Entering Gaussian System, Link 0=g94 Input=c3v_22.com Output=c3v_22.log Initial command: /nilofahr/gaussian/g94/l1.exe /itchy-tmp/g94-12647.inp -scrdir=/itchy-tmp/ Default is to use 3 processors via fork/threads. Entering Link 1 = /nilofahr/gaussian/g94/l1.exe PID= 12649. 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_22 %mem=16000000 %rwf=/itchy-tmp/c3v_22 %d2e=/itchy-tmp/c3v_22 %int=/itchy-tmp/c3v_22 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=2.2 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 2.2 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 2.2 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 2.200000( 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 -2.200000 10 -1 1.000000 0.000000 -2.200000 11 7 0.000000 0.000000 -3.300000 ---------------------------------------------------------- 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 2.200000 3.650000 3.784508 4.750000 2.088628 10 X 2.416609 3.784508 3.650000 4.854122 1.840927 11 N 3.300000 4.750000 4.854122 5.850000 3.101983 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 2.088628 2.088628 2.416609 0.000000 10 X 2.519731 2.519731 2.200000 1.000000 0.000000 11 N 3.101983 3.101983 3.448188 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 -0.312902 2 7 0.000000 0.000000 -1.762902 3 7 0.000000 0.000000 -2.862902 4 1 0.000000 0.986677 0.046219 5 1 -0.854488 -0.493339 0.046219 6 1 0.854488 -0.493339 0.046219 7 7 0.000000 0.000000 1.887098 8 7 0.000000 0.000000 2.987098 ---------------------------------------------------------- Rotational constants (GHZ): 171.6961769 1.5051935 1.5051935 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 138.3941576983 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.963D-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) (A1) (?B) (?C) (?C) (A1) (E) (E) (A1) (?B) (?B) (?B) (?C) (?C) (A1) (?C) (?C) (A1) (A1) (?C) (?C) (A1) (?C) (?C) (?C) (?C) (E) (E) (?C) (?C) 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) = -257.123452923 A.U. after 12 cycles Convg = 0.5939D-08 -V/T = 2.0026 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 = 0.3438437579D-01 E2= -0.1010653883D+00 alpha-beta T2 = 0.1926829303D+00 E2= -0.5736258691D+00 beta-beta T2 = 0.3438437579D-01 E2= -0.1010653883D+00 ANorm= 0.1123143660D+01 E2 = -0.7757566456D+00 EUMP2 = -0.25789920956876D+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= 2.60D-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 0.020293545 2 7 0.000000000 0.000000000 -0.059642683 3 7 0.000000000 0.000000000 0.071551917 4 1 0.032791256 0.000000000 0.007911914 5 1 -0.016395628 -0.028398060 0.007911914 6 1 -0.016395628 0.028398060 0.007911914 7 7 0.000000000 0.000000000 0.025352445 8 7 0.000000000 0.000000000 -0.081290968 ------------------------------------------------------------------- Cartesian Forces: Max 0.081290968 RMS 0.028688933 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 N 1 0.011909( 1) X 2 0.000000( 2) 1 0.000000( 11) 3 N 2 0.071552( 3) 3 0.000000( 12) 1 0.000000( 20) 0 4 H 1 0.028108( 4) 2 -0.037006( 13) 3 0.000000( 21) 0 5 H 1 0.028108( 5) 2 -0.037006( 14) 3 0.000000( 22) 0 6 H 1 0.028108( 6) 2 -0.037006( 15) 3 0.000000( 23) 0 X 1 0.000000( 7) 2 0.000000( 16) 3 0.000000( 24) 0 7 N 1 0.055939( 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 0.081291( 10) 10 0.000000( 19) 1 0.000000( 27) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.081290968 RMS 0.028203769 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital Symmetries: Occupied (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (?A) (?A) (A1) (?B) (?B) (A1) (E) (E) Virtual (E) (E) (E) (E) (A1) (A1) (?C) (?C) (A1) (A1) (?B) (?B) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (?B) (?B) (A1) (?D) (?D) (A1) (A1) (A1) (?C) (?C) (A1) (?D) (?D) (A1) (E) (E) (E) (E) (A1) (?B) (?C) (?B) (?D) (E) (E) (A1) (?A) (?A) (A1) (A1) (E) (E) (?B) (?D) (A1) (A1) (A1) (A1) (A1) (A1) (A1) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -16.02682 -16.01829 -15.86655 -15.84847 -11.53750 Alpha occ. eigenvalues -- -1.78343 -1.63568 -1.37277 -1.09514 -0.96481 Alpha occ. eigenvalues -- -0.95422 -0.95422 -0.91429 -0.83045 -0.83045 Alpha occ. eigenvalues -- -0.78580 -0.76945 -0.76945 Alpha virt. eigenvalues -- -0.12766 -0.12766 0.00218 0.00218 0.03947 Alpha virt. eigenvalues -- 0.11388 0.12187 0.12187 0.33644 0.44454 Alpha virt. eigenvalues -- 0.47868 0.47868 0.50707 0.62885 0.62885 Alpha virt. eigenvalues -- 0.63550 0.67090 0.69746 0.69746 0.78571 Alpha virt. eigenvalues -- 0.78571 0.84775 0.89548 0.89548 0.93582 Alpha virt. eigenvalues -- 0.95055 0.95055 0.95957 1.08695 1.37249 Alpha virt. eigenvalues -- 1.39600 1.39600 1.42303 1.43052 1.43052 Alpha virt. eigenvalues -- 1.54401 1.55771 1.55771 1.68704 1.68704 Alpha virt. eigenvalues -- 1.70224 1.91045 1.91045 1.97336 1.97336 Alpha virt. eigenvalues -- 2.09561 2.09561 2.19412 2.34330 2.34330 Alpha virt. eigenvalues -- 2.57912 2.64079 2.77146 2.77146 2.83000 Alpha virt. eigenvalues -- 2.83000 3.12899 3.23600 3.57497 3.61259 Alpha virt. eigenvalues -- 3.92026 4.10201 4.61904 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.312636 -0.069951 -0.030886 0.386859 0.386859 0.386859 2 N -0.069951 6.279325 0.695913 -0.025415 -0.025415 -0.025415 3 N -0.030886 0.695913 6.203497 -0.000577 -0.000577 -0.000577 4 H 0.386859 -0.025415 -0.000577 0.356112 -0.016112 -0.016112 5 H 0.386859 -0.025415 -0.000577 -0.016112 0.356112 -0.016112 6 H 0.386859 -0.025415 -0.000577 -0.016112 -0.016112 0.356112 7 N -0.068988 0.005360 -0.000004 -0.014394 -0.014394 -0.014394 8 N -0.001146 -0.000111 0.000000 0.000169 0.000169 0.000169 7 8 1 C -0.068988 -0.001146 2 N 0.005360 -0.000111 3 N -0.000004 0.000000 4 H -0.014394 0.000169 5 H -0.014394 0.000169 6 H -0.014394 0.000169 7 N 6.435094 0.700308 8 N 0.700308 6.256943 Total atomic charges: 1 1 C -0.302241 2 N 0.165708 3 N 0.133211 4 H 0.329470 5 H 0.329470 6 H 0.329470 7 N -0.028586 8 N 0.043498 Sum of Mulliken charges= 1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.686168 2 N 0.165708 3 N 0.133211 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 N -0.028586 8 N 0.043498 Sum of Mulliken charges= 1.00000 Electronic spatial extent (au): = 653.5268 Charge= 1.0000 electrons Dipole moment (Debye): X= 0.0000 Y= 0.0000 Z= -3.9677 Tot= 3.9677 Quadrupole moment (Debye-Ang): XX= -24.9830 YY= -24.9830 ZZ= -12.3620 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= 0.0000 YYY= 1.0076 ZZZ= -25.7982 XYY= 0.0000 XXY= -1.0076 XXZ= -1.3285 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.3285 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -25.2897 YYYY= -25.2897 ZZZZ= -672.9441 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.1751 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -8.4299 XXZZ= -123.2762 YYZZ= -123.2762 XXYZ= -0.1751 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.383941576983D+02 E-N=-8.695655347395D+02 KE= 2.564458948629D+02 Symmetry A' KE= 2.476325152097D+02 Symmetry A" KE= 8.813379653170D+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 1.47088 NN2 0.00000 0.00000 0.00000 0.00000 1.76720 CN2 0.00000 0.00000 0.00000 0.00000 0.00000 CN2 CN2 0.05979 Eigenvalues --- 0.38245 1.19630 1.47088 1.76720 1.76720 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.10121985D-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 0.01191 0.00000 0.02952 0.02952 2.76962 NN1 2.07870 0.07155 0.00000 0.04001 0.04001 2.11871 CH 1.98421 0.08432 0.00000 0.06927 0.06927 2.05348 HCN 1.91986 -0.11102 0.00000 -0.07441 -0.07441 1.84545 NN2 2.07870 0.08129 0.00000 0.04546 0.04546 2.12416 CN2 4.15740 0.05594 0.00000 0.00000 0.00000 4.15740 Item Value Threshold Converged? Maximum Force 0.111017 0.000450 NO RMS Force 0.079126 0.000300 NO Maximum Displacement 0.074414 0.001800 NO RMS Displacement 0.049791 0.001200 NO Predicted change in Energy=-1.034983D-02 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 1.465620( 1) 3 X 2 1.000000( 2) 1 90.000( 11) 4 3 N 2 1.121174( 3) 3 90.000( 12) 1 180.000( 20) 0 5 4 H 1 1.086656( 4) 2 105.736( 13) 3 0.000( 21) 0 6 5 H 1 1.086656( 5) 2 105.736( 14) 3 120.000( 22) 0 7 6 H 1 1.086656( 6) 2 105.736( 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 2.200000( 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 1.124056( 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 1.465620 3 -1 1.000000 0.000000 1.465620 4 7 0.000000 0.000000 2.586794 5 1 1.045928 0.000000 -0.294714 6 1 -0.522964 -0.905800 -0.294714 7 1 -0.522964 0.905800 -0.294714 8 -1 1.000000 0.000000 0.000000 9 7 0.000000 0.000000 -2.200000 10 -1 1.000000 0.000000 -2.200000 11 7 0.000000 0.000000 -3.324056 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.465620 0.000000 3 X 1.774272 1.000000 0.000000 4 N 2.586794 1.121174 1.502342 0.000000 5 H 1.086656 2.047619 1.760933 3.065462 0.000000 6 H 1.086656 2.047619 2.497733 3.065462 1.811600 7 H 1.086656 2.047619 2.497733 3.065462 1.811600 8 X 1.000000 1.774272 1.465620 2.773356 0.298272 9 N 2.200000 3.665620 3.799575 4.786794 2.173494 10 X 2.416609 3.799575 3.665620 4.890133 1.905839 11 N 3.324056 4.789676 4.892954 5.910850 3.204821 6 7 8 9 10 6 H 0.000000 7 H 1.811600 0.000000 8 X 1.796315 1.796315 0.000000 9 N 2.173494 2.173494 2.416609 0.000000 10 X 2.601923 2.601923 2.200000 1.000000 0.000000 11 N 3.204821 3.204821 3.471217 1.124056 1.504494 11 11 N 0.000000 Interatomic angles: C1-N2-X3= 90. C1-N2-N4=180. X3-N2-N4= 90. N2-C1-H5=105.7364 N2-C1-H6=105.7364 H5-C1-H6=112.9337 N2-C1-H7=105.7364 H5-C1-H7=112.9337 H6-C1-H7=112.9337 N2-C1-X8= 90. H5-C1-X8= 15.7364 H6-C1-X8=118.7677 H7-C1-X8=118.7677 N2-C1-N9=180. H5-C1-N9= 74.2636 H6-C1-N9= 74.2636 H7-C1-N9= 74.2636 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 -0.302315 2 7 0.000000 0.000000 -1.767935 3 7 0.000000 0.000000 -2.889109 4 1 0.000000 1.045928 -0.007600 5 1 -0.905800 -0.522964 -0.007600 6 1 0.905800 -0.522964 -0.007600 7 7 0.000000 0.000000 1.897685 8 7 0.000000 0.000000 3.021742 ---------------------------------------------------------- Rotational constants (GHZ): 152.7944395 1.4790550 1.4790550 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 136.3060267522 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.141D-03 