800 3.204221 0.000000 6 H 2.011625 3.204221 3.511502 3.999930 1.010530 7 H 2.070311 2.516800 2.419753 3.511502 1.010931 8 O 1.221803 2.292851 3.143920 2.463320 2.292851 6 7 8 6 H 0.000000 7 H 1.697527 0.000000 8 O 2.463320 3.143920 0.000000 Stoichiometry CH4N2O Framework group C2[C2(CO),X(H4N2)] Deg. of freedom 9 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.142678 2 7 0 0.000000 -1.164366 -0.610720 3 1 0 -0.403526 -1.140600 -1.537317 4 1 0 -0.242800 -1.985172 -0.073603 5 7 0 0.000000 1.164366 -0.610720 6 1 0 0.242800 1.985172 -0.073603 7 1 0 0.403526 1.140600 -1.537317 8 8 0 0.000000 0.000000 1.364481 --------------------------------------------------------------------- Rotational constants (GHZ): 11.1201577 10.3176297 5.3944552 Standard basis: 6-31G(d) (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 31 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 31 symmetry adapted basis functions of B symmetry. 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 123.3701128192 Hartrees. NAtoms= 8 NActive= 8 NUniq= 5 SFac= 2.56D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.46D-03 NBF= 37 31 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 37 31 Initial guess from the checkpoint file: "/scratch/webmo-13362/54325/Gau-18869.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000346 Ang= 0.04 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) 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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=4170075. 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(RB3LYP) = -225.260270145 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002566034 -0.001072763 -0.001777113 2 7 -0.000157179 0.001271092 0.001553348 3 1 0.001055877 -0.000824065 -0.000049616 4 1 -0.000558075 -0.000202555 -0.000160897 5 7 0.001910065 -0.000538275 -0.000339382 6 1 -0.000353655 -0.000178605 -0.000470524 7 1 -0.000237451 0.001166219 0.000616419 8 8 0.000906450 0.000378953 0.000627764 ------------------------------------------------------------------- Cartesian Forces: Max 0.002566034 RMS 0.001014662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001343696 RMS 0.000710689 Search for a local minimum. Step number 3 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -2.72D-04 DEPred=-1.88D-04 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 8.76D-02 DXNew= 8.4853D-01 2.6276D-01 Trust test= 1.44D+00 RLast= 8.76D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01139 0.01976 0.01976 0.03590 0.03978 Eigenvalues --- 0.15338 0.16000 0.16000 0.16556 0.24696 Eigenvalues --- 0.25000 0.37691 0.40781 0.42847 0.44101 Eigenvalues --- 0.47432 0.49380 0.93314 RFO step: Lambda=-9.96287508D-05 EMin= 1.13919130D-02 Quartic linear search produced a step of 0.98442. Iteration 1 RMS(Cart)= 0.03356322 RMS(Int)= 0.00117189 Iteration 2 RMS(Cart)= 0.00102053 RMS(Int)= 0.00032771 Iteration 3 RMS(Cart)= 0.00000093 RMS(Int)= 0.00032771 ClnCor: largest displacement from symmetrization is 1.45D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62077 0.00134 0.00759 0.00006 0.00765 2.62842 R2 2.62077 0.00134 0.00759 0.00006 0.00765 2.62842 R3 2.30887 -0.00117 -0.00190 -0.00108 -0.00298 2.30589 R4 1.91038 0.00096 -0.00080 0.00276 0.00195 1.91234 R5 1.90962 0.00046 0.00085 0.00046 0.00131 1.91094 R6 1.90962 0.00046 0.00085 0.00046 0.00131 1.91094 R7 1.91038 0.00096 -0.00080 0.00276 0.00195 1.91234 A1 1.99300 -0.00068 -0.00429 -0.00240 -0.00668 1.98632 A2 2.14509 0.00034 0.00214 0.00120 0.00334 2.14843 A3 2.14509 0.00034 0.00214 0.00120 0.00334 2.14843 A4 2.06939 -0.00080 -0.01547 -0.00464 -0.02062 2.04877 A5 1.97491 -0.00038 -0.01294 -0.00152 -0.01500 1.95991 A6 1.99365 0.00044 0.01157 -0.00962 0.00122 1.99488 A7 1.97491 -0.00038 -0.01294 -0.00152 -0.01500 1.95991 A8 2.06939 -0.00080 -0.01547 -0.00464 -0.02062 2.04877 A9 1.99365 0.00044 0.01157 -0.00962 0.00122 1.99488 D1 -0.47180 -0.00075 -0.03503 -0.02961 -0.06441 -0.53622 D2 -2.87720 -0.00002 -0.01799 -0.00574 -0.02396 -2.90116 D3 2.66979 -0.00075 -0.03503 -0.02961 -0.06441 2.60537 D4 0.26439 -0.00002 -0.01799 -0.00574 -0.02396 0.24043 D5 -2.87720 -0.00002 -0.01799 -0.00574 -0.02396 -2.90116 D6 -0.47180 -0.00075 -0.03503 -0.02961 -0.06441 -0.53622 D7 0.26439 -0.00002 -0.01799 -0.00574 -0.02396 0.24043 D8 2.66979 -0.00075 -0.03503 -0.02961 -0.06441 2.60537 Item Value Threshold Converged? Maximum Force 0.001344 0.000450 NO RMS Force 0.000711 0.000300 NO Maximum Displacement 0.095770 0.001800 NO RMS Displacement 0.033658 0.001200 NO Predicted change in Energy=-1.370009D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018026 0.007536 0.012484 2 7 0 0.023225 0.027941 1.403226 3 1 0 0.913683 -0.097799 1.867279 4 1 0 -0.732117 -0.516498 1.797711 5 7 0 1.193785 0.480845 -0.560383 6 1 0 1.091114 0.666581 -1.549086 7 1 0 1.704763 1.192474 -0.053868 8 8 0 -0.930651 -0.389071 -0.644525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.390902 0.000000 3 H 2.062417 1.011964 0.000000 4 H 2.006081 1.011224 1.699649 0.000000 5 N 1.390902 2.330471 2.511340 3.203810 0.000000 6 H 2.006081 3.203810 3.505326 3.990601 1.011224 7 H 2.062417 2.511340 2.445694 3.505326 1.011964 8 O 1.220224 2.297186 3.129787 2.453603 2.297186 6 7 8 6 H 0.000000 7 H 1.699649 0.000000 8 O 2.453603 3.129787 0.000000 Stoichiometry CH4N2O Framework group C2[C2(CO),X(H4N2)] Deg. of freedom 9 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.144003 2 7 0 0.000000 -1.165235 -0.615492 3 1 0 -0.459060 -1.133410 -1.516782 4 1 0 -0.222790 -1.982823 -0.063689 5 7 0 0.000000 1.165235 -0.615492 6 1 0 0.222790 1.982823 -0.063689 7 1 0 0.459060 1.133410 -1.516782 8 8 0 0.000000 0.000000 1.364227 --------------------------------------------------------------------- Rotational constants (GHZ): 11.0935399 10.3002213 5.3919883 Standard basis: 6-31G(d) (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 31 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 31 symmetry adapted basis functions of B symmetry. 