Entering Gaussian System, Link 0=g94 Input=c3v_26.com Output=c3v_26.log Initial command: /nilofahr/gaussian/g94/l1.exe /itchy-tmp/g94-13087.inp -scrdir=/itchy-tmp/ Default is to use 3 processors via fork/threads. Entering Link 1 = /nilofahr/gaussian/g94/l1.exe PID= 13089. 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_26 %mem=16000000 %rwf=/itchy-tmp/c3v_26 %d2e=/itchy-tmp/c3v_26 %int=/itchy-tmp/c3v_26 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=2.6 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 2.6 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 2.6 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 2.600000( 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 -2.600000 10 -1 1.000000 0.000000 -2.600000 11 7 0.000000 0.000000 -3.700000 ---------------------------------------------------------- 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 2.600000 4.050000 4.171630 5.150000 2.448483 10 X 2.785678 4.171630 4.050000 5.246189 2.240918 11 N 3.700000 5.150000 5.246189 6.250000 3.483533 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 2.448483 2.448483 2.785678 0.000000 10 X 2.825199 2.825199 2.600000 1.000000 0.000000 11 N 3.483533 3.483533 3.832754 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 -0.464253 2 7 0.000000 0.000000 -1.914253 3 7 0.000000 0.000000 -3.014253 4 1 0.000000 0.986677 -0.105132 5 1 -0.854488 -0.493339 -0.105132 6 1 0.854488 -0.493339 -0.105132 7 7 0.000000 0.000000 2.135747 8 7 0.000000 0.000000 3.235747 ---------------------------------------------------------- Rotational constants (GHZ): 171.6961769 1.2855679 1.2855679 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 133.1041810157 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.035D-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) (?D) (?D) (?C) (?D) (A1) (?C) (?C) (A1) (?D) (?C) (?C) (?D) (?C) (?C) (A1) (?C) (?E) (?E) (?C) (?E) (?E) 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) = -257.149061556 A.U. after 12 cycles Convg = 0.5308D-08 -V/T = 2.0035 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 = 0.3407194331D-01 E2= -0.1001498026D+00 alpha-beta T2 = 0.1922598296D+00 E2= -0.5717353612D+00 beta-beta T2 = 0.3407194331D-01 E2= -0.1001498026D+00 ANorm= 0.1122677031D+01 E2 = -0.7720349664D+00 EUMP2 = -0.25792109652286D+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= 2.90D-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 0.009533258 2 7 0.000000000 0.000000000 -0.071435045 3 7 0.000000000 0.000000000 0.071462571 4 1 0.033204992 0.000000000 0.000505406 5 1 -0.016602496 -0.028756366 0.000505406 6 1 -0.016602496 0.028756366 0.000505406 7 7 0.000000000 0.000000000 0.068542896 8 7 0.000000000 0.000000000 -0.079619898 ------------------------------------------------------------------- Cartesian Forces: Max 0.079619898 RMS 0.032045986 ------------------------------------------------------------------------ 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 0.071463( 3) 3 0.000000( 12) 1 0.000000( 20) 0 4 H 1 0.031030( 4) 2 -0.023477( 13) 3 0.000000( 21) 0 5 H 1 0.031030( 5) 2 -0.023477( 14) 3 0.000000( 22) 0 6 H 1 0.031030( 6) 2 -0.023477( 15) 3 0.000000( 23) 0 X 1 0.000000( 7) 2 0.000000( 16) 3 0.000000( 24) 0 7 N 1 0.011077( 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 0.079620( 10) 10 0.000000( 19) 1 0.000000( 27) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.079619898 RMS 0.024427439 ********************************************************************** 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) (?A) (?A) (A1) (A1) (?B) (?B) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (?C) (?C) (A1) (A1) (A1) (A1) (?A) (?A) (?C) (?C) (A1) (E) (E) (A1) (E) (E) (?B) (?A) (?C) (?C) (E) (E) (A1) (?A) (?A) (A1) (A1) (E) (E) (?B) (?A) (A1) (A1) (A1) (A1) (A1) (A1) (A1) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -16.03502 -16.02443 -15.84943 -15.83833 -11.54221 Alpha occ. eigenvalues -- -1.78888 -1.61884 -1.37487 -1.07235 -0.95884 Alpha occ. eigenvalues -- -0.95867 -0.95867 -0.92107 -0.82789 -0.82789 Alpha occ. eigenvalues -- -0.77866 -0.75675 -0.75675 Alpha virt. eigenvalues -- -0.13127 -0.13127 0.01625 0.01625 0.04345 Alpha virt. eigenvalues -- 0.08306 0.11987 0.11987 0.32228 0.44336 Alpha virt. eigenvalues -- 0.47381 0.47381 0.51331 0.62771 0.62771 Alpha virt. eigenvalues -- 0.62969 0.65591 0.70243 0.70243 0.78157 Alpha virt. eigenvalues -- 0.79075 0.79075 0.86933 0.86933 0.91229 Alpha virt. eigenvalues -- 0.95976 0.95976 0.97033 1.05501 1.30125 Alpha virt. eigenvalues -- 1.38120 1.38696 1.38696 1.42376 1.42376 Alpha virt. eigenvalues -- 1.54065 1.57267 1.57267 1.58364 1.70339 Alpha virt. eigenvalues -- 1.70339 1.90597 1.90597 1.96826 1.96826 Alpha virt. eigenvalues -- 2.11117 2.11117 2.16574 2.33595 2.33595 Alpha virt. eigenvalues -- 2.59985 2.63875 2.79051 2.79051 2.82038 Alpha virt. eigenvalues -- 2.82038 3.15058 3.22348 3.57491 3.60376 Alpha virt. eigenvalues -- 3.87205 4.03651 4.61301 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.225227 0.009978 -0.025814 0.377726 0.377726 0.377726 2 N 0.009978 6.204697 0.675023 -0.022323 -0.022323 -0.022323 3 N -0.025814 0.675023 6.199271 -0.000489 -0.000489 -0.000489 4 H 0.377726 -0.022323 -0.000489 0.349959 -0.015553 -0.015553 5 H 0.377726 -0.022323 -0.000489 -0.015553 0.349959 -0.015553 6 H 0.377726 -0.022323 -0.000489 -0.015553 -0.015553 0.349959 7 N -0.016231 0.001311 0.000002 -0.000343 -0.000343 -0.000343 8 N -0.000419 -0.000016 0.000000 -0.000055 -0.000055 -0.000055 7 8 1 C -0.016231 -0.000419 2 N 0.001311 -0.000016 3 N 0.000002 0.000000 4 H -0.000343 -0.000055 5 H -0.000343 -0.000055 6 H -0.000343 -0.000055 7 N 6.385671 0.675046 8 N 0.675046 6.263716 Total atomic charges: 1 1 C -0.325919 2 N 0.175975 3 N 0.152984 4 H 0.326631 5 H 0.326631 6 H 0.326631 7 N -0.044771 8 N 0.061838 Sum of Mulliken charges= 1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.653973 2 N 0.175975 3 N 0.152984 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 N -0.044771 8 N 0.061838 Sum of Mulliken charges= 1.00000 Electronic spatial extent (au): = 754.5870 Charge= 1.0000 electrons Dipole moment (Debye): X= 0.0000 Y= 0.0000 Z= -4.9814 Tot= 4.9814 Quadrupole moment (Debye-Ang): XX= -24.9856 YY= -24.9856 ZZ= -10.4923 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= 0.0000 YYY= 1.0265 ZZZ= -33.3334 XYY= 0.0000 XXY= -1.0265 XXZ= -1.8333 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.8333 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -25.2634 YYYY= -25.2634 ZZZZ= -779.7881 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0088 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -8.4211 XXZZ= -143.6724 YYZZ= -143.6724 XXYZ= -0.0088 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.331041810157D+02 E-N=-8.589846369391D+02 KE= 2.562572771071D+02 Symmetry A' KE= 2.474320093753D+02 Symmetry A" KE= 8.825267731832D+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 1.47077 NN2 0.00000 0.00000 0.00000 0.00000 1.76720 CN2 0.00000 0.00000 0.00000 0.00000 0.00000 CN2 CN2 0.03091 Eigenvalues --- 0.38245 1.19630 1.47077 1.76720 1.76720 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.68928151D-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 0.00003 0.00000 0.00007 0.00007 2.74017 NN1 2.07870 0.07146 0.00000 0.04006 0.04006 2.11875 CH 1.98421 0.09309 0.00000 0.07673 0.07673 2.06094 HCN 1.91986 -0.07043 0.00000 -0.04734 -0.04734 1.87252 NN2 2.07870 0.07962 0.00000 0.04463 0.04463 2.12333 CN2 4.91329 0.01108 0.00000 0.00000 0.00000 4.91329 Item Value Threshold Converged? Maximum Force 0.093089 0.000450 NO RMS Force 0.070813 0.000300 NO Maximum Displacement 0.076730 0.001800 NO RMS Displacement 0.044206 0.001200 NO Predicted change in Energy=-8.347374D-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 1.450036( 1) 3 X 2 1.000000( 2) 1 90.000( 11) 4 3 N 2 1.121196( 3) 3 90.000( 12) 1 180.000( 20) 0 5 4 H 1 1.090604( 4) 2 107.287( 13) 3 0.000( 21) 0 6 5 H 1 1.090604( 5) 2 107.287( 14) 3 120.000( 22) 0 7 6 H 1 1.090604( 6) 2 107.287( 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 2.600000( 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 1.123616( 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 1.450036 3 -1 1.000000 0.000000 1.450036 4 7 0.000000 0.000000 2.571233 5 1 1.041337 0.000000 -0.324090 6 1 -0.520668 -0.901824 -0.324090 7 1 -0.520668 0.901824 -0.324090 8 -1 1.000000 0.000000 0.000000 9 7 0.000000 0.000000 -2.600000 10 -1 1.000000 0.000000 -2.600000 11 7 0.000000 0.000000 -3.723616 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.450036 0.000000 3 X 1.761422 1.000000 0.000000 4 N 2.571233 1.121196 1.502359 0.000000 5 H 1.090604 2.057160 1.774608 3.076894 0.000000 6 H 1.090604 2.057160 2.504645 3.076894 1.803648 7 H 1.090604 2.057160 2.504645 3.076894 1.803648 8 X 1.000000 1.761422 1.450036 2.758847 0.326716 9 N 2.600000 4.050036 4.171666 5.171233 2.502828 10 X 2.785678 4.171666 4.050036 5.267034 2.276285 11 N 3.723616 5.173652 5.269410 6.294849 3.555441 6 7 8 9 10 6 H 0.000000 7 H 1.803648 0.000000 8 X 1.797430 1.797430 0.000000 9 N 2.502828 2.502828 2.785678 0.000000 10 X 2.881924 2.881924 2.600000 1.000000 0.000000 11 N 3.555441 3.555441 3.855557 1.123616 1.504165 11 11 N 0.000000 Interatomic angles: C1-N2-X3= 90. C1-N2-N4=180. X3-N2-N4= 90. N2-C1-H5=107.2875 N2-C1-H6=107.2875 H5-C1-H6=111.5639 N2-C1-H7=107.2875 H5-C1-H7=111.5639 H6-C1-H7=111.5639 N2-C1-X8= 90. H5-C1-X8= 17.2875 H6-C1-X8=118.5166 H7-C1-X8=118.5166 N2-C1-N9=180. H5-C1-N9= 72.7125 H6-C1-N9= 72.7125 H7-C1-N9= 72.7125 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 -0.461857 2 7 0.000000 0.000000 -1.911893 3 7 0.000000 0.000000 -3.033090 4 1 0.000000 1.041337 -0.137766 5 1 -0.901824 -0.520668 -0.137766 6 1 0.901824 -0.520668 -0.137766 7 7 0.000000 0.000000 2.138143 8 7 0.000000 0.000000 3.261759 ---------------------------------------------------------- Rotational constants (GHZ): 154.1446085 1.2721617 1.2721617 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 131.4331404096 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.227D-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) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (?C) (?C) (A1) (A1) (A1) (A1) (?A) (?A) (?C) (?C) (A1) (E) (E) (A1) (E) (E) (?B) (?A) (?C) (?C) (E) (E) (A1) (?A) (?A) (A1) (A1) (E) (E) (?C) (?