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (?A) (?A) (A1) (?B) (?B) (A1) (E) (E) Virtual (E) (E) (E) (E) (A1) (A1) (?A) (?A) (A1) (A1) (?B) (?B) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (?C) (?C) (A1) (A1) (A1) (?A) (?A) (A1) (?C) (?C) (A1) (E) (E) (E) (E) (A1) (?B) (?A) (?C) (?C) (E) (E) (A1) (?A) (?A) (A1) (A1) (E) (E) (?B) (?A) (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) = -257.121156230 A.U. after 11 cycles Convg = 0.3357D-08 -V/T = 2.0044 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 = 0.3613594782D-01 E2= -0.1031622039D+00 alpha-beta T2 = 0.2019630580D+00 E2= -0.5843766864D+00 beta-beta T2 = 0.3613594782D-01 E2= -0.1031622039D+00 ANorm= 0.1128820160D+01 E2 = -0.7907010941D+00 EUMP2 = -0.25791185732407D+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= 5.45D-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 0.011706324 2 7 0.000000000 0.000000000 0.001943351 3 7 0.000000000 0.000000000 0.015200494 4 1 0.001080480 0.000000000 0.006637943 5 1 -0.000540240 -0.000935723 0.006637943 6 1 -0.000540240 0.000935723 0.006637943 7 7 0.000000000 0.000000000 -0.033619986 8 7 0.000000000 0.000000000 -0.015144013 ------------------------------------------------------------------- Cartesian Forces: Max 0.033619986 RMS 0.008820439 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 N 1 0.017144( 1) X 2 0.000000( 2) 1 0.000000( 11) 3 N 2 0.015200( 3) 3 0.000000( 12) 1 0.000000( 20) 0 4 H 1 -0.000760( 4) 2 -0.013722( 13) 3 0.000000( 21) 0 5 H 1 -0.000760( 5) 2 -0.013722( 14) 3 0.000000( 22) 0 6 H 1 -0.000760( 6) 2 -0.013722( 15) 3 0.000000( 23) 0 X 1 0.000000( 7) 2 0.000000( 16) 3 0.000000( 24) 0 7 N 1 0.048764( 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 0.015144( 10) 10 0.000000( 19) 1 0.000000( 27) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.048763999 RMS 0.011704430 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= 1.22D+00 RLast= 1.22D-01 DXMaxT set to 3.66D-01 The second derivative matrix: CN1 NN1 CH HCN NN2 CN1 0.34966 NN1 -0.03647 1.72857 CH -0.03477 -0.02841 1.21370 HCN 0.08063 0.08918 0.08286 1.27276 NN2 -0.03933 -0.04103 -0.02733 0.09601 1.72383 CN2 0.00712 0.00965 0.01671 -0.01795 0.01096 CN2 CN2 0.05979 Eigenvalues --- 0.33727 1.14239 1.31731 1.72425 1.76731 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.12996955D-03. Quartic linear search produced a step of 0.32121. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) CN1 2.76962 0.01714 0.00948 0.05902 0.06850 2.83812 NN1 2.11871 0.01520 0.01285 0.00105 0.01390 2.13261 CH 2.05348 -0.00228 0.02225 -0.01972 0.00253 2.05602 HCN 1.84545 -0.04117 -0.02390 -0.01926 -0.04316 1.80229 NN2 2.12416 0.01514 0.01460 -0.00047 0.01413 2.13829 CN2 4.15740 0.04876 0.00000 0.00000 0.00000 4.15740 Item Value Threshold Converged? Maximum Force 0.041165 0.000450 NO RMS Force 0.022154 0.000300 NO Maximum Displacement 0.068499 0.001800 NO RMS Displacement 0.034044 0.001200 NO Predicted change in Energy=-1.900297D-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 1.501868( 1) 3 X 2 1.000000( 2) 1 90.000( 11) 4 3 N 2 1.128530( 3) 3 90.000( 12) 1 180.000( 20) 0 5 4 H 1 1.087997( 4) 2 103.264( 13) 3 0.000( 21) 0 6 5 H 1 1.087997( 5) 2 103.264( 14) 3 120.000( 22) 0 7 6 H 1 1.087997( 6) 2 103.264( 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 2.200000( 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 1.131534( 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 1.501868 3 -1 1.000000 0.000000 1.501868 4 7 0.000000 0.000000 2.630398 5 1 1.058974 0.000000 -0.249622 6 1 -0.529487 -0.917099 -0.249622 7 1 -0.529487 0.917099 -0.249622 8 -1 1.000000 0.000000 0.000000 9 7 0.000000 0.000000 -2.200000 10 -1 1.000000 0.000000 -2.200000 11 7 0.000000 0.000000 -3.331534 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.501868 0.000000 3 X 1.804330 1.000000 0.000000 4 N 2.630398 1.128530 1.507839 0.000000 5 H 1.087997 2.046740 1.752483 3.068541 0.000000 6 H 1.087997 2.046740 2.499624 3.068541 1.834197 7 H 1.087997 2.046740 2.499624 3.068541 1.834197 8 X 1.000000 1.804330 1.501868 2.814071 0.256494 9 N 2.200000 3.701868 3.834557 4.830398 2.219324 10 X 2.416609 3.834557 3.701868 4.932823 1.951269 11 N 3.331534 4.833402 4.935765 5.961932 3.258774 6 7 8 9 10 6 H 0.000000 7 H 1.834197 0.000000 8 X 1.800753 1.800753 0.000000 9 N 2.219324 2.219324 2.416609 0.000000 10 X 2.642797 2.642797 2.200000 1.000000 0.000000 11 N 3.258774 3.258774 3.478379 1.131534 1.510089 11 11 N 0.000000 Interatomic angles: C1-N2-X3= 90. C1-N2-N4=180. X3-N2-N4= 90. N2-C1-H5=103.2637 N2-C1-H6=103.2637 H5-C1-H6=114.9003 N2-C1-H7=103.2637 H5-C1-H7=114.9003 H6-C1-H7=114.9003 N2-C1-X8= 90. H5-C1-X8= 13.2637 H6-C1-X8=119.1214 H7-C1-X8=119.1214 N2-C1-N9=180. H5-C1-N9= 76.7363 H6-C1-N9= 76.7363 H7-C1-N9= 76.7363 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 -0.284966 2 7 0.000000 0.000000 -1.786834 3 7 0.000000 0.000000 -2.915364 4 1 0.000000 1.058974 -0.035344 5 1 -0.917099 -0.529487 -0.035344 6 1 0.917099 -0.529487 -0.035344 7 7 0.000000 0.000000 1.915034 8 7 0.000000 0.000000 3.046568 ---------------------------------------------------------- Rotational constants (GHZ): 149.0527329 