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 123.2847524135 Hartrees. NAtoms= 8 NActive= 8 NUniq= 5 SFac= 2.56D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.57D-03 NBF= 37 31 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 37 31 Initial guess from the checkpoint file: "/scratch/webmo-13362/54325/Gau-18869.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000905 Ang= 0.10 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) 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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=4170075. 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(RB3LYP) = -225.260428738 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000154807 0.000064719 0.000107212 2 7 -0.000192174 0.000967707 -0.001346596 3 1 0.000088154 -0.000615582 0.000513142 4 1 0.000195901 -0.000333988 0.000653634 5 7 -0.000678471 -0.001331692 0.000743629 6 1 0.000419364 0.000591208 -0.000227531 7 1 0.000136917 0.000709676 -0.000357268 8 8 -0.000124498 -0.000052048 -0.000086222 ------------------------------------------------------------------- Cartesian Forces: Max 0.001346596 RMS 0.000580700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000762438 RMS 0.000349786 Search for a local minimum. Step number 4 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.59D-04 DEPred=-1.37D-04 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 1.43D-01 DXNew= 8.4853D-01 4.2848D-01 Trust test= 1.16D+00 RLast= 1.43D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00941 0.01976 0.01976 0.03646 0.04283 Eigenvalues --- 0.15636 0.16000 0.16000 0.18935 0.24580 Eigenvalues --- 0.25000 0.37691 0.39058 0.42847 0.43495 Eigenvalues --- 0.48557 0.49380 0.93496 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-7.44336594D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.15305 -0.15305 Iteration 1 RMS(Cart)= 0.00856535 RMS(Int)= 0.00009759 Iteration 2 RMS(Cart)= 0.00007486 RMS(Int)= 0.00005371 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005371 ClnCor: largest displacement from symmetrization is 6.76D-13 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62842 -0.00018 0.00117 -0.00010 0.00107 2.62949 R2 2.62842 -0.00018 0.00117 -0.00010 0.00107 2.62949 R3 2.30589 0.00016 -0.00046 0.00022 -0.00024 2.30565 R4 1.91234 0.00039 0.00030 0.00089 0.00119 1.91352 R5 1.91094 0.00029 0.00020 0.00075 0.00095 1.91189 R6 1.91094 0.00029 0.00020 0.00075 0.00095 1.91189 R7 1.91234 0.00039 0.00030 0.00089 0.00119 1.91352 A1 1.98632 -0.00035 -0.00102 -0.00147 -0.00250 1.98382 A2 2.14843 0.00018 0.00051 0.00074 0.00125 2.14968 A3 2.14843 0.00018 0.00051 0.00074 0.00125 2.14968 A4 2.04877 0.00016 -0.00316 -0.00069 -0.00393 2.04484 A5 1.95991 0.00056 -0.00230 0.00174 -0.00064 1.95928 A6 1.99488 -0.00076 0.00019 -0.00604 -0.00598 1.98890 A7 1.95991 0.00056 -0.00230 0.00174 -0.00064 1.95928 A8 2.04877 0.00016 -0.00316 -0.00069 -0.00393 2.04484 A9 1.99488 -0.00076 0.00019 -0.00604 -0.00598 1.98890 D1 -0.53622 -0.00027 -0.00986 -0.00801 -0.01783 -0.55405 D2 -2.90116 0.00011 -0.00367 0.00030 -0.00340 -2.90457 D3 2.60537 -0.00027 -0.00986 -0.00801 -0.01783 2.58754 D4 0.24043 0.00011 -0.00367 0.00030 -0.00340 0.23702 D5 -2.90116 0.00011 -0.00367 0.00030 -0.00340 -2.90457 D6 -0.53622 -0.00027 -0.00986 -0.00801 -0.01783 -0.55405 D7 0.24043 0.00011 -0.00367 0.00030 -0.00340 0.23702 D8 2.60537 -0.00027 -0.00986 -0.00801 -0.01783 2.58754 Item Value Threshold Converged? Maximum Force 0.000762 0.000450 NO RMS Force 0.000350 0.000300 NO Maximum Displacement 0.025753 0.001800 NO RMS Displacement 0.008567 0.001200 NO Predicted change in Energy=-1.367060D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018440 0.007709 0.012771 2 7 0 0.024515 0.030576 1.404038 3 1 0 0.914958 -0.111427 1.864788 4 1 0 -0.733525 -0.510315 1.799518 5 7 0 1.196066 0.479703 -0.558721 6 1 0 1.095457 0.661626 -1.548861 7 1 0 1.696057 1.202995 -0.056524 8 8 0 -0.930140 -0.388857 -0.644170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.391468 0.000000 3 H 2.061046 1.012593 0.000000 4 H 2.006556 1.011728 1.697312 0.000000 5 N 1.391468 2.329521 2.510350 3.203865 0.000000 6 H 2.006556 3.203865 3.504739 3.991273 1.011728 7 H 2.061046 2.510350 2.455456 3.504739 1.012593 8 O 1.220098 2.298357 3.126696 2.454592 2.298357 6 7 8 6 H 0.000000 7 H 1.697312 0.000000 8 O 2.454592 3.126696 0.000000 Stoichiometry CH4N2O Framework group C2[C2(CO),X(H4N2)] Deg. of freedom 9 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.144559 2 7 0 0.000000 -1.164761 -0.616701 3 1 0 -0.474013 -1.132532 -1.510914 4 1 0 -0.219863 -1.983488 -0.064488 5 7 0 0.000000 1.164761 -0.616701 6 1 0 0.219863 1.983488 -0.064488 7 1 0 0.474013 1.132532 -1.510914 8 8 0 0.000000 0.000000 1.364657 --------------------------------------------------------------------- Rotational constants (GHZ): 11.0810124 10.3010963 5.3919855 Standard basis: 6-31G(d) (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 31 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 31 symmetry adapted basis functions of B symmetry. 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 123.2607897412 Hartrees. NAtoms= 8 NActive= 8 NUniq= 5 SFac= 2.56D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.60D-03 NBF= 37 31 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 37 31 Initial guess from the checkpoint file: "/scratch/webmo-13362/54325/Gau-18869.