Entering Gaussian System, Link 0=g94 Input=c3v_35.com Output=c3v_35.log Initial command: /nilofahr/gaussian/g94/l1.exe /itchy-tmp/g94-11973.inp -scrdir=/itchy-tmp/ Default is to use 3 processors via fork/threads. Entering Link 1 = /nilofahr/gaussian/g94/l1.exe PID= 11975. Copyright (c) 1988,1990,1992,1993,1995 Gaussian, Inc. All Rights Reserved. This is part of the Gaussian 94(TM) system of programs. It is based on the 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 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 Cite this work as: Gaussian 94, Revision C.3, M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. Keith, G. A. Petersson, J. A. Montgomery, K. Raghavachari, M. A. Al-Laham, V. G. Zakrzewski, J. V. Ortiz, J. B. Foresman, J. Cioslowski, B. B. Stefanov, A. Nanayakkara, M. Challacombe, C. Y. Peng, P. Y. Ayala, W. Chen, M. W. Wong, J. L. Andres, E. S. Replogle, R. Gomperts, R. L. Martin, D. J. Fox, J. S. Binkley, D. J. Defrees, J. Baker, J. P. Stewart, M. Head-Gordon, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 1995. *************************************** Gaussian 94: SGI-G94RevC.3 26-Sep-1995 5-Jan-1998 *************************************** %chk=/itchy-tmp/c3v_35 %mem=16000000 %rwf=/itchy-tmp/c3v_35 %d2e=/itchy-tmp/c3v_35 %int=/itchy-tmp/c3v_35 Default route: MaxDisk=1800000000 ------------------------------- # MP2(full)/6-31G* opt=z-matrix ------------------------------- 1/10=7,38=1/1,3; 2/12=2,17=6,18=5/2; 3/5=1,6=6,7=1,11=9,25=1,30=1/1,2,3; 4//1; 5/5=2,38=4/2; 8/6=4,23=2,27=1800000000/1; 9/15=2,16=-3,27=1800000000/6; 10/5=1/2; 7/12=2,29=1/1,2,3,16; 6/7=2,8=2,9=2,10=2/1; 1/10=7/3(1); 99//99; 2//2; 3/5=1,6=6,7=1,11=9,25=1,30=1/1,2,3; 4/5=5,16=2/1; 5/5=2,38=4/2; 8/6=4,23=2,27=1800000000/1; 9/15=2,16=-3,27=1800000000/6; 10/5=1/2; 7/12=2/1,2,3,16; 1//3(-8); 2//2; 3/5=1,6=6,7=1,11=9,25=1,30=1,39=1/1,3; 6/7=2,8=2,9=2,10=2/1; 99//99; ---------------------------------------------- SN2(N2,[MeN2]+), MP2(full)/6-31G*, CN2=3.5 Ang ---------------------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C N 1 CN1 X 2 1. 1 90. N 2 NN1 3 90. 1 180. 0 H 1 CH 2 HCN 3 0. 0 H 1 CH 2 HCN 3 120. 0 H 1 CH 2 HCN 3 -120. 0 X 1 1. 2 90. 3 0. 0 N 1 CN2 8 90. 2 180. 0 X 9 1. 1 90. 8 0. 0 N 9 NN2 10 90. 1 180. 0 Variables: CN1 1.45 NN1 1.1 CH 1.05 HCN 110. NN2 1.1 Constants: CN2 3.5 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! CN1 1.45 estimate D2E/DX2 ! ! NN1 1.1 estimate D2E/DX2 ! ! CH 1.05 estimate D2E/DX2 ! ! HCN 110. estimate D2E/DX2 ! ! NN2 1.1 estimate D2E/DX2 ! ! CN2 3.5 Frozen ! ------------------------------------------------------------------------ Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 N 1 1.450000( 1) 3 X 2 1.000000( 2) 1 90.000( 11) 4 3 N 2 1.100000( 3) 3 90.000( 12) 1 180.000( 20) 0 5 4 H 1 1.050000( 4) 2 110.000( 13) 3 0.000( 21) 0 6 5 H 1 1.050000( 5) 2 110.000( 14) 3 120.000( 22) 0 7 6 H 1 1.050000( 6) 2 110.000( 15) 3 -120.000( 23) 0 8 X 1 1.000000( 7) 2 90.000( 16) 3 0.000( 24) 0 9 7 N 1 3.500000( 8) 8 90.000( 17) 2 180.000( 25) 0 10 X 9 1.000000( 9) 1 90.000( 18) 8 0.000( 26) 0 11 8 N 9 1.100000( 10) 10 90.000( 19) 1 180.000( 27) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 7 0.000000 0.000000 1.450000 3 -1 1.000000 0.000000 1.450000 4 7 0.000000 0.000000 2.550000 5 1 0.986677 0.000000 -0.359121 6 1 -0.493339 -0.854488 -0.359121 7 1 -0.493339 0.854488 -0.359121 8 -1 1.000000 0.000000 0.000000 9 7 0.000000 0.000000 -3.500000 10 -1 1.000000 0.000000 -3.500000 11 7 0.000000 0.000000 -4.600000 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.450000 0.000000 3 X 1.761391 1.000000 0.000000 4 N 2.550000 1.100000 1.486607 0.000000 5 H 1.050000 2.060692 1.809170 3.071892 0.000000 6 H 1.050000 2.060692 2.496623 3.071892 1.708975 7 H 1.050000 2.060692 2.496623 3.071892 1.708975 8 X 1.000000 1.761391 1.450000 2.739069 0.359368 9 N 3.500000 4.950000 5.050000 6.050000 3.292211 10 X 3.640055 5.050000 4.950000 6.132088 3.140907 11 N 4.600000 6.050000 6.132088 7.150000 4.354146 6 7 8 9 10 6 H 0.000000 7 H 1.708975 0.000000 8 X 1.757606 1.757606 0.000000 9 N 3.292211 3.292211 3.640055 0.000000 10 X 3.581247 3.581247 3.500000 1.000000 0.000000 11 N 4.354146 4.354146 4.707441 1.100000 1.486607 11 11 N 0.000000 Interatomic angles: C1-N2-X3= 90. C1-N2-N4=180. X3-N2-N4= 90. N2-C1-H5=110. N2-C1-H6=110. H5-C1-H6=108.9373 N2-C1-H7=110. H5-C1-H7=108.9373 H6-C1-H7=108.9373 N2-C1-X8= 90. H5-C1-X8= 20. H6-C1-X8=118.0243 H7-C1-X8=118.0243 N2-C1-N9=180. H5-C1-N9= 70. H6-C1-N9= 70. H7-C1-N9= 70. X8-C1-N9= 90. C1-N9-X10= 90. C1-N9-N11=180. X10-N9-N11= 90. Stoichiometry CH3N4(1+) Framework group C3V[C3(NNCNN),3SGV(H)] Deg. of freedom 6 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 -0.804794 2 7 0.000000 0.000000 -2.254794 3 7 0.000000 0.000000 -3.354794 4 1 0.000000 0.986677 -0.445672 5 1 -0.854488 -0.493339 -0.445672 6 1 0.854488 -0.493339 -0.445672 7 7 0.000000 0.000000 2.695206 8 7 0.000000 0.000000 3.795206 ---------------------------------------------------------- Rotational constants (GHZ): 171.6961769 0.9323872 0.9323872 Isotopes: C-12,N-14,N-14,H-1,H-1,H-1,N-14,N-14 Standard basis: 6-31G(d) (6D, 7F) There are 59 symmetry adapted basis functions of A' symmetry. There are 22 symmetry adapted basis functions of A" symmetry. Crude estimate of integral set expansion from redundant integrals=1.818. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 81 basis functions 152 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 124.7455146098 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.167D-03 Projected INDO Guess. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (E) (E) (A1) (?A) (?A) (A1) (E) (E) (A1) Virtual (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (A1) (?A) (?A) (A1) (?A) (?A) (A1) (?A) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (?B) (?B) (?B) (?C) (?C) (A1) (?C) (?C) (A1) (A1) (?D) (?D) (?D) (?D) (A1) (?D) (?D) (A1) (A1) (?D) (?D) (?D) (?D) (A1) (?D) (?D) (?D) (A1) (?D) (?D) (?D) Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 5974278. SCF Done: E(RHF) = -257.153789771 A.U. after 12 cycles Convg = 0.5468D-08 -V/T = 2.0038 S**2 = 0.0000 Range of M.O.s used for correlation: 1 81 NBasis= 81 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 81 NOA= 18 NOB= 18 NVA= 63 NVB= 63 **** Warning!!: The largest alpha MO coeffient is 0.10020155D+02 Fully direct method. JobTyp=1 Pass 1: I= 1 to 18. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3380396551D-01 E2= -0.9945294107D-01 alpha-beta T2 = 0.1917356158D+00 E2= -0.5699701214D+00 beta-beta T2 = 0.3380396551D-01 E2= -0.9945294107D-01 ANorm= 0.1122204770D+01 E2 = -0.7688760035D+00 EUMP2 = -0.25792266577458D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 5947811. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 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= 5.04D-16 Conv= 1.00D-12. Inverted reduced A of dimension 13 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.007136353 2 7 0.000000000 0.000000000 -0.076434896 3 7 0.000000000 0.000000000 0.071691800 4 1 0.034305548 0.000000000 -0.001481168 5 1 -0.017152774 -0.029709476 -0.001481168 6 1 -0.017152774 0.029709476 -0.001481168 7 7 0.000000000 0.000000000 0.082107825 8 7 0.000000000 0.000000000 -0.080057578 ------------------------------------------------------------------- Cartesian Forces: Max 0.082107825 RMS 0.033985928 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 N 1 -0.004743( 1) X 2 0.000000( 2) 1 0.000000( 11) 3 N 2 0.071692( 3) 3 0.000000( 12) 1 0.000000( 20) 0 4 H 1 0.032743( 4) 2 -0.020519( 13) 3 0.000000( 21) 0 5 H 1 0.032743( 5) 2 -0.020519( 14) 3 0.000000( 22) 0 6 H 1 0.032743( 6) 2 -0.020519( 15) 3 0.000000( 23) 0 X 1 0.000000( 7) 2 0.000000( 16) 3 0.000000( 24) 0 7 N 1 -0.002050( 8) 8 0.000000( 17) 2 0.000000( 25) 0 X 9 0.000000( 9) 1 0.000000( 18) 8 0.000000( 26) 0 8 N 9 0.080058( 10) 10 0.000000( 19) 1 0.000000( 27) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.080057578 RMS 0.024385131 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital Symmetries: Occupied (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (?A) (?A) (A1) (A1) (?B) (?B) (A1) (E) (E) Virtual (E) (E) (A1) (E) (E) (A1) (?C) (?C) (A1) (A1) (?B) (?B) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (?D) (?D) (A1) (A1) (A1) (A1) (?C) (?C) (?D) (?C) (A1) (A1) (E) (E) (E) (E) (?C) (?B) (?D) (?D) (E) (E) (A1) (?A) (?A) (A1) (A1) (?B) (?A) (E) (E) (A1) (A1) (A1) (A1) (A1) (A1) (A1) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -16.04137 -16.03016 -15.81778 -15.81143 -11.54941 Alpha occ. eigenvalues -- -1.79388 -1.58923 -1.38014 -1.07164 -0.96394 Alpha occ. eigenvalues -- -0.96394 -0.95845 -0.89686 -0.83267 -0.83267 Alpha occ. eigenvalues -- -0.74935 -0.72774 -0.72774 Alpha virt. eigenvalues -- -0.13552 -0.13552 0.03160 0.04900 0.04900 Alpha virt. eigenvalues -- 0.05483 0.10931 0.10931 0.26130 0.43765 Alpha virt. eigenvalues -- 0.46885 0.46885 0.50275 0.62466 0.62809 Alpha virt. eigenvalues -- 0.62809 0.67624 0.72112 0.72112 0.73523 Alpha virt. eigenvalues -- 0.79075 0.79075 0.87598 0.87598 0.90807 Alpha virt. eigenvalues -- 0.93478 0.93478 0.95249 0.99346 1.04752 Alpha virt. eigenvalues -- 1.36567 1.37905 1.37905 1.41781 1.41781 Alpha virt. eigenvalues -- 1.42117 1.55306 1.60158 1.60158 1.73278 Alpha virt. eigenvalues -- 1.73278 1.90054 1.90054 1.96287 1.96287 Alpha virt. eigenvalues -- 2.14036 2.14036 2.14194 2.32362 2.32362 Alpha virt. eigenvalues -- 2.59629 2.63300 2.81018 2.81018 2.82360 Alpha virt. eigenvalues -- 2.82360 3.12725 3.20519 3.56809 3.59750 Alpha virt. eigenvalues -- 3.87089 3.99427 4.58912 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.201073 0.048662 -0.022623 0.375506 0.375506 0.375506 2 N 0.048662 6.177843 0.656876 -0.022345 -0.022345 -0.022345 3 N -0.022623 0.656876 6.190246 -0.000504 -0.000504 -0.000504 4 H 0.375506 -0.022345 -0.000504 0.346886 -0.014960 -0.014960 5 H 0.375506 -0.022345 -0.000504 -0.014960 0.346886 -0.014960 6 H 0.375506 -0.022345 -0.000504 -0.014960 -0.014960 0.346886 7 N 0.001042 0.000058 0.000000 0.000683 0.000683 0.000683 8 N -0.000069 0.000000 0.000000 -0.000014 -0.000014 -0.000014 7 8 1 C 0.001042 -0.000069 2 N 0.000058 0.000000 3 N 0.000000 0.000000 4 H 0.000683 -0.000014 5 H 0.000683 -0.000014 6 H 0.000683 -0.000014 7 N 6.376438 0.669555 8 N 0.669555 6.276542 Total atomic charges: 1 1 C -0.354603 2 N 0.183596 3 N 0.177013 4 H 0.329708 5 H 0.329708 6 H 0.329708 7 N -0.049144 8 N 0.054014 Sum of Mulliken charges= 1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.634521 2 N 0.183596 3 N 0.177013 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 N -0.049144 8 N 0.054014 Sum of Mulliken charges= 1.00000 Electronic spatial extent (au): = 1018.2438 Charge= 1.0000 electrons Dipole moment (Debye): X= 0.0000 Y= 0.0000 Z= -7.0041 Tot= 7.0041 Quadrupole moment (Debye-Ang): XX= -24.9717 YY= -24.9717 ZZ= -6.2040 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= 0.0000 YYY= 1.0392 ZZZ= -54.1555 XYY= 0.0000 XXY= -1.0392 XXZ= -2.7581 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.7581 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -25.2091 YYYY= -25.2091 ZZZZ= -1060.5464 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.3493 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -8.4030 XXZZ= -196.8136 YYZZ= -196.8136 XXYZ= 0.3493 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.247455146098D+02 E-N=-8.425097346212D+02 KE= 2.561879248554D+02 Symmetry A' KE= 2.473575145501D+02 Symmetry A" KE= 8.830410305321D+00 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: CN1 NN1 CH HCN NN2 CN1 0.38245 NN1 0.00000 1.76720 CH 0.00000 0.00000 1.19630 HCN 0.00000 0.00000 0.00000 1.47075 NN2 0.00000 0.00000 0.00000 0.00000 1.76720 CN2 0.00000 0.00000 0.00000 0.00000 0.00000 CN2 CN2 0.01026 Eigenvalues --- 0.38245 1.19630 1.47075 1.76720 1.76720 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.70287143D-02. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) CN1 2.74010 -0.00474 0.00000 -0.01187 -0.01187 2.72823 NN1 2.07870 0.07169 0.00000 0.04018 0.04018 2.11888 CH 1.98421 0.09823 0.00000 0.08096 0.08096 2.06517 HCN 1.91986 -0.06156 0.00000 -0.04138 -0.04138 1.87849 NN2 2.07870 0.08006 0.00000 0.04487 0.04487 2.12357 CN2 6.61404 -0.00205 0.00000 0.00000 0.00000 6.61404 Item Value Threshold Converged? Maximum Force 0.098230 0.000450 NO RMS Force 0.070725 0.000300 NO Maximum Displacement 0.080959 0.001800 NO RMS Displacement 0.044787 0.001200 NO Predicted change in Energy=-8.411886D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 N 1 1.443717( 1) 3 X 2 1.000000( 2) 1 90.000( 11) 4 3 N 2 1.121263( 3) 3 90.000( 12) 1 180.000( 20) 0 5 4 H 1 1.092842( 4) 2 107.629( 13) 3 0.000( 21) 0 6 5 H 1 1.092842( 5) 2 107.629( 14) 3 120.000( 22) 0 7 6 H 1 1.092842( 6) 2 107.629( 15) 3 -120.000( 23) 0 8 X 1 1.000000( 7) 2 90.000( 16) 3 0.000( 24) 0 9 7 N 1 3.500000( 8) 8 90.000( 17) 2 180.000( 25) 0 10 X 9 1.000000( 9) 1 90.000( 18) 8 0.000( 26) 0 11 8 N 9 1.123744( 