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) = -257.142767065 A.U. after 11 cycles Convg = 0.1948D-08 -V/T = 2.0052 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 = 0.3586579017D-01 E2= -0.1024231382D+00 alpha-beta T2 = 0.2015853692D+00 E2= -0.5827805338D+00 beta-beta T2 = 0.3586579017D-01 E2= -0.1024231382D+00 ANorm= 0.1128413466D+01 E2 = -0.7876268103D+00 EUMP2 = -0.25793039387554D+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 -0.007727324 2 7 0.000000000 0.000000000 -0.008617510 3 7 0.000000000 0.000000000 0.015336581 4 1 0.000258511 0.000000000 0.003827570 5 1 -0.000129256 -0.000223877 0.003827570 6 1 -0.000129256 0.000223877 0.003827570 7 7 0.000000000 0.000000000 0.004277989 8 7 0.000000000 0.000000000 -0.014752448 ------------------------------------------------------------------- Cartesian Forces: Max 0.015336581 RMS 0.005201246 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 N 1 0.006719( 1) X 2 0.000000( 2) 1 0.000000( 11) 3 N 2 0.015337( 3) 3 0.000000( 12) 1 0.000000( 20) 0 4 H 1 -0.000891( 4) 2 -0.007690( 13) 3 0.000000( 21) 0 5 H 1 -0.000891( 5) 2 -0.007690( 14) 3 0.000000( 22) 0 6 H 1 -0.000891( 6) 2 -0.007690( 15) 3 0.000000( 23) 0 X 1 0.000000( 7) 2 0.000000( 16) 3 0.000000( 24) 0 7 N 1 0.010474( 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 0.014752( 10) 10 0.000000( 19) 1 0.000000( 27) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.015336581 RMS 0.005400654 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= 1.11D+00 RLast= 1.08D-01 DXMaxT set to 3.25D-01 The second derivative matrix: CN1 NN1 CH HCN NN2 CN1 0.38241 NN1 -0.01152 1.71712 CH -0.02197 -0.04119 1.22227 HCN 0.01363 0.06764 0.06486 1.38084 NN2 -0.01283 -0.05181 -0.03825 0.07065 1.71392 CN2 0.00000 0.00103 0.00197 -0.00122 0.00115 CN2 CN2 0.03091 Eigenvalues --- 0.38128 1.18399 1.38704 1.69687 1.76737 Eigenvalues --- 1000.00000 RFO step: Lambda=-6.09050829D-04. Quartic linear search produced a step of 0.16411. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) CN1 2.74017 0.00672 0.00001 0.02037 0.02039 2.76056 NN1 2.11875 0.01534 0.00657 0.00449 0.01106 2.12982 CH 2.06094 -0.00267 0.01259 -0.01240 0.00019 2.06113 HCN 1.87252 -0.02307 -0.00777 -0.01184 -0.01961 1.85291 NN2 2.12333 0.01475 0.00732 0.00347 0.01079 2.13412 CN2 4.91329 0.01047 0.00000 0.00000 0.00000 4.91329 Item Value Threshold Converged? Maximum Force 0.023071 0.000450 NO RMS Force 0.014404 0.000300 NO Maximum Displacement 0.020386 0.001800 NO RMS Displacement 0.013159 0.001200 NO Predicted change in Energy=-5.026918D-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 1.460824( 1) 3 X 2 1.000000( 2) 1 90.000( 11) 4 3 N 2 1.127050( 3) 3 90.000( 12) 1 180.000( 20) 0 5 4 H 1 1.090703( 4) 2 106.164( 13) 3 0.000( 21) 0 6 5 H 1 1.090703( 5) 2 106.164( 14) 3 120.000( 22) 0 7 6 H 1 1.090703( 6) 2 106.164( 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 2.600000( 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 1.129326( 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 1.460824 3 -1 1.000000 0.000000 1.460824 4 7 0.000000 0.000000 2.587874 5 1 1.047587 0.000000 -0.303634 6 1 -0.523794 -0.907237 -0.303634 7 1 -0.523794 0.907237 -0.303634 8 -1 1.000000 0.000000 0.000000 9 7 0.000000 0.000000 -2.600000 10 -1 1.000000 0.000000 -2.600000 11 7 0.000000 0.000000 -3.729326 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.460824 0.000000 3 X 1.770313 1.000000 0.000000 4 N 2.587874 1.127050 1.506732 0.000000 5 H 1.090703 2.052012 1.765100 3.075428 0.000000 6 H 1.090703 2.052012 2.501668 3.075428 1.814475 7 H 1.090703 2.052012 2.501668 3.075428 1.814475 8 X 1.000000 1.770313 1.460824 2.774363 0.307341 9 N 2.600000 4.060824 4.182140 5.187874 2.524031 10 X 2.785678 4.182140 4.060824 5.283374 2.296859 11 N 3.729326 5.190150 5.285608 6.317200 3.582290 6 7 8 9 10 6 H 0.000000 7 H 1.814475 0.000000 8 X 1.799228 1.799228 0.000000 9 N 2.524031 2.524031 2.785678 0.000000 10 X 2.901434 2.901434 2.600000 1.000000 0.000000 11 N 3.582290 3.582290 3.861071 1.129326 1.508435 11 11 N 0.000000 Interatomic angles: C1-N2-X3= 90. C1-N2-N4=180. X3-N2-N4= 90. N2-C1-H5=106.1638 N2-C1-H6=106.1638 H5-C1-H6=112.5664 N2-C1-H7=106.1638 H5-C1-H7=112.5664 H6-C1-H7=112.5664 N2-C1-X8= 90. H5-C1-X8= 16.1638 H6-C1-X8=118.7007 H7-C1-X8=118.7007 N2-C1-N9=180. H5-C1-N9= 73.8362 H6-C1-N9= 73.8362 H7-C1-N9= 73.8362 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 -0.456089 2 7 0.000000 0.000000 -1.916913 3 7 0.000000 0.000000 -3.043963 4 1 0.000000 1.047587 -0.152455 5 1 -0.907237 -0.523794 -0.152455 6 1 0.907237 -0.523794 -0.152455 7 7 0.000000 0.000000 2.143911 8 7 0.000000 0.000000 3.273237 ---------------------------------------------------------- Rotational constants (GHZ): 152.3106640 1.2640189 1.2640189 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 130.9033514818 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.286D-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) (?C) (?C) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (?D) (?D) (A1) (A1) (A1) (?C) (?C) (?C) (?C) (A1) (E) (E) (A1) (E) (E) (?B) (?C) (?D) (?