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000380 Ang= 0.04 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) 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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=4170075. 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(RB3LYP) = -225.260446812 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000226430 0.000094662 0.000156815 2 7 -0.000103289 0.000400528 -0.000760690 3 1 -0.000117448 -0.000238040 0.000209883 4 1 0.000234955 -0.000132082 0.000296688 5 7 -0.000456018 -0.000634354 0.000373340 6 1 0.000230720 0.000326764 0.000025817 7 1 0.000030881 0.000201850 -0.000269836 8 8 -0.000046230 -0.000019327 -0.000032017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000760690 RMS 0.000298482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000416716 RMS 0.000181936 Search for a local minimum. Step number 5 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.81D-05 DEPred=-1.37D-05 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 3.79D-02 DXNew= 8.4853D-01 1.1375D-01 Trust test= 1.32D+00 RLast= 3.79D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00982 0.01976 0.01976 0.03295 0.04363 Eigenvalues --- 0.14698 0.15650 0.16000 0.16000 0.24179 Eigenvalues --- 0.25000 0.37691 0.40006 0.42847 0.43962 Eigenvalues --- 0.49380 0.49599 0.93492 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.15617546D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.72629 -0.85804 0.13174 Iteration 1 RMS(Cart)= 0.00218271 RMS(Int)= 0.00003660 Iteration 2 RMS(Cart)= 0.00000592 RMS(Int)= 0.00003604 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003604 ClnCor: largest displacement from symmetrization is 3.05D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62949 -0.00026 -0.00023 -0.00014 -0.00037 2.62912 R2 2.62949 -0.00026 -0.00023 -0.00014 -0.00037 2.62912 R3 2.30565 0.00006 0.00022 -0.00022 0.00000 2.30565 R4 1.91352 0.00003 0.00061 -0.00033 0.00028 1.91380 R5 1.91189 0.00001 0.00052 -0.00033 0.00018 1.91207 R6 1.91189 0.00001 0.00052 -0.00033 0.00018 1.91207 R7 1.91352 0.00003 0.00061 -0.00033 0.00028 1.91380 A1 1.98382 -0.00016 -0.00093 -0.00029 -0.00123 1.98259 A2 2.14968 0.00008 0.00047 0.00015 0.00061 2.15030 A3 2.14968 0.00008 0.00047 0.00015 0.00061 2.15030 A4 2.04484 0.00012 -0.00014 -0.00066 -0.00074 2.04410 A5 1.95928 0.00030 0.00151 -0.00046 0.00111 1.96039 A6 1.98890 -0.00042 -0.00450 -0.00049 -0.00491 1.98399 A7 1.95928 0.00030 0.00151 -0.00046 0.00111 1.96039 A8 2.04484 0.00012 -0.00014 -0.00066 -0.00074 2.04410 A9 1.98890 -0.00042 -0.00450 -0.00049 -0.00491 1.98399 D1 -0.55405 -0.00009 -0.00447 -0.00025 -0.00474 -0.55879 D2 -2.90457 0.00009 0.00068 0.00174 0.00245 -2.90211 D3 2.58754 -0.00009 -0.00447 -0.00025 -0.00474 2.58280 D4 0.23702 0.00009 0.00068 0.00174 0.00245 0.23948 D5 -2.90457 0.00009 0.00068 0.00174 0.00245 -2.90211 D6 -0.55405 -0.00009 -0.00447 -0.00025 -0.00474 -0.55879 D7 0.23702 0.00009 0.00068 0.00174 0.00245 0.23948 D8 2.58754 -0.00009 -0.00447 -0.00025 -0.00474 2.58280 Item Value Threshold Converged? Maximum Force 0.000417 0.000450 YES RMS Force 0.000182 0.000300 YES Maximum Displacement 0.005241 0.001800 NO RMS Displacement 0.002183 0.001200 NO Predicted change in Energy=-3.479137D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018101 0.007567 0.012536 2 7 0 0.024393 0.032163 1.403577 3 1 0 0.914540 -0.114201 1.863855 4 1 0 -0.732354 -0.509343 1.800941 5 7 0 1.196456 0.478229 -0.558075 6 1 0 1.097385 0.661949 -1.548138 7 1 0 1.693786 1.204645 -0.057452 8 8 0 -0.930480 -0.388999 -0.644406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.391273 0.000000 3 H 2.060537 1.012739 0.000000 4 H 2.007180 1.011826 1.694802 0.000000 5 N 1.391273 2.328258 2.509222 3.203211 0.000000 6 H 2.007180 3.203211 3.503931 3.992017 1.011826 7 H 2.060537 2.509222 2.457234 3.503931 1.012739 8 O 1.220100 2.298563 3.125858 2.456310 2.298563 6 7 8 6 H 0.000000 7 H 1.694802 0.000000 8 O 2.456310 3.125858 0.000000 Stoichiometry CH4N2O Framework group C2[C2(CO),X(H4N2)] Deg. of freedom 9 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.144896 2 7 0 0.000000 -1.164129 -0.616972 3 1 0 -0.477890 -1.131866 -1.509284 4 1 0 -0.222016 -1.983623 -0.066581 5 7 0 0.000000 1.164129 -0.616972 6 1 0 0.222016 1.983623 -0.066581 7 1 0 0.477890 1.131866 -1.509284 8 8 0 0.000000 0.000000 1.364996 --------------------------------------------------------------------- Rotational constants (GHZ): 11.0752463 10.3081988 5.3934719 Standard basis: 6-31G(d) (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 31 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 31 symmetry adapted basis functions of B symmetry. 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 123.2679229213 Hartrees. NAtoms= 8 NActive= 8 NUniq= 5 SFac= 2.56D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.60D-03 NBF= 37 31 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 37 31 Initial guess from the checkpoint file: "/scratch/webmo-13362/54325/Gau-18869.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000299 Ang= 0.03 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) 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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=4170075. 