Supplementary Material (ESI) for Perkin Transactions This journal is © The Royal Society of Chemistry 2001 Entering Gaussian System, Link 0=g94 Initial command: /usr/g94/l1.exe /work/gaussian/aline/g94-16560.inp -scrdir=/work/gaussian/aline/ Entering Link 1 = /usr/g94/l1.exe PID= 13420. 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 B.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, 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: IBM-RS6000-G94RevB.3 30-May-1995 5-Apr-1900 ********************************************** %chk=hidr ---------- #n AM1 OPT ---------- 1/14=-1,18=20,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5/2; 3/5=2,11=9,12=1,25=1,30=1/1; 4/5=3,11=1,20=5,22=1,24=1,35=1/1,2; 6/7=2,8=2,9=2,10=2/1; 7//16; 1/14=-1/3(1); 99//99; 2/9=110/2; 3/5=2,11=9,12=1,25=1,30=1/1; 4/5=5,11=1,16=2,20=5,22=1,24=1,35=1/1,2; 7//16; 1/14=-1/3(-4); 6/7=2,8=2,9=2,10=2/1; 99//99; ---------------- Hidrazina/1 agua ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H O 1 r2 H 2 r3 1 a3 N 3 r4 2 a4 1 d4 0 N 4 r5 3 a5 2 d5 0 H 4 r6 3 a6 2 d6 0 H 4 r7 3 a7 2 d7 0 H 5 r8 4 a8 3 d8 0 H 5 r9 4 a9 3 d9 0 Variables: r2 0.95 r3 0.95 a3 109.49 r4 2.3185 a4 127.18 d4 168.89 r5 1.4564 a5 93.1 d5 359.7 r6 1.0812 a6 109.65 d6 112.33 r7 1.0825 a7 122.16 d7 242.63 r8 1.0812 a8 110.13 d8 299.4 r9 1.0825 a9 110.84 d9 177.86 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(2,1) 0.95 estimate D2E/DX2 ! ! R2 R(3,2) 0.95 estimate D2E/DX2 ! ! R3 R(4,3) 2.3185 estimate D2E/DX2 ! ! R4 R(5,4) 1.4564 estimate D2E/DX2 ! ! R5 R(6,4) 1.0812 estimate D2E/DX2 ! ! R6 R(7,4) 1.0825 estimate D2E/DX2 ! ! R7 R(8,5) 1.0812 estimate D2E/DX2 ! ! R8 R(9,5) 1.0825 estimate D2E/DX2 ! ! A1 A(1,2,3) 109.49 estimate D2E/DX2 ! ! A2 A(2,3,4) 127.18 estimate D2E/DX2 ! ! A3 A(3,4,5) 93.1 estimate D2E/DX2 ! ! A4 A(3,4,6) 109.65 estimate D2E/DX2 ! ! A5 A(5,4,6) 110.0997 estimate D2E/DX2 ! ! A6 A(3,4,7) 122.16 estimate D2E/DX2 ! ! A7 A(5,4,7) 110.8489 estimate D2E/DX2 ! ! A8 A(6,4,7) 109.6741 estimate D2E/DX2 ! ! A9 A(4,5,8) 110.13 estimate D2E/DX2 ! ! A10 A(4,5,9) 110.84 estimate D2E/DX2 ! ! A11 A(8,5,9) 109.6682 estimate D2E/DX2 ! ! D1 D(4,3,2,1) 168.89 estimate D2E/DX2 ! ! D2 D(5,4,3,2) -0.3 estimate D2E/DX2 ! ! D3 D(6,4,3,2) 112.33 estimate D2E/DX2 ! ! D4 D(7,4,3,2) -117.37 estimate D2E/DX2 ! ! D5 D(8,5,4,3) -60.6 estimate D2E/DX2 ! ! D6 D(8,5,4,6) -172.8362 estimate D2E/DX2 ! ! D7 D(8,5,4,7) 65.6309 estimate D2E/DX2 ! ! D8 D(9,5,4,3) 177.86 estimate D2E/DX2 ! ! D9 D(9,5,4,6) 65.6238 estimate D2E/DX2 ! ! D10 D(9,5,4,7) -55.9091 estimate D2E/DX2 ! ----------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 39 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 .000000 .000000 .000000 2 8 .000000 .000000 .950000 3 1 .895565 .000000 1.266960 4 7 1.611630 .355951 3.443193 5 7 .256456 .544860 3.942109 6 1 2.030481 -.557507 3.842130 7 1 2.241700 1.193922 3.712682 8 1 -.207777 1.387295 3.448363 9 1 .259139 .706104 5.012530 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H .000000 2 O .950000 .000000 3 H 1.551523 .950000 .000000 4 N 3.818329 2.989994 2.318500 .000000 5 N 3.987840 3.052107 2.803882 1.456400 .000000 6 H 4.381282 3.577441 2.868859 1.081200 2.091022 7 H 4.498297 3.752743 3.036294 1.082500 2.101217 8 H 3.722763 2.865235 2.810777 2.091396 1.081200 9 H 5.068648 4.131571 3.864312 2.101108 1.082500 6 7 8 9 6 H .000000 7 H 1.768862 .000000 8 H 2.991171 2.471274 .000000 9 H 2.470668 2.420355 1.768799 .000000 Stoichiometry H6N2O Framework group C1[X(H6N2O)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 -2.822911 .135429 .155250 2 8 -1.924831 -.101987 -.043711 3 1 -1.369301 .664546 .035758 4 7 .948512 .720809 .039797 5 7 1.062618 -.724050 -.103257 6 1 1.301838 1.211958 -.856265 7 1 1.514934 1.069321 .893911 8 1 .595541 -1.219177 .736792 9 1 2.100633 -1.023499 -.171536 ---------------------------------------------------------- Rotational constants (GHZ): 22.2194008 4.6493020 3.9845927 Isotopes: H-1,O-16,H-1,N-14,N-14,H-1,H-1,H-1,H-1 Standard basis: VSTO-3G (5D, 7F) There are 18 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 18 basis functions 54 primitive gaussians 11 alpha electrons 11 beta electrons nuclear repulsion energy 51.0943965233 Hartrees. Simple Huckel Guess. RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated. Closed-shell calculation: 11 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 1.05D+00 DiagD=T ESCF= 99.696385 Diff= 5.63D+00 RMSDP= 3.69D-01. It= 2 PL= 9.89D-02 DiagD=T ESCF= 3.557389 Diff=-9.61D+00 RMSDP= 2.16D-02. It= 3 PL= 5.26D-02 DiagD=F ESCF= -7.465909 Diff=-1.10D+00 RMSDP= 2.09D-02. It= 4 PL= 1.85D-02 DiagD=F ESCF= -13.387660 Diff=-5.92D-01 RMSDP= 3.16D-03. It= 5 PL= 8.99D-03 DiagD=F ESCF= -10.854379 Diff= 2.53D-01 RMSDP= 1.64D-03. It= 6 PL= 5.53D-03 DiagD=F ESCF= -10.901155 Diff=-4.68D-03 RMSDP= 2.54D-03. It= 7 PL= 5.30D-04 DiagD=F ESCF= -10.969627 Diff=-6.85D-03 RMSDP= 1.27D-04. It= 8 PL= 1.53D-04 DiagD=F ESCF= -10.928914 Diff= 4.07D-03 RMSDP= 3.95D-05. It= 9 PL= 8.08D-05 DiagD=F ESCF= -10.928946 Diff=-3.18D-06 RMSDP= 3.99D-05. It= 10 PL= 2.90D-05 DiagD=F ESCF= -10.928966 Diff=-2.05D-06 RMSDP= 6.72D-06. It= 11 PL= 1.70D-05 DiagD=F ESCF= -10.928958 Diff= 7.79D-07 RMSDP= 3.90D-06. Energy= -.040163964423 NIter= 12. Dipole moment= .779414 .658057 .653565 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.31462 -1.27239 -.98980 -.65650 -.61277 Alpha occ. eigenvalues -- -.60330 -.54981 -.50993 -.42962 -.39040 Alpha occ. eigenvalues -- -.36622 Alpha virt. eigenvalues -- .09589 .12983 .18674 .18907 .20693 Alpha virt. eigenvalues -- .22806 .27137 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H .601619 .222983 -.039619 .000068 .000020 -.000002 2 O .222983 6.022806 .225984 -.000236 -.000019 .000024 3 H -.039619 .225984 .560461 .000249 -.000154 -.000314 4 N .000068 -.000236 .000249 4.665078 .224878 .255823 5 N .000020 -.000019 -.000154 .224878 4.640438 -.012738 6 H -.000002 .000024 -.000314 .255823 -.012738 .588245 7 H -.000009 .000031 -.000061 .242427 -.011412 -.036668 8 H .000015 .000079 -.000500 -.012587 .256914 .003537 9 H -.000003 .000004 .000050 -.011280 .242454 -.004007 7 8 9 1 H -.000009 .000015 -.000003 2 O .000031 .000079 .000004 3 H -.000061 -.000500 .000050 4 N .242427 -.012587 -.011280 5 N -.011412 .256914 .242454 6 H -.036668 .003537 -.004007 7 H .675138 -.003931 -.008531 8 H -.003931 .576947 -.037003 9 H -.008531 -.037003 .676334 Total atomic charges: 1 1 H .214927 2 O -.471655 3 H .253903 4 N -.364419 5 N -.340382 6 H .206100 7 H .143017 8 H .216528 9 H .141982 Sum of Mulliken charges= .00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H .000000 2 O -.002825 3 H .000000 4 N -.015303 5 N .018127 6 H .000000 7 H .000000 8 H .000000 9 H .000000 Sum of Mulliken charges= .00000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 .011964370 -.000263701 -.007055213 2 8 -.025320224 .001361863 .011783972 3 1 .010707985 -.000856392 -.008191793 4 7 -.044942792 .022109976 .045942390 5 7 .066131903 .008144708 -.000893484 6 1 -.024551932 .047509294 -.010608026 7 1 -.026449528 -.042633619 -.004356229 8 1 .030950433 -.037399020 .023647807 9 1 .001509784 .002026891 -.050269424 ------------------------------------------------------------------- Cartesian Forces: Max .066131903 RMS .028004743 Internal Forces: Max .104696936 RMS .028135707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 39 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- .00230 .00264 .00549 .01690 .03825 Eigenvalues --- .07104 .07879 .08920 .12304 .16000 Eigenvalues --- .16000 .16000 .16000 .25000 .35694 Eigenvalues --- .35694 .35850 .35850 .37419 .57681 Eigenvalues --- .576811000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.87974006D-02. Linear search not attempted -- first point. Maximum step size ( .300) exceeded in Quadratic search. -- Step size scaled by .712 Iteration 1 RMS(Cart)= .07933121 RMS(Int)= .00200624 Iteration 2 RMS(Cart)= .00191201 RMS(Int)= .00061510 Iteration 3 RMS(Cart)= .00010361 RMS(Int)= .00060917 Iteration 4 RMS(Cart)= .00000861 RMS(Int)= .00060918 TrRot= .000000 .000000 .000000 .000000 .000000 .000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.79524 .00706 .00000 .00790 .00790 1.80314 R2 1.79524 .01101 .00000 .01233 .01233 1.80757 R3 4.38133 .00403 .00000 .04671 .04671 4.42804 R4 2.75220 -.10470 .00000 -.17212 -.17212 2.58007 R5 2.04317 -.05356 .00000 -.09137 -.09137 1.95180 R6 2.04563 -.04948 .00000 -.08472 -.08472 1.96090 R7 2.04317 -.05323 .00000 -.09080 -.09080 1.95237 R8 2.04563 -.04940 .00000 -.08459 -.08459 1.96104 A1 1.91096 -.02148 .00000 -.06988 -.06988 1.84108 A2 2.21971 .00502 .00000 .01158 .01158 2.23129 A3 1.62490 .00359 .00000 .01649 .01650 1.64140 A4 1.91375 .00533 .00000 .02599 .02618 1.93994 A5 1.92160 -.01129 .00000 -.05041 -.05074 1.87087 A6 2.13209 .00297 .00000 .02035 .02014 2.15223 A7 1.93468 .00070 .00000 .00032 -.00023 1.93444 A8 1.91417 -.00257 .00000 -.01780 -.01869 1.89548 A9 1.92213 -.01520 .00000 -.06021 -.06134 1.86079 A10 1.93452 -.00119 .00000 -.01452 -.01564 1.91889 A11 1.91407 .00101 .00000 -.01692 -.01903 1.89504 D1 2.94769 .00045 .00000 .00420 .00420 2.95188 D2 -.00524 .00560 .00000 .03071 .03084 .02560 D3 1.96053 -.00404 .00000 -.01169 -.01180 1.94873 D4 -2.04849 .00097 .00000 .01043 .01042 -2.03808 D5 -1.05767 -.00351 .00000 -.02120 -.02081 -1.07848 D6 -3.01656 -.00845 .00000 -.04579 -.04480 -3.06136 D7 1.14547 .00191 .00000 .01024 .01054 1.15601 D8 3.10424 .00622 .00000 .05018 .04945 3.15369 D9 1.14535 .00129 .00000 .02559 .02546 1.17081 D10 -.97580 .01164 .00000 .08162 .08080 -.89500 Item Value Threshold Converged? Maximum Force .104697 .000450 NO RMS Force .028136 .000300 NO Maximum Displacement .187040 .001800 NO RMS Displacement .078812 .001200 NO Predicted change in Energy=-1.227478D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 -.610443 -.329022 -2.760885 2 8 -.692744 -.320360 -1.810300 3 1 .203591 -.317115 -1.476359 4 7 .916180 .052096 .725134 5 7 -.350724 .193902 1.213943 6 1 1.308568 -.808933 1.139183 7 1 1.511531 .854787 1.004409 8 1 -.762218 1.011822 .735318 9 1 -.317312 .389180 2.232595 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H .000000 2 O .954181 .000000 3 H 1.520790 .956527 .000000 4 N 3.824677 3.025852 2.343218 .000000 5 N 4.017482 3.086663 2.793945 1.365316 .000000 6 H 4.373037 3.597694 2.881652 1.032849 1.940236 7 H 4.481252 3.763294 3.039452 1.037666 1.987125 8 H 3.747577 2.873971 2.755064 1.933442 1.033152 9 H 5.053373 4.121819 3.811368 1.976757 1.037738 6 7 8 9 6 H .000000 7 H 1.681465 .000000 8 H 2.786827 2.294995 .000000 9 H 2.296630 2.251644 1.681505 .000000 Stoichiometry H6N2O Framework group C1[X(H6N2O)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 -2.830758 .217764 .155519 2 8 -1.956560 -.110924 -.039938 3 1 -1.378324 .648483 .022408 4 7 .964716 .674053 .035793 5 7 1.076612 -.679393 -.104744 6 1 1.337663 1.102435 -.826864 7 1 1.526411 1.009162 .841368 8 1 .630488 -1.100608 .726492 9 1 2.077706 -.952461 -.116759 ---------------------------------------------------------- Rotational constants (GHZ): 25.2599928 4.5328181 3.9717087 Isotopes: H-1,O-16,H-1,N-14,N-14,H-1,H-1,H-1,H-1 Standard basis: VSTO-3G (5D, 7F) There are 18 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 18 basis functions 54 primitive gaussians 11 alpha electrons 11 beta electrons nuclear repulsion energy 52.4155281386 Hartrees. Initial guess read from the read-write file: RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated. Closed-shell calculation: 11 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 9.79D-01 DiagD=T ESCF= 88.538025 Diff= 4.52D+00 RMSDP= 3.69D-01. It= 2 PL= 6.55D-02 DiagD=T ESCF= -12.560410 Diff=-1.01D+01 RMSDP= 1.20D-02. It= 3 PL= 2.02D-02 DiagD=F ESCF= -17.382563 Diff=-4.82D-01 RMSDP= 5.51D-03. It= 4 PL= 7.84D-03 DiagD=F ESCF= -17.989757 Diff=-6.07D-02 RMSDP= 1.25D-03. It= 5 PL= 4.62D-03 DiagD=F ESCF= -17.836373 Diff= 1.53D-02 RMSDP= 7.33D-04. 