10) 10 90.000( 19) 1 180.000( 27) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 7 0.000000 0.000000 1.443717 3 -1 1.000000 0.000000 1.443717 4 7 0.000000 0.000000 2.564980 5 1 1.041517 0.000000 -0.330976 6 1 -0.520759 -0.901980 -0.330976 7 1 -0.520759 0.901980 -0.330976 8 -1 1.000000 0.000000 0.000000 9 7 0.000000 0.000000 -3.500000 10 -1 1.000000 0.000000 -3.500000 11 7 0.000000 0.000000 -4.623744 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.443717 0.000000 3 X 1.756223 1.000000 0.000000 4 N 2.564980 1.121263 1.502408 0.000000 5 H 1.092842 2.057739 1.775178 3.077550 0.000000 6 H 1.092842 2.057739 2.505156 3.077550 1.803961 7 H 1.092842 2.057739 2.505156 3.077550 1.803961 8 X 1.000000 1.756223 1.443717 2.753020 0.333569 9 N 3.500000 4.943717 5.043842 6.064980 3.335787 10 X 3.640055 5.043842 4.943717 6.146867 3.169296 11 N 4.623744 6.067461 6.149316 7.188724 4.417309 6 7 8 9 10 6 H 0.000000 7 H 1.803961 0.000000 8 X 1.798838 1.798838 0.000000 9 N 3.335787 3.335787 3.640055 0.000000 10 X 3.628910 3.628910 3.500000 1.000000 0.000000 11 N 4.417309 4.417309 4.730646 1.123744 1.504261 11 11 N 0.000000 Interatomic angles: C1-N2-X3= 90. C1-N2-N4=180. X3-N2-N4= 90. N2-C1-H5=107.6293 N2-C1-H6=107.6293 H5-C1-H6=111.2486 N2-C1-H7=107.6293 H5-C1-H7=111.2486 H6-C1-H7=111.2486 N2-C1-X8= 90. H5-C1-X8= 17.6293 H6-C1-X8=118.4582 H7-C1-X8=118.4582 N2-C1-N9=180. H5-C1-N9= 72.3707 H6-C1-N9= 72.3707 H7-C1-N9= 72.3707 X8-C1-N9= 90. C1-N9-X10= 90. C1-N9-N11=180. X10-N9-N11= 90. Stoichiometry CH3N4(1+) Framework group C3V[C3(NNCNN),3SGV(H)] Deg. of freedom 6 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 -0.805358 2 7 0.000000 0.000000 -2.249075 3 7 0.000000 0.000000 -3.370338 4 1 0.000000 1.041517 -0.474383 5 1 -0.901980 -0.520759 -0.474383 6 1 0.901980 -0.520759 -0.474383 7 7 0.000000 0.000000 2.694642 8 7 0.000000 0.000000 3.818386 ---------------------------------------------------------- Rotational constants (GHZ): 154.0912741 0.9259173 0.9259173 Isotopes: C-12,N-14,N-14,H-1,H-1,H-1,N-14,N-14 Standard basis: 6-31G(d) (6D, 7F) There are 59 symmetry adapted basis functions of A' symmetry. There are 22 symmetry adapted basis functions of A" symmetry. Crude estimate of integral set expansion from redundant integrals=1.818. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 81 basis functions 152 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 123.2715899868 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.388D-03 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (?A) (?A) (A1) (A1) (?B) (?B) (A1) (E) (E) Virtual (E) (E) (A1) (E) (E) (A1) (?C) (?C) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (?D) (?D) (A1) (A1) (A1) (A1) (?C) (?C) (?D) (?C) (A1) (A1) (E) (E) (E) (E) (?C) (?B) (?D) (?B) (E) (E) (A1) (?A) (?A) (A1) (A1) (?A) (?A) (E) (E) (A1) (A1) (A1) (A1) (A1) (A1) (A1) Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 5974278. SCF Done: E(RHF) = -257.146929384 A.U. after 11 cycles Convg = 0.1688D-08 -V/T = 2.0055 S**2 = 0.0000 Range of M.O.s used for correlation: 1 81 NBasis= 81 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 81 NOA= 18 NOB= 18 NVA= 63 NVB= 63 Fully direct method. JobTyp=1 Pass 1: I= 1 to 18. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3562532240D-01 E2= -0.1018146194D+00 alpha-beta T2 = 0.2011569753D+00 E2= -0.5812456012D+00 beta-beta T2 = 0.3562532240D-01 E2= -0.1018146194D+00 ANorm= 0.1128010470D+01 E2 = -0.7848748400D+00 EUMP2 = -0.25793180422421D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 5947811. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 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= 3.98D-16 Conv= 1.00D-12. Inverted reduced A of dimension 13 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 -0.013938081 2 7 0.000000000 0.000000000 -0.011842452 3 7 0.000000000 0.000000000 0.015517529 4 1 0.000136513 0.000000000 0.002778691 5 1 -0.000068257 -0.000118224 0.002778691 6 1 -0.000068257 0.000118224 0.002778691 7 7 0.000000000 0.000000000 0.016583309 8 7 0.000000000 0.000000000 -0.014656376 ------------------------------------------------------------------- Cartesian Forces: Max 0.016583309 RMS 0.006734062 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 N 1 0.003675( 1) X 2 0.000000( 2) 1 0.000000( 11) 3 N 2 0.015518( 3) 3 0.000000( 12) 1 0.000000( 20) 0 4 H 1 -0.000711( 4) 2 -0.005554( 13) 3 0.000000( 21) 0 5 H 1 -0.000711( 5) 2 -0.005554( 14) 3 0.000000( 22) 0 6 H 1 -0.000711( 6) 2 -0.005554( 15) 3 0.000000( 23) 0 X 1 0.000000( 7) 2 0.000000( 16) 3 0.000000( 24) 0 7 N 1 -0.001927( 8) 8 0.000000( 17) 2 0.000000( 25) 0 X 9 0.000000( 9) 1 0.000000( 18) 8 0.000000( 26) 0 8 N 9 0.014656( 10) 10 0.000000( 19) 1 0.000000( 27) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.015517529 RMS 0.004582144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 Trust test= 1.09D+00 RLast= 1.10D-01 DXMaxT set to 3.29D-01 The second derivative matrix: CN1 NN1 CH HCN NN2 CN1 0.38627 NN1 0.00084 1.71767 CH -0.01477 -0.04403 1.21993 HCN -0.00121 0.05214 0.04764 1.41589 NN2 -0.00037 -0.05084 -0.04018 0.05363 1.71540 CN2 0.00006 -0.00021 -0.00041 0.00021 -0.00023 CN2 CN2 0.01026 Eigenvalues --- 0.38601 1.19685 1.41416 1.69072 1.76742 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.66175483D-04. Quartic linear search produced a step of 0.12901. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) CN1 2.72823 0.00368 -0.00153 0.01133 0.00980 2.73803 NN1 2.11888 0.01552 0.00518 0.00534 0.01052 2.12940 CH 2.06517 -0.00213 0.01044 -0.01038 0.00007 2.06524 HCN 1.87849 -0.01666 -0.00534 -0.00820 -0.01354 1.86495 NN2 2.12357 0.01466 0.00579 0.00427 0.01006 2.13363 CN2 6.61404 -0.00193 0.00000 0.00000 0.00000 6.61404 Item Value Threshold Converged? Maximum Force 0.016663 0.000450 NO RMS Force 0.012258 0.000300 NO Maximum Displacement 0.013539 0.001800 NO RMS Displacement 0.009048 0.001200 NO Predicted change in Energy=-3.101556D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 N 1 1.448903( 1) 3 X 2 1.000000( 2) 1 90.000( 11) 4 3 N 2 1.126831( 3) 3 90.000( 12) 1 180.000( 20) 0 5 4 H 1 1.092878( 4) 2 106.854( 13) 3 0.000( 21) 0 6 5 H 1 1.092878( 5) 2 106.854( 14) 3 120.000( 22) 0 7 6 H 1 1.092878( 6) 2 106.854( 15) 3 -120.000( 23) 0 8 X 1 1.000000( 7) 2 90.000( 16) 3 0.000( 24) 0 9 7 N 1 3.500000( 8) 8 90.000( 17) 2 180.000( 25) 0 10 X 9 1.000000( 9) 1 90.000( 18) 8 0.000( 26) 0 11 8 N 9 1.129066( 10) 10 90.000( 19) 1 180.000( 27) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 7 