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(RB3LYP) = -225.260450773 A.U. after 8 cycles NFock= 8 Conv=0.42D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004971 -0.000002078 -0.000003442 2 7 -0.000068643 0.000058345 0.000006534 3 1 0.000006876 -0.000012223 0.000008537 4 1 0.000013134 -0.000024419 0.000020856 5 7 0.000020619 -0.000078422 -0.000039794 6 1 0.000007864 0.000033197 -0.000006314 7 1 0.000002406 0.000016104 -0.000002109 8 8 0.000022715 0.000009496 0.000015731 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078422 RMS 0.000028982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000043252 RMS 0.000021395 Search for a local minimum. Step number 6 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -3.96D-06 DEPred=-3.48D-06 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 1.30D-02 DXNew= 8.4853D-01 3.8953D-02 Trust test= 1.14D+00 RLast= 1.30D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.01002 0.01976 0.01976 0.02858 0.04392 Eigenvalues --- 0.13583 0.15632 0.16000 0.16000 0.24514 Eigenvalues --- 0.25000 0.37691 0.40101 0.42847 0.44211 Eigenvalues --- 0.48192 0.49380 0.93583 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-3.28640867D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.11223 -0.14426 0.03635 -0.00432 Iteration 1 RMS(Cart)= 0.00028133 RMS(Int)= 0.00000126 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000125 ClnCor: largest displacement from symmetrization is 2.80D-13 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62912 0.00003 -0.00004 0.00012 0.00008 2.62920 R2 2.62912 0.00003 -0.00004 0.00012 0.00008 2.62920 R3 2.30565 -0.00003 0.00000 -0.00003 -0.00004 2.30562 R4 1.91380 0.00001 0.00000 0.00006 0.00006 1.91386 R5 1.91207 0.00001 0.00000 0.00005 0.00005 1.91212 R6 1.91207 0.00001 0.00000 0.00005 0.00005 1.91212 R7 1.91380 0.00001 0.00000 0.00006 0.00006 1.91386 A1 1.98259 0.00004 -0.00009 0.00022 0.00014 1.98273 A2 2.15030 -0.00002 0.00004 -0.00011 -0.00007 2.15023 A3 2.15030 -0.00002 0.00004 -0.00011 -0.00007 2.15023 A4 2.04410 -0.00001 -0.00005 -0.00023 -0.00028 2.04383 A5 1.96039 0.00002 0.00008 -0.00008 0.00000 1.96039 A6 1.98399 -0.00002 -0.00035 -0.00013 -0.00049 1.98350 A7 1.96039 0.00002 0.00008 -0.00008 0.00000 1.96039 A8 2.04410 -0.00001 -0.00005 -0.00023 -0.00028 2.04383 A9 1.98399 -0.00002 -0.00035 -0.00013 -0.00049 1.98350 D1 -0.55879 -0.00001 -0.00024 0.00015 -0.00009 -0.55888 D2 -2.90211 0.00002 0.00028 0.00069 0.00097 -2.90115 D3 2.58280 -0.00001 -0.00024 0.00015 -0.00009 2.58271 D4 0.23948 0.00002 0.00028 0.00069 0.00097 0.24045 D5 -2.90211 0.00002 0.00028 0.00069 0.00097 -2.90115 D6 -0.55879 -0.00001 -0.00024 0.00015 -0.00009 -0.55888 D7 0.23948 0.00002 0.00028 0.00069 0.00097 0.24045 D8 2.58280 -0.00001 -0.00024 0.00015 -0.00009 2.58271 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.000597 0.001800 YES RMS Displacement 0.000281 0.001200 YES Predicted change in Energy=-6.993822D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3913 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3913 -DE/DX = 0.0 ! ! R3 R(1,8) 1.2201 -DE/DX = 0.0 ! ! R4 R(2,3) 1.0127 -DE/DX = 0.0 ! ! R5 R(2,4) 1.0118 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0118 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0127 -DE/DX = 0.0 ! ! A1 A(2,1,5) 113.5942 -DE/DX = 0.0 ! ! A2 A(2,1,8) 123.2029 -DE/DX = 0.0 ! ! A3 A(5,1,8) 123.2029 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.1185 -DE/DX = 0.0 ! ! A5 A(1,2,4) 112.322 -DE/DX = 0.0 ! ! A6 A(3,2,4) 113.6743 -DE/DX = 0.0 ! ! A7 A(1,5,6) 112.322 -DE/DX = 0.0 ! ! A8 A(1,5,7) 117.1185 -DE/DX = 0.0 ! ! A9 A(6,5,7) 113.6743 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -32.0164 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -166.2789 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 147.9836 -DE/DX = 0.0 ! ! D4 D(8,1,2,4) 13.7211 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) -166.2789 -DE/DX = 0.0 ! ! D6 D(2,1,5,7) -32.0164 -DE/DX = 0.0 ! ! D7 D(8,1,5,6) 13.7211 -DE/DX = 0.0 ! ! D8 D(8,1,5,7) 147.9836 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018101 0.007567 0.012536 2 7 0 0.024393 0.032163 1.403577 3 1 0 0.914540 -0.114201 1.863855 4 1 0 -0.732354 -0.509343 1.800941 5 7 0 1.196456 0.478229 -0.558075 6 1 0 1.097385 0.661949 -1.548138 7 1 0 1.693786 1.204645 -0.057452 8 8 0 -0.930480 -0.388999 -0.644406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.391273 0.000000 3 H 2.060537 1.012739 0.000000 4 H 2.007180 1.011826 1.694802 0.000000 5 N 1.391273 2.328258 2.509222 3.203211 0.000000 6 H 2.007180 3.203211 3.503931 3.992017 1.011826 7 H 2.060537 2.509222 2.457234 3.503931 1.012739 8 O 1.220100 2.298563 3.125858 2.456310 2.298563 6 7 8 6 H 0.000000 7 H 1.694802 0.000000 8 O 2.456310 3.125858 0.000000 Stoichiometry CH4N2O Framework group C2[C2(CO),X(H4N2)] Deg. of freedom 9 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.144896 2 7 0 0.000000 -1.164129 -0.616972 3 1 0 -0.477890 -1.131866 -1.509284 4 1 0 -0.222016 -1.983623 -0.066581 5 7 0 0.000000 1.164129 -0.616972 6 1 0 0.222016 1.983623 -0.066581 7 1 0 0.477890 1.131866 -1.509284 8 8 0 0.000000 0.000000 1.364996 --------------------------------------------------------------------- Rotational constants (GHZ): 11.0752463 10.3081988 5.3934719 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) Virtual (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.10274 -14.34911 -14.34911 -10.30864 -1.03624 Alpha occ. eigenvalues -- -0.91471 -0.87608 -0.60508 -0.54149 -0.53046 Alpha occ. eigenvalues -- -0.46034 -0.41575 -0.40623 -0.27459 -0.27338 Alpha occ. eigenvalues -- -0.25007 Alpha virt. eigenvalues -- 0.05149 0.06277 0.12164 0.12738 0.14955 Alpha virt. eigenvalues -- 0.25445 0.33414 0.38608 0.56491 0.59859 Alpha virt. eigenvalues -- 0.60885 0.65165 0.68848 0.69607 0.73535 Alpha virt. eigenvalues -- 0.81411 0.81590 0.87793 0.88295 0.89333 Alpha virt. eigenvalues -- 0.91752 1.00137 1.04644 1.05386 