3-point extrapolation. It= 6 PL= 2.76D-03 DiagD=F ESCF= -17.846049 Diff=-9.68D-04 RMSDP= 1.12D-03. It= 7 PL= 1.21D-02 DiagD=F ESCF= -17.865874 Diff=-1.98D-03 RMSDP= 1.28D-03. It= 8 PL= 4.80D-03 DiagD=F ESCF= -17.834679 Diff= 3.12D-03 RMSDP= 7.72D-04. It= 9 PL= 2.89D-03 DiagD=F ESCF= -17.845313 Diff=-1.06D-03 RMSDP= 1.20D-03. It= 10 PL= 4.74D-05 DiagD=F ESCF= -17.861259 Diff=-1.59D-03 RMSDP= 2.11D-05. It= 11 PL= 3.09D-05 DiagD=F ESCF= -17.851697 Diff= 9.56D-04 RMSDP= 1.31D-05. It= 12 PL= 1.79D-05 DiagD=F ESCF= -17.851701 Diff=-3.21D-07 RMSDP= 1.46D-05. It= 13 PL= 5.50D-06 DiagD=F ESCF= -17.851703 Diff=-2.62D-07 RMSDP= 1.24D-06. It= 14 PL= 3.32D-06 DiagD=F ESCF= -17.851702 Diff= 1.27D-07 RMSDP= 7.23D-07. Energy= -.065605072954 NIter= 15. Dipole moment= .798521 .696953 .639359 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 .004676542 -.000281624 -.004657904 2 8 -.011180398 .001404046 .004270766 3 1 .004307806 -.000954460 -.002639804 4 7 .006669850 .001680926 .014676690 5 7 .007269107 .012460166 .006372145 6 1 -.002627764 .014886009 -.008025834 7 1 -.003346389 -.016846001 -.003346193 8 1 .001535804 -.014162788 .009020758 9 1 -.007304558 .001813725 -.015670624 ------------------------------------------------------------------- Cartesian Forces: Max .016846001 RMS .008415900 Internal Forces: Max .016625339 RMS .007203667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 2 out of a maximum of 39 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 Trust test= 2.07D+00 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- .00230 .00264 .00547 .01690 .04608 Eigenvalues --- .06907 .08284 .08952 .12405 .15430 Eigenvalues --- .16000 .16000 .16789 .24951 .33243 Eigenvalues --- .35694 .35771 .35850 .53271 .57649 Eigenvalues --- .577651000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.79582794D-03. Quartic linear search produced a step of .13396. Maximum step size ( .424) exceeded in Quadratic search. -- Step size scaled by .928 Iteration 1 RMS(Cart)= .08513479 RMS(Int)= .00558470 Iteration 2 RMS(Cart)= .00494823 RMS(Int)= .00141797 Iteration 3 RMS(Cart)= .00057640 RMS(Int)= .00125239 Iteration 4 RMS(Cart)= .00009478 RMS(Int)= .00124943 Iteration 5 RMS(Cart)= .00001146 RMS(Int)= .00124999 Iteration 6 RMS(Cart)= .00000194 RMS(Int)= .00124994 TrRot= .000000 .000000 .000000 .000000 .000000 .000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.80314 .00505 .00106 .00860 .00966 1.81280 R2 1.80757 .00623 .00165 .01047 .01212 1.81969 R3 4.42804 .00349 .00626 .24209 .24835 4.67639 R4 2.58007 -.00148 -.02306 .00931 -.01375 2.56632 R5 1.95180 -.01663 -.01224 -.04022 -.05246 1.89934 R6 1.96090 -.01585 -.01135 -.03871 -.05006 1.91084 R7 1.95237 -.01600 -.01216 -.03848 -.05065 1.90173 R8 1.96104 -.01528 -.01133 -.03707 -.04840 1.91264 A1 1.84108 -.00768 -.00936 -.03691 -.04628 1.79481 A2 2.23129 .00377 .00155 .01408 .01563 2.24693 A3 1.64140 -.00410 .00221 -.01812 -.01580 1.62560 A4 1.93994 .00092 .00351 -.00922 -.00581 1.93413 A5 1.87087 .00251 -.00680 .03346 .02636 1.89723 A6 2.15223 -.00011 .00270 -.01140 -.00899 2.14324 A7 1.93444 .00634 -.00003 .05497 .05467 1.98911 A8 1.89548 -.00428 -.00250 -.03301 -.03667 1.85881 A9 1.86079 .00689 -.00822 .06565 .05517 1.91596 A10 1.91889 .01080 -.00209 .08183 .07762 1.99651 A11 1.89504 -.00654 -.00255 -.01004 -.01735 1.87769 D1 2.95188 .00042 .00056 .01357 .01413 2.96601 D2 .02560 .00201 .00413 .06673 .07082 .09642 D3 1.94873 .00316 -.00158 .09338 .09152 2.04025 D4 -2.03808 -.00279 .00140 .01591 .01762 -2.02045 D5 -1.07848 .00268 -.00279 .14395 .14239 -.93610 D6 -3.06136 .00267 -.00600 .15338 .14912 -2.91224 D7 1.15601 .00280 .00141 .14252 .14498 1.30099 D8 3.15369 .00088 .00662 .07580 .08097 3.23466 D9 1.17081 .00087 .00341 .08523 .08770 1.25852 D10 -.89500 .00099 .01082 .07437 .08357 -.81143 Item Value Threshold Converged? Maximum Force .016625 .000450 NO RMS Force .007204 .000300 NO Maximum Displacement .200895 .001800 NO RMS Displacement .083896 .001200 NO Predicted change in Energy=-2.909045D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 -.594538 -.333136 -2.823635 2 8 -.729903 -.278254 -1.875527 3 1 .166725 -.329429 -1.528115 4 7 .955708 .058647 .785052 5 7 -.304341 .205663 1.269749 6 1 1.354109 -.779130 1.171847 7 1 1.581151 .814183 1.030942 8 1 -.793608 .906947 .739129 9 1 -.348504 .473779 2.244718 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H .000000 2 O .959293 .000000 3 H 1.502633 .962941 .000000 4 N 3.947072 3.167565 2.474639 .000000 5 N 4.138878 3.210614 2.887260 1.358039 .000000 6 H 4.467662 3.725651 2.983606 1.005089 1.931284 7 H 4.572497 3.870653 3.139622 1.011175 1.995597 8 H 3.777660 2.871443 2.755224 1.944693 1.006350 9 H 5.138077 4.205643 3.891641 2.000982 1.012127 6 7 8 9 6 H .000000 7 H 1.615564 .000000 8 H 2.764560 2.394419 .000000 9 H 2.370596 2.304928 1.628665 .000000 Stoichiometry H6N2O Framework group C1[X(H6N2O)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 -2.897612 .287591 .120786 2 8 -2.038455 -.112380 -.027931 3 1 -1.444399 .645348 -.013714 4 7 1.029642 .672801 .033225 5 7 1.121553 -.675469 -.100895 6 1 1.397863 1.105034 -.796106 7 1 1.558636 1.045298 .810328 8 1 .570921 -1.126725 .610381 9 1 2.063870 -1.038837 -.034547 ---------------------------------------------------------- Rotational constants (GHZ): 25.3322059 4.1995000 3.6986804 Isotopes: H-1,O-16,H-1,N-14,N-14,H-1,H-1,H-1,H-1 Standard basis: VSTO-3G (5D, 7F) There are 18 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 18 basis functions 54 primitive gaussians 11 alpha electrons 11 beta electrons nuclear repulsion energy 52.0258232974 Hartrees. Initial guess read from the read-write file: RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated. Closed-shell calculation: 11 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 9.89D-01 DiagD=T ESCF= 97.723387 Diff= 5.44D+00 RMSDP= 3.69D-01. It= 2 PL= 7.44D-02 DiagD=T ESCF= -12.339237 Diff=-1.10D+01 RMSDP= 1.37D-02. It= 3 PL= 2.70D-02 DiagD=F ESCF= -18.207038 Diff=-5.87D-01 RMSDP= 8.01D-03. It= 4 PL= 9.36D-03 DiagD=F ESCF= -19.334879 Diff=-1.13D-01 RMSDP= 1.58D-03. It= 5 PL= 5.36D-03 DiagD=F ESCF= -18.986049 Diff= 3.49D-02 RMSDP= 8.88D-04. It= 6 PL= 3.10D-03 DiagD=F ESCF= -19.000440 Diff=-1.44D-03 RMSDP= 1.30D-03. It= 7 PL= 1.73D-04 DiagD=F ESCF= -19.019688 Diff=-1.92D-03 RMSDP= 4.99D-05. It= 8 PL= 7.87D-05 DiagD=F ESCF= -19.008509 Diff= 1.12D-03 RMSDP= 2.65D-05. It= 9 PL= 4.04D-05 DiagD=F ESCF= -19.008522 Diff=-1.36D-06 RMSDP= 3.26D-05. It= 10 PL= 1.40D-05 DiagD=F ESCF= -19.008535 Diff=-1.30D-06 RMSDP= 2.66D-06. It= 11 PL= 8.33D-06 DiagD=F ESCF= -19.008529 Diff= 6.49D-07 RMSDP= 1.50D-06. Energy= -.069856416463 NIter= 12. Dipole moment= .729588 .679221 .599944 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -.000633855 -.000256679 -.001764805 2 8 .000814603 .001370249 -.000288535 3 1 -.001654346 -.000573546 .001436226 4 7 -.002761786 .005211230 -.000807547 5 7 .000770816 -.005844055 .002651448 6 1 .000173478 -.005237631 .000798053 7 1 .000925385 .002850481 .002167169 8 1 .000097359 .000131635 -.004566277 9 1 .002268345 .002348316 .000374269 ------------------------------------------------------------------- Cartesian Forces: Max .005844055 RMS .002449525 Internal Forces: Max .004741663 RMS .002032320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 3 out of a maximum of 39 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 3 Trust test= 1.46D+00 RLast= 4.34D-01 DXMaxT set to 6.00D-01 Eigenvalues --- .00229 .00289 .00523 .01688 .03932 Eigenvalues --- .06861 .08072 .09357 .12427 .15506 Eigenvalues --- .16000 .16441 .18436 .24771 .35130 Eigenvalues --- .35727 .35822 .38480 .49884 .57628 Eigenvalues --- .577881000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.58161239D-03. Quartic linear search produced a step of .01501. Iteration 1 RMS(Cart)= .09888883 RMS(Int)= .00825914 Iteration 2 RMS(Cart)= .00789055 RMS(Int)= .00148979 Iteration 3 RMS(Cart)= .00133959 RMS(Int)= .00029057 Iteration 4 RMS(Cart)= .00026123 RMS(Int)= .00013328 Iteration 5 RMS(Cart)= .00004327 RMS(Int)= .00012477 Iteration 6 RMS(Cart)= .00000874 RMS(Int)= .00012447 TrRot= .000000 .000000 .000000 .000000 .000000 .000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81280 .00167 .00014 .00305 .00319 1.81599 R2 1.81969 .00063 .00018 .00136 .00154 1.82123 R3 4.67639 .00096 .00373 .20324 .20696 4.88335 R4 2.56632 -.00382 -.00021 -.00711 -.00731 2.55901 R5 1.89934 .00474 -.00079 .01193 .01114 1.91048 R6 1.91084 .00323 -.00075 .00793 .00718 1.91802 R7 1.90173 .00245 -.00076 .00592 .00516 1.90689 R8 1.91264 .00088 -.00073 .00175 .00102 1.91367 A1 1.79481 .00157 -.00069 .00830 .00761 1.80242 A2 2.24693 .00149 .00023 .00615 .00639 2.25331 A3 1.62560 -.00217 -.00024 -.02033 -.02063 1.60497 A4 1.93413 .00073 -.00009 .00622 .00600 1.94013 A5 1.89723 -.00068 .00040 -.00528 -.00488 1.89235 A6 2.14324 .00073 -.00013 .00357 .00330 2.14654 A7 1.98911 -.00005 .00082 -.00232 -.00152 1.98759 A8 1.85881 .00095 -.00055 .01318 .01256 1.87137 A9 1.91596 -.00353 .00083 -.02251 -.02194 1.89402 A10 1.99651 -.00290 .00116 -.01812 -.01719 1.97931 A11 1.87769 .00277 -.00026 .00641 .00571 1.88340 D1 2.96601 .00039 .00021 .02001 .02023 2.98624 D2 .09642 .00074 .00106 .14511 .14618 .24261 D3 2.04025 -.00078 .00137 .13190 .13321 2.17346 D4 -2.02045 .00218 .00026 .16244 .16276 -1.85770 D5 -.93610 .00103 .00214 .17448 .17673 -.75937 D6 -2.91224 .00123 .00224 .17684 .17916 -2.73308 D7 1.30099 .00054 .00218 .16532 .16765 1.46864 D8 3.23466 .00208 .00122 .19549 .19660 3.43126 D9 1.25852 .00228 .00132 .19786 .19903 1.45754 D10 -.81143 .00159 .00125 .18633 .18752 -.62392 Item Value Threshold Converged? Maximum Force .004742 .000450 NO RMS Force .002032 .000300 NO Maximum Displacement .299072 .001800 NO RMS Displacement .099106 .001200 NO Predicted change in Energy=-8.854383D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 -.628101 -.341933 -2.882029 2 8 -.756479 -.213549 -1.938353 3 1 .123434 -.359908 -1.573446 4 7 .976728 .037394 .833194 5 7 -.284748 .161915 1.309580 6 1 1.382750 -.803813 1.219982 7 1 1.588072 .808273 1.082549 8 1 -.813900 .735208 .669599 9 1 -.328497 .594392 2.224210 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H .000000 2 O .960983 .000000 3 H 1.509145 .963755 .000000 4 N 4.064757 3.278483 2.584159 .000000 5 N 4.235722 3.303418 2.958167 1.354168 .000000 6 H 4.591661 3.860025 3.096155 1.010984 1.929044 7 H 4.685326 3.958142 3.250249 1.014975 1.994186 8 H 3.716022 2.775761 2.666294 1.928745 1.009080 9 H 5.200014 4.261791 3.941716 1.987155 1.012669 6 7 8 9 6 H .000000 7 H 1.630910 .000000 8 H 2.738025 2.438306 .000000 9 H 2.427307 2.241065 1.634705 .000000 Stoichiometry H6N2O Framework group C1[X(H6N2O)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 2.962390 -.317000 .050407 2 8 2.099571 .102570 -.004302 3 1 1.494487 -.644234 -.074878 4 7 -1.087315 -.666063 .033274 5 7 -1.151333 .678076 -.118268 6 1 -1.483412 -1.099606 -.789669 7 1 -1.603922 -1.014287 .834542 8 1 -.447117 1.100620 .468059 9 1 -2.048458 1.069853 .140915 ---------------------------------------------------------- Rotational constants (GHZ): 25.6318618 3.9573731 3.5114095 Isotopes: H-1,O-16,H-1,N-14,N-14,H-1,H-1,H-1,H-1 Standard basis: VSTO-3G (5D, 7F) There are 18 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 18 basis functions 54 primitive gaussians 11 alpha electrons 11 beta electrons nuclear repulsion energy 51.5859801579 Hartrees. Initial guess read from the read-write file: RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated. Closed-shell calculation: 11 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 1.32D+00 DiagD=T ESCF= 1018.369387 Diff= 9.75D+01 RMSDP= 3.69D-01. It= 2 PL= 3.89D-01 DiagD=T ESCF= 314.316949 Diff=-7.04D+01 RMSDP= 1.28D-01. It= 3 PL= 2.61D-01 DiagD=T ESCF= 44.542571 Diff=-2.70D+01 RMSDP= 9.69D-02. It= 4 PL= 5.14D-02 DiagD=T ESCF= -87.386533 Diff=-1.32D+01 RMSDP= 1.84D-02. It= 5 PL= 2.35D-02 DiagD=F ESCF= -19.217565 Diff= 6.82D+00 RMSDP= 3.65D-03. It= 6 PL= 8.14D-03 DiagD=F ESCF= -19.472802 Diff=-2.55D-02 RMSDP= 2.68D-03. It= 7 PL= 3.23D-03 DiagD=F ESCF= -19.586091 Diff=-1.13D-02 RMSDP= 4.76D-04. It= 8 PL= 2.11D-03 DiagD=F ESCF= -19.552369 Diff= 3.37D-03 RMSDP= 3.12D-04. It= 9 PL= 1.30D-03 DiagD=F ESCF= -19.554217 Diff=-1.85D-04 RMSDP= 4.90D-04. It= 10 PL= 7.47D-05 DiagD=F ESCF= -19.556991 Diff=-2.77D-04 RMSDP= 1.43D-05. It= 11 PL= 3.91D-05 DiagD=F ESCF= -19.555323 Diff= 1.67D-04 RMSDP= 7.51D-06. It= 12 PL= 2.26D-05 DiagD=F ESCF= -19.555324 Diff=-1.14D-07 RMSDP= 9.81D-06. It= 13 PL= 2.79D-06 DiagD=F ESCF= -19.555325 Diff=-1.19D-07 RMSDP= 6.81D-07. Energy= -.071865891556 NIter= 14. Dipole moment= -.595484 -.664907 .548157 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -.000142993 -.000184831 .000086229 2 8 .001190568 .001164160 -.000000793 3 1 -.001951559 -.000195703 .000771174 4 7 .006364745 .001138651 -.002852922 5 7 -.002566207 -.001963011 .003768172 6 1 -.000303517 -.000282712 -.000015495 7 1 -.000839884 -.000996973 .001094554 8 1 -.001362223 -.000366162 -.002523115 9 1 -.000388931 .001686582 -.000327804 ------------------------------------------------------------------- Cartesian Forces: Max .006364745 RMS .001889433 Internal Forces: Max .004285464 RMS .001368017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 4 out of a maximum of 39 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 3 4 Trust test= 2.27D+00 RLast= 5.62D-01 DXMaxT set to 8.49D-01 Eigenvalues --- .00136 .00289 .00501 .01684 .04158 Eigenvalues --- .06835 .08132 .09097 .12276 .15212 Eigenvalues --- .16000 .16411 .18567 .24934 .35086 Eigenvalues --- .35747 .35816 .39694 .56480 .57690 Eigenvalues --- .577721000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.40755580D-03. Quartic linear search produced a step of 1.19661. Iteration 