1.4533917 1.4533917 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 135.0887684571 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.237D-03 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (?A) (?A) (A1) (E) (E) (A1) (E) (E) Virtual (E) (E) (E) (E) (A1) (A1) (?B) (?B) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (?B) (?B) (A1) (?B) (?B) (A1) (E) (E) (E) (E) (A1) (?B) (?B) (?B) (?B) (E) (E) (A1) (?A) (?A) (A1) (A1) (E) (E) (?A) (?A) (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) = -257.119680232 A.U. after 11 cycles Convg = 0.4049D-08 -V/T = 2.0049 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 = 0.3664278605D-01 E2= -0.1035662459D+00 alpha-beta T2 = 0.2048925925D+00 E2= -0.5873076891D+00 beta-beta T2 = 0.3664278605D-01 E2= -0.1035662459D+00 ANorm= 0.1130565418D+01 E2 = -0.7944401808D+00 EUMP2 = -0.25791412041256D+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= 2.84D-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 0.024329516 2 7 0.000000000 0.000000000 0.014282426 3 7 0.000000000 0.000000000 -0.002760752 4 1 -0.001570498 0.000000000 0.002373251 5 1 0.000785249 0.001360092 0.002373251 6 1 0.000785249 -0.001360092 0.002373251 7 7 0.000000000 0.000000000 -0.046254539 8 7 0.000000000 0.000000000 0.003283595 ------------------------------------------------------------------- Cartesian Forces: Max 0.046254539 RMS 0.011139449 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 N 1 0.011522( 1) X 2 0.000000( 2) 1 0.000000( 11) 3 N 2 -0.002761( 3) 3 0.000000( 12) 1 0.000000( 20) 0 4 H 1 -0.002073( 4) 2 -0.004008( 13) 3 0.000000( 21) 0 5 H 1 -0.002073( 5) 2 -0.004008( 14) 3 0.000000( 22) 0 6 H 1 -0.002073( 6) 2 -0.004008( 15) 3 0.000000( 23) 0 X 1 0.000000( 7) 2 0.000000( 16) 3 0.000000( 24) 0 7 N 1 0.042971( 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 -0.003284( 10) 10 0.000000( 19) 1 0.000000( 27) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.042970944 RMS 0.008732127 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= 1.19D+00 RLast= 8.34D-02 DXMaxT set to 3.66D-01 The second derivative matrix: CN1 NN1 CH HCN NN2 CN1 0.23041 NN1 -0.04404 1.73355 CH 0.00361 -0.00698 1.25631 HCN 0.21108 0.10997 0.05929 1.13153 NN2 -0.04385 -0.03437 -0.00257 0.11498 1.73243 CN2 0.03127 0.01833 0.02517 -0.03936 0.02032 CN2 CN2 0.05979 Eigenvalues --- 0.17728 1.11833 1.28085 1.74036 1.76741 Eigenvalues --- 1000.00000 RFO step: Lambda=-6.36483368D-04. Quartic linear search produced a step of 0.63041. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) CN1 2.83812 0.01152 0.04318 0.03917 0.08235 2.92047 NN1 2.13261 -0.00276 0.00876 -0.00708 0.00169 2.13430 CH 2.05602 -0.00622 0.00160 -0.00701 -0.00541 2.05060 HCN 1.80229 -0.01203 -0.02721 -0.00073 -0.02794 1.77435 NN2 2.13829 -0.00328 0.00891 -0.00753 0.00138 2.13967 CN2 4.15740 0.04297 0.00000 0.00000 0.00000 4.15740 Item Value Threshold Converged? Maximum Force 0.012025 0.000450 NO RMS Force 0.008179 0.000300 NO Maximum Displacement 0.082352 0.001800 NO RMS Displacement 0.035582 0.001200 NO Predicted change in Energy=-7.464561D-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 1.545447( 1) 3 X 2 1.000000( 2) 1 90.000( 11) 4 3 N 2 1.129422( 3) 3 90.000( 12) 1 180.000( 20) 0 5 4 H 1 1.085133( 4) 2 101.663( 13) 3 0.000( 21) 0 6 5 H 1 1.085133( 5) 2 101.663( 14) 3 120.000( 22) 0 7 6 H 1 1.085133( 6) 2 101.663( 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 2.200000( 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 1.132266( 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 1.545447 3 -1 1.000000 0.000000 1.545447 4 7 0.000000 0.000000 2.674869 5 1 1.062730 0.000000 -0.219361 6 1 -0.531365 -0.920351 -0.219361 7 1 -0.531365 0.920351 -0.219361 8 -1 1.000000 0.000000 0.000000 9 7 0.000000 0.000000 -2.200000 10 -1 1.000000 0.000000 -2.200000 11 7 0.000000 0.000000 -3.332266 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.545447 0.000000 3 X 1.840763 1.000000 0.000000 4 N 2.674869 1.129422 1.508507 0.000000 5 H 1.085133 2.060083 1.765923 3.083174 0.000000 6 H 1.085133 2.060083 2.511309 3.083174 1.840702 7 H 1.085133 2.060083 2.511309 3.083174 1.840702 8 X 1.000000 1.840763 1.545447 2.855683 0.228154 9 N 2.200000 3.745447 3.876645 4.874869 2.247737 10 X 2.416609 3.876645 3.745447 4.976379 1.981632 11 N 3.332266 4.877713 4.979165 6.007134 3.289311 6 7 8 9 10 6 H 0.000000 7 H 1.840702 0.000000 8 X 1.800067 1.800067 0.000000 9 N 2.247737 2.247737 2.416609 0.000000 10 X 2.667406 2.667406 2.200000 1.000000 0.000000 11 N 3.289311 3.289311 3.479080 1.132266 1.510637 11 11 N 0.000000 Interatomic angles: C1-N2-X3= 90. C1-N2-N4=180. X3-N2-N4= 90. N2-C1-H5=101.6628 N2-C1-H6=101.6628 H5-C1-H6=116.0211 N2-C1-H7=101.6628 H5-C1-H7=116.0211 H6-C1-H7=116.0211 N2-C1-X8= 90. H5-C1-X8= 11.6628 H6-C1-X8=119.3194 H7-C1-X8=119.3194 N2-C1-N9=180. H5-C1-N9= 78.3372 H6-C1-N9= 78.3372 H7-C1-N9= 78.3372 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 -0.265993 2 7 0.000000 0.000000 -1.811440 3 7 0.000000 0.000000 -2.940862 4 1 0.000000 1.062730 -0.046631 5 1 -0.920351 -0.531365 -0.046631 6 1 0.920351 -0.531365 -0.046631 7 7 