1.09152 Alpha virt. eigenvalues -- 1.20950 1.34807 1.40831 1.41536 1.60653 Alpha virt. eigenvalues -- 1.73683 1.77713 1.80763 1.84442 1.85837 Alpha virt. eigenvalues -- 1.97830 2.02323 2.19745 2.20474 2.24151 Alpha virt. eigenvalues -- 2.33908 2.51153 2.53847 2.57335 2.67726 Alpha virt. eigenvalues -- 2.86835 2.98825 3.06840 3.77036 3.82029 Alpha virt. eigenvalues -- 4.04594 4.33137 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.156018 0.295985 -0.013051 -0.012906 0.295985 -0.012906 2 N 0.295985 7.076813 0.290644 0.300192 -0.136060 0.006810 3 H -0.013051 0.290644 0.414189 -0.022565 0.004773 -0.000264 4 H -0.012906 0.300192 -0.022565 0.382737 0.006810 -0.000251 5 N 0.295985 -0.136060 0.004773 0.006810 7.076813 0.300192 6 H -0.012906 0.006810 -0.000264 -0.000251 0.300192 0.382737 7 H -0.013051 0.004773 -0.001685 -0.000264 0.290644 -0.022565 8 O 0.646445 -0.095843 0.003186 0.006326 -0.095843 0.006326 7 8 1 C -0.013051 0.646445 2 N 0.004773 -0.095843 3 H -0.001685 0.003186 4 H -0.000264 0.006326 5 N 0.290644 -0.095843 6 H -0.022565 0.006326 7 H 0.414189 0.003186 8 O 0.003186 8.026451 Mulliken charges: 1 1 C 0.657480 2 N -0.743315 3 H 0.324772 4 H 0.339920 5 N -0.743315 6 H 0.339920 7 H 0.324772 8 O -0.500235 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.657480 2 N -0.078623 5 N -0.078623 8 O -0.500235 Electronic spatial extent (au): = 245.5001 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -3.4921 Tot= 3.4921 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.2593 YY= -17.6369 ZZ= -24.6839 XY= 3.6088 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.0659 YY= 4.5565 ZZ= -2.4905 XY= 3.6088 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -12.3418 XYY= 0.0000 XXY= 0.0000 XXZ= 0.7996 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.7558 XYZ= -3.5343 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.9209 YYYY= -108.5776 ZZZZ= -117.6559 XXXY= -1.6951 XXXZ= 0.0000 YYYX= 7.0440 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -29.4092 XXZZ= -23.5588 YYZZ= -41.6812 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 3.8839 N-N= 1.232679229213D+02 E-N=-7.738332502713D+02 KE= 2.232251137989D+02 Symmetry A KE= 1.575402982600D+02 Symmetry B KE= 6.568481553886D+01 B after Tr= -0.037538 -0.015693 -0.025997 Rot= 0.999989 -0.003621 -0.001514 -0.002508 Ang= -0.53 deg. Final structure in terms of initial Z-matrix: C N,1,B1 H,2,B2,1,A1 H,2,B3,1,A2,3,D1,0 N,1,B4,2,A3,3,D2,0 H,5,B5,1,A4,2,D3,0 H,5,B6,1,A5,2,D4,0 O,1,B7,2,A6,3,D5,0 Variables: B1=1.3912726 B2=1.01273886 B3=1.01182606 B4=1.3912726 B5=1.01182606 B6=1.01273886 B7=1.22009972 A1=117.11852108 A2=112.32199739 A3=113.59423474 A4=112.32199739 A5=117.11852108 A6=123.20288263 D1=-134.26255843 D2=-32.01635868 D3=-166.27891711 D4=-32.01635868 D5=147.98364132 1\1\GINC-COMPUTE-0-14\FOpt\RB3LYP\6-31G(d)\C1H4N2O1\BESSELMAN\22-Jan-2 017\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\CH4ON2 Urea C2 (n onplanar)\\0,1\C,0.0181010087,0.0075673597,0.0125358967\N,0.0243929438 ,0.0321627927,1.4035768453\H,0.9145401241,-0.1142006181,1.8638547582\H ,-0.7323535335,-0.5093427457,1.8009412952\N,1.1964559654,0.4782288325, -0.5580750204\H,1.0973854157,0.6619490295,-1.5481375944\H,1.6937856922 ,1.204644852,-0.0574524906\O,-0.9304798536,-0.3889990991,-0.644406043\ \Version=EM64L-G09RevD.01\State=1-A\HF=-225.2604508\RMSD=4.193e-09\RMS F=2.898e-05\Dipole=1.0681634,0.4465595,0.7397591\Quadrupole=-1.4974653 ,-0.4365081,1.9339733,1.4521457,-1.388013,-2.9510598\PG=C02 [C2(C1O1), X(H4N2)]\\@ WE TEND TO MEET ANY NEW SITUATION BY REORGANIZING. IT CAN BE A WONDERFUL METHOD FOR CREATING THE ILLUSION OF PROGRESS WHILE PRODUCING CONFUSION, INEFFICIENCY, AND DEMORALIZATION. -- PETRONIUS ARBITER, 210 B.C. Job cpu time: 0 days 0 hours 1 minutes 33.7 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sun Jan 22 07:43:07 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/54325/Gau-18869.chk" -------------------------- CH4ON2 Urea C2 (nonplanar) -------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0181010087,0.0075673597,0.0125358967 N,0,0.0243929437,0.0321627927,1.4035768453 H,0,0.9145401241,-0.1142006181,1.8638547582 H,0,-0.7323535335,-0.5093427457,1.8009412952 N,0,1.1964559654,0.4782288325,-0.5580750204 H,0,1.0973854157,0.6619490295,-1.5481375944 H,0,1.6937856922,1.204644852,-0.0574524905 O,0,-0.9304798536,-0.3889990991,-0.644406043 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3913 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.3913 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.2201 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.0127 calculate D2E/DX2 analytically ! ! R5 R(2,4) 1.0118 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0118 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.0127 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 113.5942 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 123.2029 calculate D2E/DX2 analytically ! ! A3 A(5,1,8) 123.2029 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.1185 calculate D2E/DX2 analytically ! ! A5 A(1,2,4) 112.322 calculate D2E/DX2 analytically ! ! A6 A(3,2,4) 113.6743 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 112.322 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 117.1185 calculate D2E/DX2 analytically ! ! A9 A(6,5,7) 113.6743 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) -32.0164 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,4) -166.2789 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 147.9836 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,4) 13.7211 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) -166.2789 