1 RMS(Cart)= .21446854 RMS(Int)= .03884833 Iteration 2 RMS(Cart)= .03553510 RMS(Int)= .01401458 Iteration 3 RMS(Cart)= .01274769 RMS(Int)= .00537608 Iteration 4 RMS(Cart)= .00519760 RMS(Int)= .00214865 Iteration 5 RMS(Cart)= .00187956 RMS(Int)= .00092325 Iteration 6 RMS(Cart)= .00075456 RMS(Int)= .00056846 Iteration 7 RMS(Cart)= .00026981 RMS(Int)= .00050230 Iteration 8 RMS(Cart)= .00010456 RMS(Int)= .00049049 Iteration 9 RMS(Cart)= .00004010 RMS(Int)= .00048916 Iteration 10 RMS(Cart)= .00001429 RMS(Int)= .00048895 Iteration 11 RMS(Cart)= .00000592 RMS(Int)= .00048892 TrRot= .000000 .000000 .000000 .000000 .000000 .000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81599 -.00008 .00382 .00027 .00409 1.82008 R2 1.82123 -.00084 .00184 -.00125 .00059 1.82183 R3 4.88335 -.00062 .24765 -.32553 -.07787 4.80548 R4 2.55901 .00429 -.00875 .01055 .00180 2.56080 R5 1.91048 .00011 .01333 -.01201 .00132 1.91180 R6 1.91802 -.00099 .00859 -.01599 -.00740 1.91062 R7 1.90689 .00211 .00618 -.00043 .00575 1.91264 R8 1.91367 .00044 .00123 -.00719 -.00596 1.90771 A1 1.80242 .00016 .00910 -.00855 .00056 1.80297 A2 2.25331 -.00026 .00764 -.00135 .00630 2.25961 A3 1.60497 -.00356 -.02469 -.04338 -.06839 1.53658 A4 1.94013 .00157 .00718 .02598 .03194 1.97206 A5 1.89235 .00012 -.00584 -.00445 -.00983 1.88252 A6 2.14654 .00101 .00395 .01045 .01321 2.15975 A7 1.98759 .00083 -.00182 .00499 .00309 1.99068 A8 1.87137 -.00029 .01503 .00053 .01481 1.88618 A9 1.89402 -.00057 -.02625 -.00133 -.02798 1.86604 A10 1.97931 .00054 -.02057 .01490 -.00605 1.97327 A11 1.88340 .00013 .00683 -.00278 .00332 1.88672 D1 2.98624 .00039 .02420 .03097 .05518 3.04142 D2 .24261 .00054 .17492 .14309 .31842 .56102 D3 2.17346 -.00056 .15940 .12448 .28286 2.45632 D4 -1.85770 .00182 .19476 .16589 .36126 -1.49643 D5 -.75937 .00146 .21148 .18054 .39224 -.36713 D6 -2.73308 .00110 .21438 .16990 .38411 -2.34897 D7 1.46864 .00086 .20061 .16918 .37032 1.83896 D8 3.43126 .00134 .23525 .17550 .41059 3.84185 D9 1.45754 .00098 .23816 .16485 .40246 1.86000 D10 -.62392 .00075 .22438 .16414 .38867 -.23525 Item Value Threshold Converged? Maximum Force .004285 .000450 NO RMS Force .001368 .000300 NO Maximum Displacement .731100 .001800 NO RMS Displacement .214863 .001200 NO Predicted change in Energy=-1.055951D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 -.682543 -.317433 -2.788583 2 8 -.735990 -.015842 -1.875435 3 1 .067946 -.369265 -1.477680 4 7 1.015496 .000128 .853047 5 7 -.258193 .105184 1.303634 6 1 1.418110 -.837292 1.253214 7 1 1.606448 .781922 1.101666 8 1 -.834975 .336934 .504879 9 1 -.374259 .831110 1.995504 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H .000000 2 O .963147 .000000 3 H 1.511419 .964070 .000000 4 N 4.030590 3.242310 2.542949 .000000 5 N 4.135809 3.217051 2.840277 1.355120 .000000 6 H 4.584661 3.886305 3.082169 1.011683 1.923745 7 H 4.645654 3.871250 3.216402 1.011058 1.993904 8 H 3.361298 2.408349 2.290092 1.912826 1.012124 9 H 4.929673 3.978988 3.701276 1.981706 1.009516 6 7 8 9 6 H .000000 7 H 1.637160 .000000 8 H 2.648623 2.552394 .000000 9 H 2.558739 2.173607 1.636591 .000000 Stoichiometry H6N2O Framework group C1[X(H6N2O)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 2.898842 -.341027 -.122547 2 8 2.044318 .067882 .051338 3 1 1.414912 -.615764 -.205388 4 7 -1.116610 -.653747 .032393 5 7 -1.106211 .690588 -.137916 6 1 -1.582416 -1.064117 -.766434 7 1 -1.597766 -.959722 .867322 8 1 -.172312 1.008821 .087813 9 1 -1.756054 1.170867 .467195 ---------------------------------------------------------- Rotational constants (GHZ): 25.7492092 4.1399156 3.6644806 Isotopes: H-1,O-16,H-1,N-14,N-14,H-1,H-1,H-1,H-1 Standard basis: VSTO-3G (5D, 7F) There are 18 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 18 basis functions 54 primitive gaussians 11 alpha electrons 11 beta electrons nuclear repulsion energy 52.1518720372 Hartrees. Initial guess read from the read-write file: RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated. Closed-shell calculation: 11 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 9.81D-01 DiagD=T ESCF= 119.526152 Diff= 7.62D+00 RMSDP= 3.69D-01. It= 2 PL= 7.14D-02 DiagD=T ESCF= -7.476986 Diff=-1.27D+01 RMSDP= 1.98D-02. It= 3 PL= 2.22D-02 DiagD=F ESCF= -17.829260 Diff=-1.04D+00 RMSDP= 1.37D-02. It= 4 PL= 7.84D-03 DiagD=F ESCF= -21.015395 Diff=-3.19D-01 RMSDP= 2.51D-03. It= 5 PL= 4.04D-03 DiagD=F ESCF= -20.137614 Diff= 8.78D-02 RMSDP= 1.31D-03. 3-point extrapolation. It= 6 PL= 2.30D-03 DiagD=F ESCF= -20.172137 Diff=-3.45D-03 RMSDP= 1.66D-03. It= 7 PL= 1.45D-02 DiagD=F ESCF= -20.376081 Diff=-2.04D-02 RMSDP= 3.36D-03. It= 8 PL= 6.11D-03 DiagD=F ESCF= -20.083379 Diff= 2.93D-02 RMSDP= 1.89D-03. It= 9 PL= 3.55D-03 DiagD=F ESCF= -20.155115 Diff=-7.17D-03 RMSDP= 2.47D-03. It= 10 PL= 1.25D-04 DiagD=F ESCF= -20.232596 Diff=-7.75D-03 RMSDP= 8.33D-05. It= 11 PL= 1.15D-04 DiagD=F ESCF= -20.186996 Diff= 4.56D-03 RMSDP= 4.84D-05. It= 12 PL= 6.04D-05 DiagD=F ESCF= -20.187044 Diff=-4.72D-06 RMSDP= 5.58D-05. It= 13 PL= 1.04D-05 DiagD=F ESCF= -20.187084 Diff=-4.00D-06 RMSDP= 1.98D-06. It= 14 PL= 5.32D-06 DiagD=F ESCF= -20.187061 Diff= 2.22D-06 RMSDP= 1.19D-06. It= 15 PL= 3.03D-06 DiagD=F ESCF= -20.187061 Diff=-2.83D-09 RMSDP= 1.46D-06. Energy= -.074187527990 NIter= 16. Dipole moment= -.331111 -.584672 .333147 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -.000515375 .000661445 .001907399 2 8 .001435843 -.000643988 -.000839571 3 1 -.001231756 .000273138 -.001070885 4 7 .010726835 -.002371107 -.005302076 5 7 -.006567841 -.000816850 .002600642 6 1 .000977855 .001254097 .001464059 7 1 -.001005006 -.000913836 .001751225 8 1 -.003203956 .001058662 -.000336414 9 1 -.000616600 .001498438 -.000174379 ------------------------------------------------------------------- Cartesian Forces: Max .010726835 RMS .002939936 Internal Forces: Max .010593948 RMS .002347824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 5 out of a maximum of 39 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 5 Trust test= 2.20D+00 RLast= 1.12D+00 DXMaxT set to 1.00D+00 Eigenvalues --- .00136 .00289 .00501 .01684 .04340 Eigenvalues --- .07095 .07800 .09183 .11837 .15225 Eigenvalues --- .16000 .16413 .18507 .24935 .35087 Eigenvalues --- .35747 .35816 .39680 .56473 .57690 Eigenvalues --- .577721000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.25921775D-04. Quartic linear search produced a step of .16257. Iteration 1 RMS(Cart)= .03773562 RMS(Int)= .00060545 Iteration 2 RMS(Cart)= .00055541 RMS(Int)= .00019874 Iteration 3 RMS(Cart)= .00002191 RMS(Int)= .00019714 Iteration 4 RMS(Cart)= .00000118 RMS(Int)= .00019713 TrRot= .000000 .000000 .000000 .000000 .000000 .000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82008 -.00204 .00066 -.00523 -.00456 1.81552 R2 1.82183 -.00120 .00010 -.00322 -.00312 1.81870 R3 4.80548 .00008 -.01266 .13042 .11776 4.92323 R4 2.56080 .01059 .00029 .02756 .02785 2.58865 R5 1.91180 -.00007 .00021 .00232 .00254 1.91434 R6 1.91062 -.00086 -.00120 .00080 -.00040 1.91022 R7 1.91264 .00233 .00094 .00883 .00976 1.92240 R8 1.90771 .00103 -.00097 .00613 .00516 1.91287 A1 1.80297 .00067 .00009 .00612 .00621 1.80918 A2 2.25961 -.00198 .00102 -.01073 -.00971 2.24990 A3 1.53658 -.00135 -.01112 .00139 -.00971 1.52687 A4 1.97206 .00166 .00519 .02109 .02590 1.99796 A5 1.88252 .00068 -.00160 -.00351 -.00505 1.87747 A6 2.15975 .00102 .00215 .01173 .01336 2.17311 A7 1.99068 -.00106 .00050 -.02364 -.02314 1.96754 A8 1.88618 -.00104 .00241 -.00968 -.00789 1.87829 A9 1.86604 .00365 -.00455 .01853 .01398 1.88001 A10 1.97327 -.00037 -.00098 -.01301 -.01400 1.95927 A11 1.88672 -.00181 .00054 -.01644 -.01592 1.87081 D1 3.04142 .00030 .00897 .01189 .02086 3.06227 D2 .56102 -.00068 .05176 -.03562 .01617 .57720 D3 2.45632 -.00035 .04599 -.03660 .00897 2.46529 D4 -1.49643 .00130 .05873 -.01095 .04816 -1.44827 D5 -.36713 .00059 .06377 -.02757 .03613 -.33100 D6 -2.34897 -.00078 .06244 -.04994 .01255 -2.33642 D7 1.83896 .00072 .06020 -.02033 .03990 1.87886 D8 3.84185 .00065 .06675 -.01185 .05482 3.89666 D9 1.86000 -.00072 .06543 -.03422 .03124 1.89124 D10 -.23525 .00078 .06319 -.00462 .05859 -.17666 Item Value Threshold Converged? Maximum Force .010594 .000450 NO RMS Force .002348 .000300 NO Maximum Displacement .072717 .001800 NO RMS Displacement .037676 .001200 NO Predicted change in Energy=-3.911379D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 -.736689 -.351716 -2.838412 2 8 -.761300 -.039058 -1.930312 3 1 .036624 -.410043 -1.540527 4 7 1.014896 -.043448 .846099 5 7 -.275595 .063511 1.292978 6 1 1.416535 -.872759 1.266990 7 1 1.588050 .744481 1.115298 8 1 -.865663 .266119 .489455 9 1 -.392153 .825224 1.949371 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H .000000 2 O .960733 .000000 3 H 1.511926 .962416 .000000 4 N 4.091296 3.295960 2.605263 .000000 5 N 4.177728 3.261292 2.889721 1.369857 .000000 6 H 4.664996 3.957368 3.162343 1.013025 1.934058 7 H 4.715706 3.925445 3.285309 1.010844 1.992099 8 H 3.387190 2.441167 2.322099 1.938951 1.017291 9 H 4.942343 3.991890 3.726811 1.987860 1.012246 6 7 8 9 6 H .000000 7 H 1.633369 .000000 8 H 2.666465 2.577056 .000000 9 H 2.572964 2.150209 1.633452 .000000 Stoichiometry H6N2O Framework group C1[X(H6N2O)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 2.932545 -.326357 -.137542 2 8 2.074606 .060218 .056128 3 1 1.451776 -.622057 -.213739 4 7 -1.141588 -.660109 .032052 5 7 -1.117516 .698535 -.141195 6 1 -1.632259 -1.060574 -.758574 7 1 -1.633392 -.938346 .870214 8 1 -.170733 1.018186 .049346 9 1 -1.731060 1.178415 .505274 ---------------------------------------------------------- Rotational constants (GHZ): 25.3670461 4.0187188 3.5642049 Isotopes: H-1,O-16,H-1,N-14,N-14,H-1,H-1,H-1,H-1 Standard basis: VSTO-3G (5D, 7F) There are 18 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 18 basis functions 54 primitive gaussians 11 alpha electrons 11 beta electrons nuclear repulsion energy 51.7410159974 Hartrees. Initial guess read from the read-write file: RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated. Closed-shell calculation: 11 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 9.48D-01 DiagD=T ESCF= 93.498298 Diff= 5.01D+00 RMSDP= 3.69D-01. It= 2 PL= 6.87D-02 DiagD=T ESCF= -14.467059 Diff=-1.08D+01 RMSDP= 1.26D-02. It= 3 PL= 2.05D-02 DiagD=F ESCF= -19.796955 Diff=-5.33D-01 RMSDP= 5.42D-03. It= 4 PL= 5.97D-03 DiagD=F ESCF= -20.412128 Diff=-6.15D-02 RMSDP= 1.08D-03. It= 5 PL= 3.34D-03 DiagD=F ESCF= -20.256591 Diff= 1.56D-02 RMSDP= 5.95D-04. 3-point extrapolation. It= 6 PL= 1.90D-03 DiagD=F ESCF= -20.263288 Diff=-6.70D-04 RMSDP= 7.96D-04. It= 7 PL= 1.01D-02 DiagD=F ESCF= -20.290751 Diff=-2.75D-03 RMSDP= 1.32D-03. It= 8 PL= 4.28D-03 DiagD=F ESCF= -20.250264 Diff= 4.05D-03 RMSDP= 7.59D-04. It= 9 PL= 2.46D-03 DiagD=F ESCF= -20.261105 Diff=-1.08D-03 RMSDP= 1.04D-03. It= 10 PL= 7.60D-05 DiagD=F ESCF= -20.273990 Diff=-1.29D-03 RMSDP= 2.06D-05. It= 11 PL= 3.45D-05 DiagD=F ESCF= -20.266532 Diff= 7.46D-04 RMSDP= 1.00D-05. It= 12 PL= 1.69D-05 DiagD=F ESCF= -20.266534 Diff=-2.01D-07 RMSDP= 9.28D-06. It= 13 PL= 2.73D-06 DiagD=F ESCF= -20.266535 Diff=-1.17D-07 RMSDP= 6.14D-07. Energy= -.074479593335 NIter= 14. Dipole moment= -.298025 -.561001 .312514 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 .000117632 -.000215337 .000164596 2 8 -.000333359 .000830302 .001183193 3 1 .000043632 -.000223211 -.000493213 4 7 -.005285046 .000053099 -.000567688 5 7 .003896496 .000009976 -.001865302 6 1 -.000587040 .001743280 .000763483 7 1 -.000043905 -.000950913 .000869766 8 1 .002385875 -.000775723 .001219042 9 1 -.000194286 -.000471472 -.001273876 ------------------------------------------------------------------- Cartesian Forces: Max .005285046 RMS .001549120 Internal Forces: Max .006458321 RMS .001638324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 6 out of a maximum of 39 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 5 6 Trust test= 7.47D-01 RLast= 1.75D-01 DXMaxT set to 1.00D+00 Eigenvalues --- .00119 .00278 .00591 .01660 .04231 Eigenvalues --- .05723 .07420 .09111 .11815 .15294 Eigenvalues --- .16310 .17308 .18839 .24069 .35203 Eigenvalues --- .35755 .36091 .40133 .57292 .57679 Eigenvalues --- .757131000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.44630357D-04. Quartic linear search produced a step of -.14098. Iteration 1 RMS(Cart)= .10857742 RMS(Int)= .00706118 Iteration 2 RMS(Cart)= .00653459 RMS(Int)= .00116779 Iteration 3 RMS(Cart)= .00108488 RMS(Int)= .00034510 Iteration 4 RMS(Cart)= .00017440 RMS(Int)= .00029439 Iteration 5 RMS(Cart)= .00002876 RMS(Int)= .00029275 Iteration 6 RMS(Cart)= .00000489 RMS(Int)= .00029271 TrRot= .000000 .000000 .000000 .000000 .000000 .000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81552 -.00008 .00064 -.00136 -.00072 1.81480 R2 1.81870 -.00013 .00044 -.00089 -.00045 1.81825 R3 