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) = -257.140033757 A.U. after 10 cycles Convg = 0.5193D-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 = 0.3628476064D-01 E2= -0.1028850078D+00 alpha-beta T2 = 0.2037386089D+00 E2= -0.5851930121D+00 beta-beta T2 = 0.3628476064D-01 E2= -0.1028850078D+00 ANorm= 0.1129738080D+01 E2 = -0.7909630277D+00 EUMP2 = -0.25793099678498D+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= 4.23D-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 -0.000349334 2 7 0.000000000 0.000000000 0.004222667 3 7 0.000000000 0.000000000 0.001016487 4 1 -0.000758487 0.000000000 0.001650174 5 1 0.000379244 0.000656869 0.001650174 6 1 0.000379244 -0.000656869 0.001650174 7 7 0.000000000 0.000000000 -0.009060610 8 7 0.000000000 0.000000000 -0.000779733 ------------------------------------------------------------------- Cartesian Forces: Max 0.009060610 RMS 0.002156231 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 N 1 0.005239( 1) X 2 0.000000( 2) 1 0.000000( 11) 3 N 2 0.001016( 3) 3 0.000000( 12) 1 0.000000( 20) 0 4 H 1 -0.001188( 4) 2 -0.002832( 13) 3 0.000000( 21) 0 5 H 1 -0.001188( 5) 2 -0.002832( 14) 3 0.000000( 22) 0 6 H 1 -0.001188( 6) 2 -0.002832( 15) 3 0.000000( 23) 0 X 1 0.000000( 7) 2 0.000000( 16) 3 0.000000( 24) 0 7 N 1 0.009840( 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 0.000780( 10) 10 0.000000( 19) 1 0.000000( 27) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.009840343 RMS 0.002389861 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= 1.20D+00 RLast= 3.22D-02 DXMaxT set to 3.25D-01 The second derivative matrix: CN1 NN1 CH HCN NN2 CN1 0.28161 NN1 -0.06319 1.68692 CH 0.00063 -0.01831 1.27728 HCN 0.16256 0.15881 0.04793 1.16152 NN2 -0.06199 -0.07988 -0.01208 0.15877 1.68815 CN2 0.00553 0.00511 0.00409 -0.00781 0.00527 CN2 CN2 0.03091 Eigenvalues --- 0.24029 1.09456 1.29179 1.70138 1.76746 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.29593421D-04. Quartic linear search produced a step of 0.48229. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) CN1 2.76056 0.00524 0.00983 0.01722 0.02705 2.78761 NN1 2.12982 0.00102 0.00533 -0.00267 0.00266 2.13248 CH 2.06113 -0.00356 0.00009 -0.00309 -0.00300 2.05813 HCN 1.85291 -0.00849 -0.00946 -0.00296 -0.01242 1.84049 NN2 2.13412 0.00078 0.00520 -0.00271 0.00249 2.13661 CN2 4.91329 0.00984 0.00000 0.00000 0.00000 4.91329 Item Value Threshold Converged? Maximum Force 0.008495 0.000450 NO RMS Force 0.004774 0.000300 NO Maximum Displacement 0.027054 0.001800 NO RMS Displacement 0.012304 0.001200 NO Predicted change in Energy=-1.374868D-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 1.475141( 1) 3 X 2 1.000000( 2) 1 90.000( 11) 4 3 N 2 1.128459( 3) 3 90.000( 12) 1 180.000( 20) 0 5 4 H 1 1.089118( 4) 2 105.452( 13) 3 0.000( 21) 0 6 5 H 1 1.089118( 5) 2 105.452( 14) 3 120.000( 22) 0 7 6 H 1 1.089118( 6) 2 105.452( 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 2.600000( 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 1.130645( 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 1.475141 3 -1 1.000000 0.000000 1.475141 4 7 0.000000 0.000000 2.603600 5 1 1.049748 0.000000 -0.290182 6 1 -0.524874 -0.909109 -0.290182 7 1 -0.524874 0.909109 -0.290182 8 -1 1.000000 0.000000 0.000000 9 7 0.000000 0.000000 -2.600000 10 -1 1.000000 0.000000 -2.600000 11 7 0.000000 0.000000 -3.730645 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.475141 0.000000 3 X 1.782145 1.000000 0.000000 4 N 2.603600 1.128459 1.507787 0.000000 5 H 1.089118 2.053858 1.766023 3.078302 0.000000 6 H 1.089118 2.053858 2.503614 3.078302 1.818217 7 H 1.089118 2.053858 2.503614 3.078302 1.818217 8 X 1.000000 1.782145 1.475141 2.789038 0.294415 9 N 2.600000 4.075141 4.196042 5.203600 2.537170 10 X 2.785678 4.196042 4.075141 5.298816 2.310354 11 N 3.730645 5.205786 5.300962 6.334245 3.597049 6 7 8 9 10 6 H 0.000000 7 H 1.818217 0.000000 8 X 1.798868 1.798868 0.000000 9 N 2.537170 2.537170 2.785678 0.000000 10 X 2.913242 2.913242 2.600000 1.000000 0.000000 11 N 3.597049 3.597049 3.862345 1.130645 1.509423 11 11 N 0.000000 Interatomic angles: C1-N2-X3= 90. C1-N2-N4=180. X3-N2-N4= 90. N2-C1-H5=105.4524 N2-C1-H6=105.4524 H5-C1-H6=113.1735 N2-C1-H7=105.4524 H5-C1-H7=113.1735 H6-C1-H7=113.1735 N2-C1-X8= 90. H5-C1-X8= 15.4524 H6-C1-X8=118.8113 H7-C1-X8=118.8113 N2-C1-N9=180. H5-C1-N9= 