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,7) -32.0164 calculate D2E/DX2 analytically ! ! D7 D(8,1,5,6) 13.7211 calculate D2E/DX2 analytically ! ! D8 D(8,1,5,7) 147.9836 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018101 0.007567 0.012536 2 7 0 0.024393 0.032163 1.403577 3 1 0 0.914540 -0.114201 1.863855 4 1 0 -0.732354 -0.509343 1.800941 5 7 0 1.196456 0.478229 -0.558075 6 1 0 1.097385 0.661949 -1.548138 7 1 0 1.693786 1.204645 -0.057452 8 8 0 -0.930480 -0.388999 -0.644406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.391273 0.000000 3 H 2.060537 1.012739 0.000000 4 H 2.007180 1.011826 1.694802 0.000000 5 N 1.391273 2.328258 2.509222 3.203211 0.000000 6 H 2.007180 3.203211 3.503931 3.992017 1.011826 7 H 2.060537 2.509222 2.457234 3.503931 1.012739 8 O 1.220100 2.298563 3.125858 2.456310 2.298563 6 7 8 6 H 0.000000 7 H 1.694802 0.000000 8 O 2.456310 3.125858 0.000000 Stoichiometry CH4N2O Framework group C2[C2(CO),X(H4N2)] Deg. of freedom 9 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.144896 2 7 0 0.000000 -1.164129 -0.616972 3 1 0 -0.477890 -1.131866 -1.509284 4 1 0 -0.222016 -1.983623 -0.066581 5 7 0 0.000000 1.164129 -0.616972 6 1 0 0.222016 1.983623 -0.066581 7 1 0 0.477890 1.131866 -1.509284 8 8 0 0.000000 0.000000 1.364996 --------------------------------------------------------------------- Rotational constants (GHZ): 11.0752463 10.3081988 5.3934719 Standard basis: 6-31G(d) (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 31 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 31 symmetry adapted basis functions of B symmetry. 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 123.2679229213 Hartrees. NAtoms= 8 NActive= 8 NUniq= 5 SFac= 2.56D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.60D-03 NBF= 37 31 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 37 31 Initial guess from the checkpoint file: "/scratch/webmo-13362/54325/Gau-18869.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) Virtual (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) Keep R1 ints in memory in symmetry-blocked form, NReq=4170075. 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(RB3LYP) = -225.260450773 A.U. after 1 cycles NFock= 1 Conv=0.87D-09 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=4138934. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. 18 vectors produced by pass 0 Test12= 4.62D-15 5.56D-09 XBig12= 2.86D+01 3.72D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 4.62D-15 5.56D-09 XBig12= 8.23D+00 7.24D-01. 18 vectors produced by pass 2 Test12= 4.62D-15 5.56D-09 XBig12= 1.00D-01 6.01D-02. 18 vectors produced by pass 3 Test12= 4.62D-15 5.56D-09 XBig12= 9.56D-04 6.86D-03. 18 vectors produced by pass 4 Test12= 4.62D-15 5.56D-09 XBig12= 1.67D-06 2.25D-04. 14 vectors produced by pass 5 Test12= 4.62D-15 5.56D-09 XBig12= 1.30D-09 7.11D-06. 3 vectors produced by pass 6 Test12= 4.62D-15 5.56D-09 XBig12= 1.09D-12 1.81D-07. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 107 with 18 vectors. Isotropic polarizability for W= 0.000000 25.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) Virtual (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.10274 -14.34911 -14.34911 -10.30864 -1.03624 Alpha occ. eigenvalues -- -0.91471 -0.87608 -0.60508 -0.54149 -0.53046 Alpha occ. eigenvalues -- -0.46034 -0.41575 -0.40623 -0.27459 -0.27338 Alpha occ. eigenvalues -- -0.25007 Alpha virt. eigenvalues -- 0.05149 0.06277 0.12164 0.12738 0.14955 Alpha virt. eigenvalues -- 0.25445 0.33414 0.38608 0.56491 0.59859 Alpha virt. eigenvalues -- 0.60885 0.65165 0.68848 0.69607 0.73535 Alpha virt. eigenvalues -- 0.81411 0.81590 0.87793 0.88295 0.89333 Alpha virt. eigenvalues -- 0.91752 1.00137 1.04644 1.05386 1.09152 Alpha virt. eigenvalues -- 1.20950 1.34807 1.40831 1.41536 1.60653 Alpha virt. eigenvalues -- 1.73683 1.77713 1.80763 1.84442 1.85837 Alpha virt. eigenvalues -- 1.97830 2.02323 2.19745 2.20474 2.24151 Alpha virt. eigenvalues -- 2.33908 2.51153 2.53847 2.57335 2.67726 Alpha virt. eigenvalues -- 2.86835 2.98825 3.06840 3.77036 3.82029 Alpha virt. eigenvalues -- 4.04594 4.33137 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.156018 0.295985 -0.013051 -0.012906 0.295985 -0.012906 2 N 0.295985 7.076813 0.290644 0.300192 -0.136060 0.006810 3 H -0.013051 0.290644 0.414189 -0.022565 0.004773 -0.000264 4 H -0.012906 0.300192 -0.022565 0.382737 0.006810 -0.000251 5 N 0.295985 -0.136060 0.004773 0.006810 7.076813 0.300192 6 H -0.012906 0.006810 -0.000264 -0.000251 0.300192 0.382737 7 H -0.013051 0.004773 -0.001685 -0.000264 0.290644 -0.022565 8 O 0.646445 -0.095843 0.003186 0.006326 -0.095843 0.006326 7 8 1 C -0.013051 0.646445 2 N 0.004773 -0.095843 3 H -0.001685 0.003186 4 H -0.000264 0.006326 5 N 0.290644 -0.095843 6 H -0.022565 0.006326 7 H 0.414189 0.003186 8 O 0.003186 8.026451 Mulliken charges: 1 1 C 0.657480 2 N -0.743315 3 H 0.324772 4 H 0.339920 5 N -0.743315 6 H 0.339920 7 H 0.324772 8 O -0.500235 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.657480 2 N -0.078623 5 N -0.078623 8 O -0.500235 APT charges: 1 1 C 1.324312 2 N -0.676552 3 H 0.194692 4 H 0.211321 5 N -0.676552 6 H 0.211321 7 H 0.194692 8 O -0.783233 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.324312 2 N -0.270540 5 N -0.270540 8 O -0.783233 Electronic spatial extent (au): = 245.5001 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -3.4921 Tot= 3.4921 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.2593 YY= -17.6369 ZZ= -24.6839 XY= 3.6088 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.0659 YY= 4.5565 ZZ= -2.4905 XY= 3.6088 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -12.3418 