4.92323 -.00077 -.01660 -.09191 -.10851 4.81472 R4 2.58865 -.00646 -.00393 .00717 .00324 2.59190 R5 1.91434 -.00134 -.00036 -.00078 -.00113 1.91321 R6 1.91022 -.00053 .00006 -.00358 -.00352 1.90670 R7 1.92240 -.00250 -.00138 .00064 -.00073 1.92167 R8 1.91287 -.00116 -.00073 -.00265 -.00338 1.90949 A1 1.80918 -.00043 -.00088 .00288 .00201 1.81119 A2 2.24990 -.00228 .00137 -.01109 -.00972 2.24018 A3 1.52687 -.00267 .00137 -.04105 -.03960 1.48727 A4 1.99796 .00162 -.00365 .03879 .03453 2.03249 A5 1.87747 -.00017 .00071 -.00811 -.00702 1.87045 A6 2.17311 .00084 -.00188 .01739 .01471 2.18782 A7 1.96754 .00081 .00326 -.01458 -.01120 1.95634 A8 1.87829 -.00082 .00111 -.00673 -.00625 1.87204 A9 1.88001 -.00210 -.00197 -.00356 -.00559 1.87443 A10 1.95927 .00055 .00197 -.00907 -.00715 1.95212 A11 1.87081 .00042 .00224 -.01231 -.01017 1.86064 D1 3.06227 .00028 -.00294 .04380 .04086 3.10314 D2 .57720 .00018 -.00228 .08262 .08053 .65773 D3 2.46529 -.00108 -.00127 .05860 .05663 2.52193 D4 -1.44827 .00093 -.00679 .12635 .12008 -1.32820 D5 -.33100 .00037 -.00509 .17101 .16585 -.16515 D6 -2.33642 -.00044 -.00177 .14444 .14263 -2.19379 D7 1.87886 .00020 -.00563 .16656 .16114 2.04000 D8 3.89666 .00086 -.00773 .19357 .18571 4.08238 D9 1.89124 .00005 -.00440 .16699 .16250 2.05374 D10 -.17666 .00069 -.00826 .18912 .18100 .00434 Item Value Threshold Converged? Maximum Force .006458 .000450 NO RMS Force .001638 .000300 NO Maximum Displacement .322234 .001800 NO RMS Displacement .108668 .001200 NO Predicted change in Energy=-2.610294D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 -.781575 -.321963 -2.750273 2 8 -.741434 .036897 -1.860393 3 1 .026838 -.394528 -1.473851 4 7 1.029052 -.058611 .844386 5 7 -.271756 .051890 1.264980 6 1 1.418691 -.879645 1.290579 7 1 1.588482 .731109 1.129734 8 1 -.856682 .100750 .434578 9 1 -.429151 .906997 1.779808 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H .000000 2 O .960353 .000000 3 H 1.512630 .962177 .000000 4 N 4.033522 3.234126 2.547841 .000000 5 N 4.064719 3.160503 2.790993 1.371572 .000000 6 H 4.634724 3.928717 3.132837 1.012425 1.930291 7 H 4.666967 3.853738 3.237969 1.008981 1.984972 8 H 3.213659 2.298751 2.160558 1.936319 1.016903 9 H 4.707035 3.755750 3.533863 1.983373 1.010460 6 7 8 9 6 H .000000 7 H 1.627645 .000000 8 H 2.621304 2.619049 .000000 9 H 2.616477 2.127058 1.625564 .000000 Stoichiometry H6N2O Framework group C1[X(H6N2O)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 2.868205 -.315938 -.194598 2 8 2.015356 .034612 .073807 3 1 1.387387 -.620073 -.246857 4 7 -1.145129 -.650245 .030532 5 7 -1.065034 .708144 -.141441 6 1 -1.679562 -1.018842 -.746335 7 1 -1.636900 -.897308 .876206 8 1 -.080179 .960209 -.116602 9 1 -1.510659 1.209759 .614091 ---------------------------------------------------------- Rotational constants (GHZ): 25.4285887 4.2308115 3.7417463 Isotopes: H-1,O-16,H-1,N-14,N-14,H-1,H-1,H-1,H-1 Standard basis: VSTO-3G (5D, 7F) There are 18 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 18 basis functions 54 primitive gaussians 11 alpha electrons 11 beta electrons nuclear repulsion energy 52.2826840987 Hartrees. Initial guess read from the read-write file: RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated. Closed-shell calculation: 11 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 9.22D-01 DiagD=T ESCF= 97.906766 Diff= 5.45D+00 RMSDP= 3.69D-01. It= 2 PL= 6.88D-02 DiagD=T ESCF= -13.422240 Diff=-1.11D+01 RMSDP= 1.41D-02. It= 3 PL= 2.06D-02 DiagD=F ESCF= -19.586913 Diff=-6.16D-01 RMSDP= 7.27D-03. It= 4 PL= 5.48D-03 DiagD=F ESCF= -20.590781 Diff=-1.00D-01 RMSDP= 1.42D-03. It= 5 PL= 3.03D-03 DiagD=F ESCF= -20.336356 Diff= 2.54D-02 RMSDP= 7.52D-04. 3-point extrapolation. It= 6 PL= 1.70D-03 DiagD=F ESCF= -20.347596 Diff=-1.12D-03 RMSDP= 9.39D-04. It= 7 PL= 1.10D-02 DiagD=F ESCF= -20.425428 Diff=-7.78D-03 RMSDP= 2.08D-03. It= 8 PL= 4.76D-03 DiagD=F ESCF= -20.315002 Diff= 1.10D-02 RMSDP= 1.14D-03. It= 9 PL= 2.71D-03 DiagD=F ESCF= -20.340889 Diff=-2.59D-03 RMSDP= 1.46D-03. It= 10 PL= 1.72D-04 DiagD=F ESCF= -20.367814 Diff=-2.69D-03 RMSDP= 4.05D-05. It= 11 PL= 8.56D-05 DiagD=F ESCF= -20.352448 Diff= 1.54D-03 RMSDP= 2.03D-05. It= 12 PL= 4.45D-05 DiagD=F ESCF= -20.352457 Diff=-8.22D-07 RMSDP= 2.28D-05. It= 13 PL= 5.94D-06 DiagD=F ESCF= -20.352463 Diff=-6.62D-07 RMSDP= 9.97D-07. It= 14 PL= 3.20D-06 DiagD=F ESCF= -20.352460 Diff= 3.52D-07 RMSDP= 5.25D-07. Energy= -.074795367227 NIter= 15. Dipole moment= -.192511 -.515151 .210653 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 .000129398 -.000345221 -.000088227 2 8 -.000817984 .000849632 .000995759 3 1 .000899767 -.000574528 -.002261006 4 7 -.004239796 -.000363767 -.000522682 5 7 .001988577 -.000302098 -.001174899 6 1 -.000003424 .000593508 .000850495 7 1 .000880957 .000217678 .000790479 8 1 .001152786 -.000337136 .001459917 9 1 .000009720 .000261932 -.000049836 ------------------------------------------------------------------- Cartesian Forces: Max .004239796 RMS .001198063 Internal Forces: Max .002946764 RMS .000880407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 7 out of a maximum of 39 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 5 6 7 Trust test= 1.21D+00 RLast= 4.57D-01 DXMaxT set to 1.00D+00 Eigenvalues --- .00124 .00239 .00789 .01622 .04235 Eigenvalues --- .05002 .07908 .09237 .11575 .15635 Eigenvalues --- .16456 .17704 .19034 .23426 .35220 Eigenvalues --- .35755 .36375 .40106 .57372 .57702 Eigenvalues --- .811051000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.93057961D-04. Quartic linear search produced a step of -.07132. Iteration 1 RMS(Cart)= .05905289 RMS(Int)= .00208268 Iteration 2 RMS(Cart)= .00200312 RMS(Int)= .00022050 Iteration 3 RMS(Cart)= .00018398 RMS(Int)= .00011778 Iteration 4 RMS(Cart)= .00001607 RMS(Int)= .00011657 Iteration 5 RMS(Cart)= .00000151 RMS(Int)= .00011655 TrRot= .000000 .000000 .000000 .000000 .000000 .000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81480 .00021 .00005 -.00177 -.00172 1.81309 R2 1.81825 .00041 .00003 -.00115 -.00112 1.81713 R3 4.81472 .00116 .00774 .14167 .14941 4.96413 R4 2.59190 -.00295 -.00023 .00565 .00542 2.59732 R5 1.91321 -.00011 .00008 .00002 .00010 1.91330 R6 1.90670 .00088 .00025 .00075 .00100 1.90769 R7 1.92167 -.00187 .00005 -.00113 -.00108 1.92059 R8 1.90949 .00019 .00024 .00179 .00203 1.91152 A1 1.81119 -.00051 -.00014 .00060 .00046 1.81164 A2 2.24018 -.00152 .00069 -.01565 -.01496 2.22522 A3 1.48727 .00152 .00282 -.01717 -.01426 1.47301 A4 2.03249 .00042 -.00246 .03228 .02962 2.06211 A5 1.87045 -.00076 .00050 -.01014 -.00958 1.86087 A6 2.18782 -.00028 -.00105 .01071 .00941 2.19724 A7 1.95634 -.00035 .00080 -.01305 -.01224 1.94410 A8 1.87204 -.00039 .00045 -.01325 -.01321 1.85883 A9 1.87443 -.00017 .00040 .00128 .00168 1.87610 A10 1.95212 -.00010 .00051 -.00378 -.00327 1.94885 A11 1.86064 .00012 .00073 -.00723 -.00650 1.85413 D1 3.10314 .00027 -.00291 .04304 .04013 3.14326 D2 .65773 .00010 -.00574 -.01408 -.01977 .63796 D3 2.52193 .00003 -.00404 -.03189 -.03618 2.48575 D4 -1.32820 -.00052 -.00856 .01248 .00411 -1.32408 D5 -.16515 .00030 -.01183 .10969 .09783 -.06733 D6 -2.19379 -.00055 -.01017 .08165 .07154 -2.12225 D7 2.04000 .00059 -.01149 .11130 .09978 2.13978 D8 4.08238 .00032 -.01325 .11975 .10647 4.18885 D9 2.05374 -.00054 -.01159 .09171 .08018 2.13392 D10 .00434 .00061 -.01291 .12136 .10842 .11277 Item Value Threshold Converged? Maximum Force .002947 .000450 NO RMS Force .000880 .000300 NO Maximum Displacement .155773 .001800 NO RMS Displacement .058992 .001200 NO Predicted change in Energy=-1.367950D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 -.841615 -.322986 -2.779472 2 8 -.769283 .041761 -1.895017 3 1 .004858 -.395776 -1.529080 4 7 1.039825 -.077104 .864228 5 7 -.268952 .039899 1.267340 6 1 1.415943 -.891172 1.334268 7 1 1.591234 .711120 1.170427 8 1 -.849630 .004359 .433985 9 1 -.447981 .937165 1.698694 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H .000000 2 O .959444 .000000 3 H 1.511719 .961583 .000000 4 N 4.108141 3.301581 2.626906 .000000 5 N 4.103208 3.201693 2.843370 1.374441 .000000 6 H 4.726760 4.009221 3.230378 1.012476 1.926200 7 H 4.752876 3.926452 3.321016 1.009508 1.979955 8 H 3.230096 2.330687 2.178045 1.939533 1.016332 9 H 4.668715 3.717491 3.521409 1.984602 1.011535 6 7 8 9 6 H .000000 7 H 1.620158 .000000 8 H 2.597173 2.645690 .000000 9 H 2.636254 2.118622 1.622017 .000000 Stoichiometry H6N2O Framework group C1[X(H6N2O)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 2.903257 -.306208 -.207024 2 8 2.048470 .024108 .077165 3 1 1.428895 -.638354 -.242073 4 7 -1.183901 -.646686 .029708 5 7 -1.070839 .712713 -.138638 6 1 -1.743320 -.988503 -.741862 7 1 -1.690470 -.872324 .873261 8 1 -.080276 .931537 -.200534 9 1 -1.422662 1.218802 .663421 ---------------------------------------------------------- Rotational constants (GHZ): 25.4625841 4.0894111 3.6354582 Isotopes: H-1,O-16,H-1,N-14,N-14,H-1,H-1,H-1,H-1 Standard basis: VSTO-3G (5D, 7F) There are 18 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 18 basis functions 54 primitive gaussians 11 alpha electrons 11 beta electrons nuclear repulsion energy 51.9816606543 Hartrees. Initial guess read from the read-write file: RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated. Closed-shell calculation: 11 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 9.11D-01 DiagD=T ESCF= 93.925340 Diff= 5.06D+00 RMSDP= 3.69D-01. It= 2 PL= 6.86D-02 DiagD=T ESCF= -14.398517 Diff=-1.08D+01 RMSDP= 1.29D-02. It= 3 PL= 2.06D-02 DiagD=F ESCF= -19.889437 Diff=-5.49D-01 RMSDP= 5.77D-03. It= 4 PL= 5.13D-03 DiagD=F ESCF= -20.570882 Diff=-6.81D-02 RMSDP= 1.11D-03. It= 5 PL= 2.81D-03 DiagD=F ESCF= -20.398939 Diff= 1.72D-02 RMSDP= 5.90D-04. 3-point extrapolation. It= 6 PL= 1.57D-03 DiagD=F ESCF= -20.405705 Diff=-6.77D-04 RMSDP= 7.37D-04. It= 7 PL= 9.94D-03 DiagD=F ESCF= -20.451966 Diff=-4.63D-03 RMSDP= 1.61D-03. It= 8 PL= 4.34D-03 DiagD=F ESCF= -20.386254 Diff= 6.57D-03 RMSDP= 8.94D-04. It= 9 PL= 2.45D-03 DiagD=F ESCF= -20.401683 Diff=-1.54D-03 RMSDP= 1.14D-03. It= 10 PL= 1.22D-04 DiagD=F ESCF= -20.417778 Diff=-1.61D-03 RMSDP= 2.68D-05. It= 11 PL= 5.46D-05 DiagD=F ESCF= -20.408663 Diff= 9.12D-04 RMSDP= 1.30D-05. It= 12 PL= 2.97D-05 DiagD=F ESCF= -20.408666 Diff=-3.39D-07 RMSDP= 1.37D-05. It= 13 PL= 2.96D-06 DiagD=F ESCF= -20.408668 Diff=-2.44D-07 RMSDP= 6.43D-07. It= 14 PL= 1.50D-06 DiagD=F ESCF= -20.408667 Diff= 1.24D-07 RMSDP= 2.87D-07. Energy= -.075001929747 NIter= 15. Dipole moment= -.132865 -.501498 .176947 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 .000093505 -.000651987 -.000878383 2 8 -.001044105 .001216763 .002098495 3 1 .001360618 -.000546724 -.001415808 4 7 -.005797736 .000486020 .000867661 5 7 .001861121 .000453429 -.001156784 6 1 .000396677 -.000678512 .000192787 7 1 .000971542 .000706433 .000072852 8 1 .001540919 -.000581089 .000626671 9 1 .000617459 -.000404333 -.000407492 ------------------------------------------------------------------- Cartesian Forces: Max .005797736 RMS .001463931 Internal Forces: Max .004147748 RMS .001044007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 8 out of a maximum of 39 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 7 8 Trust test= 1.51D+00 RLast= 2.86D-01 DXMaxT set to 1.00D+00 Eigenvalues --- .00071 .00195 .00976 .01613 .04284 Eigenvalues --- .05180 .08094 .09134 .11515 .16010 Eigenvalues --- .16368 .18683 .19291 .23866 .35439 Eigenvalues --- .35753 .36092 .40690 .57596 .57876 Eigenvalues --- .780661000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.45173026D-04. Quartic linear search produced a step of .71722. Iteration 1 RMS(Cart)= .11400539 RMS(Int)= .00969161 Iteration 2 RMS(Cart)= .00944645 RMS(Int)= .00182362 Iteration 3 RMS(Cart)= .00185468 RMS(Int)= .00053111 Iteration 4 RMS(Cart)= .00032995 RMS(Int)= .00040361 Iteration 5 RMS(Cart)= .00006657 RMS(Int)= .00039823 Iteration 6 RMS(Cart)= .00001254 RMS(Int)= .00039801 Iteration 7 RMS(Cart)= .00000242 RMS(Int)= .00039801 TrRot= .000000 .000000 .000000 .000000 .000000 .000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81309 .00105 -.00123 .00082 -.00041 1.81267 R2 1.81713 .00056 -.00080 .00016 -.00065 1.81648 R3 4.96413 .00001 .10716 .06854 .17570 5.13983 R4 2.59732 -.00415 .00389 .00128 .00516 2.60248 R5 1.91330 .00078 .00007 .00345 .00352 1.91683 R6 1.90769 .00110 .00071 .00297 .00368 1.91138 R7 1.92059 -.00137 -.00077 -.00230 -.00308 1.91751 R8 1.91152 -.00064 .00146 -.00120 .00026 1.91178 A1 1.81164 -.00054 .00033 -.00286 -.00254 1.80911 A2 2.22522 -.00208 -.01073 -.02191 -.03264 2.19258 A3 1.47301 -.00025 -.01023 -.01959 -.02956 1.44345 A4 2.06211 .00015 .02124 .02594 .04645 2.10856 A5 1.86087 .00031 -.00687 .00124 -.00518 1.85569 A6 2.19724 -.00027 .00675 .00328 .00896 2.20619 A7 1.94410 .00031 -.00878 -.00790 -.01662 1.92748 A8 1.85883 -.00009 -.00947 -.01029 -.02088 1.83795 A9 1.87610 -.00143 .00120 -.00444 -.00330 1.87280 A10 1.94885 -.00065 -.00234 -.01037 -.01276 1.93609 A11 1.85413 .00085 -.00467 -.00303 -.00781 1.84632 D1 3.14326 .00021 .02878 .04975 .07853 3.22179 D2 .63796 -.00027 -.01418 -.11397 -.12783 .51013 D3 2.48575 -.00004 -.02595 -.12162 -.14847 2.33727 D4 -1.32408 -.00042 .00295 -.09019 -.08665 -1.41073 D5 -.06733 .00024 .07016 .14117 .21120 .14387 D6 -2.12225 .00014 .05131 .11961 .17104 -1.95121 D7 2.13978 -.00010 .07156 .13529 .20697 2.34674 D8 4.18885 .00042 .07636 .15314 .22930 4.41815 D9 2.13392 .00032 .05751 .13158 .18915 2.32307 D10 .11277 .00008 .07776 .14726 .22507 .33784 Item Value Threshold Converged? Maximum Force .004148 .000450 NO RMS Force .001044 .000300 NO Maximum Displacement .361668 .001800 NO RMS Displacement .112660 .001200 NO Predicted change in Energy=-1.684457D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 -.920906 -.294337 -2.773768 2 8 -.811350 .056772 -1.887859 3 1 .007333 -.345093 -1.584143 4 7 1.068287 -.090324 .907286 5 7 -.254338 .047385 1.265488 6 1 1.416670 -.900171 1.408948 7 1 1.610654 .690831 1.251786 8 1 -.812754 -.162649 .444708 9 1 -.466051 1.007448 1.504105 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H .000000 2 O .959226 .000000 3 H 1.509773 .961240 .000000 4 N 4.189113 3.371574 2.719880 .000000 5 N 4.108124 3.202179 2.888409 1.377174 .000000 6 H 4.829742 4.092523 3.354539 1.014341 1.926320 7 H 4.856381 4.015657 3.418518 1.011457 1.972918 8 H 3.222984 2.342864 2.195920 1.938433 1.014704 9 H 4.494634 3.539553 3.404517 1.978759 1.011672 6 7 8 9 6 H .000000 7 H 1.610471 .000000 8 H 2.538509 2.693086 .000000 9 H 2.681921 2.115801 1.616061 .000000 Stoichiometry H6N2O Framework group C1[X(H6N2O)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 2.926542 -.314138 -.205468 2 8 2.066476 .005706 .074000 3 1 1.466448 -.697874 -.188533 4 7 -1.243980 -.631699 .028144 5 7 -1.047901 .722449 -.128196 6 1 -1.834156 -.925186 -.742858 7 1 -1.784125 -.816258 .863146 8 1 -.070525 .860735 -.363224 9 1 -1.192831 1.211819 .745299 ---------------------------------------------------------- Rotational constants (GHZ): 25.7645759 3.9935192 3.5718353 Isotopes: H-1,O-16,H-1,N-14,N-14,H-1,H-1,H-1,H-1 Standard basis: VSTO-3G (5D, 7F) There are 18 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 18 basis functions 54 primitive gaussians 11 alpha electrons 11 beta electrons nuclear repulsion energy 51.8011796762 Hartrees. Initial guess read from the read-write file: RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated. Closed-shell calculation: 11 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 9.24D-01 DiagD=T ESCF= 97.432746 Diff= 5.41D+00 RMSDP= 3.69D-01. It= 2 PL= 6.80D-02 DiagD=T ESCF= -13.552104 Diff=-1.11D+01 RMSDP= 1.41D-02. It= 3 PL= 2.01D-02 DiagD=F ESCF= -19.760715 Diff=-6.21D-01 RMSDP= 7.20D-03. It= 4 PL= 5.09D-03 DiagD=F ESCF= -20.749816 Diff=-9.89D-02 RMSDP= 1.35D-03. It= 5 PL= 2.66D-03 DiagD=F ESCF= -20.499798 Diff= 2.50D-02 RMSDP= 7.00D-04. 3-point extrapolation. It= 6 PL= 1.38D-03 DiagD=F ESCF= -20.509612 Diff=-9.81D-04 RMSDP= 8.09D-04. It= 7 PL= 1.14D-02 DiagD=F ESCF= -20.665057 Diff=-1.55D-02 RMSDP= 2.73D-03. It= 8 PL= 5.37D-03 DiagD=F ESCF= -20.453494 Diff= 2.12D-02 RMSDP= 1.46D-03. It= 9 PL= 2.82D-03 DiagD=F ESCF= -20.496107 Diff=-4.26D-03 RMSDP= 1.72D-03. It= 10 PL= 1.08D-04 DiagD=F ESCF= -20.534301 Diff=-3.82D-03 RMSDP= 3.37D-05. It= 11 PL= 6.75D-05 DiagD=F ESCF= -20.513509 Diff= 2.08D-03 RMSDP= 1.71D-05. It= 12 PL= 3.97D-05 DiagD=F ESCF= -20.513515 Diff=-5.99D-07 RMSDP= 1.96D-05. It= 13 PL= 3.38D-06 DiagD=F ESCF= -20.513520 Diff=-4.92D-07 RMSDP= 9.96D-07. It= 14 PL= 1.30D-06 DiagD=F ESCF= -20.513517 Diff= 2.72D-07 RMSDP= 4.37D-07. Energy= -.075387253543 NIter= 15. Dipole moment= -.014670 -.525573 .139859 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -.000262008 -.000545357 -.001262590 2 8 -.000779266 .000867697 .002478600 3 1 .001724926 -.000273952 -.000587905 4 7 -.003712071 .000875348 .002257233 5 7 .001732096 .000967312 -.000308677 6 1 -.000425479 -.001365789 -.001029155 7 1 .000108360 .000883153 -.000779899 8 1 .000757121 -.001219112 -.000487882 9 1 .000856321 -.000189299 -.000279727 ------------------------------------------------------------------- Cartesian Forces: Max .003712071 RMS .001279209 Internal Forces: Max .003537040 RMS .001065245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 9 out of a maximum of 39 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 8 9 Trust test= 2.29D+00 RLast= 5.86D-01 DXMaxT set to 1.00D+00 Maximum step size ( 1.000) exceeded in linear search. -- Step size scaled by .044 -- Skip Quadratic or steepest descent search. Quartic linear search produced a step of 1.70533. Steepest descent instead of Quadratic search. Iteration 1 RMS(Cart)= .19552712 RMS(Int)= .02922564 Iteration 2 RMS(Cart)= .02857381 RMS(Int)= .00880842 Iteration 3 RMS(Cart)= .00940830 RMS(Int)= .00348910 Iteration 4 RMS(Cart)= .00296302 RMS(Int)= .00179135 Iteration 5 RMS(Cart)= .00102383 RMS(Int)= .00151075 Iteration 6 RMS(Cart)= .00034217 RMS(Int)= .00147261 Iteration 7 RMS(Cart)= .00011104 RMS(Int)= .00146839 Iteration 8 RMS(Cart)= .00003910 RMS(Int)= .00146785 Iteration 9 RMS(Cart)= .00001251 RMS(Int)= .00146778 Iteration 10 RMS(Cart)= .00000437 RMS(Int)= .00146778 TrRot= .000000 .000000 .000000 .000000 .000000 .000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81267 .00140 -.00070 .00734 .00664 1.81931 R2 1.81648 .00064 -.00111 .00185 .00074 1.81722 R3 5.13983 -.00085 .29962 -.01694 .28269 5.42251 R4 2.60248 -.00354 .00881 .00998 .01879 2.62127 R5 1.91683 .00044 .00601 -.00646 -.00045 1.91637 R6 1.91138 .00047 .00628 -.01188 -.00560 1.90578 R7 1.91751 .00023 -.00525 .03098 .02574 1.94325 R8 1.91178 -.00042 .00044 .00396 .00441 1.91619 A1 1.80911 .00012 -.00433 .01273 .00840 1.81751 A2 2.19258 -.00260 -.05566 -.01126 -.06692 2.12566 A3 1.44345 -.00084 -.05042 -.01168 -.06138 1.38207 A4 2.10856 -.00041 .07921 -.01107 .06523 2.17379 A5 1.85569 .00051 -.00884 .00403 -.00287 1.85281 A6 2.20619 -.00045 .01528 -.00386 .00693 2.21312 A7 1.92748 .00028 -.02834 -.00043 -.02856 1.89892 A8 1.83795 .00085 -.03561 .01844 -.02073 1.81723 A9 1.87280 -.00154 -.00563 -.00295 -.00870 1.86410 A10 1.93609 -.00105 -.02176 -.00818 -.03006 1.90603 A11 1.84632 .00116 -.01332 .00652 -.00706 1.83926 D1 3.22179 .00016 .13391 -.00082 .13309 3.35488 D2 .51013 -.00043 -.21799 -.00333 -.21995 .29018 D3 2.33727 -.00033 -.25319 -.00587 -.26218 2.07509 D4 -1.41073 -.00010 -.14777 .00602 -.14001 -1.55074 D5 .14387 .00034 .36016 .00220 .36166 .50553 D6 -1.95121 .00098 .29169 .01679 .30864 -1.64257 D7 2.34674 -.00042 .35295 -.00632 .34738 2.69412 D8 4.41815 .00038 .39104 -.00045 .38974 4.80790 D9 2.32307 .00102 .32257 .01415 .33672 2.65980 D10 .33784 -.00038 .38383 -.00897 .37546 .71330 Item Value Threshold Converged? Maximum Force .003537 .000450 NO RMS Force .001065 .000300 NO Maximum Displacement .696955 .001800 NO RMS Displacement .190824 .001200 NO Predicted change in Energy=-1.059115D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 -1.044170 -.255157 -2.757302 2 8 -.864189 .083480 -1.874241 3 1 .020524 -.236823 -1.675691 4 7 1.117251 -.104485 .972618 5 7 -.231405 .079184 1.239986 6 1 1.405620 -.910296 1.516596 7 1 1.635508 .661752 1.374304 8 1 -.750660 -.414938 .502649 9 1 -.464364 1.059049 1.122500 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H .000000 2 O .962738 .000000 3 H 1.517825 .961630 .000000 4 N 4.313554 3.473621 2.869471 .000000 5 N 4.092760 3.177868 2.943552 1.387117 .000000 6 H 4.969597 4.199691 3.544398 1.014101 1.932728 7 H 5.009148 4.139557 3.566242 1.008495 1.960304 8 H 3.277036 2.431238 2.317674 1.950985 1.028323 9 H 4.137170 3.176800 3.121582 1.969208 1.014006 6 7 8 9 6 H .000000 7 H 1.595127 .000000 8 H 2.433723 2.759138 .000000 9 H 2.744171 2.151909 1.624444 .000000 Stoichiometry H6N2O Framework group C1[X(H6N2O)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 2.956064 -.313330 -.223284 2 8 2.083998 -.023698 .063909 3 1 1.520570 -.787817 -.089076 4 7 -1.340765 -.602748 .022171 5 7 -.997658 .736326 -.092942 6 1 -1.960677 -.803063 -.754994 7 1 -1.922528 -.720258 .837526 8 1 -.111215 .772472 -.612902 9 1 -.785241 1.106536 .826858 ---------------------------------------------------------- Rotational constants (GHZ): 26.6090736 3.8719959 3.4999055 Isotopes: H-1,O-16,H-1,N-14,N-14,H-1,H-1,H-1,H-1 Standard basis: VSTO-3G (5D, 7F) There are 18 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 18 basis functions 54 primitive gaussians 11 alpha electrons 11 beta electrons nuclear repulsion energy 51.4968942687 Hartrees. Initial guess read from the read-write file: RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated. Closed-shell calculation: 11 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 9.46D-01 DiagD=T ESCF= 105.276289 Diff= 6.19D+00 RMSDP= 3.69D-01. It= 2 PL= 6.53D-02 DiagD=T ESCF= -11.323856 Diff=-1.17D+01 RMSDP= 1.68D-02. It= 3 PL= 1.89D-02 DiagD=F ESCF= -19.308935 Diff=-7.99D-01 RMSDP= 1.01D-02. It= 4 PL= 4.21D-03 DiagD=F ESCF= -21.111584 Diff=-1.80D-01 RMSDP= 1.83D-03. It= 5 PL= 2.37D-03 DiagD=F ESCF= -20.639497 Diff= 4.72D-02 RMSDP= 9.21D-04. 3-point extrapolation. It= 6 PL= 1.24D-03 DiagD=F ESCF= -20.656594 Diff=-1.71D-03 RMSDP= 1.02D-03. It= 7 PL= 1.43D-02 DiagD=F ESCF= -21.223467 Diff=-5.67D-02 RMSDP= 4.93D-03. It= 8 PL= 6.79D-03 DiagD=F ESCF= -20.470332 Diff= 7.53D-02 RMSDP= 2.63D-03. It= 9 PL= 3.54D-03 DiagD=F ESCF= -20.609195 Diff=-1.39D-02 RMSDP= 2.95D-03. It= 10 PL= 1.31D-04 DiagD=F ESCF= -20.723204 Diff=-1.14D-02 RMSDP= 5.35D-05. It= 11 PL= 8.41D-05 DiagD=F ESCF= -20.663054 Diff= 6.02D-03 RMSDP= 2.98D-05. It= 12 PL= 4.79D-05 DiagD=F ESCF= -20.663072 Diff=-1.85D-06 RMSDP= 3.45D-05. It= 13 PL= 3.36D-06 DiagD=F ESCF= -20.663088 Diff=-1.59D-06 RMSDP= 1.64D-06. It= 14 PL= 1.66D-06 DiagD=F ESCF= -20.663079 Diff= 8.79D-07 RMSDP= 7.86D-07. Energy= -.075936895397 NIter= 15. Dipole moment= .151030 -.585565 .024776 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 .001184239 .000204714 .001600463 2 8 -.001278973 .000008606 .001593884 3 1 .000942384 -.000225704 -.000980067 4 7 -.011679487 -.000028514 .003333070 5 7 .003830799 -.003544234 -.009289135 6 1 -.001019209 -.003201467 -.001809394 7 1 .001251929 .004543361 -.000314002 8 1 .005756679 .003917279 .006559814 9 1 .001011639 -.001674041 -.000694633 ------------------------------------------------------------------- Cartesian Forces: Max .011679487 RMS .003867342 Internal Forces: Max .011137393 RMS .003208636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 10 out of a maximum of 39 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 10 Eigenvalues --- .00001 .00189 .01579 .01743 .04429 Eigenvalues --- .04942 .09190 .10682 .13025 .15986 Eigenvalues --- .17011 .19213 .20754 .26438 .35667 Eigenvalues --- .35749 .40335 .55270 .57573 .63719 Eigenvalues --- .896211000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.19497427D-03. Quartic linear search produced a step of .13948. Iteration 1 RMS(Cart)= .07579768 RMS(Int)= .00480519 Iteration 2 RMS(Cart)= .00553281 RMS(Int)= .00068316 Iteration 3 RMS(Cart)= .00065154 RMS(Int)= .00026394 Iteration 4 RMS(Cart)= .00010296 RMS(Int)= .00024611 Iteration 5 RMS(Cart)= .00001435 RMS(Int)= .00024585 Iteration 6 RMS(Cart)= .00000226 RMS(Int)= .00024584 TrRot= .000000 .000000 .000000 .000000 .000000 .000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81931 -.00176 .00093 -.00513 -.00421 1.81510 R2 1.81722 -.00050 .00010 -.00099 -.00089 1.81633 R3 5.42251 -.00237 .03943 -.00333 .03610 5.45861 R4 2.62127 -.01114 .00262 -.01549 -.01287 2.60840 R5 1.91637 .00128 -.00006 .00673 .00667 1.92304 R6 1.90578 .00397 -.00078 .01673 .01595 1.92173 R7 1.94325 -.00949 .00359 -.03565 -.03206 1.91119 R8 1.91619 -.00177 .00062 -.00336 -.00274 1.91345 A1 1.81751 -.00173 .00117 -.01786 -.01669 1.80082 A2 2.12566 -.00399 -.00933 -.02694 -.03627 2.08939 A3 1.38207 -.00315 -.00856 -.01804 -.02655 1.35552 A4 2.17379 -.00096 .00910 .01224 .02089 2.19468 A5 1.85281 .00121 -.00040 .00669 .00667 1.85948 A6 2.21312 -.00046 .00097 -.00323 -.00312 2.21000 A7 1.89892 .00061 -.00398 -.00750 -.01152 1.88740 A8 1.81723 .00197 -.00289 .00016 -.00316 1.81407 A9 1.86410 -.00183 -.00121 .00796 .00672 1.87082 A10 1.90603 -.00122 -.00419 -.00727 -.01149 1.89454 A11 1.83926 .00076 -.00099 -.00925 -.01030 1.82896 D1 3.35488 .00001 .01856 .03787 .05644 3.41132 D2 .29018 -.00067 -.03068 -.11931 -.14966 .14053 D3 2.07509 -.00123 -.03657 -.12370 -.16071 1.91439 D4 -1.55074 .00085 -.01953 -.09687 -.11629 -1.66704 D5 .50553 -.00010 .05045 .08584 .13610 .64163 D6 -1.64257 .00165 .04305 .07734 .12038 -1.52218 D7 2.69412 -.00147 .04845 .07728 .12598 2.82010 D8 4.80790 .00053 .05436 .09602 .15017 4.95806 D9 2.65980 .00228 .04697 .08752 .13445 2.79425 