74.5476 H6-C1-N9= 74.5476 H7-C1-N9= 74.5476 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 -0.449564 2 7 0.000000 0.000000 -1.924705 3 7 0.000000 0.000000 -3.053164 4 1 0.000000 1.049748 -0.159382 5 1 -0.909109 -0.524874 -0.159382 6 1 0.909109 -0.524874 -0.159382 7 7 0.000000 0.000000 2.150436 8 7 0.000000 0.000000 3.281081 ---------------------------------------------------------- Rotational constants (GHZ): 151.6842362 1.2569165 1.2569165 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 130.5497411821 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.312D-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) (?C) (?C) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (?C) (?C) (A1) (A1) (A1) (?B) (?B) (?B) (?B) (A1) (A1) (E) (E) (E) (E) (?B) (?B) (?C) (?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) = -257.139828680 A.U. after 10 cycles Convg = 0.5278D-08 -V/T = 2.0056 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 = 0.3635335030D-01 E2= -0.1028771329D+00 alpha-beta T2 = 0.2042293387D+00 E2= -0.5855719808D+00 beta-beta T2 = 0.3635335030D-01 E2= -0.1028771329D+00 ANorm= 0.1130015946D+01 E2 = -0.7913262466D+00 EUMP2 = -0.25793115492694D+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= 2.77D-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 0.006568495 2 7 0.000000000 0.000000000 0.004084399 3 7 0.000000000 0.000000000 -0.002555898 4 1 -0.000245400 0.000000000 0.000403112 5 1 0.000122700 0.000212522 0.000403112 6 1 0.000122700 -0.000212522 0.000403112 7 7 0.000000000 0.000000000 -0.011692395 8 7 0.000000000 0.000000000 0.002386062 ------------------------------------------------------------------- Cartesian Forces: Max 0.011692395 RMS 0.002954048 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 N 1 0.001529( 1) X 2 0.000000( 2) 1 0.000000( 11) 3 N 2 -0.002556( 3) 3 0.000000( 12) 1 0.000000( 20) 0 4 H 1 -0.000344( 4) 2 -0.000665( 13) 3 0.000000( 21) 0 5 H 1 -0.000344( 5) 2 -0.000665( 14) 3 0.000000( 22) 0 6 H 1 -0.000344( 6) 2 -0.000665( 15) 3 0.000000( 23) 0 X 1 0.000000( 7) 2 0.000000( 16) 3 0.000000( 24) 0 7 N 1 0.009306( 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 -0.002386( 10) 10 0.000000( 19) 1 0.000000( 27) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.009306333 RMS 0.001951751 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= 1.15D+00 RLast= 3.01D-02 DXMaxT set to 3.25D-01 The second derivative matrix: CN1 NN1 CH HCN NN2 CN1 0.24275 NN1 -0.01075 1.71488 CH 0.04201 -0.00179 1.29214 HCN 0.22349 0.13144 0.00929 1.10854 NN2 -0.01136 -0.05201 0.00522 0.13152 1.71599 CN2 0.01113 0.00632 0.00365 -0.01113 0.00644 CN2 CN2 0.03091 Eigenvalues --- 0.18470 1.10518 1.29506 1.72184 1.76751 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.53741015D-05. Quartic linear search produced a step of 0.28857. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) CN1 2.78761 0.00153 0.00781 0.00222 0.01003 2.79764 NN1 2.13248 -0.00256 0.00077 -0.00212 -0.00136 2.13112 CH 2.05813 -0.00103 -0.00086 -0.00031 -0.00117 2.05696 HCN 1.84049 -0.00200 -0.00358 -0.00011 -0.00369 1.83680 NN2 2.13661 -0.00239 0.00072 -0.00196 -0.00124 2.13537 CN2 4.91329 0.00931 0.00000 0.00000 0.00000 4.91329 Item Value Threshold Converged? Maximum Force 0.002556 0.000450 NO RMS Force 0.001980 0.000300 NO Maximum Displacement 0.010026 0.001800 NO RMS Displacement 0.004451 0.001200 NO Predicted change in Energy=-1.626728D-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 1.480446( 1) 3 X 2 1.000000( 2) 1 90.000( 11) 4 3 N 2 1.127742( 3) 3 90.000( 12) 1 180.000( 20) 0 5 4 H 1 1.088497( 4) 2 105.241( 13) 3 0.000( 21) 0 6 5 H 1 1.088497( 5) 2 105.241( 14) 3 120.000( 22) 0 7 6 H 1 1.088497( 6) 2 105.241( 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 2.600000( 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 1.129989( 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 1.480446 3 -1 1.000000 0.000000 1.480446 4 7 0.000000 0.000000 2.608188 5 1 1.050213 0.000000 -0.286145 6 1 -0.525107 -0.909511 -0.286145 7 1 -0.525107 0.909511 -0.286145 8 -1 1.000000 0.000000 0.000000 9 7 0.000000 0.000000 -2.600000 10 -1 1.000000 0.000000 -2.600000 11 7 0.000000 0.000000 -3.729989 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.480446 0.000000 3 X 1.786539 1.000000 0.000000 4 N 2.608188 1.127742 1.507250 0.000000 5 H 1.088497 2.055186 1.767304 3.078979 0.000000 6 H 1.088497 2.055186 2.504796 3.078979 1.819023 7 H 1.088497 2.055186 2.504796 3.078979 1.819023 8 X 1.000000 1.786539 1.480446 2.793322 0.290517 9 N 2.600000 4.080446 4.201195 5.208188 2.541038 10 X 2.785678 4.201195 4.080446 5.303322 2.314400 11 N 3.729989 5.210435 5.305529 6.338177 3.600418 6 7 8 9 10 6 H 0.000000 7 H 1.819023 0.000000 8 X 1.798622 1.798622 0.000000 9 N 2.541038 2.541038 2.785678 0.000000 10 X 2.916691 2.916691 2.600000 1.000000 0.000000 11 N 3.600418 3.600418 3.861712 1.129989 1.508932 11 11 N 0.000000 Interatomic angles: C1-N2-X3= 