XYY= 0.0000 XXY= 0.0000 XXZ= 0.7996 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.7558 XYZ= -3.5343 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.9209 YYYY= -108.5776 ZZZZ= -117.6559 XXXY= -1.6951 XXXZ= 0.0000 YYYX= 7.0440 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -29.4092 XXZZ= -23.5588 YYZZ= -41.6812 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 3.8839 N-N= 1.232679229213D+02 E-N=-7.738332503771D+02 KE= 2.232251138678D+02 Symmetry A KE= 1.575402982969D+02 Symmetry B KE= 6.568481557090D+01 Exact polarizability: 13.943 1.338 31.318 0.000 0.000 32.366 Approx polarizability: 18.939 0.362 39.943 0.000 0.000 52.793 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -14.9328 -10.3594 -8.2445 -0.0019 -0.0016 -0.0014 Low frequencies --- 394.0787 455.5179 471.6006 Diagonal vibrational polarizability: 23.9303782 22.6351137 22.3295033 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 B A Frequencies -- 394.0783 455.5178 471.6005 Red. masses -- 1.0616 1.1688 2.2905 Frc consts -- 0.0971 0.1429 0.3001 IR Inten -- 70.4363 71.7373 2.7882 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 -0.13 2 7 0.01 -0.02 0.04 0.05 0.00 -0.04 -0.02 -0.15 0.10 3 1 0.53 0.01 -0.24 -0.57 -0.10 0.28 -0.07 -0.50 0.11 4 1 -0.39 0.03 -0.05 0.25 0.06 0.15 0.08 0.04 0.43 5 7 -0.01 0.02 0.04 0.05 0.00 0.04 0.02 0.15 0.10 6 1 0.39 -0.03 -0.05 0.25 0.06 -0.15 -0.08 -0.04 0.43 7 1 -0.53 -0.01 -0.24 -0.57 -0.10 -0.28 0.07 0.50 0.11 8 8 0.00 0.00 -0.01 -0.05 -0.01 0.00 0.00 0.00 -0.14 4 5 6 B B A Frequencies -- 554.5360 587.1764 626.0641 Red. masses -- 2.1987 1.6043 1.3088 Frc consts -- 0.3984 0.3259 0.3022 IR Inten -- 113.5863 211.3668 97.0329 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.08 0.00 -0.10 -0.07 0.00 0.00 0.00 0.01 2 7 -0.02 0.09 0.11 -0.02 -0.02 -0.07 0.10 -0.05 -0.02 3 1 0.23 -0.29 -0.03 0.09 -0.11 -0.13 -0.33 0.17 0.20 4 1 0.52 0.02 0.21 0.55 -0.28 -0.24 -0.52 0.17 0.08 5 7 -0.02 0.09 -0.11 -0.02 -0.02 0.07 -0.10 0.05 -0.02 6 1 0.52 0.02 -0.21 0.55 -0.28 0.24 0.52 -0.17 0.08 7 1 0.23 -0.29 0.03 0.09 -0.11 0.13 0.33 -0.17 0.20 8 8 0.02 -0.18 0.00 0.02 0.14 0.00 0.00 0.00 0.00 7 8 9 B A B Frequencies -- 788.2590 955.0441 1063.5225 Red. masses -- 5.4894 3.9600 1.4479 Frc consts -- 2.0096 2.1281 0.9649 IR Inten -- 130.9396 6.2739 25.0378 Atom AN X Y Z X Y Z X Y Z 1 6 0.54 -0.07 0.00 0.00 0.00 -0.12 -0.06 -0.08 0.00 2 7 -0.17 0.04 0.04 0.02 0.27 0.12 0.03 0.03 0.10 3 1 -0.02 0.13 0.00 0.01 0.15 0.13 -0.14 0.53 0.21 4 1 0.50 -0.19 -0.06 -0.06 0.46 0.36 0.07 -0.24 -0.28 5 7 -0.17 0.04 -0.04 -0.02 -0.27 0.12 0.03 0.03 -0.10 6 1 0.50 -0.19 0.06 0.06 -0.46 0.36 0.07 -0.24 0.28 7 1 -0.02 0.13 0.00 -0.01 -0.15 0.13 -0.14 0.53 -0.21 8 8 -0.17 0.00 0.00 0.00 0.00 -0.18 0.01 -0.02 0.00 10 11 12 A B A Frequencies -- 1196.3325 1426.9510 1659.2778 Red. masses -- 1.5640 3.2475 1.1632 Frc consts -- 1.3188 3.8960 1.8868 IR Inten -- 3.4272 201.9132 0.0063 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.03 0.41 0.00 0.00 0.00 0.05 2 7 0.00 -0.04 0.10 -0.01 -0.11 0.01 0.02 0.05 0.03 3 1 -0.04 0.47 0.14 -0.05 -0.01 0.02 -0.13 -0.50 0.07 4 1 0.08 -0.35 -0.34 -0.01 -0.43 -0.47 -0.20 -0.17 -0.39 5 7 0.00 0.04 0.10 -0.01 -0.11 -0.01 -0.02 -0.05 0.03 6 1 -0.08 0.35 -0.34 -0.01 -0.43 0.47 0.20 0.17 -0.39 7 1 0.04 -0.47 0.14 -0.05 -0.01 -0.02 0.13 0.50 0.07 8 8 0.00 0.00 -0.13 -0.01 -0.05 0.00 0.00 0.00 -0.04 13 14 15 B A B Frequencies -- 1661.5293 1840.1619 3557.5237 Red. masses -- 1.2228 6.9950 1.0477 Frc consts -- 1.9890 13.9557 7.8121 IR Inten -- 180.9095 355.7513 33.4368 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.06 0.00 0.00 0.00 0.61 0.00 0.00 0.00 2 7 -0.02 -0.07 -0.03 -0.02 -0.03 -0.08 -0.02 -0.02 -0.02 3 1 0.12 0.50 -0.08 0.13 0.00 -0.15 0.25 -0.02 0.50 4 1 0.22 0.15 0.39 0.11 0.23 0.38 0.08 0.35 -0.24 5 7 -0.02 -0.07 0.03 0.02 0.03 -0.08 -0.02 -0.02 0.02 6 1 0.22 0.15 -0.39 -0.11 -0.23 0.38 0.08 0.35 0.24 7 1 0.12 0.50 0.08 -0.13 0.00 -0.15 0.25 -0.02 -0.50 8 8 0.00 0.00 0.00 0.00 0.00 -0.34 0.00 0.00 0.00 16 17 18 A B A Frequencies -- 3562.0710 3672.1321 3672.2485 Red. masses -- 1.0484 1.0991 1.0991 Frc consts -- 7.8374 8.7320 8.7331 IR Inten -- 1.6546 26.6614 21.9632 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 7 -0.02 -0.03 -0.02 -0.01 0.03 -0.05 0.01 -0.03 0.05 3 1 0.25 -0.02 0.49 0.20 -0.01 0.38 -0.20 0.01 -0.38 4 1 0.08 0.36 -0.24 -0.12 -0.46 0.30 0.12 0.45 -0.30 5 7 0.02 0.03 -0.02 -0.01 0.03 0.05 -0.01 0.03 0.05 6 1 -0.08 -0.36 -0.24 -0.12 -0.46 -0.30 -0.12 -0.45 -0.30 7 1 -0.25 0.02 0.49 0.20 -0.01 -0.38 0.20 -0.01 -0.38 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 7 and mass 14.00307 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 7 and mass 14.00307 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Molecular mass: 60.03236 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 162.95269 175.07823 334.61585 X 0.04118 0.00000 0.99915 Y 0.99915 0.00000 -0.04118 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.53153 0.49471 0.25885 Rotational constants (GHZ): 11.07525 10.30820 5.39347 Zero-point vibrational energy 168338.7 (Joules/Mol) 40.23391 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 566.99 655.39 678.53 797.85 844.81 (Kelvin) 900.77 1134.13 1374.09 1530.17 1721.25 2053.06 2387.33 2390.57 2647.58 5118.48 5125.02 5283.37 5283.54 Zero-point correction= 0.064117 (Hartree/Particle) Thermal correction to Energy= 0.068454 Thermal correction to Enthalpy= 0.069398 Thermal correction to Gibbs Free Energy= 0.038526 Sum of electronic and zero-point Energies= -225.196334 Sum of electronic and thermal Energies= -225.191997 Sum of electronic and