0.000000 0.000000 1.934007 8 7 0.000000 0.000000 3.066273 ---------------------------------------------------------- Rotational constants (GHZ): 148.0012452 1.4290242 1.4290242 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 134.1574006310 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.292D-03 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (?A) (?A) (A1) (E) (E) (A1) (E) (E) Virtual (E) (E) (E) (E) (A1) (A1) (?B) (?B) (A1) (A1) (A1) (?C) (?C) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (?C) (?C) (A1) (A1) (A1) (?B) (?B) (?B) (?B) (A1) (E) (E) (E) (E) (A1) (?B) (?B) (?B) (?B) (E) (E) (A1) (?A) (?A) (A1) (A1) (E) (E) (?A) (?A) (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) = -257.121364592 A.U. after 11 cycles Convg = 0.2291D-08 -V/T = 2.0051 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 = 0.3661560080D-01 E2= -0.1032573939D+00 alpha-beta T2 = 0.2052420186D+00 E2= -0.5870568353D+00 beta-beta T2 = 0.3661560080D-01 E2= -0.1032573939D+00 ANorm= 0.1130695901D+01 E2 = -0.7935716230D+00 EUMP2 = -0.25791493621523D+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= 2.78D-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 0.033083303 2 7 0.000000000 0.000000000 0.009389248 3 7 0.000000000 0.000000000 -0.005122678 4 1 -0.000487572 0.000000000 0.000269582 5 1 0.000243786 0.000422250 0.000269582 6 1 0.000243786 -0.000422250 0.000269582 7 7 0.000000000 0.000000000 -0.043529115 8 7 0.000000000 0.000000000 0.005370496 ------------------------------------------------------------------- Cartesian Forces: Max 0.043529115 RMS 0.011426326 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 N 1 0.004267( 1) X 2 0.000000( 2) 1 0.000000( 11) 3 N 2 -0.005123( 3) 3 0.000000( 12) 1 0.000000( 20) 0 4 H 1 -0.000532( 4) 2 -0.000339( 13) 3 0.000000( 21) 0 5 H 1 -0.000532( 5) 2 -0.000339( 14) 3 0.000000( 22) 0 6 H 1 -0.000532( 6) 2 -0.000339( 15) 3 0.000000( 23) 0 X 1 0.000000( 7) 2 0.000000( 16) 3 0.000000( 24) 0 7 N 1 0.038159( 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 -0.005370( 10) 10 0.000000( 19) 1 0.000000( 27) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.038158619 RMS 0.007529110 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= 1.09D+00 RLast= 8.72D-02 DXMaxT set to 3.66D-01 The second derivative matrix: CN1 NN1 CH HCN NN2 CN1 0.17274 NN1 0.00052 1.74352 CH 0.03518 0.00056 1.26651 HCN 0.24249 0.08936 0.04009 1.11425 NN2 0.00408 -0.02367 0.00581 0.09246 1.74393 CN2 0.04168 0.01994 0.02621 -0.04514 0.02202 CN2 CN2 0.05979 Eigenvalues --- 0.11296 1.13047 1.28167 1.74837 1.76748 Eigenvalues --- 1000.00000 RFO step: Lambda=-7.30229578D-05. Quartic linear search produced a step of 0.51609. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) CN1 2.92047 0.00427 0.04250 0.00547 0.04798 2.96845 NN1 2.13430 -0.00512 0.00087 -0.00384 -0.00297 2.13132 CH 2.05060 -0.00160 -0.00279 0.00033 -0.00247 2.04814 HCN 1.77435 -0.00102 -0.01442 0.00325 -0.01117 1.76318 NN2 2.13967 -0.00537 0.00071 -0.00392 -0.00321 2.13646 CN2 4.15740 0.03816 0.00000 0.00000 0.00000 4.15740 Item Value Threshold Converged? Maximum Force 0.005370 0.000450 NO RMS Force 0.003921 0.000300 NO Maximum Displacement 0.047976 0.001800 NO RMS Displacement 0.020214 0.001200 NO Predicted change in Energy=-1.612630D-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 1.570835( 1) 3 X 2 1.000000( 2) 1 90.000( 11) 4 3 N 2 1.127847( 3) 3 90.000( 12) 1 180.000( 20) 0 5 4 H 1 1.083827( 4) 2 101.023( 13) 3 0.000( 21) 0 6 5 H 1 1.083827( 5) 2 101.023( 14) 3 120.000( 22) 0 7 6 H 1 1.083827( 6) 2 101.023( 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 2.200000( 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 1.130567( 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 1.570835 3 -1 1.000000 0.000000 1.570835 4 7 0.000000 0.000000 2.698682 5 1 1.063832 0.000000 -0.207226 6 1 -0.531916 -0.921306 -0.207226 7 1 -0.531916 0.921306 -0.207226 8 -1 1.000000 0.000000 0.000000 9 7 0.000000 0.000000 -2.200000 10 -1 1.000000 0.000000 -2.200000 11 7 0.000000 0.000000 -3.330567 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.570835 0.000000 3 X 1.862128 1.000000 0.000000 4 N 2.698682 1.127847 1.507329 0.000000 5 H 1.083827 2.072013 1.779206 3.094518 0.000000 6 H 1.083827 2.072013 2.521323 3.094518 1.842611 7 H 1.083827 2.072013 2.521323 3.094518 1.842611 8 X 1.000000 1.862128 1.570835 2.878000 0.216835 9 N 2.200000 3.770835 3.901179 4.898682 2.258957 10 X 2.416609 3.901179 3.770835 4.999709 1.993796 11 N 3.330567 4.901402 5.002373 6.029249 3.299545 6 7 8 9 10 6 H 0.000000 7 H 1.842611 0.000000 8 X 1.799587 1.799587 0.000000 9 N 2.258957 2.258957 2.416609 0.000000 10 X 2.677073 2.677073 2.200000 1.000000 0.000000 11 N 3.299545 3.299545 3.477453 1.130567 1.509365 11 11 N 0.000000 Interatomic angles: C1-N2-X3= 90. C1-N2-N4=180. X3-N2-N4= 90. N2-C1-H5=101.0227 N2-C1-H6=101.0227 H5-C1-H6=116.4339 N2-C1-H7=101.0227 H5-C1-H7=116.4339 H6-C1-H7=116.4339 N2-C1-X8= 90. H5-C1-X8= 11.0227 H6-C1-X8=119.3916 H7-C1-X8=119.3916 N2-C1-N9=180. H5-C1-N9= 78.9773 H6-C1-N9= 78.9773 H7-C1-N9= 78.9773 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 -0.255379 2 7 0.000000 0.000000 -1.826214 3 7 0.000000 0.000000 -2.954061 4 1 0.000000 1.063832 -0.048153 5 1 -0.921306 -0.531916 -0.048153 6 1 0.921306 -0.531916 -0.048153 7 7 0.000000 0.000000 1.944621 8 7 0.000000 0.000000 3.075188 ---------------------------------------------------------- Rotational constants (GHZ): 147.6946365 1.4165159 1.4165159 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 133.7378930060 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.305D-03 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (?A) (?A) (A1) (E) (E) (A1) (E) (E) Virtual (E) (E) (E) (E) (A1) (A1) (?B) (?B) (A1) (A1) (A1) (?A) (?A) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (?A) (?A) (A1) (A1) (A1) (?B) (?B) (?B) (?B) (A1) (E) (E) (E) (E) (A1) (?B) (?B) (?B) (?B) (E) (E) (A1) (?A) (?A) (A1) (A1) (E) (E) (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) = -257.123364950 A.U. after 10 cycles Convg = 0.7531D-08 -V/T = 2.0051 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 = 0.3643639200D-01 E2= -0.1028743706D+00 alpha-beta T2 = 0.2046509586D+00 E2= -0.5859596559D+00 beta-beta T2 = 0.3643639200D-01 E2= -0.1028743706D+00 ANorm= 0.1130275959D+01 E2 = -0.7917083971D+00 EUMP2 = -0.25791507334741D+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= 4.85D-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 0.035553946 2 7 0.000000000 0.000000000 0.002044781 3 7 0.000000000 0.000000000 -0.001530193 4 1 0.000116000 0.000000000 -0.000086226 5 1 -0.000058000 -0.000100459 -0.000086226 6 1 -0.000058000 0.000100459 -0.000086226 7 7 0.000000000 0.000000000 -0.037402169 8 7 0.000000000 0.000000000 0.001592314 ------------------------------------------------------------------- Cartesian Forces: Max 0.037402169 RMS 0.010551710 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 N 1 0.000515( 1) X 2 0.000000( 2) 1 0.000000( 11) 3 N 2 -0.001530( 3) 3 0.000000( 12) 1 0.000000( 20) 0 4 H 1 0.000130( 4) 2 0.000128( 13) 3 0.000000( 21) 0 5 H 1 0.000130( 5) 2 0.000128( 14) 3 0.000000( 22) 0 6 H 1 0.000130( 6) 2 0.000128( 15) 3 0.000000( 23) 0 X 1 0.000000( 7) 2 0.000000( 16) 3 0.000000( 24) 0 7 N 1 0.035810( 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 -0.001592( 10) 10 0.000000( 19) 1 0.000000( 27) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.035809855 RMS 0.006905681 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= 8.50D-01 RLast= 4.95D-02 DXMaxT set to 3.66D-01 The second derivative matrix: CN1 NN1 CH HCN NN2 CN1 0.14095 NN1 0.03409 1.74002 CH 0.03616 -0.00217 1.26751 HCN 0.24628 0.08112 0.03845 1.11586 NN2 0.03918 -0.02744 0.00307 0.08371 1.73988 CN2 0.04271 0.01991 0.02599 -0.04542 0.02197 CN2 CN2 0.05979 Eigenvalues --- 0.08134 1.13223 1.28235 1.74085 1.76745 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.05471332D-06. Quartic linear search produced a step of 0.14640. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) CN1 2.96845 0.00051 0.00702 -0.00095 0.00607 2.97452 NN1 2.13132 -0.00153 -0.00044 -0.00061 -0.00104 2.13028 CH 2.04814 0.00039 -0.00036 0.00054 0.00018 2.04831 HCN 1.76318 0.00038 -0.00164 0.00080 -0.00084 1.76234 NN2 2.13646 -0.00159 -0.00047 -0.00063 -0.00110 2.13536 CN2 4.15740 0.03581 0.00000 0.00000 0.00000 4.15740 Item Value Threshold Converged? Maximum Force 0.001592 0.000450 NO RMS Force 0.001043 0.000300 NO Maximum Displacement 0.006069 0.001800 NO RMS Displacement 0.002578 0.001200 NO Predicted change in Energy=-3.421293D-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 1.574047( 1) 3 X 2 1.000000( 2) 1 90.000( 11) 4 3 N 2 1.127296( 3) 3 90.000( 12) 1 180.000( 20) 0 5 4 H 1 1.083921( 4) 2 100.975( 13) 3 0.000( 21) 0 6 5 H 1 1.083921( 5) 2 100.975( 14) 3 120.000( 22) 0 7 6 H 1 1.083921( 6) 2 100.975( 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 2.200000( 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 1.129986( 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 1.574047 3 -1 1.000000 0.000000 1.574047 4 7 0.000000 0.000000 2.701342 5 1 1.064098 0.000000 -0.206351 6 1 -0.532049 -0.921536 -0.206351 7 1 -0.532049 0.921536 -0.206351 8 -1 1.000000 0.000000 0.000000 9 7 0.000000 0.000000 -2.200000 10 -1 1.000000 0.000000 -2.200000 11 7 0.000000 0.000000 -3.329986 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.574047 0.000000 3 X 1.864839 1.000000 0.000000 4 N 2.701342 1.127296 1.506916 0.000000 5 H 1.083921 2.074155 1.781551 3.096286 0.000000 6 H 1.083921 2.074155 2.523137 3.096286 1.843071 7 H 1.083921 2.074155 2.523137 3.096286 1.843071 8 X 1.000000 1.864839 1.574047 2.880495 0.216077 9 N 2.200000 3.774047 3.904283 4.901342 2.259854 10 X 2.416609 3.904283 3.774047 5.002315 1.994679 11 N 3.329986 4.904033 5.004951 6.031328 3.299909 6 7 8 9 10 6 H 0.000000 7 H 1.843071 0.000000 8 X 1.799717 1.799717 0.000000 9 N 2.259854 2.259854 2.416609 0.000000 10 X 2.677879 2.677879 2.200000 1.000000 0.000000 11 N 3.299909 3.299909 3.476896 1.129986 1.508930 11 11 N 0.000000 Interatomic angles: C1-N2-X3= 90. C1-N2-N4=180. X3-N2-N4= 90. N2-C1-H5=100.9747 N2-C1-H6=100.9747 H5-C1-H6=116.464 N2-C1-H7=100.9747 H5-C1-H7=116.464 H6-C1-H7=116.464 