Entering Gaussian System, Link 0=g94 Input=c3v_30.com Output=c3v_30.log Initial command: /nilofahr/gaussian/g94/l1.exe /itchy-tmp/g94-11324.inp -scrdir=/itchy-tmp/ Default is to use 3 processors via fork/threads. Entering Link 1 = /nilofahr/gaussian/g94/l1.exe PID= 11328. 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_30 %mem=16000000 %rwf=/itchy-tmp/c3v_30 %d2e=/itchy-tmp/c3v_30 %int=/itchy-tmp/c3v_30 Default route: MaxDisk=1800000000 ------------------------------- # MP2(full)/6-31G* opt=z-matrix ------------------------------- 1/10=7,38=1/1,3; 2/12=2,17=6,18=5/2; 3/5=1,6=6,7=1,11=9,25=1,30=1/1,2,3; 4//1; 5/5=2,38=4/2; 8/6=4,23=2,27=1800000000/1; 9/15=2,16=-3,27=1800000000/6; 10/5=1/2; 7/12=2,29=1/1,2,3,16; 6/7=2,8=2,9=2,10=2/1; 1/10=7/3(1); 99//99; 2//2; 3/5=1,6=6,7=1,11=9,25=1,30=1/1,2,3; 4/5=5,16=2/1; 5/5=2,38=4/2; 8/6=4,23=2,27=1800000000/1; 9/15=2,16=-3,27=1800000000/6; 10/5=1/2; 7/12=2/1,2,3,16; 1//3(-8); 2//2; 3/5=1,6=6,7=1,11=9,25=1,30=1,39=1/1,3; 6/7=2,8=2,9=2,10=2/1; 99//99; ---------------------------------------------- SN2(N2,[MeN2]+), MP2(full)/6-31G*, CN2=3.0 Ang ---------------------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C N 1 CN1 X 2 1. 1 90. N 2 NN1 3 90. 1 180. 0 H 1 CH 2 HCN 3 0. 0 H 1 CH 2 HCN 3 120. 0 H 1 CH 2 HCN 3 -120. 0 X 1 1. 2 90. 3 0. 0 N 1 CN2 8 90. 2 180. 0 X 9 1. 1 90. 8 0. 0 N 9 NN2 10 90. 1 180. 0 Variables: CN1 1.45 NN1 1.1 CH 1.05 HCN 110. NN2 1.1 Constants: CN2 3. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! CN1 1.45 estimate D2E/DX2 ! ! NN1 1.1 estimate D2E/DX2 ! ! CH 1.05 estimate D2E/DX2 ! ! HCN 110. estimate D2E/DX2 ! ! NN2 1.1 estimate D2E/DX2 ! ! CN2 3. Frozen ! ------------------------------------------------------------------------ Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 N 1 1.450000( 1) 3 X 2 1.000000( 2) 1 90.000( 11) 4 3 N 2 1.100000( 3) 3 90.000( 12) 1 180.000( 20) 0 5 4 H 1 1.050000( 4) 2 110.000( 13) 3 0.000( 21) 0 6 5 H 1 1.050000( 5) 2 110.000( 14) 3 120.000( 22) 0 7 6 H 1 1.050000( 6) 2 110.000( 15) 3 -120.000( 23) 0 8 X 1 1.000000( 7) 2 90.000( 16) 3 0.000( 24) 0 9 7 N 1 3.000000( 8) 8 90.000( 17) 2 180.000( 25) 0 10 X 9 1.000000( 9) 1 90.000( 18) 8 0.000( 26) 0 11 8 N 9 1.100000( 10) 10 90.000( 19) 1 180.000( 27) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 7 0.000000 0.000000 1.450000 3 -1 1.000000 0.000000 1.450000 4 7 0.000000 0.000000 2.550000 5 1 0.986677 0.000000 -0.359121 6 1 -0.493339 -0.854488 -0.359121 7 1 -0.493339 0.854488 -0.359121 8 -1 1.000000 0.000000 0.000000 9 7 0.000000 0.000000 -3.000000 10 -1 1.000000 0.000000 -3.000000 11 7 0.000000 0.000000 -4.100000 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.450000 0.000000 3 X 1.761391 1.000000 0.000000 4 N 2.550000 1.100000 1.486607 0.000000 5 H 1.050000 2.060692 1.809170 3.071892 0.000000 6 H 1.050000 2.060692 2.496623 3.071892 1.708975 7 H 1.050000 2.060692 2.496623 3.071892 1.708975 8 X 1.000000 1.761391 1.450000 2.739069 0.359368 9 N 3.000000 4.450000 4.560976 5.550000 2.819180 10 X 3.162278 4.560976 4.450000 5.639371 2.640912 11 N 4.100000 5.550000 5.639371 6.650000 3.868812 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 2.819180 2.819180 3.162278 0.000000 10 X 3.151896 3.151896 3.000000 1.000000 0.000000 11 N 3.868812 3.868812 4.220190 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 -0.615604 2 7 0.000000 0.000000 -2.065604 3 7 0.000000 0.000000 -3.165604 4 1 0.000000 0.986677 -0.256483 5 1 -0.854488 -0.493339 -0.256483 6 1 0.854488 -0.493339 -0.256483 7 7 0.000000 0.000000 2.384396 8 7 0.000000 0.000000 3.484396 ---------------------------------------------------------- Rotational constants (GHZ): 171.6961769 1.1085147 1.1085147 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 128.9131109186 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.102D-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) (?C) (?C) (A1) (?B) (?B) (?C) (?B) (A1) (?C) (?C) (A1) (A1) (?C) (?C) (?C) (?C) (A1) (?C) (E) (E) (A1) (?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) = -257.153966983 A.U. after 12 cycles Convg = 0.5442D-08 -V/T = 2.0037 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 = 0.3391605792D-01 E2= -0.9972044333D-01 alpha-beta T2 = 0.1920162966D+00 E2= -0.5707319422D+00 beta-beta T2 = 0.3391605792D-01 E2= -0.9972044333D-01 ANorm= 0.1122429692D+01 E2 = -0.7701728288D+00 EUMP2 = -0.25792413981136D+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= 3.05D-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 0.007076917 2 7 0.000000000 0.000000000 -0.075096713 3 7 0.000000000 0.000000000 0.071591587 4 1 0.033868152 0.000000000 -0.001254264 5 1 -0.016934076 -0.029330680 -0.001254264 6 1 -0.016934076 0.029330680 -0.001254264 7 7 0.000000000 0.000000000 0.079892990 8 7 0.000000000 0.000000000 -0.079701988 ------------------------------------------------------------------- Cartesian Forces: Max 0.079892990 RMS 0.033538613 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 N 1 -0.003505( 1) X 2 0.000000( 2) 1 0.000000( 11) 3 N 2 0.071592( 3) 3 0.000000( 12) 1 0.000000( 20) 0 4 H 1 0.032255( 4) 2 -0.020646( 13) 3 0.000000( 21) 0 5 H 1 0.032255( 5) 2 -0.020646( 14) 3 0.000000( 22) 0 6 H 1 0.032255( 6) 2 -0.020646( 15) 3 0.000000( 23) 0 X 1 0.000000( 7) 2 0.000000( 16) 3 0.000000( 24) 0 7 N 1 -0.000191( 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 