0.000000 0.000000 1.448903 3 -1 1.000000 0.000000 1.448903 4 7 0.000000 0.000000 2.575734 5 1 1.045937 0.000000 -0.316855 6 1 -0.522969 -0.905808 -0.316855 7 1 -0.522969 0.905808 -0.316855 8 -1 1.000000 0.000000 0.000000 9 7 0.000000 0.000000 -3.500000 10 -1 1.000000 0.000000 -3.500000 11 7 0.000000 0.000000 -4.629066 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.448903 0.000000 3 X 1.760489 1.000000 0.000000 4 N 2.575734 1.126831 1.506568 0.000000 5 H 1.092878 2.052288 1.766356 3.075883 0.000000 6 H 1.092878 2.052288 2.501564 3.075883 1.811617 7 H 1.092878 2.052288 2.501564 3.075883 1.811617 8 X 1.000000 1.760489 1.448903 2.763043 0.320168 9 N 3.500000 4.948903 5.048925 6.075734 3.350581 10 X 3.640055 5.048925 4.948903 6.157479 3.183476 11 N 4.629066 6.077969 6.159684 7.204800 4.437246 6 7 8 9 10 6 H 0.000000 7 H 1.811617 0.000000 8 X 1.800089 1.800089 0.000000 9 N 3.350581 3.350581 3.640055 0.000000 10 X 3.643121 3.643121 3.500000 1.000000 0.000000 11 N 4.437246 4.437246 4.735848 1.129066 1.508241 11 11 N 0.000000 Interatomic angles: C1-N2-X3= 90. C1-N2-N4=180. X3-N2-N4= 90. N2-C1-H5=106.8536 N2-C1-H6=106.8536 H5-C1-H6=111.9572 N2-C1-H7=106.8536 H5-C1-H7=111.9572 H6-C1-H7=111.9572 N2-C1-X8= 90. H5-C1-X8= 16.8536 H6-C1-X8=118.5891 H7-C1-X8=118.5891 N2-C1-N9=180. H5-C1-N9= 73.1464 H6-C1-N9= 73.1464 H7-C1-N9= 73.1464 X8-C1-N9= 90. C1-N9-X10= 90. C1-N9-N11=180. X10-N9-N11= 90. Stoichiometry CH3N4(1+) Framework group C3V[C3(NNCNN),3SGV(H)] Deg. of freedom 6 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 -0.802205 2 7 0.000000 0.000000 -2.251108 3 7 0.000000 0.000000 -3.377939 4 1 0.000000 1.045937 -0.485349 5 1 -0.905808 -0.522969 -0.485349 6 1 0.905808 -0.522969 -0.485349 7 7 0.000000 0.000000 2.697795 8 7 0.000000 0.000000 3.826862 ---------------------------------------------------------- Rotational constants (GHZ): 152.7915856 0.9225782 0.9225782 Isotopes: C-12,N-14,N-14,H-1,H-1,H-1,N-14,N-14 Standard basis: 6-31G(d) (6D, 7F) There are 59 symmetry adapted basis functions of A' symmetry. There are 22 symmetry adapted basis functions of A" symmetry. Crude estimate of integral set expansion from redundant integrals=1.818. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 81 basis functions 152 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 122.9095198212 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.448D-03 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (?A) (?A) (A1) (A1) (?B) (?B) (A1) (E) (E) Virtual (E) (E) (A1) (E) (E) (A1) (?C) (?C) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (?D) (?D) (A1) (A1) (E) (E) (A1) (A1) (A1) (?C) (?C) (A1) (?C) (?C) (A1) (E) (E) (E) (E) (?B) (?C) (?D) (?B) (E) (E) (A1) (?A) (?A) (A1) (A1) (?A) (?A) (E) (E) (A1) (A1) (A1) (A1) (A1) (A1) (A1) Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 5974278. SCF Done: E(RHF) = -257.143976311 A.U. after 10 cycles Convg = 0.4350D-08 -V/T = 2.0057 S**2 = 0.0000 Range of M.O.s used for correlation: 1 81 NBasis= 81 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 81 NOA= 18 NOB= 18 NVA= 63 NVB= 63 Fully direct method. JobTyp=1 Pass 1: I= 1 to 18. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3603122002D-01 E2= -0.1023020810D+00 alpha-beta T2 = 0.2031661249D+00 E2= -0.5835826284D+00 beta-beta T2 = 0.3603122002D-01 E2= -0.1023020810D+00 ANorm= 0.1129260185D+01 E2 = -0.7881867904D+00 EUMP2 = -0.25793216310135D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 5947811. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 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= 3.15D-16 Conv= 1.00D-12. Inverted reduced A of dimension 13 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 -0.008796202 2 7 0.000000000 0.000000000 0.001486585 3 7 0.000000000 0.000000000 0.001952706 4 1 -0.000590456 0.000000000 0.001145582 5 1 0.000295228 0.000511349 0.001145582 6 1 0.000295228 -0.000511349 0.001145582 7 7 0.000000000 0.000000000 0.003544451 8 7 0.000000000 0.000000000 -0.001624287 ------------------------------------------------------------------- Cartesian Forces: Max 0.008796202 RMS 0.002077464 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 N 1 0.003439( 1) X 2 0.000000( 2) 1 0.000000( 11) 3 N 2 0.001953( 3) 3 0.000000( 12) 1 0.000000( 20) 0 4 H 1 -0.000897( 4) 2 -0.001911( 13) 3 0.000000( 21) 0 5 H 1 -0.000897( 5) 2 -0.001911( 14) 3 0.000000( 22) 0 6 H 1 -0.000897( 6) 2 -0.001911( 15) 3 0.000000( 23) 0 X 1 0.000000( 7) 2 0.000000( 16) 3 0.000000( 24) 0 7 N 1 -0.001920( 8) 8 0.000000( 17) 2 0.000000( 25) 0 X 9 0.000000( 9) 1 0.000000( 18) 8 0.000000( 26) 0 8 N 9 0.001624( 10) 10 0.000000( 19) 1 0.000000( 27) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.003439291 RMS 0.001143985 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 3 Trust test= 1.16D+00 RLast= 2.22D-02 DXMaxT set to 3.29D-01 The second derivative matrix: CN1 NN1 CH HCN NN2 CN1 0.32286 NN1 -0.06519 1.64412 CH -0.00627 -0.02266 1.26888 HCN 0.11070 0.17875 0.02883 1.21321 NN2 -0.06254 -0.11910 -0.01577 0.17271 1.65243 CN2 0.00010 -0.00027 -0.00058 0.00027 -0.00030 CN2 CN2 0.01026 Eigenvalues --- 0.29687 1.09430 1.27643 1.66641 1.76749 Eigenvalues --- 1000.00000 RFO step: Lambda=-5.46767986D-05. Quartic linear search produced a step of 0.35721. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) CN1 2.73803 0.00344 0.00350 0.01083 0.01433 2.75236 NN1 2.12940 0.00195 0.00376 -0.00117 0.00259 2.13199 CH 2.06524 -0.00269 0.00002 -0.00221 -0.00219 2.06305 HCN 1.86495 -0.00573 -0.00484 -0.00217 -0.00701 1.85794 NN2 2.13363 0.00162 0.00359 -0.00126 0.00233 2.13596 CN2 6.61404 -0.00192 0.00000 0.00000 0.00000 6.61404 Item Value Threshold Converged? Maximum Force 0.005732 0.000450 NO RMS Force 0.003417 0.000300 NO Maximum Displacement 0.014327 0.001800 NO RMS Displacement 0.006724 0.001200 NO Predicted change in Energy=-5.438889D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 N 1 1.456485( 1) 3 X 2 1.000000( 2) 1 90.000( 11) 4 3 N 2 1.128200( 3) 3 90.000( 12) 1 180.000( 20) 0 5 4 H 1 1.091721( 4) 2 106.452( 13) 3 0.000( 21) 0 6 5 H 1 1.091721( 5) 2 106.452( 14) 3 120.000( 22) 0 7 6 H 1 1.091721( 6) 2 106.452( 15) 3 -120.000( 23) 0 8 X 1 1.000000( 7) 2 90.000( 16) 3 0.000( 24) 0 9 7 N 1 3.500000( 8) 8 90.000( 17) 2 180.000( 25) 0 10 X 9 1.000000( 9) 1 90.000( 18) 8 0.000( 26) 0 11 8 N 9 1.130301( 10) 10 90.000( 19) 1 180.000( 27) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 7 0.000000 0.000000 1.456485 3 -1 1.000000 0.000000 1.456485 4 7 0.000000 0.000000 2.584685 