thermal Enthalpies= -225.191053 Sum of electronic and thermal Free Energies= -225.221925 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 42.956 15.094 64.977 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.197 Rotational 0.889 2.981 22.394 Vibrational 41.178 9.133 4.385 Vibration 1 0.761 1.483 0.985 Vibration 2 0.814 1.349 0.779 Vibration 3 0.829 1.313 0.733 Vibration 4 0.910 1.130 0.535 Vibration 5 0.944 1.059 0.472 Q Log10(Q) Ln(Q) Total Bot 0.190283D-17 -17.720600 -40.803190 Total V=0 0.590231D+12 11.771022 27.103780 Vib (Bot) 0.595155D-29 -29.225370 -67.293901 Vib (Bot) 1 0.454238D+00 -0.342716 -0.789133 Vib (Bot) 2 0.374776D+00 -0.426228 -0.981427 Vib (Bot) 3 0.357181D+00 -0.447112 -1.029513 Vib (Bot) 4 0.281764D+00 -0.550114 -1.266684 Vib (Bot) 5 0.257649D+00 -0.588971 -1.356156 Vib (V=0) 0.184609D+01 0.266252 0.613069 Vib (V=0) 1 0.117552D+01 0.070231 0.161714 Vib (V=0) 2 0.112487D+01 0.051101 0.117664 Vib (V=0) 3 0.111447D+01 0.047070 0.108382 Vib (V=0) 4 0.107393D+01 0.030974 0.071321 Vib (V=0) 5 0.106248D+01 0.026321 0.060605 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.182824D+08 7.262033 16.721450 Rotational 0.174879D+05 4.242737 9.769262 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004955 -0.000002071 -0.000003431 2 7 -0.000068631 0.000058347 0.000006527 3 1 0.000006868 -0.000012223 0.000008535 4 1 0.000013128 -0.000024423 0.000020858 5 7 0.000020616 -0.000078420 -0.000039779 6 1 0.000007862 0.000033199 -0.000006321 7 1 0.000002403 0.000016098 -0.000002114 8 8 0.000022707 0.000009493 0.000015726 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078420 RMS 0.000028979 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000043256 RMS 0.000021393 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. ITU= 0 Eigenvalues --- 0.00863 0.01013 0.01944 0.02054 0.05866 Eigenvalues --- 0.12778 0.13084 0.13177 0.13186 0.25596 Eigenvalues --- 0.26562 0.39704 0.45799 0.46327 0.46430 Eigenvalues --- 0.47198 0.47690 0.85354 Angle between quadratic step and forces= 54.49 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00059245 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000019 ClnCor: largest displacement from symmetrization is 5.48D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62912 0.00003 0.00000 0.00016 0.00016 2.62929 R2 2.62912 0.00003 0.00000 0.00016 0.00016 2.62929 R3 2.30565 -0.00003 0.00000 -0.00006 -0.00006 2.30559 R4 1.91380 0.00001 0.00000 0.00009 0.00009 1.91388 R5 1.91207 0.00001 0.00000 0.00006 0.00006 1.91214 R6 1.91207 0.00001 0.00000 0.00006 0.00006 1.91214 R7 1.91380 0.00001 0.00000 0.00009 0.00009 1.91388 A1 1.98259 0.00004 0.00000 0.00014 0.00014 1.98274 A2 2.15030 -0.00002 0.00000 -0.00007 -0.00007 2.15022 A3 2.15030 -0.00002 0.00000 -0.00007 -0.00007 2.15022 A4 2.04410 -0.00001 0.00000 -0.00042 -0.00042 2.04369 A5 1.96039 0.00002 0.00000 -0.00017 -0.00017 1.96022 A6 1.98399 -0.00002 0.00000 -0.00058 -0.00058 1.98341 A7 1.96039 0.00002 0.00000 -0.00017 -0.00017 1.96022 A8 2.04410 -0.00001 0.00000 -0.00042 -0.00042 2.04369 A9 1.98399 -0.00002 0.00000 -0.00058 -0.00058 1.98341 D1 -0.55879 -0.00001 0.00000 0.00024 0.00024 -0.55855 D2 -2.90211 0.00002 0.00000 0.00178 0.00178 -2.90034 D3 2.58280 -0.00001 0.00000 0.00024 0.00024 2.58304 D4 0.23948 0.00002 0.00000 0.00178 0.00178 0.24125 D5 -2.90211 0.00002 0.00000 0.00178 0.00178 -2.90034 D6 -0.55879 -0.00001 0.00000 0.00024 0.00024 -0.55855 D7 0.23948 0.00002 0.00000 0.00178 0.00178 0.24125 D8 2.58280 -0.00001 0.00000 0.00024 0.00024 2.58304 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.001166 0.001800 YES RMS Displacement 0.000592 0.001200 YES Predicted change in Energy=-1.140567D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3913 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3913 -DE/DX = 0.0 ! ! R3 R(1,8) 1.2201 -DE/DX = 0.0 ! ! R4 R(2,3) 1.0127 -DE/DX = 0.0 ! ! R5 R(2,4) 1.0118 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0118 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0127 -DE/DX = 0.0 ! ! A1 A(2,1,5) 113.5942 -DE/DX = 0.0 ! ! A2 A(2,1,8) 123.2029 -DE/DX = 0.0 ! ! A3 A(5,1,8) 123.2029 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.1185 -DE/DX = 0.0 ! ! A5 A(1,2,4) 112.322 -DE/DX = 0.0 ! ! A6 A(3,2,4) 113.6743 -DE/DX = 0.0 ! ! A7 A(1,5,6) 112.322 -DE/DX = 0.0 ! ! A8 A(1,5,7) 117.1185 -DE/DX = 0.0 ! ! A9 A(6,5,7) 113.6743 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -32.0164 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -166.2789 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 147.9836 -DE/DX = 0.0 ! ! D4 D(8,1,2,4) 13.7211 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) -166.2789 -DE/DX = 0.0 ! ! D6 D(2,1,5,7) -32.0164 -DE/DX = 0.0 ! ! D7 D(8,1,5,6) 13.7211 -DE/DX = 0.0 ! ! 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041,0.12572128,-0.24302449,-0.10027166,-0.28747057,-0.05604033,-0.0243 4310,-0.05392100,0.00109956,-0.00086004,-0.00807911,-0.00272373,0.0007 4497,0.00556232,-0.00338523,0.00183520,0.02799871,-0.00414185,-0.00348 772,0.00231424,0.00492291,0.00159139,0.00068413,0.30329316,0.12479095, 0.31291128\\0.00000495,0.00000207,0.00000343,0.00006863,-0.00005835,-0 .00000653,-0.00000687,0.00001222,-0.00000853,-0.00001313,0.00002442,-0 .00002086,-0.00002062,0.00007842,0.00003978,-0.00000786,-0.00003320,0. 00000632,-0.00000240,-0.00001610,0.00000211,-0.00002271,-0.00000949,-0 .00001573\\\@ There are more things in heaven and earth, Horatio, than are dreamt of in your philosophy. -- Hamlet, Act I, Scene 5 Job cpu time: 0 days 0 hours 0 minutes 49.5 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sun Jan 22 07:43:11 2017.