0.079702( 10) 10 0.000000( 19) 1 0.000000( 27) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.079701988 RMS 0.024259324 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital Symmetries: Occupied (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (?A) (?A) (A1) (A1) (?B) (?B) (A1) (E) (E) Virtual (E) (E) (E) (E) (A1) (A1) (?C) (?C) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (?D) (?D) (A1) (A1) (A1) (A1) (?C) (?C) (?C) (?D) (A1) (A1) (E) (E) (E) (E) (?B) (?C) (?D) (?D) (E) (E) (A1) (?A) (?A) (A1) (A1) (?A) (?A) (?D) (?A) (A1) (A1) (A1) (A1) (A1) (A1) (A1) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -16.03887 -16.02773 -15.83417 -15.82624 -11.54610 Alpha occ. eigenvalues -- -1.79177 -1.60451 -1.37756 -1.06972 -0.96160 Alpha occ. eigenvalues -- -0.96160 -0.95712 -0.91228 -0.82997 -0.82997 Alpha occ. eigenvalues -- -0.76522 -0.74293 -0.74293 Alpha virt. eigenvalues -- -0.13359 -0.13359 0.03139 0.03139 0.04007 Alpha virt. eigenvalues -- 0.06428 0.11489 0.11489 0.28941 0.43983 Alpha virt. eigenvalues -- 0.47080 0.47080 0.51137 0.61978 0.62835 Alpha virt. eigenvalues -- 0.62835 0.66614 0.70909 0.70909 0.74830 Alpha virt. eigenvalues -- 0.79206 0.79206 0.86320 0.86320 0.92311 Alpha virt. eigenvalues -- 0.95290 0.95290 0.96875 1.04578 1.12740 Alpha virt. eigenvalues -- 1.37183 1.38213 1.38213 1.42021 1.42021 Alpha virt. eigenvalues -- 1.47591 1.56294 1.58644 1.58644 1.71738 Alpha virt. eigenvalues -- 1.71738 1.90295 1.90295 1.96529 1.96529 Alpha virt. eigenvalues -- 2.12510 2.12510 2.16553 2.32885 2.32885 Alpha virt. eigenvalues -- 2.60751 2.63153 2.80444 2.80444 2.81674 Alpha virt. eigenvalues -- 2.81674 3.14528 3.21724 3.57023 3.60577 Alpha virt. eigenvalues -- 3.86457 4.00845 4.59654 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.200610 0.038417 -0.023388 0.375786 0.375786 0.375786 2 N 0.038417 6.183901 0.663540 -0.022055 -0.022055 -0.022055 3 N -0.023388 0.663540 6.194489 -0.000478 -0.000478 -0.000478 4 H 0.375786 -0.022055 -0.000478 0.347897 -0.015000 -0.015000 5 H 0.375786 -0.022055 -0.000478 -0.015000 0.347897 -0.015000 6 H 0.375786 -0.022055 -0.000478 -0.015000 -0.015000 0.347897 7 N -0.002193 0.000320 0.000001 0.001441 0.001441 0.001441 8 N -0.000240 -0.000002 0.000000 -0.000055 -0.000055 -0.000055 7 8 1 C -0.002193 -0.000240 2 N 0.000320 -0.000002 3 N 0.000001 0.000000 4 H 0.001441 -0.000055 5 H 0.001441 -0.000055 6 H 0.001441 -0.000055 7 N 6.384954 0.666196 8 N 0.666196 6.269221 Total atomic charges: 1 1 C -0.340562 2 N 0.179989 3 N 0.166791 4 H 0.327464 5 H 0.327464 6 H 0.327464 7 N -0.053600 8 N 0.064990 Sum of Mulliken charges= 1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.641830 2 N 0.179989 3 N 0.166791 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 N -0.053600 8 N 0.064990 Sum of Mulliken charges= 1.00000 Electronic spatial extent (au): = 865.5936 Charge= 1.0000 electrons Dipole moment (Debye): X= 0.0000 Y= 0.0000 Z= -5.9056 Tot= 5.9056 Quadrupole moment (Debye-Ang): XX= -24.9781 YY= -24.9781 ZZ= -8.6447 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= 0.0000 YYY= 1.0351 ZZZ= -41.8707 XYY= 0.0000 XXY= -1.0351 XXZ= -2.2631 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.2631 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -25.2320 YYYY= -25.2320 ZZZZ= -898.1572 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.1517 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -8.4107 XXZZ= -166.0556 YYZZ= -166.0556 XXYZ= 0.1517 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.289131109186D+02 E-N=-8.506941647982D+02 KE= 2.562005307082D+02 Symmetry A' KE= 2.473702997354D+02 Symmetry A" KE= 8.830230972825D+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 1.47074 NN2 0.00000 0.00000 0.00000 0.00000 1.76720 CN2 0.00000 0.00000 0.00000 0.00000 0.00000 CN2 CN2 0.01800 Eigenvalues --- 0.38245 1.19630 1.47074 1.76720 1.76720 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.67622807D-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 -0.00351 0.00000 -0.00878 -0.00878 2.73132 NN1 2.07870 0.07159 0.00000 0.04013 0.04013 2.11883 CH 1.98421 0.09676 0.00000 0.07977 0.07977 2.06398 HCN 1.91986 -0.06194 0.00000 -0.04164 -0.04164 1.87822 NN2 2.07870 0.07970 0.00000 0.04468 0.04468 2.12338 CN2 5.66918 -0.00019 0.00000 0.00000 0.00000 5.66918 Item Value Threshold Converged? Maximum Force 0.096764 0.000450 NO RMS Force 0.070270 0.000300 NO Maximum Displacement 0.079768 0.001800 NO RMS Displacement 0.044310 0.001200 NO Predicted change in Energy=-8.282408D-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 1.445354( 1) 3 X 2 1.000000( 2) 1 90.000( 11) 4 3 N 2 1.121236( 3) 3 90.000( 12) 1 180.000( 20) 0 5 4 H 1 1.092212( 4) 2 107.614( 13) 3 0.000( 21) 0 6 5 H 1 1.092212( 5) 2 107.614( 14) 3 120.000( 22) 0 7 6 H 1 1.092212( 6) 2 107.614( 15) 3 -120.000( 23) 0 8 X 1 1.000000( 7) 2 90.000( 16) 3 0.000( 24) 0 9 7 N 1 3.000000( 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 1.123642( 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 1.445354 3 -1 1.000000 0.000000 1.445354 4 7 0.000000 0.000000 2.566590 5 1 1.041003 0.000000 -0.330512 6 1 -0.520502 -0.901535 -0.330512 7 1 -0.520502 0.901535 -0.330512 8 -1 1.000000 0.000000 0.000000 9 7 0.000000 0.000000 -3.000000 10 -1 1.000000 0.000000 -3.000000 11 7 0.000000 0.000000 -4.123642 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.445354 