5 1 1.047022 0.000000 -0.309192 6 1 -0.523511 -0.906747 -0.309192 7 1 -0.523511 0.906747 -0.309192 8 -1 1.000000 0.000000 0.000000 9 7 0.000000 0.000000 -3.500000 10 -1 1.000000 0.000000 -3.500000 11 7 0.000000 0.000000 -4.630301 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.456485 0.000000 3 X 1.766734 1.000000 0.000000 4 N 2.584685 1.128200 1.507593 0.000000 5 H 1.091721 2.052771 1.766303 3.077463 0.000000 6 H 1.091721 2.052771 2.502177 3.077463 1.813495 7 H 1.091721 2.052771 2.502177 3.077463 1.813495 8 X 1.000000 1.766734 1.456485 2.771389 0.312748 9 N 3.500000 4.956485 5.056356 6.084685 3.358200 10 X 3.640055 5.056356 4.956485 6.166311 3.191154 11 N 4.630301 6.086785 6.168384 7.214986 4.446148 6 7 8 9 10 6 H 0.000000 7 H 1.813495 0.000000 8 X 1.799688 1.799688 0.000000 9 N 3.358200 3.358200 3.640055 0.000000 10 X 3.650278 3.650278 3.500000 1.000000 0.000000 11 N 4.446148 4.446148 4.737054 1.130301 1.509165 11 11 N 0.000000 Interatomic angles: C1-N2-X3= 90. C1-N2-N4=180. X3-N2-N4= 90. N2-C1-H5=106.4522 N2-C1-H6=106.4522 H5-C1-H6=112.3141 N2-C1-H7=106.4522 H5-C1-H7=112.3141 H6-C1-H7=112.3141 N2-C1-X8= 90. H5-C1-X8= 16.4522 H6-C1-X8=118.6546 H7-C1-X8=118.6546 N2-C1-N9=180. H5-C1-N9= 73.5478 H6-C1-N9= 73.5478 H7-C1-N9= 73.5478 X8-C1-N9= 90. C1-N9-X10= 90. C1-N9-N11=180. X10-N9-N11= 90. Stoichiometry CH3N4(1+) Framework group C3V[C3(NNCNN),3SGV(H)] Deg. of freedom 6 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 -0.798689 2 7 0.000000 0.000000 -2.255174 3 7 0.000000 0.000000 -3.383374 4 1 0.000000 1.047022 -0.489497 5 1 -0.906747 -0.523511 -0.489497 6 1 0.906747 -0.523511 -0.489497 7 7 0.000000 0.000000 2.701311 8 7 0.000000 0.000000 3.831612 ---------------------------------------------------------- Rotational constants (GHZ): 152.4753328 0.9200689 0.9200689 Isotopes: C-12,N-14,N-14,H-1,H-1,H-1,N-14,N-14 Standard basis: 6-31G(d) (6D, 7F) There are 59 symmetry adapted basis functions of A' symmetry. There are 22 symmetry adapted basis functions of A" symmetry. Crude estimate of integral set expansion from redundant integrals=1.818. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 81 basis functions 152 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 122.7126051277 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.468D-03 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (?A) (?A) (A1) (A1) (?B) (?B) (A1) (E) (E) Virtual (E) (E) (A1) (E) (E) (A1) (?C) (?C) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (?D) (?D) (A1) (A1) (E) (E) (A1) (A1) (A1) (?C) (?C) (A1) (?C) (?C) (A1) (E) (E) (E) (E) (?C) (?B) (?B) (?D) (E) (E) (A1) (?A) (?A) (A1) (A1) (?A) (?A) (E) (E) (A1) (A1) (A1) (A1) (A1) (A1) (A1) Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 5974278. SCF Done: E(RHF) = -257.143485542 A.U. after 9 cycles Convg = 0.9126D-08 -V/T = 2.0058 S**2 = 0.0000 Range of M.O.s used for correlation: 1 81 NBasis= 81 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 81 NOA= 18 NOB= 18 NVA= 63 NVB= 63 Fully direct method. JobTyp=1 Pass 1: I= 1 to 18. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3611119510D-01 E2= -0.1023548376D+00 alpha-beta T2 = 0.2036270201D+00 E2= -0.5840319149D+00 beta-beta T2 = 0.3611119510D-01 E2= -0.1023548376D+00 ANorm= 0.1129535042D+01 E2 = -0.7887415900D+00 EUMP2 = -0.25793222713173D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 5947811. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 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= 4.90D-16 Conv= 1.00D-12. Inverted reduced A of dimension 13 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 -0.004162899 2 7 0.000000000 0.000000000 0.002597581 3 7 0.000000000 0.000000000 -0.001441750 4 1 -0.000174056 0.000000000 0.000360415 5 1 0.000087028 0.000150737 0.000360415 6 1 0.000087028 -0.000150737 0.000360415 7 7 0.000000000 0.000000000 0.000606845 8 7 0.000000000 0.000000000 0.001318979 ------------------------------------------------------------------- Cartesian Forces: Max 0.004162899 RMS 0.001094386 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 N 1 0.001156( 1) X 2 0.000000( 2) 1 0.000000( 11) 3 N 2 -0.001442( 3) 3 0.000000( 12) 1 0.000000( 20) 0 4 H 1 -0.000269( 4) 2 -0.000611( 13) 3 0.000000( 21) 0 5 H 1 -0.000269( 5) 2 -0.000611( 14) 3 0.000000( 22) 0 6 H 1 -0.000269( 6) 2 -0.000611( 15) 3 0.000000( 23) 0 X 1 0.000000( 7) 2 0.000000( 16) 3 0.000000( 24) 0 7 N 1 -0.001926( 8) 8 0.000000( 17) 2 0.000000( 25) 0 X 9 0.000000( 9) 1 0.000000( 18) 8 0.000000( 26) 0 8 N 9 -0.001319( 10) 10 0.000000( 19) 1 0.000000( 27) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.001925824 RMS 0.000614686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 3 4 Trust test= 1.18D+00 RLast= 1.65D-02 DXMaxT set to 3.29D-01 The second derivative matrix: CN1 NN1 CH HCN NN2 CN1 0.26519 NN1 -0.02526 1.68473 CH 0.03594 -0.00002 1.27670 HCN 0.19435 0.15932 -0.02137 1.14083 NN2 -0.02449 -0.07955 0.00663 0.15250 1.69100 CN2 0.00031 -0.00025 -0.00068 0.00019 -0.00029 CN2 CN2 0.01026 Eigenvalues --- 0.21770 1.09717 1.27905 1.69700 1.76753 Eigenvalues --- 1000.00000 RFO step: Lambda=-7.88110592D-06. Quartic linear search produced a step of 0.31250. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) CN1 2.75236 0.00116 0.00448 0.00192 0.00640 2.75875 NN1 2.13199 -0.00144 0.00081 -0.00147 -0.00066 2.13133 CH 2.06305 -0.00081 -0.00068 -0.00023 -0.00091 2.06214 HCN 1.85794 -0.00183 -0.00219 -0.00050 -0.00269 1.85525 NN2 2.13596 -0.00132 0.00073 -0.00132 -0.00059 2.13537 CN2 6.61404 -0.00193 0.00000 0.00000 0.00000 6.61404 Item Value Threshold Converged? Maximum Force 0.001834 0.000450 NO RMS Force 0.001354 0.000300 NO Maximum Displacement 0.006397 0.001800 NO RMS Displacement 0.002881 0.001200 NO Predicted change in Energy=-7.836774D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 N 1 1.459870( 1) 3 X 2 1.000000( 2) 1 90.000( 11) 4 3 N 2 1.127852( 3) 3 90.000( 12) 1 180.000( 20) 0 5 4 H 1 1.091237( 4) 2 106.298( 13) 3 0.000( 21) 0 6 5 H 1 1.091237( 5) 2 106.298( 14) 3 120.000( 22) 0 7 6 H 1 1.091237( 6) 2 106.298( 15) 3 -120.000( 23) 0 8 X 1 1.000000( 7) 2 90.000( 16) 3 0.000( 24) 0 9 7 N 1 3.500000( 8) 8 90.000( 17) 2 180.000( 25) 0 10 X 9 1.000000( 9) 1 90.000( 18) 8 0.000( 26) 0 11 8 N 9 1.129990( 10) 10 90.000( 19) 1 180.000( 27) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 7 0.000000 0.000000 1.459870 3 -1 1.000000 0.000000 1.459870 4 7 0.000000 0.000000 2.587721 5 1 1.047386 0.000000 -0.306236 6 1 -0.523693 -0.907063 -0.306236 7 1 -0.523693 