90. C1-N2-N4=180. X3-N2-N4= 90. N2-C1-H5=105.241 N2-C1-H6=105.241 H5-C1-H6=113.3496 N2-C1-H7=105.241 H5-C1-H7=113.3496 H6-C1-H7=113.3496 N2-C1-X8= 90. H5-C1-X8= 15.241 H6-C1-X8=118.8432 H7-C1-X8=118.8432 N2-C1-N9=180. H5-C1-N9= 74.759 H6-C1-N9= 74.759 H7-C1-N9= 74.759 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 -0.447241 2 7 0.000000 0.000000 -1.927687 3 7 0.000000 0.000000 -3.055429 4 1 0.000000 1.050213 -0.161096 5 1 -0.909511 -0.525107 -0.161096 6 1 0.909511 -0.525107 -0.161096 7 7 0.000000 0.000000 2.152759 8 7 0.000000 0.000000 3.282748 ---------------------------------------------------------- Rotational constants (GHZ): 151.5499589 1.2549628 1.2549628 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 130.4808007589 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.310D-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) (?C) (?C) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (?C) (?C) (A1) (A1) (A1) (?B) (?B) (?B) (?B) (A1) (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) = -257.140482434 A.U. after 9 cycles Convg = 0.6911D-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 = 0.3628583000D-01 E2= -0.1027559889D+00 alpha-beta T2 = 0.2039637210D+00 E2= -0.5851783776D+00 beta-beta T2 = 0.3628583000D-01 E2= -0.1027559889D+00 ANorm= 0.1129838653D+01 E2 = -0.7906903555D+00 EUMP2 = -0.25793117278940D+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= 3.80D-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 0.008766528 2 7 0.000000000 0.000000000 0.001118083 3 7 0.000000000 0.000000000 -0.000968324 4 1 0.000009863 0.000000000 0.000071274 5 1 -0.000004931 -0.000008541 0.000071274 6 1 -0.000004931 0.000008541 0.000071274 7 7 0.000000000 0.000000000 -0.009978287 8 7 0.000000000 0.000000000 0.000848177 ------------------------------------------------------------------- Cartesian Forces: Max 0.009978287 RMS 0.002733594 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 N 1 0.000150( 1) X 2 0.000000( 2) 1 0.000000( 11) 3 N 2 -0.000968( 3) 3 0.000000( 12) 1 0.000000( 20) 0 4 H 1 -0.000009( 4) 2 -0.000147( 13) 3 0.000000( 21) 0 5 H 1 -0.000009( 5) 2 -0.000147( 14) 3 0.000000( 22) 0 6 H 1 -0.000009( 6) 2 -0.000147( 15) 3 0.000000( 23) 0 X 1 0.000000( 7) 2 0.000000( 16) 3 0.000000( 24) 0 7 N 1 0.009130( 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 -0.000848( 10) 10 0.000000( 19) 1 0.000000( 27) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.009130110 RMS 0.001775380 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= 1.10D+00 RLast= 1.09D-02 DXMaxT set to 3.25D-01 The second derivative matrix: CN1 NN1 CH HCN NN2 CN1 0.23678 NN1 0.05680 1.70200 CH 0.04780 -0.01694 1.28210 HCN 0.25855 0.10311 -0.00200 1.08821 NN2 0.04881 -0.06437 -0.00937 0.10580 1.70406 CN2 0.01388 0.00585 0.00234 -0.01176 0.00591 CN2 CN2 0.03091 Eigenvalues --- 0.16171 1.10936 1.28493 1.68966 1.76749 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.93133058D-07. Quartic linear search produced a step of 0.22650. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) CN1 2.79764 0.00015 0.00227 -0.00070 0.00157 2.79921 NN1 2.13112 -0.00097 -0.00031 -0.00035 -0.00066 2.13046 CH 2.05696 -0.00003 -0.00027 0.00017 -0.00009 2.05687 HCN 1.83680 -0.00044 -0.00084 0.00015 -0.00069 1.83611 NN2 2.13537 -0.00085 -0.00028 -0.00030 -0.00058 2.13479 CN2 4.91329 0.00913 0.00000 0.00000 0.00000 4.91329 Item Value Threshold Converged? Maximum Force 0.000968 0.000450 NO RMS Force 0.000612 0.000300 NO Maximum Displacement 0.001569 0.001800 YES RMS Displacement 0.000787 0.001200 YES Predicted change in Energy=-8.825594D-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 1.481277( 1) 3 X 2 1.000000( 2) 1 90.000( 11) 4 3 N 2 1.127393( 3) 3 90.000( 12) 1 180.000( 20) 0 5 4 H 1 1.088449( 4) 2 105.202( 13) 3 0.000( 21) 0 6 5 H 1 1.088449( 5) 2 105.202( 14) 3 120.000( 22) 0 7 6 H 1 1.088449( 6) 2 105.202( 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 2.600000( 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 1.129684( 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 1.481277 3 -1 1.000000 0.000000 1.481277 4 7 0.000000 0.000000 2.608669 5 1 1.050364 0.000000 -0.285407 6 1 -0.525182 -0.909642 -0.285407 7 1 -0.525182 0.909642 -0.285407 8 -1 1.000000 0.000000 0.000000 9 7 0.000000 0.000000 -2.600000 10 -1 1.000000 0.000000 -2.600000 11 7 0.000000 0.000000 -3.729684 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.481277 0.000000 3 X 1.787227 1.000000 0.000000 4 N 2.608669 1.127393 1.506988 0.000000 5 H 1.088449 2.055344 1.767402 3.078790 0.000000 6 H 1.088449 2.055344 2.504955 3.078790 1.819284 7 H 1.088449 2.055344 2.504955 3.078790 1.819284 8 X 1.000000 1.787227 1.481277 2.793771 0.289817 9 N 2.600000 4.081277 4.202002 5.208669 2.541772 10 X 2.785678 4.202002 4.081277 5.303795 2.315141 11 N 3.729684 5.210961 5.306045 6.338354 3.600876 6 7 8 9 10 6 H 0.000000 7 H 1.819284 0.000000 8 X 1.798635 1.798635 0.000000 9 N 2.541772 