0.000000 3 X 1.757569 1.000000 0.000000 4 N 2.566590 1.121236 1.502388 0.000000 5 H 1.092212 2.058491 1.776339 3.078455 0.000000 6 H 1.092212 2.058491 2.505672 3.078455 1.803071 7 H 1.092212 2.058491 2.505672 3.078455 1.803071 8 X 1.000000 1.757569 1.445354 2.754521 0.333045 9 N 3.000000 4.445354 4.556443 5.566590 2.865285 10 X 3.162278 4.556443 4.445354 5.655698 2.669803 11 N 4.123642 5.568996 5.658066 6.690232 3.933386 6 7 8 9 10 6 H 0.000000 7 H 1.803071 0.000000 8 X 1.798313 1.798313 0.000000 9 N 2.865285 2.865285 3.162278 0.000000 10 X 3.201696 3.201696 3.000000 1.000000 0.000000 11 N 3.933386 3.933386 4.243162 1.123642 1.504185 11 11 N 0.000000 Interatomic angles: C1-N2-X3= 90. C1-N2-N4=180. X3-N2-N4= 90. N2-C1-H5=107.6143 N2-C1-H6=107.6143 H5-C1-H6=111.2626 N2-C1-H7=107.6143 H5-C1-H7=111.2626 H6-C1-H7=111.2626 N2-C1-X8= 90. H5-C1-X8= 17.6143 H6-C1-X8=118.4608 H7-C1-X8=118.4608 N2-C1-N9=180. H5-C1-N9= 72.3857 H6-C1-N9= 72.3857 H7-C1-N9= 72.3857 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 -0.615498 2 7 0.000000 0.000000 -2.060852 3 7 0.000000 0.000000 -3.182088 4 1 0.000000 1.041003 -0.284986 5 1 -0.901535 -0.520502 -0.284986 6 1 0.901535 -0.520502 -0.284986 7 7 0.000000 0.000000 2.384502 8 7 0.000000 0.000000 3.508144 ---------------------------------------------------------- Rotational constants (GHZ): 154.2433960 1.0995125 1.0995125 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 127.3737019052 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.309D-03 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (?A) (?A) (A1) (A1) (?B) (?B) (A1) (E) (E) Virtual (E) (E) (E) (E) (A1) (A1) (?C) (?C) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (?D) (?D) (A1) (A1) (A1) (A1) (?C) (?C) (?C) (?D) (A1) (A1) (E) (E) (E) (E) (?B) (?C) (?D) (?D) (E) (E) (A1) (?A) (?A) (A1) (A1) (?A) (?A) (?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) = -257.147131739 A.U. after 11 cycles Convg = 0.1608D-08 -V/T = 2.0054 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 = 0.3572883601D-01 E2= -0.1020560461D+00 alpha-beta T2 = 0.2014017584D+00 E2= -0.5819278746D+00 beta-beta T2 = 0.3572883601D-01 E2= -0.1020560461D+00 ANorm= 0.1128210721D+01 E2 = -0.7860399669D+00 EUMP2 = -0.25793317170612D+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= 5.33D-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 -0.013272641 2 7 0.000000000 0.000000000 -0.011239614 3 7 0.000000000 0.000000000 0.015467382 4 1 0.000118008 0.000000000 0.002984634 5 1 -0.000059004 -0.000102198 0.002984634 6 1 -0.000059004 0.000102198 0.002984634 7 7 0.000000000 0.000000000 0.014738332 8 7 0.000000000 0.000000000 -0.014647362 ------------------------------------------------------------------- Cartesian Forces: Max 0.015467382 RMS 0.006455816 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 N 1 0.004228( 1) X 2 0.000000( 2) 1 0.000000( 11) 3 N 2 0.015467( 3) 3 0.000000( 12) 1 0.000000( 20) 0 4 H 1 -0.000791( 4) 2 -0.005945( 13) 3 0.000000( 21) 0 5 H 1 -0.000791( 5) 2 -0.005945( 14) 3 0.000000( 22) 0 6 H 1 -0.000791( 6) 2 -0.005945( 15) 3 0.000000( 23) 0 X 1 0.000000( 7) 2 0.000000( 16) 3 0.000000( 24) 0 7 N 1 -0.000091( 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 0.014647( 10) 10 0.000000( 19) 1 0.000000( 27) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.015467382 RMS 0.004633118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 Trust test= 1.09D+00 RLast= 1.09D-01 DXMaxT set to 3.26D-01 The second derivative matrix: CN1 NN1 CH HCN NN2 CN1 0.38571 NN1 -0.00194 1.71680 CH -0.01619 -0.04377 1.22142 HCN 0.00135 0.05534 0.05147 1.41017 NN2 -0.00312 -0.05173 -0.04002 0.05706 1.71449 CN2 0.00004 -0.00017 -0.00034 0.00018 -0.00019 CN2 CN2 0.01800 Eigenvalues --- 0.38537 1.19547 1.40957 1.69075 1.76741 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.05551374D-04. Quartic linear search produced a step of 0.13430. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) CN1 2.73132 0.00423 -0.00118 0.01286 0.01168 2.74300 NN1 2.11883 0.01547 0.00539 0.00521 0.01060 2.12943 CH 2.06398 -0.00237 0.01071 -0.01075 -0.00004 2.06394 HCN 1.87822 -0.01784 -0.00559 -0.00899 -0.01458 1.86364 NN2 2.12338 0.01465 0.00600 0.00416 0.01016 2.13354 CN2 5.66918 -0.00009 0.00000 0.00000 0.00000 5.66918 Item Value Threshold Converged? Maximum Force 0.017835 0.000450 NO RMS Force 0.012613 0.000300 NO Maximum Displacement 0.014579 0.001800 NO RMS Displacement 0.009699 0.001200 NO Predicted change in Energy=-3.377251D-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 1.451533( 1) 3 X 2 1.000000( 2) 1 90.000( 11) 4 3 N 2 1.126844( 3) 3 90.000( 12) 1 180.000( 20) 0 5 4 H 1 1.092191( 4) 2 106.779( 13) 3 0.000( 21) 0 6 5 H 1 1.092191( 5) 2 106.779( 14) 3 120.000( 22) 0 7 6 H 1 1.092191( 6) 2 106.779( 15) 3 -120.000( 23) 0 8 X 1 1.000000( 7) 2 90.000( 16) 3 0.000( 24) 0 9 7 N 1 3.000000( 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 1.129019( 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 1.451533 3 -1 1.000000 0.000000 1.451533 4 7 0.000000 0.000000 2.578377 5 1 1.045692 0.000000 -0.315294 6 1 -0.522846 -0.905596 -0.315294 7 1 -0.522846 0.905596 -0.315294 8 -1 1.000000 0.000000 0.000000 9 7 0.000000 0.000000 -3.000000 10 -1 1.000000 0.000000 -3.000000 11 7 0.000000 0.000000 -4.129019 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.451533 0.000000 3 X 1.762654 1.000000 