N2-C1-X8= 90. H5-C1-X8= 10.9747 H6-C1-X8=119.3968 H7-C1-X8=119.3968 N2-C1-N9=180. H5-C1-N9= 79.0253 H6-C1-N9= 79.0253 H7-C1-N9= 79.0253 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 -0.254087 2 7 0.000000 0.000000 -1.828134 3 7 0.000000 0.000000 -2.955430 4 1 0.000000 1.064098 -0.047736 5 1 -0.921536 -0.532049 -0.047736 6 1 0.921536 -0.532049 -0.047736 7 7 0.000000 0.000000 1.945913 8 7 0.000000 0.000000 3.075899 ---------------------------------------------------------- Rotational constants (GHZ): 147.6208858 1.4151834 1.4151834 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 133.7011810830 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.303D-03 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (?A) (?A) (A1) (E) (E) (A1) (E) (E) Virtual (E) (E) (E) (E) (A1) (A1) (?B) (?B) (A1) (A1) (A1) (?C) (?C) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (A1) (E) (E) (?C) (?C) (A1) (A1) (A1) (?B) (?B) (?B) (?B) (A1) (E) (E) (A1) (E) (E) (?B) (?C) (?B) (?B) (E) (E) (A1) (?A) (?A) (A1) (A1) (E) (E) (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) = -257.123822397 A.U. after 8 cycles Convg = 0.8839D-08 -V/T = 2.0051 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 = 0.3638683434D-01 E2= -0.1027917110D+00 alpha-beta T2 = 0.2044512698D+00 E2= -0.5856708663D+00 beta-beta T2 = 0.3638683434D-01 E2= -0.1027917110D+00 ANorm= 0.1130143769D+01 E2 = -0.7912542883D+00 EUMP2 = -0.25791507668513D+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= 2.96D-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 0.035602119 2 7 0.000000000 0.000000000 0.000224569 3 7 0.000000000 0.000000000 -0.000234850 4 1 0.000026009 0.000000000 -0.000008528 5 1 -0.000013004 -0.000022524 -0.000008528 6 1 -0.000013004 0.000022524 -0.000008528 7 7 0.000000000 0.000000000 -0.035809204 8 7 0.000000000 0.000000000 0.000242949 ------------------------------------------------------------------- Cartesian Forces: Max 0.035809204 RMS 0.010307717 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 N 1 -0.000010( 1) X 2 0.000000( 2) 1 0.000000( 11) 3 N 2 -0.000235( 3) 3 0.000000( 12) 1 0.000000( 20) 0 4 H 1 0.000027( 4) 2 0.000007( 13) 3 0.000000( 21) 0 5 H 1 0.000027( 5) 2 0.000007( 14) 3 0.000000( 22) 0 6 H 1 0.000027( 6) 2 0.000007( 15) 3 0.000000( 23) 0 X 1 0.000000( 7) 2 0.000000( 16) 3 0.000000( 24) 0 7 N 1 0.035566( 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 -0.000243( 10) 10 0.000000( 19) 1 0.000000( 27) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.035566255 RMS 0.006845045 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= 9.76D-01 RLast= 6.31D-03 DXMaxT set to 3.66D-01 The second derivative matrix: CN1 NN1 CH HCN NN2 CN1 0.13531 NN1 0.06391 1.72326 CH 0.02680 -0.00488 1.26795 HCN 0.24499 0.08320 0.03911 1.11586 NN2 0.07002 -0.04510 0.00035 0.08582 1.72127 CN2 0.04167 0.01997 0.02568 -0.04507 0.02202 CN2 CN2 0.05979 Eigenvalues --- 0.07460 1.12534 1.28118 1.71510 1.76742 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.81831921D-08. Quartic linear search produced a step of 0.07663. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) CN1 2.97452 -0.00001 0.00047 -0.00054 -0.00008 2.97444 NN1 2.13028 -0.00023 -0.00008 -0.00007 -0.00015 2.13013 CH 2.04831 0.00008 0.00001 0.00005 0.00007 2.04838 HCN 1.76234 0.00002 -0.00006 0.00012 0.00006 1.76240 NN2 2.13536 -0.00024 -0.00008 -0.00007 -0.00015 2.13521 CN2 4.15740 0.03557 0.00000 0.00000 0.00000 4.15740 Item Value Threshold Converged? Maximum Force 0.000243 0.000450 YES RMS Force 0.000156 0.000300 YES Maximum Displacement 0.000151 0.001800 YES RMS Displacement 0.000098 0.001200 YES Predicted change in Energy=-4.102565D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! CN1 1.574 -DE/DX = 0. ! ! NN1 1.1273 -DE/DX = -0.0002 ! ! CH 1.0839 -DE/DX = 0.0001 ! ! HCN 100.9747 -DE/DX = 0. ! ! NN2 1.13 -DE/DX = -0.0002 ! ! CN2 2.2 -DE/DX = 0.0356 ! ------------------------------------------------------------------------ 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 1.574047( 1) 3 X 2 1.000000( 2) 1 90.000( 11) 4 3 N 2 1.127296( 3) 3 90.000( 12) 1 180.000( 20) 0 5 4 H 1 1.083921( 4) 2 100.975( 13) 3 0.000( 21) 0 6 5 H 1 1.083921( 5) 2 100.975( 14) 3 120.000( 22) 0 7 6 H 1 1.083921( 6) 2 100.975( 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 2.200000( 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 1.129986( 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 1.574047 3 -1 1.000000 0.000000 1.574047 4 7 0.000000 0.000000 2.701342 5 1 1.064098 0.000000 -0.206351 6 1 -0.532049 -0.921536 -0.206351 7 1 -0.532049 0.921536 -0.206351 8 -1 1.000000 0.000000 0.000000 9 7 0.000000 0.000000 -2.200000 10 -1 1.000000 0.000000 -2.200000 11 7 0.000000 0.000000 -3.329986 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.574047 0.000000 3 X 1.864839 1.000000 0.000000 4 N 2.701342 1.127296 1.506916 0.000000 5 H 1.083921 2.074155 1.781551 3.096286 0.000000 6 H 1.083921 2.074155 2.523137 3.096286 1.843071 7 H 1.083921 2.074155 2.523137 3.096286 1.843071 8 X 1.000000 1.864839 1.574047 2.880495 0.216077 9 N 2.200000 3.774047 3.904283 4.901342 2.259854 