D10 .71330 -.00084 .05237 .08747 .14004 .85334 Item Value Threshold Converged? Maximum Force .011137 .000450 NO RMS Force .003209 .000300 NO Maximum Displacement .294669 .001800 NO RMS Displacement .074096 .001200 NO Predicted change in Energy=-5.220814D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 -1.065079 -.266510 -2.738830 2 8 -.891195 .061944 -1.853131 3 1 .029752 -.172574 -1.709312 4 7 1.119041 -.122532 .965534 5 7 -.227472 .079973 1.191681 6 1 1.385670 -.937067 1.514182 7 1 1.631222 .642315 1.397785 8 1 -.731468 -.486012 .521985 9 1 -.455242 1.035485 .945948 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H .000000 2 O .960511 .000000 3 H 1.505785 .961159 .000000 4 N 4.302723 3.466981 2.888573 .000000 5 N 4.033678 3.116366 2.923303 1.380307 .000000 6 H 4.954183 4.185802 3.579647 1.017631 1.934064 7 H 5.020716 4.155464 3.589262 1.016937 1.952806 8 H 3.285178 2.442733 2.378315 1.937327 1.011358 9 H 3.955336 2.995444 2.957200 1.954419 1.012554 6 7 8 9 6 H .000000 7 H 1.602589 .000000 8 H 2.381214 2.760879 .000000 9 H 2.757319 2.170730 1.603433 .000000 Stoichiometry H6N2O Framework group C1[X(H6N2O)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 2.928465 -.338730 -.222923 2 8 2.061575 -.029439 .051708 3 1 1.518324 -.820243 -.006046 4 7 -1.360517 -.584469 .017235 5 7 -.957557 .732486 -.074977 6 1 -1.977362 -.754779 -.774010 7 1 -1.969952 -.673173 .826483 8 1 -.137843 .753497 -.666984 9 1 -.627715 1.032820 .834017 ---------------------------------------------------------- Rotational constants (GHZ): 27.5028935 3.9306651 3.5647882 Isotopes: H-1,O-16,H-1,N-14,N-14,H-1,H-1,H-1,H-1 Standard basis: VSTO-3G (5D, 7F) There are 18 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 18 basis functions 54 primitive gaussians 11 alpha electrons 11 beta electrons nuclear repulsion energy 51.7795485239 Hartrees. Initial guess read from the read-write file: RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated. Closed-shell calculation: 11 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 9.63D-01 DiagD=T ESCF= 92.144185 Diff= 4.88D+00 RMSDP= 3.69D-01. It= 2 PL= 6.72D-02 DiagD=T ESCF= -14.582909 Diff=-1.07D+01 RMSDP= 1.33D-02. It= 3 PL= 2.02D-02 DiagD=F ESCF= -20.258432 Diff=-5.68D-01 RMSDP= 6.27D-03. It= 4 PL= 3.66D-03 DiagD=F ESCF= -21.047441 Diff=-7.89D-02 RMSDP= 1.20D-03. It= 5 PL= 2.02D-03 DiagD=F ESCF= -20.853647 Diff= 1.94D-02 RMSDP= 6.25D-04. 3-point extrapolation. It= 6 PL= 1.11D-03 DiagD=F ESCF= -20.861674 Diff=-8.03D-04 RMSDP= 7.39D-04. It= 7 PL= 8.58D-03 DiagD=F ESCF= -20.957152 Diff=-9.55D-03 RMSDP= 2.17D-03. It= 8 PL= 3.84D-03 DiagD=F ESCF= -20.825641 Diff= 1.32D-02 RMSDP= 1.17D-03. It= 9 PL= 2.12D-03 DiagD=F ESCF= -20.853375 Diff=-2.77D-03 RMSDP= 1.40D-03. It= 10 PL= 7.86D-05 DiagD=F ESCF= -20.878973 Diff=-2.56D-03 RMSDP= 3.16D-05. It= 11 PL= 4.05D-05 DiagD=F ESCF= -20.864921 Diff= 1.41D-03 RMSDP= 1.58D-05. It= 12 PL= 2.29D-05 DiagD=F ESCF= -20.864926 Diff=-5.10D-07 RMSDP= 1.70D-05. It= 13 PL= 2.13D-06 DiagD=F ESCF= -20.864930 Diff=-3.85D-07 RMSDP= 9.09D-07. It= 14 PL= 1.44D-06 DiagD=F ESCF= -20.864928 Diff= 1.96D-07 RMSDP= 4.91D-07. Energy= -.076678688538 NIter= 15. Dipole moment= .188188 -.627143 .013635 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -.001165814 .000134384 -.000510257 2 8 .000456917 -.000470219 .001900732 3 1 .001623548 .000354382 .001063195 4 7 .000634342 .001093361 .005491158 5 7 .001949325 .002461117 -.000745316 6 1 -.001669913 -.001031523 -.002985356 7 1 -.001202924 .000003169 -.002572278 8 1 -.000941327 -.003724978 -.001786121 9 1 .000315846 .001180308 .000144245 ------------------------------------------------------------------- Cartesian Forces: Max .005491158 RMS .001846210 Internal Forces: Max .004469643 RMS .001766766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 11 out of a maximum of 39 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 10 11 Trust test= 1.42D+00 RLast= 4.24D-01 DXMaxT set to 1.00D+00 Eigenvalues --- .00002 .00190 .01475 .01700 .04391 Eigenvalues --- .04988 .08958 .10480 .11046 .14844 Eigenvalues --- .16842 .18922 .19378 .21697 .35684 Eigenvalues --- .35806 .40291 .54296 .57500 .59445 Eigenvalues --- 1.178491000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.44555433D-04. Quartic linear search produced a step of .37245. Iteration 1 RMS(Cart)= .08707496 RMS(Int)= .00567096 Iteration 2 RMS(Cart)= .00671099 RMS(Int)= .00083766 Iteration 3 RMS(Cart)= .00084930 RMS(Int)= .00033457 Iteration 4 RMS(Cart)= .00012248 RMS(Int)= .00031451 Iteration 5 RMS(Cart)= .00001773 RMS(Int)= .00031416 Iteration 6 RMS(Cart)= .00000240 RMS(Int)= .00031415 TrRot= .000000 .000000 .000000 .000000 .000000 .000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81510 .00064 -.00157 -.00062 -.00219 1.81292 R2 1.81633 .00039 -.00033 .00044 .00011 1.81644 R3 5.45861 -.00262 .01344 .05498 .06842 5.52703 R4 2.60840 -.00169 -.00479 -.00147 -.00626 2.60214 R5 1.92304 -.00122 .00248 -.00056 .00192 1.92497 R6 1.92173 -.00170 .00594 -.00016 .00578 1.92752 R7 1.91119 .00374 -.01194 .00171 -.01023 1.90096 R8 1.91345 .00101 -.00102 .00350 .00248 1.91593 A1 1.80082 .00202 -.00622 .00503 -.00119 1.79963 A2 2.08939 -.00447 -.01351 -.03397 -.04748 2.04191 A3 1.35552 -.00363 -.00989 -.02942 -.03910 1.31643 A4 2.19468 -.00081 .00778 .02840 .03548 2.23016 A5 1.85948 .00106 .00248 -.00311 .00001 1.85949 A6 2.21000 -.00041 -.00116 .00199 -.00005 2.20995 A7 1.88740 .00128 -.00429 -.00209 -.00640 1.88100 A8 1.81407 .00175 -.00118 -.01419 -.01591 1.79816 A9 1.87082 -.00150 .00250 -.00215 .00035 1.87117 A10 1.89454 -.00034 -.00428 -.00131 -.00559 1.88896 A11 1.82896 .00130 -.00384 .00299 -.00085 1.82811 D1 3.41132 .00003 .02102 .05233 .07334 3.48466 D2 .14053 -.00014 -.05574 -.07024 -.12545 .01508 D3 1.91439 -.00129 -.05986 -.09651 -.15702 1.75737 D4 -1.66704 .00083 -.04331 -.04659 -.08977 -1.75680 D5 .64163 .00055 .05069 .11239 .16297 .80461 D6 -1.52218 .00223 .04484 .08870 .13347 -1.38871 D7 2.82010 -.00083 .04692 .10730 .15440 2.97450 D8 4.95806 -.00005 .05593 .11061 .16643 5.12450 D9 2.79425 .00163 .05008 .08693 .13693 2.93118 D10 .85334 -.00143 .05216 .10552 .15786 1.01120 Item Value Threshold Converged? Maximum Force .004470 .000450 NO RMS Force .001767 .000300 NO Maximum Displacement .334194 .001800 NO RMS Displacement .085109 .001200 NO Predicted change in Energy=-1.978507D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 -1.098051 -.265703 -2.702053 2 8 -.902121 .069431 -1.824753 3 1 .041714 -.089618 -1.736345 4 7 1.133436 -.125715 .976804 5 7 -.214384 .097866 1.148587 6 1 1.367268 -.938465 1.544612 7 1 1.636159 .631028 1.440490 8 1 -.701972 -.556335 .560195 9 1 -.436695 1.008263 .761700 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H .000000 2 O .959354 .000000 3 H 1.504215 .961217 .000000 4 N 4.305011 3.468472 2.924780 .000000 5 N 3.967428 3.051974 2.902339 1.376996 .000000 6 H 4.956266 4.185522 3.638998 1.018649 1.931952 7 H 5.043877 4.173735 3.626825 1.019997 1.947813 8 H 3.299032 2.473786 2.458656 1.930730 1.005945 9 H 3.749396 2.790657 2.770279 1.948715 1.013867 6 7 8 9 6 H .000000 7 H 1.595760 .000000 8 H 2.323112 2.766153 .000000 9 H 2.767125 2.213546 1.599669 .000000 Stoichiometry H6N2O Framework group C1[X(H6N2O)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 2.904010 -.340427 -.248414 2 8 2.040889 -.039446 .042775 3 1 1.522950 -.848942 .062630 4 7 -1.387461 -.564398 .008950 5 7 -.911974 .726638 -.048114 6 1 -2.011103 -.679264 -.788246 7 1 -2.019870 -.628307 .806677 8 1 -.174534 .742256 -.732121 9 1 -.452519 .934571 .831427 ---------------------------------------------------------- Rotational constants (GHZ): 28.6365849 3.9753757 3.6225947 Isotopes: H-1,O-16,H-1,N-14,N-14,H-1,H-1,H-1,H-1 Standard basis: VSTO-3G (5D, 7F) There are 18 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 18 basis functions 54 primitive gaussians 11 alpha electrons 11 beta electrons nuclear repulsion energy 51.9991473892 Hartrees. Initial guess read from the read-write file: RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated. Closed-shell calculation: 11 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 9.65D-01 DiagD=T ESCF= 93.016197 Diff= 4.97D+00 RMSDP= 3.69D-01. It= 2 PL= 6.76D-02 DiagD=T ESCF= -14.557353 Diff=-1.08D+01 RMSDP= 1.35D-02. It= 3 PL= 2.03D-02 DiagD=F ESCF= -20.337492 Diff=-5.78D-01 RMSDP= 6.34D-03. It= 4 PL= 2.97D-03 DiagD=F ESCF= -21.144322 Diff=-8.07D-02 RMSDP= 1.19D-03. It= 5 PL= 1.71D-03 DiagD=F ESCF= -20.948165 Diff= 1.96D-02 RMSDP= 6.15D-04. 3-point extrapolation. It= 6 PL= 9.57D-04 DiagD=F ESCF= -20.955952 Diff=-7.79D-04 RMSDP= 7.14D-04. It= 7 PL= 8.35D-03 DiagD=F ESCF= -21.070606 Diff=-1.15D-02 RMSDP= 2.36D-03. It= 8 PL= 3.69D-03 DiagD=F ESCF= -20.914344 Diff= 1.56D-02 RMSDP= 1.25D-03. It= 9 PL= 2.07D-03 DiagD=F ESCF= -20.946188 Diff=-3.18D-03 RMSDP= 1.47D-03. It= 10 PL= 1.39D-04 DiagD=F ESCF= -20.974440 Diff=-2.83D-03 RMSDP= 3.75D-05. It= 11 PL= 7.31D-05 DiagD=F ESCF= -20.958987 Diff= 1.55D-03 RMSDP= 1.94D-05. It= 12 PL= 4.14D-05 DiagD=F ESCF= -20.958995 Diff=-7.55D-07 RMSDP= 2.19D-05. It= 13 PL= 6.19D-06 DiagD=F ESCF= -20.959001 Diff=-6.09D-07 RMSDP= 1.45D-06. It= 14 PL= 3.85D-06 DiagD=F ESCF= -20.958997 Diff= 3.18D-07 RMSDP= 8.41D-07. Energy= -.077024395871 NIter= 15. Dipole moment= .228036 -.645653 -.040428 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -.001636118 -.000248216 -.001378355 2 8 .001038083 -.000154983 .002755231 3 1 .001574110 .000426673 .001262111 4 7 .006298586 .000915810 .008153397 5 7 -.000436469 .005848396 .000963782 6 1 -.001448328 -.001678508 -.003916106 7 1 -.002239344 .000131777 -.004265374 8 1 -.003705263 -.006311114 -.003712573 9 1 .000554743 .001070165 .000137887 ------------------------------------------------------------------- Cartesian Forces: Max .008153397 RMS .003175057 Internal Forces: Max .008071841 RMS .002488618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 12 out of a maximum of 39 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 11 12 Trust test= 1.75D+00 RLast= 4.51D-01 DXMaxT set to 1.00D+00 Eigenvalues --- .00020 .00158 .00529 .01704 .03478 Eigenvalues --- .04380 .05542 .09486 .10615 .13932 Eigenvalues --- .16690 .17592 .19360 .21769 .35733 Eigenvalues --- .36082 .40328 .50439 .57350 .58225 Eigenvalues --- 1.295501000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.54799770D-03. Quartic linear search produced a step of .55613. Iteration 1 RMS(Cart)= .28314198 RMS(Int)= .01513888 Iteration 2 RMS(Cart)= .01834152 RMS(Int)= .00246691 Iteration 3 RMS(Cart)= .00499203 RMS(Int)= .00165046 Iteration 4 RMS(Cart)= .00085111 RMS(Int)= .00151672 Iteration 5 RMS(Cart)= .00022170 RMS(Int)= .00151573 Iteration 6 RMS(Cart)= .00004423 RMS(Int)= .00151567 Iteration 7 RMS(Cart)= .00001031 RMS(Int)= .00151554 Iteration 8 RMS(Cart)= .00000232 RMS(Int)= .00151553 TrRot= .000000 .000000 .000000 .000000 .000000 .000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81292 .00168 -.00122 -.01660 -.01781 1.79510 R2 1.81644 .00039 .00006 .00206 .00212 1.81856 R3 5.52703 -.00281 .03805 -.49390 -.45585 5.07118 R4 2.60214 .00328 -.00348 -.08112 -.08460 2.51754 R5 1.92497 -.00118 .00107 .00133 .00240 1.92737 R6 1.92752 -.00294 .00322 .03153 .03474 1.96226 R7 1.90096 .00807 -.00569 -.06997 -.07566 1.82531 R8 1.91593 .00079 .00138 .01104 .01242 1.92835 A1 1.79963 .00244 -.00066 -.00820 -.00886 1.79077 A2 2.04191 -.00482 -.02641 -.18076 -.20717 1.83474 A3 1.31643 -.00409 -.02174 -.14358 -.16659 1.14984 A4 2.23016 -.00117 .01973 .00762 .02644 2.25659 A5 1.85949 .00177 .00000 .05601 .05628 1.91577 A6 2.20995 -.00103 -.00003 -.04608 -.04616 2.16379 A7 1.88100 .00097 -.00356 .05196 .04374 1.92473 A8 1.79816 .00262 -.00885 .05270 .04054 1.83870 A9 1.87117 -.00008 .00019 .02878 .02861 1.89977 A10 1.88896 -.00080 -.00311 .01966 .01619 1.90515 A11 1.82811 .00099 -.00047 .02512 .02377 1.85188 D1 3.48466 .00000 .04079 .07488 .11567 3.60033 D2 .01508 -.00038 -.06977 -.04617 -.11202 -.09694 D3 1.75737 -.00100 -.08732 -.08239 -.17089 1.58648 D4 -1.75680 .00118 -.04992 -.01512 -.06778 -1.82459 D5 .80461 .00056 .09063 -.05985 .03123 .83584 D6 -1.38871 .00271 .07423 -.03616 .03941 -1.34930 D7 2.97450 -.00148 .08587 -.14367 -.05884 2.91566 D8 5.12450 -.00016 .09256 -.11204 -.01954 5.10495 D9 2.93118 .00199 .07615 -.08835 -.01136 2.91982 D10 1.01120 -.00220 .08779 -.19586 -.10961 .90159 Item Value Threshold Converged? Maximum Force .008072 .000450 NO RMS Force .002489 .000300 NO Maximum Displacement .786248 .001800 NO RMS Displacement .282919 .001200 NO Predicted change in Energy=-8.839342D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 -1.138787 -.296344 -2.291286 2 8 -.824573 .064943 -1.470857 3 1 .131082 .007483 -1.568429 4 7 1.082603 -.145679 .936088 5 7 -.231878 .058947 .864688 6 1 1.272881 -.970210 1.505451 7 1 1.543156 .642424 1.431087 8 1 -.611366 -.567024 .234504 9 1 -.405743 .988102 .480317 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H .000000 2 O .949928 .000000 3 H 1.492448 .962339 .000000 4 N 3.920870 3.078160 2.683553 .000000 5 N 3.302861 2.409584 2.460578 1.332227 .000000 6 H 4.548126 3.785402 3.421743 1.019918 1.932367 7 H 4.682966 3.789578 3.375530 1.038382 1.952434 8 H 2.594428 1.831146 2.032696 1.881298 .965910 9 H 3.141487 2.198800 2.333914 1.925710 1.020440 6 7 8 9 6 H .000000 7 H 1.636816 .000000 8 H 2.308301 2.745276 .000000 9 H 2.775548 2.195829 1.587804 .000000 Stoichiometry H6N2O Framework group C1[X(H6N2O)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 2.558406 -.333107 -.297002 2 8 1.707730 -.080304 .041823 3 1 1.282381 -.929604 .196303 4 7 -1.349216 -.439381 .006994 5 7 -.586008 .650282 -.063564 6 1 -1.958077 -.487501 -.809833 7 1 -1.988401 -.378858 .823092 8 1 .129822 .489750 -.691895 9 1 -.139405 .805441 .840742 ---------------------------------------------------------- Rotational constants (GHZ): 36.8350595 5.2739843 4.8555676 Isotopes: H-1,O-16,H-1,N-14,N-14,H-1,H-1,H-1,H-1 Standard basis: VSTO-3G (5D, 7F) There are 18 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 18 basis functions 54 primitive gaussians 11 alpha electrons 11 beta electrons nuclear repulsion energy 55.9538971261 Hartrees. Initial guess read from the read-write file: RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated. Closed-shell calculation: 11 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 9.52D-01 DiagD=T ESCF= 121.644039 Diff= 7.83D+00 RMSDP= 3.69D-01. It= 2 PL= 7.61D-02 DiagD=T ESCF= -5.278176 Diff=-1.27D+01 RMSDP= 1.72D-02. It= 3 PL= 2.84D-02 DiagD=F ESCF= -13.748126 Diff=-8.47D-01 RMSDP= 1.07D-02. It= 4 PL= 5.63D-03 DiagD=F ESCF= -15.759864 Diff=-2.01D-01 RMSDP= 1.44D-03. It= 5 PL= 2.86D-03 DiagD=F ESCF= -15.087715 Diff= 6.72D-02 RMSDP= 6.63D-04. It= 6 PL= 1.50D-03 DiagD=F ESCF= -15.097426 Diff=-9.71D-04 RMSDP= 6.85D-04. It= 7 PL= 1.58D-04 DiagD=F ESCF= -15.104193 Diff=-6.77D-04 RMSDP= 3.61D-05. It= 8 PL= 6.63D-05 DiagD=F ESCF= -15.100869 Diff= 3.32D-04 RMSDP= 1.83D-05. It= 9 PL= 3.70D-05 DiagD=F ESCF= -15.100876 Diff=-6.69D-07 RMSDP= 2.30D-05. It= 10 PL= 8.75D-06 DiagD=F ESCF= -15.100882 Diff=-6.52D-07 RMSDP= 1.68D-06. It= 11 PL= 5.44D-06 DiagD=F ESCF= -15.100879 Diff= 3.41D-07 RMSDP= 9.89D-07. Energy= -.055495787495 NIter= 12. Dipole moment= .312551 -.649349 .032988 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -.007519592 -.003180471 -.008047662 2 8 -.001994083 .007210145 -.036300192 3 1 .004040162 .002100986 -.005808775 4 7 .073534482 .001098237 .007454152 5 7 -.034642734 .040769131 .055574415 6 1 -.004362455 .003211592 -.000723356 7 1 -.010293535 -.012597021 -.006346875 8 1 -.018864725 -.037881406 -.009114743 9 1 .000102480 -.000731192 .003313036 ------------------------------------------------------------------- Cartesian Forces: Max .073534482 RMS .023722695 Internal Forces: Max .093819631 RMS .030160915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 13 out of a maximum of 39 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 11 12 Trust test=-2.44D+01 RLast= 6.19D-01 DXMaxT set to 5.00D-01 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -.85782. Iteration 1 RMS(Cart)= .24189984 RMS(Int)= .01102188 Iteration 2 RMS(Cart)= .01567325 RMS(Int)= .00141692 Iteration 3 RMS(Cart)= .00305821 RMS(Int)= .00046891 Iteration 4 RMS(Cart)= .00063964 RMS(Int)= .00019032 Iteration 5 RMS(Cart)= .00012317 RMS(Int)= .00018133 Iteration 6 RMS(Cart)= .00002521 RMS(Int)= .00018035 Iteration 7 RMS(Cart)= .00000475 RMS(Int)= .00018034 TrRot= .000000 .000000 .000000 .000000 .000000 .000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.79510 .01065 .01528 .00000 .01528 1.81038 R2 1.81856 .00519 -.00182 .00000 -.00182 1.81674 R3 5.07118 .04910 .39104 .00000 .39104 5.46222 R4 2.51754 .05036 .07257 .00000 .07257 2.59011 R5 1.92737 -.00381 -.00206 .00000 -.00206 1.92531 R6 1.96226 -.01715 -.02980 .00000 -.02980 1.93245 R7 1.82531 .03791 .06490 .00000 .06490 1.89020 R8 1.92835 -.00193 -.01066 .00000 -.01066 1.91770 A1 1.79077 .00761 .00760 .00000 .00760 1.79837 A2 1.83474 .07543 .17771 .00000 .17771 2.01245 A3 1.14984 .09382 .14290 .00000 .14304 1.29287 A4 2.25659 -.00262 -.02268 .00000 -.02259 2.23401 A5 1.91577 -.03706 -.04828 .00000 -.04825 1.86751 A6 2.16379 -.01585 .03960 .00000 .03952 2.20331 A7 1.92473 -.02656 -.03752 .00000 -.03693 1.88781 A8 1.83870 .00859 -.03478 .00000 -.03440 1.80431 A9 1.89977 .00452 -.02454 .00000 -.02449 1.87528 A10 1.90515 .00300 -.01389 .00000 -.01384 1.89131 A11 1.85188 .00549 -.02039 .00000 -.02029 1.83159 D1 3.60033 -.00048 -.09922 .00000 -.09922 3.50111 D2 -.09694 .00404 .09609 .00000 .09565 -.00129 D3 1.58648 .02780 .14659 .00000 .14670 1.73317 D4 -1.82459 -.02550 .05815 .00000 .05848 -1.76611 D5 .83584 .01476 -.02679 .00000 -.02683 .80901 D6 -1.34930 -.00489 -.03381 .00000 -.03397 -1.38327 D7 2.91566 .02157 .05047 .00000 .05058 2.96624 D8 5.10495 .00413 .01676 .00000 .01678 5.12174 D9 2.91982 -.01552 .00975 .00000 .00964 2.92946 D10 .90159 .01094 .09402 .00000 .09419 .99579 Item Value Threshold Converged? Maximum Force .093820 .000450 NO RMS Force .030161 .000300 NO Maximum Displacement .676155 .001800 NO RMS Displacement .242704 .001200 NO Predicted change in Energy=-2.088057D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 -1.112349 -.262035 -2.671599 2 8 -.897324 .075084 -1.801023 3 1 .050728 -.072075 -1.739514 4 7 1.121521 -.123070 .944827 5 7 -.224388 .097421 1.080982 6 1 1.349139 -.936868 1.513980 7 1 1.618256 .638920 1.412116 8 1 -.696595 -.553718 .486387 9 1 -.439738 1.009995 .692837 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H .000000 2 O .958013 .000000 3 H 1.502537 .961375 .000000 4 N 4.253002 3.413897 2.890481 .000000 5 N 3.872926 2.959611 2.838946 1.370630 .000000 6 H 4.902387 4.130361 3.608179 1.018829 1.932156 7 H 4.994463 4.119504 3.591020 1.022611 1.948899 8 H 3.198564 2.380741 2.396895 1.923843 1.000253 9 H 3.659221 2.702366 2.706984 1.945473 1.014802 6 7 8 9 6 H .000000 7 H 1.601845 .000000 8 H 2.321159 2.763675 .000000 9 H 2.768507 2.211425 1.598060 .000000 Stoichiometry H6N2O Framework group C1[X(H6N2O)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 2.856076 -.338322 -.254579 2 8 1.993171 -.047064 .042663 3 1 1.488603 -.864622 .078055 4 7 -1.383620 -.547851 .008288 5 7 -.864044 .719158 -.049646 6 1 -2.006819 -.651091 -.791072 7 1 -2.016823 -.596383 .809807 8 1 -.128316 .710868 -.727246 9 1 -.404437 .916912 .833234 ---------------------------------------------------------- Rotational constants (GHZ): 29.5001419 4.1339192 3.7689216 Isotopes: H-1,O-16,H-1,N-14,N-14,H-1,H-1,H-1,H-1 Standard basis: VSTO-3G (5D, 7F) There are 18 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 18 basis functions 54 primitive gaussians 11 alpha electrons 11 beta electrons nuclear repulsion energy 52.4808591458 Hartrees. Initial guess read from the read-write file: RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated. Closed-shell calculation: 11 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 9.69D-01 DiagD=T ESCF= 100.538763 Diff= 5.72D+00 RMSDP= 3.69D-01. It= 2 PL= 6.56D-02 DiagD=T ESCF= -12.461928 Diff=-1.13D+01 RMSDP= 1.60D-02. It= 3 PL= 1.94D-02 DiagD=F ESCF= -19.965206 Diff=-7.50D-01 RMSDP= 8.90D-03. It= 4 PL= 6.20D-03 DiagD=F ESCF= -21.439181 Diff=-1.47D-01 RMSDP= 1.35D-03. It= 5 PL= 3.31D-03 DiagD=F ESCF= -21.001922 Diff= 4.37D-02 RMSDP= 6.96D-04. 3-point extrapolation. It= 6 PL= 1.75D-03 DiagD=F ESCF= -21.011592 Diff=-9.67D-04 RMSDP= 8.01D-04. It= 7 PL= 1.46D-02 DiagD=F ESCF= -21.167467 Diff=-1.56D-02 RMSDP= 2.71D-03. It= 8 PL= 6.81D-03 DiagD=F ESCF= -20.955569 Diff= 2.12D-02 RMSDP= 1.46D-03. It= 9 PL= 3.63D-03 DiagD=F ESCF= -20.997595 Diff=-4.20D-03 RMSDP= 1.74D-03. It= 10 PL= 2.28D-04 DiagD=F ESCF= -21.036545 Diff=-3.89D-03 RMSDP= 4.58D-05. It= 11 PL= 1.27D-04 DiagD=F ESCF= -21.015534 Diff= 2.10D-03 RMSDP= 2.55D-05. It= 12 PL= 7.13D-05 DiagD=F ESCF= -21.015547 Diff=-1.29D-06 RMSDP= 3.17D-05. It= 13 PL= 1.13D-05 DiagD=F ESCF= -21.015559 Diff=-1.24D-06 RMSDP= 2.13D-06. It= 14 PL= 6.43D-06 DiagD=F ESCF= -21.015552 Diff= 6.66D-07 RMSDP= 1.25D-06. Energy= -.077232235545 NIter= 15. Dipole moment= .239792 -.646268 -.031342 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -.002216856 -.000636167 -.002359663 2 8 .001459341 .000201517 .002676179 3 1 .001692295 .000543231 .000979072 4 7 .014735720 .000980276 .006558296 5 7 -.004798166 .010409876 .006297936 6 1 -.001813124 -.000915817 -.003407422 7 1 -.003552290 -.001749379 -.004484388 8 1 -.006003061 -.009366559 -.006374522 9 1 .000496141 .000533022 .000114512 ------------------------------------------------------------------- Cartesian Forces: Max .014735720 RMS .004992494 Internal Forces: Max .012720606 RMS .003474747 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 14 out of a maximum of 39 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 11 13 12 14 Eigenvalues --- .00006 .00200 .01447 .01752 .04213 Eigenvalues --- .04852 .07929 .10656 .11702 .14210 Eigenvalues --- .16601 .17725 .20110 .21794 .35756 Eigenvalues --- .36448 .40469 .50225 .57324 .58256 Eigenvalues --- 1.511481000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.69946628D-04. Quartic linear search produced a step of -.01419. Maximum step size ( .500) exceeded in Quadratic search. -- Step size scaled by .773 Iteration 1 RMS(Cart)= .10407643 RMS(Int)= .00787045 Iteration 2 RMS(Cart)= .00886071 RMS(Int)= .00140135 Iteration 3 RMS(Cart)= .00141585 RMS(Int)= .00052273 Iteration 4 RMS(Cart)= .00024195 RMS(Int)= .00046611 Iteration 5 RMS(Cart)= .00004338 RMS(Int)= .00046434 Iteration 6 RMS(Cart)= .00000751 RMS(Int)= .00046428 TrRot= .000000 .000000 .000000 .000000 .000000 .000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81038 .00287 .00004 -.00050 -.00046 1.80992 R2 1.81674 .00066 .00000 .00035 .00035 1.81709 R3 5.46222 -.00155 .00092 .10037 .10129 5.56351 R4 2.59011 .01038 .00017 .00036 .00053 2.59065 R5 1.92531 -.00158 .00000 .00142 .00142 1.92673 R6 1.93245 -.00508 -.00007 .00141 .00134 1.93380 R7 1.89020 .01272 .00015 .00073 .00089 1.89109 R8 1.91770 .00033 -.00003 .00052 .00050 1.91820 A1 1.79837 .00296 .00002 .00168 .00170 1.80007 A2 2.01245 -.00338 .00042 -.06454 -.06412 1.94834 A3 1.29287 -.00090 .00033 -.05139 -.05075 1.24212 A4 2.23401 -.00105 -.00005 .04324 .04201 2.27601 A5 1.86751 .00013 -.00011 -.00117 -.00029 1.86723 A6 2.20331 -.00125 .00009 -.00713 -.00819 2.19511 A7 1.88781 -.00037 -.00010 -.00806 -.00832 1.87949 A8 1.80431 .00249 -.00009 -.01367 -.01452 1.78978 A9 1.87528 .00023 -.00006 -.00402 -.00410 1.87118 A10 1.89131 -.00066 -.00003 -.00836 -.00841 1.88289 A11 1.83159 .00082 -.00005 -.00035 -.00043 1.83116 D1 3.50111 .00004 -.00023 .08862 .08839 3.58949 D2 -.00129 -.00018 .00023 -.08892 -.08778 -.08907 D3 1.73317 -.00052 .00034 -.13562 -.13620 1.59698 D4 -1.76611 .00073 .00013 -.04439 -.04425 -1.81036 D5 .80901 .00079 -.00006 .19427 .19416 1.00317 D6 -1.38327 .00207 -.00008 .15737 .15716 -1.22612 D7 2.96624 -.00067 .00012 .17722 .17756 3.14380 D8 5.12174 .00005 .00004 .20068 .20065 5.32239 D9 2.92946 .00133 .00002 .16378 .16364 3.09310 D10 .99579 -.00141 .00022 .18363 .18405 1.17983 Item Value Threshold Converged? Maximum Force .012721 .000450 NO RMS Force .003475 .000300 NO Maximum Displacement .393218 .001800 NO RMS Displacement .101944 .001200 NO Predicted change in Energy=-1.018004D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 -1.152356 -.270367 -2.593734 2 8 -.898078 .098764 -1.747325 3 1 .059274 .008915 -1.748459 4 7 1.139192 -.133669 .986695 5 7 -.208560 .107751 1.055092 6 1 1.327897 -.939960 1.581531 7 1 1.616328 .624294 1.481689 8 1 -.667904 -.638053 .571123 9 1 -.405009 .937117 .503802 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H .000000 2 O .957770 .000000 3 H 1.503508 .961560 .000000 4 N 4.253158 3.417508 2.944082 .000000 5 N 3.787830 2.886011 2.818049 1.370911 .000000 6 H 4.902331 4.137052 3.687628 1.019580 1.932753 7 H 5.007504 4.126130 3.638264 1.023321 1.943969 8 H 3.222764 2.443580 2.515515 1.921640 1.000723 9 H 3.407531 2.452249 2.479878 1.940187 1.015067 6 7 8 9 6 H .000000 7 H 1.593754 .000000 8 H 2.257276 2.764122 .000000 9 H 2.772703 2.267140 1.598376 .000000 Stoichiometry H6N2O Framework group C1[X(H6N2O)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 -2.822195 -.315337 .316321 2 8 -1.970584 -.057299 -.037935 3 1 -1.503611 -.894239 -.115821 4 7 1.414556 -.524372 .007133 5 7 .812000 .707018 .007974 6 1 2.050405 -.545350 .803876 7 1 2.055663 -.556241 -.789832 8 1 .188798 .731183 .790587 9 1 .209718 .759854 -.807395 ---------------------------------------------------------- Rotational constants (GHZ): 31.1425922 4.1783803 3.8350930 Isotopes: H-1,O-16,H-1,N-14,N-14,H-1,H-1,H-1,H-1 Standard basis: VSTO-3G (5D, 7F) There are 18 