0.000000 4 N 2.578377 1.126844 1.506578 0.000000 5 H 1.092191 2.053083 1.767418 3.076818 0.000000 6 H 1.092191 2.053083 2.502167 3.076818 1.811191 7 H 1.092191 2.053083 2.502167 3.076818 1.811191 8 X 1.000000 1.762654 1.451533 2.765507 0.318588 9 N 3.000000 4.451533 4.562471 5.578377 2.881166 10 X 3.162278 4.562471 4.451533 5.667300 2.685094 11 N 4.129019 5.580552 5.669440 6.707396 3.954487 6 7 8 9 10 6 H 0.000000 7 H 1.811191 0.000000 8 X 1.799604 1.799604 0.000000 9 N 2.881166 2.881166 3.162278 0.000000 10 X 3.216645 3.216645 3.000000 1.000000 0.000000 11 N 3.954487 3.954487 4.248387 1.129019 1.508205 11 11 N 0.000000 Interatomic angles: C1-N2-X3= 90. C1-N2-N4=180. X3-N2-N4= 90. N2-C1-H5=106.779 N2-C1-H6=106.779 H5-C1-H6=112.024 N2-C1-H7=106.779 H5-C1-H7=112.024 H6-C1-H7=112.024 N2-C1-X8= 90. H5-C1-X8= 16.779 H6-C1-X8=118.6014 H7-C1-X8=118.6014 N2-C1-N9=180. H5-C1-N9= 73.221 H6-C1-N9= 73.221 H7-C1-N9= 73.221 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 -0.611882 2 7 0.000000 0.000000 -2.063415 3 7 0.000000 0.000000 -3.190260 4 1 0.000000 1.045692 -0.296588 5 1 -0.905596 -0.522846 -0.296588 6 1 0.905596 -0.522846 -0.296588 7 7 0.000000 0.000000 2.388118 8 7 0.000000 0.000000 3.517136 ---------------------------------------------------------- Rotational constants (GHZ): 152.8634239 1.0947856 1.0947856 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 126.9750544389 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.366D-03 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (?A) (?A) (A1) (A1) (?B) (?B) (A1) (E) (E) Virtual (E) (E) (E) (E) (A1) (A1) (?C) (?C) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (?D) (?D) (A1) (A1) (A1) (?C) (?C) (?C) (?C) (A1) (A1) (E) (E) (E) (E) (?B) (?C) (?D) (?D) (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) = -257.144228957 A.U. after 10 cycles Convg = 0.5047D-08 -V/T = 2.0057 S**2 = 0.0000 Range of M.O.s used for correlation: 1 81 NBasis= 81 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 81 NOA= 18 NOB= 18 NVA= 63 NVB= 63 Fully direct method. JobTyp=1 Pass 1: I= 1 to 18. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3613548294D-01 E2= -0.1025360743D+00 alpha-beta T2 = 0.2034284074D+00 E2= -0.5842660129D+00 beta-beta T2 = 0.3613548294D-01 E2= -0.1025360743D+00 ANorm= 0.1129468624D+01 E2 = -0.7893381615D+00 EUMP2 = -0.25793356711883D+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= 2.88D-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 -0.007728713 2 7 0.000000000 0.000000000 0.001973303 3 7 0.000000000 0.000000000 0.001789285 4 1 -0.000614193 0.000000000 0.001262693 5 1 0.000307096 0.000531907 0.001262693 6 1 0.000307096 -0.000531907 0.001262693 7 7 0.000000000 0.000000000 0.001661282 8 7 0.000000000 0.000000000 -0.001483236 ------------------------------------------------------------------- Cartesian Forces: Max 0.007728713 RMS 0.001799342 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 N 1 0.003763( 1) X 2 0.000000( 2) 1 0.000000( 11) 3 N 2 0.001789( 3) 3 0.000000( 12) 1 0.000000( 20) 0 4 H 1 -0.000953( 4) 2 -0.002129( 13) 3 0.000000( 21) 0 5 H 1 -0.000953( 5) 2 -0.002129( 14) 3 0.000000( 22) 0 6 H 1 -0.000953( 6) 2 -0.002129( 15) 3 0.000000( 23) 0 X 1 0.000000( 7) 2 0.000000( 16) 3 0.000000( 24) 0 7 N 1 -0.000178( 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 0.001483( 10) 10 0.000000( 19) 1 0.000000( 27) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.003762588 RMS 0.001153307 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= 1.17D+00 RLast= 2.38D-02 DXMaxT set to 3.26D-01 The second derivative matrix: CN1 NN1 CH HCN NN2 CN1 0.31218 NN1 -0.06682 1.65412 CH -0.00337 -0.02144 1.27186 HCN 0.12495 0.17657 0.03256 1.19783 NN2 -0.06423 -0.10998 -0.01466 0.17170 1.66070 CN2 0.00097 0.00075 -0.00023 -0.00107 0.00070 CN2 CN2 0.01800 Eigenvalues --- 0.28171 1.09193 1.28033 1.67523 1.76749 Eigenvalues --- 1000.00000 RFO step: Lambda=-6.70390026D-05. Quartic linear search produced a step of 0.38890. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) CN1 2.74300 0.00376 0.00454 0.01208 0.01662 2.75962 NN1 2.12943 0.00179 0.00412 -0.00147 0.00265 2.13208 CH 2.06394 -0.00286 -0.00001 -0.00234 -0.00236 2.06158 HCN 1.86364 -0.00639 -0.00567 -0.00247 -0.00814 1.85551 NN2 2.13354 0.00148 0.00395 -0.00154 0.00241 2.13595 CN2 5.66918 -0.00018 0.00000 0.00000 0.00000 5.66918 Item Value Threshold Converged? Maximum Force 0.006388 0.000450 NO RMS Force 0.003702 0.000300 NO Maximum Displacement 0.016620 0.001800 NO RMS Displacement 0.007755 0.001200 NO Predicted change in Energy=-6.761656D-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 1.460328( 1) 3 X 2 1.000000( 2) 1 90.000( 11) 4 3 N 2 1.128248( 3) 3 90.000( 12) 1 180.000( 20) 0 5 4 H 1 1.090943( 4) 2 106.313( 13) 3 0.000( 21) 0 6 5 H 1 1.090943( 5) 2 106.313( 14) 3 120.000( 22) 0 7 6 H 1 1.090943( 6) 2 106.313( 15) 3 -120.000( 23) 0 8 X 1 1.000000( 7) 2 90.000( 16) 3 0.000( 24) 0 9 7 N 1 3.000000( 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 1.130295( 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 1.460328 3 -1 1.000000 0.000000 1.460328 4 7 0.000000 0.000000 2.588576 5 1 1.047025 0.000000 -0.306426 6 1 -0.523512 -0.906750 -0.306426 7 1 -0.523512 0.906750 -0.306426 8 -1 1.000000 0.000000 0.000000 9 7 0.000000 0.000000 -3.000000 10 -1 1.000000 0.000000 -3.000000 11 7 0.000000 0.000000 -4.130295 