2.541772 2.785678 0.000000 10 X 2.917356 2.917356 2.600000 1.000000 0.000000 11 N 3.600876 3.600876 3.861417 1.129684 1.508704 11 11 N 0.000000 Interatomic angles: C1-N2-X3= 90. C1-N2-N4=180. X3-N2-N4= 90. N2-C1-H5=105.2015 N2-C1-H6=105.2015 H5-C1-H6=113.3824 N2-C1-H7=105.2015 H5-C1-H7=113.3824 H6-C1-H7=113.3824 N2-C1-X8= 90. H5-C1-X8= 15.2015 H6-C1-X8=118.8491 H7-C1-X8=118.8491 N2-C1-N9=180. H5-C1-N9= 74.7985 H6-C1-N9= 74.7985 H7-C1-N9= 74.7985 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 -0.446875 2 7 0.000000 0.000000 -1.928152 3 7 0.000000 0.000000 -3.055545 4 1 0.000000 1.050364 -0.161468 5 1 -0.909642 -0.525182 -0.161468 6 1 0.909642 -0.525182 -0.161468 7 7 0.000000 0.000000 2.153125 8 7 0.000000 0.000000 3.282809 ---------------------------------------------------------- Rotational constants (GHZ): 151.5064331 1.2547773 1.2547773 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 130.4806593555 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.307D-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) (?C) (?C) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (?C) (?C) (A1) (A1) (A1) (?B) (?B) (?B) (?B) (A1) (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) = -257.140723181 A.U. after 8 cycles Convg = 0.2827D-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 = 0.3625829450D-01 E2= -0.1027153204D+00 alpha-beta T2 = 0.2038413033D+00 E2= -0.5850198982D+00 beta-beta T2 = 0.3625829450D-01 E2= -0.1027153204D+00 ANorm= 0.1129760104D+01 E2 = -0.7904505390D+00 EUMP2 = -0.25793117371999D+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= 2.99D-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 0.009100026 2 7 0.000000000 0.000000000 0.000122355 3 7 0.000000000 0.000000000 -0.000158927 4 1 0.000009753 0.000000000 0.000012394 5 1 -0.000004877 -0.000008446 0.000012394 6 1 -0.000004877 0.000008446 0.000012394 7 7 0.000000000 0.000000000 -0.009227155 8 7 0.000000000 0.000000000 0.000126517 ------------------------------------------------------------------- Cartesian Forces: Max 0.009227155 RMS 0.002645813 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 N 1 -0.000037( 1) X 2 0.000000( 2) 1 0.000000( 11) 3 N 2 -0.000159( 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 0.009101( 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 -0.000127( 10) 10 0.000000( 19) 1 0.000000( 27) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.009100638 RMS 0.001751898 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= 1.05D+00 RLast= 1.93D-03 DXMaxT set to 3.25D-01 The second derivative matrix: CN1 NN1 CH HCN NN2 CN1 0.27658 NN1 0.10625 1.63696 CH 0.03265 -0.03096 1.27780 HCN 0.28494 0.07240 -0.00812 1.07487 NN2 0.08801 -0.12215 -0.02227 0.07952 1.65261 CN2 0.01567 0.00464 0.00107 -0.01177 0.00471 CN2 CN2 0.03091 Eigenvalues --- 0.17672 1.11515 1.27652 1.58308 1.76735 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.55762199D-08. Quartic linear search produced a step of 0.11818. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) CN1 2.79921 -0.00004 0.00019 -0.00023 -0.00004 2.79917 NN1 2.13046 -0.00016 -0.00008 -0.00002 -0.00010 2.13036 CH 2.05687 0.00002 -0.00001 0.00002 0.00001 2.05688 HCN 1.83611 -0.00009 -0.00008 0.00002 -0.00006 1.83605 NN2 2.13479 -0.00013 -0.00007 -0.00001 -0.00008 2.13471 CN2 4.91329 0.00910 0.00000 0.00000 0.00000 4.91329 Item Value Threshold Converged? Maximum Force 0.000159 0.000450 YES RMS Force 0.000101 0.000300 YES Maximum Displacement 0.000103 0.001800 YES RMS Displacement 0.000062 0.001200 YES Predicted change in Energy=-1.818383D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! CN1 1.4813 -DE/DX = 0. ! ! NN1 1.1274 -DE/DX = -0.0002 ! ! CH 1.0884 -DE/DX = 0. ! ! HCN 105.2015 -DE/DX = -0.0001 ! ! NN2 1.1297 -DE/DX = -0.0001 ! ! CN2 2.6 -DE/DX = 0.0091 ! ------------------------------------------------------------------------ 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 1.481277( 1) 3 X 2 1.000000( 2) 1 90.000( 11) 4 3 N 2 1.127393( 3) 3 90.000( 12) 1 180.000( 20) 0 5 4 H 1 1.088449( 4) 2 105.202( 13) 3 0.000( 21) 0 6 5 H 1 1.088449( 5) 2 105.202( 14) 3 120.000( 22) 0 7 6 H 1 1.088449( 6) 2 105.202( 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 2.600000( 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 1.129684( 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 1.481277 3 -1 1.000000 0.000000 1.481277 4 7 0.000000 0.000000 2.608669 5 1 1.050364 0.000000 -0.285407 6 1 -0.525182 -0.909642 -0.285407 7 1 -0.525182 0.909642 -0.285407 8 -1 1.000000 0.000000 0.000000 9 7 0.000000 0.000000 -2.600000 10 -1 1.000000 0.000000 -2.600000 11 7 0.000000 0.000000 -3.729684 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.481277 0.000000 3 X 1.787227 1.000000 0.000000 4 N 2.608669 1.127393 1.506988 0.000000 5 H 1.088449 2.055344 1.767402 3.078790 0.000000 6 H 1.088449 2.055344 2.504955 3.078790 1.819284 7 H 1.088449 2.055344 2.504955 3.078790 1.819284 8 X 1.000000 