0.907063 -0.306236 8 -1 1.000000 0.000000 0.000000 9 7 0.000000 0.000000 -3.500000 10 -1 1.000000 0.000000 -3.500000 11 7 0.000000 0.000000 -4.629990 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.459870 0.000000 3 X 1.769525 1.000000 0.000000 4 N 2.587721 1.127852 1.507332 0.000000 5 H 1.091237 2.053326 1.766742 3.077663 0.000000 6 H 1.091237 2.053326 2.502706 3.077663 1.814126 7 H 1.091237 2.053326 2.502706 3.077663 1.814126 8 X 1.000000 1.769525 1.459870 2.774221 0.309881 9 N 3.500000 4.959870 5.059675 6.087721 3.361122 10 X 3.640055 5.059675 4.959870 6.169307 3.194115 11 N 4.629990 6.089860 6.171418 7.217712 4.448805 6 7 8 9 10 6 H 0.000000 7 H 1.814126 0.000000 8 X 1.799496 1.799496 0.000000 9 N 3.361122 3.361122 3.640055 0.000000 10 X 3.653017 3.653017 3.500000 1.000000 0.000000 11 N 4.448805 4.448805 4.736751 1.129990 1.508933 11 11 N 0.000000 Interatomic angles: C1-N2-X3= 90. C1-N2-N4=180. X3-N2-N4= 90. N2-C1-H5=106.2979 N2-C1-H6=106.2979 H5-C1-H6=112.4495 N2-C1-H7=106.2979 H5-C1-H7=112.4495 H6-C1-H7=112.4495 N2-C1-X8= 90. H5-C1-X8= 16.2979 H6-C1-X8=118.6794 H7-C1-X8=118.6794 N2-C1-N9=180. H5-C1-N9= 73.7021 H6-C1-N9= 73.7021 H7-C1-N9= 73.7021 X8-C1-N9= 90. C1-N9-X10= 90. C1-N9-N11=180. X10-N9-N11= 90. Stoichiometry CH3N4(1+) Framework group C3V[C3(NNCNN),3SGV(H)] Deg. of freedom 6 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 -0.797176 2 7 0.000000 0.000000 -2.257046 3 7 0.000000 0.000000 -3.384897 4 1 0.000000 1.047386 -0.490939 5 1 -0.907063 -0.523693 -0.490939 6 1 0.907063 -0.523693 -0.490939 7 7 0.000000 0.000000 2.702824 8 7 0.000000 0.000000 3.832814 ---------------------------------------------------------- Rotational constants (GHZ): 152.3691392 0.9192614 0.9192614 Isotopes: C-12,N-14,N-14,H-1,H-1,H-1,N-14,N-14 Standard basis: 6-31G(d) (6D, 7F) There are 59 symmetry adapted basis functions of A' symmetry. There are 22 symmetry adapted basis functions of A" symmetry. Crude estimate of integral set expansion from redundant integrals=1.818. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 81 basis functions 152 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 122.6691523779 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.467D-03 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (?A) (?A) (A1) (A1) (E) (E) (A1) (E) (E) Virtual (E) (E) (A1) (E) (E) (A1) (?B) (?B) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (A1) (?B) (?B) (A1) (?B) (?B) (A1) (E) (E) (E) (E) (?B) (?B) (?B) (?B) (E) (E) (A1) (?A) (?A) (A1) (A1) (?A) (?A) (E) (E) (A1) (A1) (A1) (A1) (A1) (A1) (A1) Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 5974278. SCF Done: E(RHF) = -257.143834194 A.U. after 9 cycles Convg = 0.4311D-08 -V/T = 2.0058 S**2 = 0.0000 Range of M.O.s used for correlation: 1 81 NBasis= 81 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 81 NOA= 18 NOB= 18 NVA= 63 NVB= 63 Fully direct method. JobTyp=1 Pass 1: I= 1 to 18. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3607616903D-01 E2= -0.1022878982D+00 alpha-beta T2 = 0.2034932549D+00 E2= -0.5838260271D+00 beta-beta T2 = 0.3607616903D-01 E2= -0.1022878982D+00 ANorm= 0.1129444816D+01 E2 = -0.7884018234D+00 EUMP2 = -0.25793223601761D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 5947811. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 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= 2.85D-16 Conv= 1.00D-12. Inverted reduced A of dimension 13 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 -0.002304512 2 7 0.000000000 0.000000000 0.000829090 3 7 0.000000000 0.000000000 -0.000696750 4 1 0.000009613 0.000000000 0.000080987 5 1 -0.000004807 -0.000008325 0.000080987 6 1 -0.000004807 0.000008325 0.000080987 7 7 0.000000000 0.000000000 0.001347403 8 7 0.000000000 0.000000000 0.000581809 ------------------------------------------------------------------- Cartesian Forces: Max 0.002304512 RMS 0.000600610 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 N 1 0.000132( 1) X 2 0.000000( 2) 1 0.000000( 11) 3 N 2 -0.000697( 3) 3 0.000000( 12) 1 0.000000( 20) 0 4 H 1 -0.000014( 4) 2 -0.000166( 13) 3 0.000000( 21) 0 5 H 1 -0.000014( 5) 2 -0.000166( 14) 3 0.000000( 22) 0 6 H 1 -0.000014( 6) 2 -0.000166( 15) 3 0.000000( 23) 0 X 1 0.000000( 7) 2 0.000000( 16) 3 0.000000( 24) 0 7 N 1 -0.001929( 8) 8 0.000000( 17) 2 0.000000( 25) 0 X 9 0.000000( 9) 1 0.000000( 18) 8 0.000000( 26) 0 8 N 9 -0.000582( 10) 10 0.000000( 19) 1 0.000000( 27) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.001929211 RMS 0.000414836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 3 4 5 Trust test= 1.13D+00 RLast= 7.06D-03 DXMaxT set to 3.29D-01 The second derivative matrix: CN1 NN1 CH HCN NN2 CN1 0.26119 NN1 0.05016 1.68073 CH 0.04354 -0.01821 1.25869 HCN 0.24873 0.12368 -0.03878 1.10179 NN2 0.04011 -0.08374 -0.01095 0.12133 1.68652 CN2 0.00041 -0.00028 -0.00077 0.00018 -0.00033 CN2 CN2 0.01026 Eigenvalues --- 0.19033 1.10003 1.26123 1.66986 1.76748 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.17342448D-07. Quartic linear search produced a step of 0.26088. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) CN1 2.75875 0.00013 0.00167 -0.00045 0.00122 2.75997 NN1 2.13133 -0.00070 -0.00017 -0.00030 -0.00047 2.13086 CH 2.06214 -0.00004 -0.00024 0.00014 -0.00010 2.06204 HCN 1.85525 -0.00050 -0.00070 0.00003 -0.00067 1.85457 NN2 2.13537 -0.00058 -0.00015 -0.00024 -0.00039 2.13498 CN2 6.61404 -0.00193 0.00000 0.00000 0.00000 6.61404 Item Value Threshold Converged? Maximum Force 0.000697 0.000450 NO RMS Force 0.000467 0.000300 NO Maximum Displacement 0.001220 0.001800 YES RMS Displacement 0.000623 0.001200 YES Predicted change in Energy=-5.592174D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 N 1 1.460516( 1) 3 X 2 1.000000( 2) 1 90.000( 11) 4 3 N 2 1.127603( 3) 3 90.000( 12) 1 180.000( 20) 0 5 4 H 1 1.091183( 4) 2 106.259( 13) 3 0.000( 21) 0 6 5 H 1 1.091183( 5) 2 106.259( 14) 3 120.000( 22) 0 7 6 H 1 1.091183( 6) 2 106.259( 15) 3 -120.000( 23) 0 8 X 1 1.000000( 7) 2 90.000( 16) 3 0.000( 24) 0 9 7 N 1 3.500000( 8) 8 90.000( 17) 2 180.000( 25) 0 10 X 9 1.000000( 9) 1 90.000( 18) 8 0.000( 26) 0 11 8 N 9 1.129784( 10) 10 90.000( 19) 1 180.000( 27) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 7 0.000000 0.000000 1.460516 3 -1 1.000000 0.000000 1.460516 4 7 0.000000 0.000000 2.588118 5 1 1.047541 0.000000 -0.305515 6 1 -0.523770 -0.907197 -0.305515 7 1 -0.523770 0.907197 -0.305515 8 -1 1.000000 0.000000 0.000000 9 7 0.000000 0.000000 -3.500000 10 -1 1.000000 0.000000 -3.500000 11 7 0.000000 0.000000 -4.629784 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.460516 0.000000 3 X 1.770058 1.000000 0.000000 4 N 2.588118 1.127603 1.507146 0.000000 5 H 1.091183 2.053340 1.766670 3.077411 0.000000 6 H 1.091183 2.053340 2.502748 3.077411 1.814394 7 H 1.091183 2.053340 2.502748 3.077411 1.814394 8 X 1.000000 1.770058 1.460516 2.774591 0.309192 9 N 3.500000 4.960516 5.060308 6.088118 3.361856 10 X 3.640055 5.060308 4.960516 6.169699 3.194839 11 N 4.629784 6.090300 6.171851 7.217902 4.449342 6 7 8 9 10 6 H 0.000000 7 H 1.814394 0.000000 8 X 1.799506 1.799506 0.000000 9 N 3.361856 3.361856 3.640055 0.000000 10 X 3.653713 3.653713 3.500000 1.000000 0.000000 11 N 4.449342 4.449342 4.736549 1.129784 1.508778 11 11 N 0.000000 Interatomic angles: C1-N2-X3= 90. C1-N2-N4=180. X3-N2-N4= 90. N2-C1-H5=106.2593 N2-C1-H6=106.2593 H5-C1-H6=112.4832 N2-C1-H7=106.2593 H5-C1-H7=112.4832 H6-C1-H7=112.4832 N2-C1-X8= 90. H5-C1-X8= 16.2593 H6-C1-X8=118.6855 H7-C1-X8=118.6855 N2-C1-N9=180. H5-C1-N9= 73.7407 H6-C1-N9= 73.7407 H7-C1-N9= 73.7407 X8-C1-N9= 90. C1-N9-X10= 90. C1-N9-N11=180. X10-N9-N11= 90. Stoichiometry CH3N4(1+) Framework group C3V[C3(NNCNN),3SGV(H)] Deg. of freedom 6 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 -0.796881 2 7 0.000000 0.000000 -2.257397 3 7 0.000000 0.000000 -3.384999 4 1 0.000000 1.047541 -0.491366 5 1 -0.907197 -0.523770 -0.491366 6 1 0.907197 -0.523770 -0.491366 7 7 0.000000 0.000000 2.703119 8 7 0.000000 0.000000 3.832903 ---------------------------------------------------------- Rotational constants (GHZ): 152.3242583 0.9191615 0.9191615 Isotopes: C-12,N-14,N-14,H-1,H-1,H-1,N-14,N-14 Standard basis: 6-31G(d) (6D, 7F) There are 59 symmetry adapted basis functions of A' symmetry. There are 22 symmetry adapted basis functions of A" symmetry. Crude estimate of integral set expansion from redundant integrals=1.818. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 81 basis functions 152 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 122.6687604970 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.465D-03 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (?A) (?A) (A1) (A1) (E) (E) (A1) (E) (E) Virtual (E) (E) (A1) (E) (E) (A1) (?B) (?B) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (A1) (?B) (?B) (A1) (?B) (?B) (A1) (E) (E) (E) (E) (?B) (?B) (?B) (?B) (E) (E) (A1) (?A) (?A) (A1) (A1) (?A) (?A) (E) (E) (A1) (A1) (A1) (A1) (A1) (A1) (A1) Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 5974278. SCF Done: E(RHF) = -257.144005127 A.U. after 7 cycles Convg = 0.6753D-08 -V/T = 2.0058 S**2 = 0.0000 Range of M.O.s used for correlation: 1 81 NBasis= 81 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 81 NOA= 18 NOB= 18 NVA= 63 NVB= 63 Fully direct method. JobTyp=1 Pass 1: I= 1 to 18. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3605677100D-01 E2= -0.1022588462D+00 alpha-beta T2 = 0.2034069271D+00 E2= -0.5837137936D+00 beta-beta T2 = 0.3605677100D-01 E2= -0.1022588462D+00 ANorm= 0.1129389423D+01 E2 = -0.7882314861D+00 EUMP2 = -0.25793223661320D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 5947811. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 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= 2.75D-16 Conv= 1.00D-12. Inverted reduced A of dimension 13 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 -0.001938350 2 7 0.000000000 0.000000000 0.000095862 3 7 0.000000000 0.000000000 -0.000123801 4 1 0.000009811 0.000000000 0.000012167 5 1 -0.000004905 -0.000008496 0.000012167 6 1 -0.000004905 0.000008496 0.000012167 7 7 0.000000000 0.000000000 0.001838726 8 7 0.000000000 0.000000000 0.000091062 ------------------------------------------------------------------- Cartesian Forces: Max 0.001938350 RMS 0.000546643 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 N 1 -0.000028( 1) X 2 0.000000( 2) 1 0.000000( 11) 3 N 2 -0.000124( 3) 3 0.000000( 12) 1 0.000000( 20) 0 4 H 1 0.000006( 4) 2 -0.000030( 13) 3 0.000000( 21) 0 5 H 1 0.000006( 5) 2 -0.000030( 14) 3 0.000000( 22) 0 6 H 1 0.000006( 6) 2 -0.000030( 15) 3 0.000000( 23) 0 X 1 0.000000( 7) 2 0.000000( 16) 3 0.000000( 24) 0 7 N 1 -0.001930( 8) 8 0.000000( 17) 2 0.000000( 25) 0 X 9 0.000000( 9) 1 0.000000( 18) 8 0.000000( 26) 0 8 N 9 -0.000091( 10) 10 0.000000( 19) 1 0.000000( 27) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.001929788 RMS 0.000372740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 6 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 3 4 5 6 Trust test= 1.07D+00 RLast= 1.53D-03 DXMaxT set to 3.29D-01 The second derivative matrix: CN1 NN1 CH HCN NN2 CN1 0.30680 NN1 0.10178 1.62137 CH 0.02634 -0.03028 1.25303 HCN 0.28376 0.07994 -0.04706 1.07502 NN2 0.07822 -0.13397 -0.02174 0.08556 1.64382 CN2 0.00038 -0.00029 -0.00083 0.00024 -0.00035 CN2 CN2 0.01026 Eigenvalues --- 0.20588 1.10738 1.25159 1.56798 1.76722 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.03207752D-08. Quartic linear search produced a step of 0.11821. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) CN1 2.75997 -0.00003 0.00014 -0.00017 -0.00002 2.75995 NN1 2.13086 -0.00012 -0.00006 -0.00002 -0.00008 2.13078 CH 2.06204 0.00002 -0.00001 0.00002 0.00001 2.06205 HCN 1.85457 -0.00009 -0.00008 0.00001 -0.00007 1.85451 NN2 2.13498 -0.00009 -0.00005 -0.00001 -0.00006 2.13492 CN2 6.61404 -0.00193 0.00000 0.00000 0.00000 6.61404 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.000080 0.001800 YES RMS Displacement 0.000050 0.001200 YES Predicted change in Energy=-1.171051D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! CN1 1.4605 -DE/DX = 0. ! ! NN1 1.1276 -DE/DX = -0.0001 ! ! CH 1.0912 -DE/DX = 0. ! ! HCN 106.2593 -DE/DX = -0.0001 ! ! NN2 1.1298 -DE/DX = -0.0001 ! ! CN2 3.5 -DE/DX = -0.0019 ! ------------------------------------------------------------------------ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 N 1 1.460516( 1) 3 X 2 1.000000( 2) 1 90.000( 11) 4 3 N 2 1.127603( 3) 3 90.000( 12) 1 180.000( 20) 0 5 4 H 1 1.091183( 4) 2 106.259( 13) 3 0.000( 21) 0 6 5 H 1 1.091183( 5) 2 106.259( 14) 3 120.000( 22) 0 7 6 H 1 1.091183( 6) 2 106.259( 15) 3 -120.000( 23) 0 8 X 1 1.000000( 7) 2 90.000( 16) 3 0.000( 24) 0 9 7 N 1 3.500000( 8) 8 90.000( 17) 2 180.000( 25) 0 10 X 9 1.000000( 9) 1 90.000( 18) 8 0.000( 26) 0 11 8 N 9 1.129784( 10) 10 90.000( 19) 1 180.000( 27) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 7 0.000000 0.000000 1.460516 3 -1 1.000000 0.000000 1.460516 4 7 0.000000 0.000000 