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.460328 0.000000 3 X 1.769903 1.000000 0.000000 4 N 2.588576 1.128248 1.507629 0.000000 5 H 1.090943 2.053699 1.767380 3.078523 0.000000 6 H 1.090943 2.053699 2.502939 3.078523 1.813500 7 H 1.090943 2.053699 2.502939 3.078523 1.813500 8 X 1.000000 1.769903 1.460328 2.775018 0.310014 9 N 3.000000 4.460328 4.571053 5.588576 2.889913 10 X 3.162278 4.571053 4.460328 5.677340 2.693984 11 N 4.130295 5.590623 5.679354 6.718871 3.964622 6 7 8 9 10 6 H 0.000000 7 H 1.813500 0.000000 8 X 1.799217 1.799217 0.000000 9 N 2.889913 2.889913 3.162278 0.000000 10 X 3.224690 3.224690 3.000000 1.000000 0.000000 11 N 3.964622 3.964622 4.249627 1.130295 1.509161 11 11 N 0.000000 Interatomic angles: C1-N2-X3= 90. C1-N2-N4=180. X3-N2-N4= 90. N2-C1-H5=106.3129 N2-C1-H6=106.3129 H5-C1-H6=112.4364 N2-C1-H7=106.3129 H5-C1-H7=112.4364 H6-C1-H7=112.4364 N2-C1-X8= 90. H5-C1-X8= 16.3129 H6-C1-X8=118.677 H7-C1-X8=118.677 N2-C1-N9=180. H5-C1-N9= 73.6871 H6-C1-N9= 73.6871 H7-C1-N9= 73.6871 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 -0.607811 2 7 0.000000 0.000000 -2.068139 3 7 0.000000 0.000000 -3.196388 4 1 0.000000 1.047025 -0.301385 5 1 -0.906750 -0.523512 -0.301385 6 1 0.906750 -0.523512 -0.301385 7 7 0.000000 0.000000 2.392189 8 7 0.000000 0.000000 3.522484 ---------------------------------------------------------- Rotational constants (GHZ): 152.4744602 1.0910656 1.0910656 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 126.7440799499 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.387D-03 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (?A) (?A) (A1) (A1) (?B) (?B) (A1) (E) (E) Virtual (E) (E) (E) (E) (A1) (A1) (?C) (?C) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (?D) (?D) (A1) (A1) (A1) (?C) (?C) (?C) (?C) (A1) (A1) (E) (E) (E) (E) (?B) (?C) (?D) (?B) (E) (E) (A1) (?A) (?A) (A1) (A1) (?A) (?A) (E) (E) (A1) (A1) (A1) (A1) (A1) (A1) (A1) Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 5974278. SCF Done: E(RHF) = -257.143776028 A.U. after 9 cycles Convg = 0.9673D-08 -V/T = 2.0058 S**2 = 0.0000 Range of M.O.s used for correlation: 1 81 NBasis= 81 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 81 NOA= 18 NOB= 18 NVA= 63 NVB= 63 Fully direct method. JobTyp=1 Pass 1: I= 1 to 18. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3621499447D-01 E2= -0.1025794629D+00 alpha-beta T2 = 0.2039029651D+00 E2= -0.5847114792D+00 beta-beta T2 = 0.3621499447D-01 E2= -0.1025794629D+00 ANorm= 0.1129749067D+01 E2 = -0.7898704051D+00 EUMP2 = -0.25793364643356D+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= 3.48D-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 -0.002621456 2 7 0.000000000 0.000000000 0.002935864 3 7 0.000000000 0.000000000 -0.001706662 4 1 -0.000180383 0.000000000 0.000377139 5 1 0.000090192 0.000156216 0.000377139 6 1 0.000090192 -0.000156216 0.000377139 7 7 0.000000000 0.000000000 -0.001300877 8 7 0.000000000 0.000000000 0.001561713 ------------------------------------------------------------------- Cartesian Forces: Max 0.002935864 RMS 0.000980212 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 N 1 0.001229( 1) X 2 0.000000( 2) 1 0.000000( 11) 3 N 2 -0.001707( 3) 3 0.000000( 12) 1 0.000000( 20) 0 4 H 1 -0.000279( 4) 2 -0.000642( 13) 3 0.000000( 21) 0 5 H 1 -0.000279( 5) 2 -0.000642( 14) 3 0.000000( 22) 0 6 H 1 -0.000279( 6) 2 -0.000642( 15) 3 0.000000( 23) 0 X 1 0.000000( 7) 2 0.000000( 16) 3 0.000000( 24) 0 7 N 1 -0.000261( 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 -0.001562( 10) 10 0.000000( 19) 1 0.000000( 27) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.001706662 RMS 0.000557765 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= 1.17D+00 RLast= 1.90D-02 DXMaxT set to 3.26D-01 The second derivative matrix: CN1 NN1 CH HCN NN2 CN1 0.26041 NN1 -0.02144 1.69291 CH 0.03811 -0.00072 1.28162 HCN 0.20388 0.15364 -0.01490 1.12809 NN2 -0.02112 -0.07216 0.00612 0.14849 1.69764 CN2 0.00259 0.00117 -0.00060 -0.00201 0.00108 CN2 CN2 0.01800 Eigenvalues --- 0.20915 1.09683 1.28329 1.70388 1.76752 Eigenvalues --- 1000.00000 RFO step: Lambda=-9.50214076D-06. Quartic linear search produced a step of 0.30678. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) CN1 2.75962 0.00123 0.00510 0.00203 0.00713 2.76675 NN1 2.13208 -0.00171 0.00081 -0.00163 -0.00082 2.13126 CH 2.06158 -0.00084 -0.00072 -0.00023 -0.00096 2.06063 HCN 1.85551 -0.00193 -0.00250 -0.00046 -0.00296 1.85255 NN2 2.13595 -0.00156 0.00074 -0.00147 -0.00073 2.13522 CN2 5.66918 -0.00026 0.00000 0.00000 0.00000 5.66918 Item Value Threshold Converged? Maximum Force 0.001925 0.000450 NO RMS Force 0.001501 0.000300 NO Maximum Displacement 0.007127 0.001800 NO RMS Displacement 0.003206 0.001200 NO Predicted change in Energy=-9.446796D-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 1.464099( 1) 3 X 2 1.000000( 2) 1 90.000( 11) 4 3 N 2 1.127815( 3) 3 90.000( 12) 1 180.000( 20) 0 5 4 H 1 1.090437( 4) 2 106.143( 13) 3 0.000( 21) 0 6 5 H 1 1.090437( 5) 2 106.143( 14) 3 120.000( 22) 0 7 6 H 1 1.090437( 6) 2 106.143( 15) 3 -120.000( 23) 0 8 X 1 1.000000( 7) 2 90.000( 16) 3 0.000( 24) 0 9 7 N 1 3.000000( 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 1.129908( 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 1.464099 3 -1 1.000000 0.000000 1.464099 4 7 0.000000 0.000000 2.591914 5 1 1.047441 