10 X 2.416609 3.904283 3.774047 5.002315 1.994679 11 N 3.329986 4.904033 5.004951 6.031328 3.299909 6 7 8 9 10 6 H 0.000000 7 H 1.843071 0.000000 8 X 1.799717 1.799717 0.000000 9 N 2.259854 2.259854 2.416609 0.000000 10 X 2.677879 2.677879 2.200000 1.000000 0.000000 11 N 3.299909 3.299909 3.476896 1.129986 1.508930 11 11 N 0.000000 Interatomic angles: C1-N2-X3= 90. C1-N2-N4=180. X3-N2-N4= 90. N2-C1-H5=100.9747 N2-C1-H6=100.9747 H5-C1-H6=116.464 N2-C1-H7=100.9747 H5-C1-H7=116.464 H6-C1-H7=116.464 N2-C1-X8= 90. H5-C1-X8= 10.9747 H6-C1-X8=119.3968 H7-C1-X8=119.3968 N2-C1-N9=180. H5-C1-N9= 79.0253 H6-C1-N9= 79.0253 H7-C1-N9= 79.0253 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 -0.254087 2 7 0.000000 0.000000 -1.828134 3 7 0.000000 0.000000 -2.955430 4 1 0.000000 1.064098 -0.047736 5 1 -0.921536 -0.532049 -0.047736 6 1 0.921536 -0.532049 -0.047736 7 7 0.000000 0.000000 1.945913 8 7 0.000000 0.000000 3.075899 ---------------------------------------------------------- Rotational constants (GHZ): 147.6208858 1.4151834 1.4151834 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 133.7011810830 Hartrees. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital Symmetries: Occupied (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (?A) (?A) (A1) (E) (E) (A1) (E) (E) Virtual (E) (E) (E) (E) (A1) (A1) (?B) (?B) (A1) (A1) (A1) (?C) (?C) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (A1) (E) (E) (?C) (?C) (A1) (A1) (A1) (?B) (?B) (?B) (?B) (A1) (E) (E) (A1) (E) (E) (?B) (?C) (?B) (?B) (E) (E) (A1) (?A) (?A) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (A1) (A1) (A1) (A1) (A1) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -16.00680 -16.00336 -15.87931 -15.86260 -11.56653 Alpha occ. eigenvalues -- -1.73870 -1.61539 -1.32585 -1.06352 -0.95894 Alpha occ. eigenvalues -- -0.92369 -0.92369 -0.90466 -0.82978 -0.82978 Alpha occ. eigenvalues -- -0.78570 -0.76076 -0.76076 Alpha virt. eigenvalues -- -0.11885 -0.11885 -0.01316 -0.01316 0.02205 Alpha virt. eigenvalues -- 0.03724 0.09332 0.09332 0.38127 0.46844 Alpha virt. eigenvalues -- 0.49493 0.49588 0.49588 0.62327 0.62327 Alpha virt. eigenvalues -- 0.63543 0.66430 0.70196 0.70196 0.77998 Alpha virt. eigenvalues -- 0.77998 0.80375 0.85861 0.86970 0.87390 Alpha virt. eigenvalues -- 0.87390 0.95554 0.95554 1.04363 1.35532 Alpha virt. eigenvalues -- 1.38129 1.40780 1.40780 1.44960 1.44960 Alpha virt. eigenvalues -- 1.49841 1.56473 1.56473 1.65291 1.65604 Alpha virt. eigenvalues -- 1.65604 1.89966 1.89966 1.95327 1.95327 Alpha virt. eigenvalues -- 2.07335 2.07335 2.12181 2.30721 2.30721 Alpha virt. eigenvalues -- 2.54636 2.58431 2.71288 2.71288 2.73904 Alpha virt. eigenvalues -- 2.73904 3.06005 3.15989 3.54330 3.57054 Alpha virt. eigenvalues -- 3.86326 3.93279 4.52465 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.244388 -0.081817 -0.013501 0.381713 0.381713 0.381713 2 N -0.081817 6.401414 0.675465 -0.027024 -0.027024 -0.027024 3 N -0.013501 0.675465 6.193436 -0.000554 -0.000554 -0.000554 4 H 0.381713 -0.027024 -0.000554 0.358182 -0.013368 -0.013368 5 H 0.381713 -0.027024 -0.000554 -0.013368 0.358182 -0.013368 6 H 0.381713 -0.027024 -0.000554 -0.013368 -0.013368 0.358182 7 N -0.054007 0.003942 -0.000006 -0.011295 -0.011295 -0.011295 8 N -0.001412 -0.000044 0.000000 0.000087 0.000087 0.000087 7 8 1 C -0.054007 -0.001412 2 N 0.003942 -0.000044 3 N -0.000006 0.000000 4 H -0.011295 0.000087 5 H -0.011295 0.000087 6 H -0.011295 0.000087 7 N 6.440372 0.679703 8 N 0.679703 6.251840 Total atomic charges: 1 1 C -0.238791 2 N 0.082112 3 N 0.146267 4 H 0.325626 5 H 0.325626 6 H 0.325626 7 N -0.036118 8 N 0.069652 Sum of Mulliken charges= 1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.738087 2 N 0.082112 3 N 0.146267 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 N -0.036118 8 N 0.069652 Sum of Mulliken charges= 1.00000 Electronic spatial extent (au): = 693.1341 Charge= 1.0000 electrons Dipole moment (Debye): X= 0.0000 Y= 0.0000 Z= -3.5486 Tot= 3.5486 Quadrupole moment (Debye-Ang): XX= -25.0240 YY= -25.0240 ZZ= -12.5654 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= 0.0000 YYY= 1.3521 ZZZ= -23.1588 XYY= 0.0000 XXY= -1.3521 XXZ= -1.3607 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.3607 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -25.9206 YYYY= -25.9206 ZZZZ= -713.4079 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0092 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -8.6402 XXZZ= -132.5984 YYZZ= -132.5984 XXYZ= -0.0092 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.337011810830D+02 E-N=-8.599965936317D+02 KE= 2.558262773598D+02 Symmetry A' KE= 2.471584975097D+02 Symmetry A" KE= 8.667779850013D+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=2.2 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=1.57404659\NN1=1.12729565\CH=1.08392107\HCN=100.97466062\NN2=1 .12998625\CN2=2.2\\Version=SGI-G94RevC.3\HF=-257.1238224\MP2=-257.9150 767\RMSD=8.839e-09\RMSF=1.031e-02\Dipole=0.,0.,1.3749918\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 15 minutes 59.4 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 94