1.787227 1.481277 2.793771 0.289817 9 N 2.600000 4.081277 4.202002 5.208669 2.541772 10 X 2.785678 4.202002 4.081277 5.303795 2.315141 11 N 3.729684 5.210961 5.306045 6.338354 3.600876 6 7 8 9 10 6 H 0.000000 7 H 1.819284 0.000000 8 X 1.798635 1.798635 0.000000 9 N 2.541772 2.541772 2.785678 0.000000 10 X 2.917356 2.917356 2.600000 1.000000 0.000000 11 N 3.600876 3.600876 3.861417 1.129684 1.508704 11 11 N 0.000000 Interatomic angles: C1-N2-X3= 90. C1-N2-N4=180. X3-N2-N4= 90. N2-C1-H5=105.2015 N2-C1-H6=105.2015 H5-C1-H6=113.3824 N2-C1-H7=105.2015 H5-C1-H7=113.3824 H6-C1-H7=113.3824 N2-C1-X8= 90. H5-C1-X8= 15.2015 H6-C1-X8=118.8491 H7-C1-X8=118.8491 N2-C1-N9=180. H5-C1-N9= 74.7985 H6-C1-N9= 74.7985 H7-C1-N9= 74.7985 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 -0.446875 2 7 0.000000 0.000000 -1.928152 3 7 0.000000 0.000000 -3.055545 4 1 0.000000 1.050364 -0.161468 5 1 -0.909642 -0.525182 -0.161468 6 1 0.909642 -0.525182 -0.161468 7 7 0.000000 0.000000 2.153125 8 7 0.000000 0.000000 3.282809 ---------------------------------------------------------- Rotational constants (GHZ): 151.5064331 1.2547773 1.2547773 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 130.4806593555 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) (?C) (?C) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (?C) (?C) (A1) (A1) (A1) (?B) (?B) (?B) (?B) (A1) (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 -- -16.03090 -16.02577 -15.85713 -15.84528 -11.55897 Alpha occ. eigenvalues -- -1.76015 -1.59484 -1.35922 -1.05262 -0.95220 Alpha occ. eigenvalues -- -0.94237 -0.94237 -0.92164 -0.82076 -0.82076 Alpha occ. eigenvalues -- -0.77371 -0.74240 -0.74240 Alpha virt. eigenvalues -- -0.13703 -0.13703 0.00488 0.00488 0.02898 Alpha virt. eigenvalues -- 0.06056 0.09940 0.09940 0.33004 0.45038 Alpha virt. eigenvalues -- 0.49071 0.49071 0.50268 0.62658 0.62658 Alpha virt. eigenvalues -- 0.62898 0.65323 0.71018 0.71018 0.76526 Alpha virt. eigenvalues -- 0.78083 0.78083 0.85684 0.85684 0.87189 Alpha virt. eigenvalues -- 0.90770 0.94886 0.94886 1.01166 1.26312 Alpha virt. eigenvalues -- 1.36945 1.37953 1.37953 1.43044 1.43044 Alpha virt. eigenvalues -- 1.50116 1.57563 1.58405 1.58405 1.67633 Alpha virt. eigenvalues -- 1.67633 1.91290 1.91290 1.94624 1.94624 Alpha virt. eigenvalues -- 2.09351 2.09351 2.14413 2.29063 2.29063 Alpha virt. eigenvalues -- 2.57287 2.60467 2.75000 2.75000 2.76632 Alpha virt. eigenvalues -- 2.76632 3.09238 3.18798 3.56091 3.57238 Alpha virt. eigenvalues -- 3.84322 3.96651 4.56502 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.231878 -0.022416 -0.019100 0.374977 0.374977 0.374977 2 N -0.022416 6.318879 0.653241 -0.026025 -0.026025 -0.026025 3 N -0.019100 0.653241 6.192920 -0.000672 -0.000672 -0.000672 4 H 0.374977 -0.026025 -0.000672 0.353028 -0.013411 -0.013411 5 H 0.374977 -0.026025 -0.000672 -0.013411 0.353028 -0.013411 6 H 0.374977 -0.026025 -0.000672 -0.013411 -0.013411 0.353028 7 N -0.014546 0.001196 0.000001 -0.000891 -0.000891 -0.000891 8 N -0.000608 -0.000010 0.000000 -0.000044 -0.000044 -0.000044 7 8 1 C -0.014546 -0.000608 2 N 0.001196 -0.000010 3 N 0.000001 0.000000 4 H -0.000891 -0.000044 5 H -0.000891 -0.000044 6 H -0.000891 -0.000044 7 N 6.414244 0.656703 8 N 0.656703 6.270473 Total atomic charges: 1 1 C -0.300137 2 N 0.127186 3 N 0.174954 4 H 0.326450 5 H 0.326450 6 H 0.326450 7 N -0.054926 8 N 0.073574 Sum of Mulliken charges= 1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.679213 2 N 0.127186 3 N 0.174954 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 N -0.054926 8 N 0.073574 Sum of Mulliken charges= 1.00000 Electronic spatial extent (au): = 773.1607 Charge= 1.0000 electrons Dipole moment (Debye): X= 0.0000 Y= 0.0000 Z= -4.9715 Tot= 4.9715 Quadrupole moment (Debye-Ang): XX= -25.0421 YY= -25.0421 ZZ= -10.6890 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= 0.0000 YYY= 1.3080 ZZZ= -33.2022 XYY= 0.0000 XXY= -1.3080 XXZ= -1.9713 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.9713 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -25.9422 YYYY= -25.9422 ZZZZ= -798.3265 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.1163 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -8.6474 XXZZ= -148.8131 YYZZ= -148.8131 XXYZ= 0.1163 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.304806593555D+02 E-N=-8.534809953708D+02 KE= 2.557252280470D+02 Symmetry A' KE= 2.470384922637D+02 Symmetry A" KE= 8.686735783254D+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=2.6 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=1.48127679\NN1=1.1273927\CH=1.08844942\HCN=105.20150343\NN2=1. 12968431\CN2=2.6\\Version=SGI-G94RevC.3\HF=-257.1407232\MP2=-257.93117 37\RMSD=2.827e-09\RMSF=2.646e-03\Dipole=0.,0.,1.894691\PG=C03V [C3(N1N 1C1N1N1),3SGV(H1)]\\@ THERE'S SMALL CHOICE IN A BOWL OF ROTTEN APPLES. SHAKESPEARE Job cpu time: 0 days 0 hours 15 minutes 44.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 94