0.000000 -0.303186 6 1 -0.523720 -0.907110 -0.303186 7 1 -0.523720 0.907110 -0.303186 8 -1 1.000000 0.000000 0.000000 9 7 0.000000 0.000000 -3.000000 10 -1 1.000000 0.000000 -3.000000 11 7 0.000000 0.000000 -4.129908 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.464099 0.000000 3 X 1.773016 1.000000 0.000000 4 N 2.591914 1.127815 1.507305 0.000000 5 H 1.090437 2.054368 1.767922 3.078756 0.000000 6 H 1.090437 2.054368 2.503571 3.078756 1.814220 7 H 1.090437 2.054368 2.503571 3.078756 1.814220 8 X 1.000000 1.773016 1.464099 2.778133 0.306875 9 N 3.000000 4.464099 4.574733 5.591914 2.893085 10 X 3.162278 4.574733 4.464099 5.680626 2.697232 11 N 4.129908 5.594008 5.682686 6.721823 3.967485 6 7 8 9 10 6 H 0.000000 7 H 1.814220 0.000000 8 X 1.799026 1.799026 0.000000 9 N 2.893085 2.893085 3.162278 0.000000 10 X 3.227597 3.227597 3.000000 1.000000 0.000000 11 N 3.967485 3.967485 4.249252 1.129908 1.508871 11 11 N 0.000000 Interatomic angles: C1-N2-X3= 90. C1-N2-N4=180. X3-N2-N4= 90. N2-C1-H5=106.1433 N2-C1-H6=106.1433 H5-C1-H6=112.5842 N2-C1-H7=106.1433 H5-C1-H7=112.5842 H6-C1-H7=112.5842 N2-C1-X8= 90. H5-C1-X8= 16.1433 H6-C1-X8=118.704 H7-C1-X8=118.704 N2-C1-N9=180. H5-C1-N9= 73.8567 H6-C1-N9= 73.8567 H7-C1-N9= 73.8567 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 -0.606130 2 7 0.000000 0.000000 -2.070230 3 7 0.000000 0.000000 -3.198045 4 1 0.000000 1.047441 -0.302945 5 1 -0.907110 -0.523720 -0.302945 6 1 0.907110 -0.523720 -0.302945 7 7 0.000000 0.000000 2.393870 8 7 0.000000 0.000000 3.523778 ---------------------------------------------------------- Rotational constants (GHZ): 152.3533860 1.0899138 1.0899138 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 126.6942449666 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.385D-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) (A1) (E) (E) (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) (?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) = -257.144193155 A.U. after 9 cycles Convg = 0.4886D-08 -V/T = 2.0057 S**2 = 0.0000 Range of M.O.s used for correlation: 1 81 NBasis= 81 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 81 NOA= 18 NOB= 18 NVA= 63 NVB= 63 Fully direct method. JobTyp=1 Pass 1: I= 1 to 18. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3617256688D-01 E2= -0.1025003365D+00 alpha-beta T2 = 0.2037391322D+00 E2= -0.5844632736D+00 beta-beta T2 = 0.3617256688D-01 E2= -0.1025003365D+00 ANorm= 0.1129638998D+01 E2 = -0.7894639466D+00 EUMP2 = -0.25793365710134D+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= 2.67D-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 -0.000674913 2 7 0.000000000 0.000000000 0.000906730 3 7 0.000000000 0.000000000 -0.000769903 4 1 0.000010994 0.000000000 0.000081068 5 1 -0.000005497 -0.000009521 0.000081068 6 1 -0.000005497 0.000009521 0.000081068 7 7 0.000000000 0.000000000 -0.000352683 8 7 0.000000000 0.000000000 0.000647564 ------------------------------------------------------------------- Cartesian Forces: Max 0.000906730 RMS 0.000318474 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 N 1 0.000137( 1) X 2 0.000000( 2) 1 0.000000( 11) 3 N 2 -0.000770( 3) 3 0.000000( 12) 1 0.000000( 20) 0 4 H 1 -0.000012( 4) 2 -0.000167( 13) 3 0.000000( 21) 0 5 H 1 -0.000012( 5) 2 -0.000167( 14) 3 0.000000( 22) 0 6 H 1 -0.000012( 6) 2 -0.000167( 15) 3 0.000000( 23) 0 X 1 0.000000( 7) 2 0.000000( 16) 3 0.000000( 24) 0 7 N 1 -0.000295( 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 -0.000648( 10) 10 0.000000( 19) 1 0.000000( 27) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.000769903 RMS 0.000210961 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 3 4 5 Trust test= 1.13D+00 RLast= 7.85D-03 DXMaxT set to 3.26D-01 The second derivative matrix: CN1 NN1 CH HCN NN2 CN1 0.25696 NN1 0.05316 1.68577 CH 0.04438 -0.01876 1.26538 HCN 0.25378 0.11850 -0.03087 1.09303 NN2 0.04309 -0.07918 -0.01125 0.11761 1.69062 CN2 0.00352 0.00103 -0.00112 -0.00225 0.00091 CN2 CN2 0.01800 Eigenvalues --- 0.18319 1.10032 1.26681 1.67397 1.76748 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.55760716D-07. Quartic linear search produced a step of 0.25669. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) CN1 2.76675 0.00014 0.00183 -0.00051 0.00132 2.76806 NN1 2.13126 -0.00077 -0.00021 -0.00031 -0.00052 2.13074 CH 2.06063 -0.00004 -0.00025 0.00015 -0.00010 2.06053 HCN 1.85255 -0.00050 -0.00076 0.00006 -0.00070 1.85185 NN2 2.13522 -0.00065 -0.00019 -0.00025 -0.00044 2.13478 CN2 5.66918 -0.00029 0.00000 0.00000 0.00000 5.66918 Item Value Threshold Converged? Maximum Force 0.000770 0.000450 NO RMS Force 0.000506 0.000300 NO Maximum Displacement 0.001318 0.001800 YES RMS Displacement 0.000671 0.001200 YES Predicted change in Energy=-6.458238D-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 1.464797( 1) 3 X 2 1.000000( 2) 1 90.000( 11) 4 3 N 2 1.127538( 3) 3 90.000( 12) 1 180.000( 20) 0 5 4 H 1 1.090384( 4) 2 106.103( 13) 3 0.000( 21) 0 6 5 H 1 1.090384( 5) 2 106.103( 14) 3 120.000( 22) 0 7 6 H 1 1.090384( 6) 2 106.103( 15) 3 -120.000( 23) 0 8 X 1 1.000000( 7) 2 90.000( 16) 3 0.000( 24) 0 9 7 N 1 3.000000( 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 1.129677( 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 1.464797 3 -1 1.000000 0.000000 1.464797 4 7 0.000000 0.000000 2.592335 5 1 1.047602 0.000000 -0.302436 6 1 -0.523801 -0.907250 -0.302436 7 1 -0.523801 0.907250 -0.302436 8 -1 1.000000 0.000000 0.000000 9 7 0.000000 0.000000 -3.000000 10 -1 1.000000 0.000000 -3.000000 11 7 0.000000 0.000000 -4.129677 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.464797 0.000000 3 X 1.773592 1.000000 0.000000 4 N 2.592335 1.127538 1.507098 0.000000 5 H 1.090384 2.054406 1.767874 3.078502 0.000000 6 H 1.090384 2.054406 2.503634 3.078502 1.814500 7 H 1.090384 2.054406 2.503634 3.078502 1.814500 8 X 1.000000 1.773592 1.464797 2.778525 0.306159 9 N 3.000000 4.464797 4.575414 5.592335 2.893842 10 X 3.162278 4.575414 4.464797 5.681040 2.697984 11 N 4.129677 5.594474 5.683145 6.722013 3.968028 6 7 8 9 10 6 H 0.000000 7 H 1.814500 0.000000 8 X 1.799039 1.799039 0.000000 9 N 2.893842 2.893842 3.162278 0.000000 10 X 3.228300 3.228300 3.000000 1.000000 0.000000 11 N 3.968028 3.968028 4.249028 1.129677 1.508698 11 11 N 0.000000 Interatomic angles: C1-N2-X3= 90. C1-N2-N4=180. X3-N2-N4= 90. N2-C1-H5=106.1031 N2-C1-H6=106.1031 H5-C1-H6=112.619 N2-C1-H7=106.1031 H5-C1-H7=112.619 H6-C1-H7=112.619 N2-C1-X8= 90. H5-C1-X8= 16.1031 H6-C1-X8=118.7104 H7-C1-X8=118.7104 N2-C1-N9=180. H5-C1-N9= 73.8969 H6-C1-N9= 73.8969 H7-C1-N9= 73.8969 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 -0.605814 2 7 0.000000 0.000000 -2.070611 3 7 0.000000 0.000000 -3.198150 4 1 0.000000 1.047602 -0.303378 5 1 -0.907250 -0.523801 -0.303378 6 1 0.907250 -0.523801 -0.303378 7 7 0.000000 0.000000 2.394186 8 7 0.000000 0.000000 3.523863 ---------------------------------------------------------- Rotational constants (GHZ): 152.3063305 1.0897780 1.0897780 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 126.6936042174 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.383D-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) (A1) (E) (E) (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) (?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) = -257.144383169 A.U. after 7 cycles Convg = 0.7362D-08 -V/T = 2.0057 S**2 = 0.0000 Range of M.O.s used for correlation: 1 81 NBasis= 81 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 81 NOA= 18 NOB= 18 NVA= 63 NVB= 63 Fully direct method. JobTyp=1 Pass 1: I= 1 to 18. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3615094643D-01 E2= -0.1024680675D+00 alpha-beta T2 = 0.2036430607D+00 E2= -0.5843384835D+00 beta-beta T2 = 0.3615094643D-01 E2= -0.1024680675D+00 ANorm= 0.1129577334D+01 E2 = -0.7892746185D+00 EUMP2 = -0.25793365778743D+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= 4.45D-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 -0.000308451 2 7 0.000000000 0.000000000 0.000101758 3 7 0.000000000 0.000000000 -0.000132265 4 1 0.000009886 0.000000000 0.000012392 5 1 -0.000004943 -0.000008561 0.000012392 6 1 -0.000004943 0.000008561 0.000012392 7 7 0.000000000 0.000000000 0.000203611 8 7 0.000000000 0.000000000 0.000098169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000308451 RMS 0.000085352 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 N 1 -0.000031( 1) X 2 0.000000( 2) 1 0.000000( 11) 3 N 2 -0.000132( 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 -0.000302( 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 -0.000098( 10) 10 0.000000( 19) 1 0.000000( 27) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.000301780 RMS 0.000067213 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= 1.06D+00 RLast= 1.64D-03 DXMaxT set to 3.26D-01 The second derivative matrix: CN1 NN1 CH HCN NN2 CN1 0.30184 NN1 0.10366 1.62432 CH 0.02718 -0.03145 1.26006 HCN 0.28610 0.07745 -0.03901 1.06994 NN2 0.08060 -0.13160 -0.02265 0.08382 1.64571 CN2 0.00400 0.00070 -0.00154 -0.00225 0.00058 CN2 CN2 0.01800 Eigenvalues --- 0.19922 1.10799 1.25684 1.57056 1.76725 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.15039943D-08. Quartic linear search produced a step of 0.11615. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) CN1 2.76806 -0.00003 0.00015 -0.00018 -0.00003 2.76804 NN1 2.13074 -0.00013 -0.00006 -0.00002 -0.00009 2.13065 CH 2.06053 0.00002 -0.00001 0.00002 0.00001 2.06054 HCN 1.85185 -0.00009 -0.00008 0.00001 -0.00007 1.85178 NN2 2.13478 -0.00010 -0.00005 -0.00001 -0.00006 2.13472 CN2 5.66918 -0.00030 0.00000 0.00000 0.00000 5.66918 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.000086 0.001800 YES RMS Displacement 0.000053 0.001200 YES Predicted change in Energy=-1.308200D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! CN1 1.4648 -DE/DX = 0. ! ! NN1 1.1275 -DE/DX = -0.0001 ! ! CH 1.0904 -DE/DX = 0. ! ! HCN 106.1031 -DE/DX = -0.0001 ! ! NN2 1.1297 -DE/DX = -0.0001 ! ! CN2 3. -DE/DX = -0.0003 ! ------------------------------------------------------------------------ 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 1.464797( 1) 3 X 2 1.000000( 2) 1 90.000( 11) 4 3 N 2 1.127538( 3) 3 90.000( 12) 1 180.000( 20) 0 5 4 H 1 1.090384( 4) 2 106.103( 13) 3 0.000( 21) 0 6 5 H 1 1.090384( 5) 2 106.103( 14) 3 120.000( 22) 0 7 6 H 1 1.090384( 6) 2 106.103( 15) 3 -120.000( 23) 0 8 X 1 1.000000( 7) 2 90.000( 16) 3 0.000( 24) 0 9 7 N 1 3.000000( 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 1.129677( 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 1.464797 3 -1 1.000000 0.000000 1.464797 4 7 0.000000 0.000000 2.592335 5 1 1.047602 0.000000 -0.302436 6 1 -0.523801 -0.907250 -0.302436 7 1 -0.523801 0.907250 -0.302436 