2.588118 5 1 1.047541 0.000000 -0.305515 6 1 -0.523770 -0.907197 -0.305515 7 1 -0.523770 0.907197 -0.305515 8 -1 1.000000 0.000000 0.000000 9 7 0.000000 0.000000 -3.500000 10 -1 1.000000 0.000000 -3.500000 11 7 0.000000 0.000000 -4.629784 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.460516 0.000000 3 X 1.770058 1.000000 0.000000 4 N 2.588118 1.127603 1.507146 0.000000 5 H 1.091183 2.053340 1.766670 3.077411 0.000000 6 H 1.091183 2.053340 2.502748 3.077411 1.814394 7 H 1.091183 2.053340 2.502748 3.077411 1.814394 8 X 1.000000 1.770058 1.460516 2.774591 0.309192 9 N 3.500000 4.960516 5.060308 6.088118 3.361856 10 X 3.640055 5.060308 4.960516 6.169699 3.194839 11 N 4.629784 6.090300 6.171851 7.217902 4.449342 6 7 8 9 10 6 H 0.000000 7 H 1.814394 0.000000 8 X 1.799506 1.799506 0.000000 9 N 3.361856 3.361856 3.640055 0.000000 10 X 3.653713 3.653713 3.500000 1.000000 0.000000 11 N 4.449342 4.449342 4.736549 1.129784 1.508778 11 11 N 0.000000 Interatomic angles: C1-N2-X3= 90. C1-N2-N4=180. X3-N2-N4= 90. N2-C1-H5=106.2593 N2-C1-H6=106.2593 H5-C1-H6=112.4832 N2-C1-H7=106.2593 H5-C1-H7=112.4832 H6-C1-H7=112.4832 N2-C1-X8= 90. H5-C1-X8= 16.2593 H6-C1-X8=118.6855 H7-C1-X8=118.6855 N2-C1-N9=180. H5-C1-N9= 73.7407 H6-C1-N9= 73.7407 H7-C1-N9= 73.7407 X8-C1-N9= 90. C1-N9-X10= 90. C1-N9-N11=180. X10-N9-N11= 90. Stoichiometry CH3N4(1+) Framework group C3V[C3(NNCNN),3SGV(H)] Deg. of freedom 6 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 -0.796881 2 7 0.000000 0.000000 -2.257397 3 7 0.000000 0.000000 -3.384999 4 1 0.000000 1.047541 -0.491366 5 1 -0.907197 -0.523770 -0.491366 6 1 0.907197 -0.523770 -0.491366 7 7 0.000000 0.000000 2.703119 8 7 0.000000 0.000000 3.832903 ---------------------------------------------------------- Rotational constants (GHZ): 152.3242583 0.9191615 0.9191615 Isotopes: C-12,N-14,N-14,H-1,H-1,H-1,N-14,N-14 Standard basis: 6-31G(d) (6D, 7F) There are 59 symmetry adapted basis functions of A' symmetry. There are 22 symmetry adapted basis functions of A" symmetry. Crude estimate of integral set expansion from redundant integrals=1.818. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 81 basis functions 152 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 122.6687604970 Hartrees. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital Symmetries: Occupied (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (?A) (?A) (A1) (A1) (E) (E) (A1) (E) (E) Virtual (E) (E) (A1) (E) (E) (A1) (?B) (?B) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (A1) (?B) (?B) (A1) (?B) (?B) (A1) (E) (E) (E) (E) (?B) (?B) (?B) (?B) (E) (E) (A1) (?A) (?A) (A1) (A1) (?A) (?A) (E) (E) (A1) (A1) (A1) (A1) (A1) (A1) (A1) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -16.04031 -16.03377 -15.82593 -15.81901 -11.56322 Alpha occ. eigenvalues -- -1.76788 -1.56589 -1.37174 -1.05314 -0.95047 Alpha occ. eigenvalues -- -0.95047 -0.94860 -0.90463 -0.82196 -0.82196 Alpha occ. eigenvalues -- -0.74529 -0.71396 -0.71396 Alpha virt. eigenvalues -- -0.14409 -0.14409 0.02346 0.03593 0.03593 Alpha virt. eigenvalues -- 0.04249 0.09297 0.09297 0.26137 0.44084 Alpha virt. eigenvalues -- 0.48683 0.48683 0.49479 0.62088 0.62987 Alpha virt. eigenvalues -- 0.62987 0.67810 0.72793 0.73013 0.73013 Alpha virt. eigenvalues -- 0.78004 0.78004 0.86598 0.86598 0.87881 Alpha virt. eigenvalues -- 0.90569 0.91843 0.91843 0.94569 1.01744 Alpha virt. eigenvalues -- 1.35625 1.36944 1.36944 1.38627 1.42335 Alpha virt. eigenvalues -- 1.42335 1.53900 1.61245 1.61245 1.70534 Alpha virt. eigenvalues -- 1.70534 1.90375 1.90375 1.94781 1.94781 Alpha virt. eigenvalues -- 2.12209 2.12209 2.13217 2.27326 2.27326 Alpha virt. eigenvalues -- 2.57417 2.60618 2.76209 2.76209 2.79240 Alpha virt. eigenvalues -- 2.79240 3.07073 3.17238 3.55460 3.57567 Alpha virt. eigenvalues -- 3.84672 3.94786 4.54833 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.238694 0.010788 -0.019852 0.372195 0.372195 0.372195 2 N 0.010788 6.281517 0.636410 -0.026362 -0.026362 -0.026362 3 N -0.019852 0.636410 6.186445 -0.000740 -0.000740 -0.000740 4 H 0.372195 -0.026362 -0.000740 0.349435 -0.013087 -0.013087 5 H 0.372195 -0.026362 -0.000740 -0.013087 0.349435 -0.013087 6 H 0.372195 -0.026362 -0.000740 -0.013087 -0.013087 0.349435 7 N 0.001394 0.000053 0.000000 0.000481 0.000481 0.000481 8 N -0.000067 0.000000 0.000000 -0.000010 -0.000010 -0.000010 7 8 1 C 0.001394 -0.000067 2 N 0.000053 0.000000 3 N 0.000000 0.000000 4 H 0.000481 -0.000010 5 H 0.000481 -0.000010 6 H 0.000481 -0.000010 7 N 6.398475 0.652023 8 N 0.652023 6.290202 Total atomic charges: 1 1 C -0.347542 2 N 0.150318 3 N 0.199218 4 H 0.331174 5 H 0.331174 6 H 0.331174 7 N -0.053387 8 N 0.057871 Sum of Mulliken charges= 1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.645979 2 N 0.150318 3 N 0.199218 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 N -0.053387 8 N 0.057871 Sum of Mulliken charges= 1.00000 Electronic spatial extent (au): = 1033.6194 Charge= 1.0000 electrons Dipole moment (Debye): X= 0.0000 Y= 0.0000 Z= -7.0305 Tot= 7.0305 Quadrupole moment (Debye-Ang): XX= -25.0337 YY= -25.0337 ZZ= -6.3808 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= 0.0000 YYY= 1.3128 ZZZ= -54.0524 XYY= 0.0000 XXY= -1.3128 XXZ= -2.9582 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.9582 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -25.9127 YYYY= -25.9127 ZZZZ= -1076.3369 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.5449 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -8.6376 XXZZ= -201.7531 YYZZ= -201.7531 XXYZ= 0.5449 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.226687604970D+02 E-N=-8.380683186607D+02 KE= 2.556671901530D+02 Symmetry A' KE= 2.469754031037D+02 Symmetry A" KE= 8.691787049243D+00 1\1\GINC-SHIVA\POpt\RMP2-FU\6-31G(d)\C1H3N4(1+)\GLASER\05-Jan-1998\1\\ # MP2(FULL)/6-31G* OPT=Z-MATRIX\\SN2(N2,[MeN2]+), MP2(full)/6-31G*, CN 2=3.5 Ang\\1,1\C\N,1,CN1\X,2,1.,1,90.\N,2,NN1,3,90.,1,180.,0\H,1,CH,2, HCN,3,0.,0\H,1,CH,2,HCN,3,120.,0\H,1,CH,2,HCN,3,-120.,0\X,1,1.,2,90.,3 ,0.,0\N,1,CN2,8,90.,2,180.,0\X,9,1.,1,90.,8,0.,0\N,9,NN2,10,90.,1,180. ,0\\CN1=1.46051564\NN1=1.12760278\CH=1.09118322\HCN=106.25930996\NN2=1 .12978396\CN2=3.5\\Version=SGI-G94RevC.3\HF=-257.1440051\MP2=-257.9322 366\RMSD=6.753e-09\RMSF=5.466e-04\Dipole=0.,0.,2.6968485\PG=C03V [C3(N 1N1C1N1N1),3SGV(H1)]\\@ THERE'S SMALL CHOICE IN A BOWL OF ROTTEN APPLES. SHAKESPEARE Job cpu time: 0 days 0 hours 13 minutes 54.2 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 94