8 -1 1.000000 0.000000 0.000000 9 7 0.000000 0.000000 -3.000000 10 -1 1.000000 0.000000 -3.000000 11 7 0.000000 0.000000 -4.129677 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.464797 0.000000 3 X 1.773592 1.000000 0.000000 4 N 2.592335 1.127538 1.507098 0.000000 5 H 1.090384 2.054406 1.767874 3.078502 0.000000 6 H 1.090384 2.054406 2.503634 3.078502 1.814500 7 H 1.090384 2.054406 2.503634 3.078502 1.814500 8 X 1.000000 1.773592 1.464797 2.778525 0.306159 9 N 3.000000 4.464797 4.575414 5.592335 2.893842 10 X 3.162278 4.575414 4.464797 5.681040 2.697984 11 N 4.129677 5.594474 5.683145 6.722013 3.968028 6 7 8 9 10 6 H 0.000000 7 H 1.814500 0.000000 8 X 1.799039 1.799039 0.000000 9 N 2.893842 2.893842 3.162278 0.000000 10 X 3.228300 3.228300 3.000000 1.000000 0.000000 11 N 3.968028 3.968028 4.249028 1.129677 1.508698 11 11 N 0.000000 Interatomic angles: C1-N2-X3= 90. C1-N2-N4=180. X3-N2-N4= 90. N2-C1-H5=106.1031 N2-C1-H6=106.1031 H5-C1-H6=112.619 N2-C1-H7=106.1031 H5-C1-H7=112.619 H6-C1-H7=112.619 N2-C1-X8= 90. H5-C1-X8= 16.1031 H6-C1-X8=118.7104 H7-C1-X8=118.7104 N2-C1-N9=180. H5-C1-N9= 73.8969 H6-C1-N9= 73.8969 H7-C1-N9= 73.8969 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 -0.605814 2 7 0.000000 0.000000 -2.070611 3 7 0.000000 0.000000 -3.198150 4 1 0.000000 1.047602 -0.303378 5 1 -0.907250 -0.523801 -0.303378 6 1 0.907250 -0.523801 -0.303378 7 7 0.000000 0.000000 2.394186 8 7 0.000000 0.000000 3.523863 ---------------------------------------------------------- Rotational constants (GHZ): 152.3063305 1.0897780 1.0897780 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 126.6936042174 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) (A1) (E) (E) (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 -- -16.03732 -16.03101 -15.84195 -15.83320 -11.56053 Alpha occ. eigenvalues -- -1.76532 -1.58079 -1.36770 -1.05140 -0.94762 Alpha occ. eigenvalues -- -0.94755 -0.94755 -0.91851 -0.82017 -0.82017 Alpha occ. eigenvalues -- -0.76066 -0.72874 -0.72874 Alpha virt. eigenvalues -- -0.14169 -0.14169 0.01945 0.01945 0.02803 Alpha virt. eigenvalues -- 0.05174 0.09710 0.09710 0.29005 0.44390 Alpha virt. eigenvalues -- 0.48823 0.48823 0.50237 0.61811 0.62936 Alpha virt. eigenvalues -- 0.62936 0.66668 0.71770 0.71770 0.73761 Alpha virt. eigenvalues -- 0.78147 0.78147 0.85328 0.85328 0.88440 Alpha virt. eigenvalues -- 0.90988 0.93650 0.93650 1.00448 1.10402 Alpha virt. eigenvalues -- 1.36289 1.37293 1.37293 1.42580 1.42580 Alpha virt. eigenvalues -- 1.43804 1.55334 1.59771 1.59771 1.69035 Alpha virt. eigenvalues -- 1.69035 1.90674 1.90674 1.94874 1.94874 Alpha virt. eigenvalues -- 2.10733 2.10733 2.15086 2.27968 2.27968 Alpha virt. eigenvalues -- 2.58332 2.60251 2.76054 2.76054 2.77851 Alpha virt. eigenvalues -- 2.77851 3.08987 3.18450 3.55593 3.58039 Alpha virt. eigenvalues -- 3.83971 3.95833 4.55556 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.229142 0.002496 -0.019536 0.372702 0.372702 0.372702 2 N 0.002496 6.290500 0.642360 -0.025966 -0.025966 -0.025966 3 N -0.019536 0.642360 6.189792 -0.000704 -0.000704 -0.000704 4 H 0.372702 -0.025966 -0.000704 0.350687 -0.013134 -0.013134 5 H 0.372702 -0.025966 -0.000704 -0.013134 0.350687 -0.013134 6 H 0.372702 -0.025966 -0.000704 -0.013134 -0.013134 0.350687 7 N -0.001273 0.000294 0.000001 0.000926 0.000926 0.000926 8 N -0.000273 -0.000002 0.000000 -0.000040 -0.000040 -0.000040 7 8 1 C -0.001273 -0.000273 2 N 0.000294 -0.000002 3 N 0.000001 0.000000 4 H 0.000926 -0.000040 5 H 0.000926 -0.000040 6 H 0.000926 -0.000040 7 N 6.409348 0.648991 8 N 0.648991 6.280334 Total atomic charges: 1 1 C -0.328663 2 N 0.142249 3 N 0.189494 4 H 0.328663 5 H 0.328663 6 H 0.328663 7 N -0.060138 8 N 0.071069 Sum of Mulliken charges= 1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.657325 2 N 0.142249 3 N 0.189494 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 N -0.060138 8 N 0.071069 Sum of Mulliken charges= 1.00000 Electronic spatial extent (au): = 880.9545 Charge= 1.0000 electrons Dipole moment (Debye): X= 0.0000 Y= 0.0000 Z= -5.9274 Tot= 5.9274 Quadrupole moment (Debye-Ang): XX= -25.0410 YY= -25.0410 ZZ= -8.8276 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= 0.0000 YYY= 1.3070 ZZZ= -41.8784 XYY= 0.0000 XXY= -1.3070 XXZ= -2.4225 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.4225 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -25.9298 YYYY= -25.9298 ZZZZ= -913.4795 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.2976 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -8.6433 XXZZ= -170.7301 YYZZ= -170.7301 XXYZ= 0.2976 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.266936042174D+02 E-N=-8.459770260068D+02 KE= 2.556789265087D+02 Symmetry A' KE= 2.469869646013D+02 Symmetry A" KE= 8.691961907344D+00 1\1\GINC-SHIVA\POpt\RMP2-FU\6-31G(d)\C1H3N4(1+)\GLASER\05-Jan-1998\1\\ # MP2(FULL)/6-31G* OPT=Z-MATRIX\\SN2(N2,[MeN2]+), MP2(full)/6-31G*, CN 2=3.0 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=1.46479688\NN1=1.12753849\CH=1.09038445\HCN=106.10309445\NN2=1 .12967735\CN2=3.\\Version=SGI-G94RevC.3\HF=-257.1443832\MP2=-257.93365 78\RMSD=7.362e-09\RMSF=8.535e-05\Dipole=0.,0.,2.2619049\PG=C03V [C3(N1 N1C1N1N1),3SGV(H1)]\\@ THERE'S SMALL CHOICE IN A BOWL OF ROTTEN APPLES. SHAKESPEARE Job cpu time: 0 days 0 hours 14 minutes 45.1 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 94