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 18 basis functions 54 primitive gaussians 11 alpha electrons 11 beta electrons nuclear repulsion energy 52.7154841011 Hartrees. Initial guess read from the read-write file: RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated. Closed-shell calculation: 11 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 1.28D+00 DiagD=T ESCF= 1122.904325 Diff= 1.08D+02 RMSDP= 3.69D-01. It= 2 PL= 3.16D-01 DiagD=T ESCF= 414.809374 Diff=-7.08D+01 RMSDP= 1.43D-01. It= 3 PL= 2.00D-01 DiagD=T ESCF= 76.843174 Diff=-3.38D+01 RMSDP= 1.01D-01. It= 4 PL= 9.85D-02 DiagD=T ESCF= -75.542810 Diff=-1.52D+01 RMSDP= 1.72D-02. It= 5 PL= 6.84D-02 DiagD=F ESCF= -15.942358 Diff= 5.96D+00 RMSDP= 7.10D-03. It= 6 PL= 3.76D-02 DiagD=F ESCF= -19.072998 Diff=-3.13D-01 RMSDP= 1.35D-02. It= 7 PL= 3.18D-02 DiagD=F ESCF= -25.189351 Diff=-6.12D-01 RMSDP= 2.79D-03. It= 8 PL= 4.78D-03 DiagD=F ESCF= -21.039392 Diff= 4.15D-01 RMSDP= 6.64D-04. It= 9 PL= 2.42D-03 DiagD=F ESCF= -21.049432 Diff=-1.00D-03 RMSDP= 6.73D-04. It= 10 PL= 8.76D-05 DiagD=F ESCF= -21.055837 Diff=-6.41D-04 RMSDP= 4.68D-05. It= 11 PL= 1.28D-04 DiagD=F ESCF= -21.052902 Diff= 2.94D-04 RMSDP= 3.24D-05. It= 12 PL= 7.64D-05 DiagD=F ESCF= -21.052922 Diff=-2.01D-06 RMSDP= 4.48D-05. It= 13 PL= 8.26D-06 DiagD=F ESCF= -21.052945 Diff=-2.29D-06 RMSDP= 3.50D-06. It= 14 PL= 1.83D-06 DiagD=F ESCF= -21.052931 Diff= 1.40D-06 RMSDP= 7.54D-07. It= 15 PL= 7.30D-07 DiagD=F ESCF= -21.052931 Diff=-1.19D-09 RMSDP= 5.21D-07. Energy= -.077369601371 NIter= 16. Dipole moment= -.274465 -.647175 .149792 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -.002294156 -.000842520 -.002395938 2 8 .001576835 .000218591 .001921947 3 1 .001506540 .000449783 .000636539 4 7 .015002061 .000312277 .010223028 5 7 -.004504346 .009522608 .004189595 6 1 -.001274077 -.001522954 -.004317164 7 1 -.003356288 -.000441258 -.005803992 8 1 -.006849510 -.009127934 -.004843296 9 1 .000192942 .001431408 .000389280 ------------------------------------------------------------------- Cartesian Forces: Max .015002061 RMS .005101440 Internal Forces: Max .012289050 RMS .003561385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 15 out of a maximum of 39 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 12 14 15 Trust test= 1.35D+00 RLast= 5.00D-01 DXMaxT set to 7.07D-01 Eigenvalues --- .00078 .00213 .01092 .01846 .02845 Eigenvalues --- .04583 .05251 .09537 .10963 .14203 Eigenvalues --- .16580 .18011 .20603 .21787 .35756 Eigenvalues --- .36429 .40355 .47831 .57257 .58043 Eigenvalues --- 1.425271000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.52433113D-04. Quartic linear search produced a step of -.28714. Iteration 1 RMS(Cart)= .12607398 RMS(Int)= .00622958 Iteration 2 RMS(Cart)= .00647637 RMS(Int)= .00117282 Iteration 3 RMS(Cart)= .00112646 RMS(Int)= .00037827 Iteration 4 RMS(Cart)= .00018383 RMS(Int)= .00033370 Iteration 5 RMS(Cart)= .00003364 RMS(Int)= .00033196 Iteration 6 RMS(Cart)= .00000544 RMS(Int)= .00033192 TrRot= .000000 .000000 .000000 .000000 .000000 .000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.80992 .00305 .00013 -.00060 -.00047 1.80945 R2 1.81709 .00066 -.00010 .00194 .00184 1.81893 R3 5.56351 -.00045 -.02908 -.19458 -.22366 5.33985 R4 2.59065 .01128 -.00015 -.01136 -.01151 2.57914 R5 1.92673 -.00155 -.00041 -.00518 -.00559 1.92114 R6 1.93380 -.00470 -.00039 -.00601 -.00640 1.92740 R7 1.89109 .01229 -.00026 .01336 .01310 1.90420 R8 1.91820 .00092 -.00014 .00040 .00025 1.91845 A1 1.80007 .00280 -.00049 .01246 .01197 1.81204 A2 1.94834 -.00168 .01841 -.09998 -.08157 1.86677 A3 1.24212 .00101 .01457 -.04748 -.03324 1.20888 A4 2.27601 -.00178 -.01206 -.00248 -.01411 2.26190 A5 1.86723 .00013 .00008 .01721 .01656 1.88378 A6 2.19511 -.00193 .00235 -.04316 -.04012 2.15499 A7 1.87949 -.00143 .00239 .02074 .02246 1.90195 A8 1.78978 .00349 .00417 .04652 .05015 1.83993 A9 1.87118 .00253 .00118 .00012 .00123 1.87241 A10 1.88289 -.00035 .00242 .01135 .01370 1.89659 A11 1.83116 .00014 .00012 .02227 .02224 1.85339 D1 3.58949 -.00009 -.02538 .02929 .00391 3.59340 D2 -.08907 -.00072 .02520 .01869 .04382 -.04525 D3 1.59698 .00072 .03911 .00348 .04293 1.63990 D4 -1.81036 -.00007 .01271 .01464 .02708 -1.78328 D5 1.00317 .00049 -.05575 -.08323 -.13881 .86437 D6 -1.22612 .00228 -.04513 -.07143 -.11611 -1.34222 D7 3.14380 -.00112 -.05098 -.14112 -.19259 2.95121 D8 5.32239 -.00072 -.05762 -.11423 -.17177 5.15062 D9 3.09310 .00107 -.04699 -.10243 -.14907 2.94403 D10 1.17983 -.00234 -.05285 -.17212 -.22555 .95428 Item Value Threshold Converged? Maximum Force .012289 .000450 NO RMS Force .003561 .000300 NO Maximum Displacement .407493 .001800 NO RMS Displacement .125553 .001200 NO Predicted change in Energy=-3.563783D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 -1.171499 -.293558 -2.433858 2 8 -.840280 .077243 -1.615537 3 1 .113154 -.037922 -1.680177 4 7 1.110474 -.152199 .961227 5 7 -.236394 .068434 .962356 6 1 1.295775 -.960357 1.549499 7 1 1.575111 .630484 1.421433 8 1 -.652445 -.616553 .351564 9 1 -.417836 .972945 .538595 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H .000000 2 O .957522 .000000 3 H 1.511197 .962536 .000000 4 N 4.093163 3.240031 2.825725 .000000 5 N 3.541148 2.647695 2.667673 1.364820 .000000 6 H 4.732779 3.956867 3.560939 1.016622 1.936669 7 H 4.822964 3.919614 3.493432 1.019936 1.951461 8 H 2.851722 2.094307 2.246981 1.922290 1.007658 9 H 3.317758 2.370871 2.495347 1.944299 1.015202 6 7 8 9 6 H .000000 7 H 1.620248 .000000 8 H 2.312750 2.767982 .000000 9 H 2.774175 2.206472 1.617568 .000000 Stoichiometry H6N2O Framework group C1[X(H6N2O)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 2.694432 -.278789 -.317326 2 8 1.832256 -.076794 .046954 3 1 1.406391 -.936864 .120400 4 7 -1.381042 -.489383 -.000857 5 7 -.699683 .692507 -.041096 6 1 -2.007539 -.516920 -.801021 7 1 -1.987797 -.494622 .818953 8 1 .015916 .601682 -.744689 9 1 -.214378 .818003 .841721 ---------------------------------------------------------- Rotational constants (GHZ): 32.7515488 4.7043999 4.3068649 Isotopes: H-1,O-16,H-1,N-14,N-14,H-1,H-1,H-1,H-1 Standard basis: VSTO-3G (5D, 7F) There are 18 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 18 basis functions 54 primitive gaussians 11 alpha electrons 11 beta electrons nuclear repulsion energy 54.0497639168 Hartrees. Initial guess read from the read-write file: RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated. Closed-shell calculation: 11 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 1.24D+00 DiagD=T ESCF= 1145.218714 Diff= 1.10D+02 RMSDP= 3.69D-01. It= 2 PL= 3.19D-01 DiagD=T ESCF= 400.827017 Diff=-7.44D+01 RMSDP= 1.41D-01. It= 3 PL= 1.97D-01 DiagD=T ESCF= 68.992764 Diff=-3.32D+01 RMSDP= 9.53D-02. It= 4 PL= 8.88D-02 DiagD=T ESCF= -69.851045 Diff=-1.39D+01 RMSDP= 1.60D-02. It= 5 PL= 5.79D-02 DiagD=F ESCF= -16.672785 Diff= 5.32D+00 RMSDP= 6.85D-03. It= 6 PL= 2.62D-02 DiagD=F ESCF= -19.670574 Diff=-3.00D-01 RMSDP= 7.15D-03. It= 7 PL= 2.98D-03 DiagD=F ESCF= -20.953168 Diff=-1.28D-01 RMSDP= 7.52D-04. It= 8 PL= 2.06D-03 DiagD=F ESCF= -20.401081 Diff= 5.52D-02 RMSDP= 4.86D-04. It= 9 PL= 1.18D-03 DiagD=F ESCF= -20.405518 Diff=-4.44D-04 RMSDP= 6.66D-04. It= 10 PL= 1.01D-04 DiagD=F ESCF= -20.410676 Diff=-5.16D-04 RMSDP= 2.55D-05. It= 11 PL= 4.19D-05 DiagD=F ESCF= -20.407685 Diff= 2.99D-04 RMSDP= 5.98D-06. It= 12 PL= 2.36D-05 DiagD=F ESCF= -20.407685 Diff=-7.19D-08 RMSDP= 7.93D-06. Energy= -.074998324342 NIter= 13. Dipole moment= .315876 -.634692 -.051555 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -.001558634 -.000983866 -.002340587 2 8 -.000422839 .001765867 -.009118233 3 1 .001033300 .000343564 -.002577907 4 7 .020393193 .000347905 .000074740 5 7 -.009940321 .007127444 .017702126 6 1 -.001953645 .001033096 -.000767912 7 1 -.003569755 -.003135146 -.001575515 8 1 -.004046362 -.005371512 -.000718112 9 1 .000065063 -.001127352 -.000678602 ------------------------------------------------------------------- Cartesian Forces: Max .020393193 RMS .006266125 Internal Forces: Max .028896352 RMS .008563541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 16 out of a maximum of 39 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 12 14 16 15 Trust test=-6.65D+00 RLast= 4.91D-01 DXMaxT set to 3.54D-01 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -.79695. Iteration 1 RMS(Cart)= .09973155 RMS(Int)= .00386988 Iteration 2 RMS(Cart)= .00410759 RMS(Int)= .00054220 Iteration 3 RMS(Cart)= .00054285 RMS(Int)= .00008426 Iteration 4 RMS(Cart)= .00006996 RMS(Int)= .00004749 Iteration 5 RMS(Cart)= .00000987 RMS(Int)= .00004645 TrRot= .000000 .000000 .000000 .000000 .000000 .000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.80945 .00292 .00037 .00000 .00037 1.80983 R2 1.81893 .00129 -.00147 .00000 -.00147 1.81746 R3 5.33985 .01350 .17825 .00000 .17825 5.51809 R4 2.57914 .01385 .00917 .00000 .00917 2.58831 R5 1.92114 -.00162 .00446 .00000 .00446 1.92559 R6 1.92740 -.00474 .00510 .00000 .00510 1.93250 R7 1.90420 .00576 -.01044 .00000 -.01044 1.89376 R8 1.91845 -.00073 -.00020 .00000 -.00020 1.91825 A1 1.81204 .00106 -.00954 .00000 -.00954 1.80250 A2 1.86677 .02009 .06501 .00000 .06501 1.93177 A3 1.20888 .02890 .02649 .00000 .02652 1.23540 A4 2.26190 -.00132 .01125 .00000 .01123 2.27313 A5 1.88378 -.01180 -.01319 .00000 -.01312 1.87067 A6 2.15499 -.00455 .03197 .00000 .03192 2.18691 A7 1.90195 -.00905 -.01790 .00000 -.01778 1.88417 A8 1.83993 .00291 -.03997 .00000 -.03984 1.80009 A9 1.87241 .00279 -.00098 .00000 -.00097 1.87144 A10 1.89659 -.00005 -.01092 .00000 -.01091 1.88568 A11 1.85339 -.00006 -.01772 .00000 -.01769 1.83570 D1 3.59340 -.00004 -.00312 .00000 -.00312 3.59029 D2 -.04525 .00052 -.03493 .00000 -.03496 -.08020 D3 1.63990 .00802 -.03421 .00000 -.03423 1.60568 D4 -1.78328 -.00712 -.02158 .00000 -.02153 -1.80481 D5 .86437 .00278 .11062 .00000 .11059 .97496 D6 -1.34222 -.00209 .09253 .00000 .09247 -1.24976 D7 2.95121 .00523 .15348 .00000 .15355 3.10476 D8 5.15062 .00145 .13689 .00000 .13688 5.28750 D9 2.94403 -.00342 .11880 .00000 .11875 3.06278 D10 .95428 .00390 .17975 .00000 .17983 1.13411 Item Value Threshold Converged? Maximum Force .028896 .000450 NO RMS Force .008564 .000300 NO Maximum Displacement .323477 .001800 NO RMS Displacement .099998 .001200 NO Predicted change in Energy=-2.408150D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 -1.164582 -.275037 -2.574914 2 8 -.894600 .094678 -1.733696 3 1 .062400 .000185 -1.747863 4 7 1.125516 -.137029 .968319 5 7 -.222414 .099783 1.023208 6 1 1.313784 -.943849 1.561544 7 1 1.599814 .626167 1.456532 8 1 -.673828 -.634813 .512461 9 1 -.414576 .946300 .496991 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H .000000 2 O .957719 .000000 3 H 1.505073 .961759 .000000 4 N 4.221148 3.381633 2.920049 .000000 5 N 3.738269 2.837672 2.787450 1.369674 .000000 6 H 4.868254 4.100501 3.661877 1.018980 1.933618 7 H 4.970574 4.084377 3.608829 1.022633 1.945601 8 H 3.146770 2.371944 2.460552 1.921778 1.002132 9 H 3.389805 2.435498 2.482340 1.941040 1.015097 6 7 8 9 6 H .000000 7 H 1.599310 .000000 8 H 2.268630 2.766005 .000000 9 H 2.773656 2.254100 1.602301 .000000 Stoichiometry H6N2O Framework group C1[X(H6N2O)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 2.796566 -.307789 -.316852 2 8 1.942525 -.061353 .039672 3 1 1.483961 -.903260 .116424 4 7 -1.407898 -.517450 -.006011 5 7 -.789297 .704544 -.014490 6 1 -2.041755 -.539490 -.803545 7 1 -2.042115 -.544178 .795758 8 1 -.145754 .706073 -.782682 9 1 -.210736 .769811 .817031 ---------------------------------------------------------- Rotational constants (GHZ): 31.4431348 4.2781965 3.9246989 Isotopes: H-1,O-16,H-1,N-14,N-14,H-1,H-1,H-1,H-1 Standard basis: VSTO-3G (5D, 7F) There are 18 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 18 basis functions 54 primitive gaussians 11 alpha electrons 11 beta electrons nuclear repulsion energy 52.9688862525 Hartrees. Initial guess read from the read-write file: RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated. Closed-shell calculation: 11 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 9.49D-01 DiagD=T ESCF= 91.039748 Diff= 4.77D+00 RMSDP= 3.69D-01. It= 2 PL= 6.71D-02 DiagD=T ESCF= -14.841435 Diff=-1.06D+01 RMSDP= 1.33D-02. It= 3 PL= 2.02D-02 DiagD=F ESCF= -20.512283 Diff=-5.67D-01 RMSDP= 6.00D-03. It= 4 PL= 3.93D-03 DiagD=F ESCF= -21.249831 Diff=-7.38D-02 RMSDP= 1.10D-03. It= 5 PL= 2.21D-03 DiagD=F ESCF= -21.069360 Diff= 1.80D-02 RMSDP= 5.76D-04. 3-point extrapolation. It= 6 PL= 1.22D-03 DiagD=F ESCF= -21.075811 Diff=-6.45D-04 RMSDP= 7.00D-04. It= 7 PL= 8.45D-03 DiagD=F ESCF= -21.132192 Diff=-5.64D-03 RMSDP= 1.78D-03. It= 8 PL= 3.76D-03 DiagD=F ESCF= -21.053473 Diff= 7.87D-03 RMSDP= 9.56D-04. It= 9 PL= 2.08D-03 DiagD=F ESCF= -21.071058 Diff=-1.76D-03 RMSDP= 1.17D-03. It= 10 PL= 4.75D-05 DiagD=F ESCF= -21.087823 Diff=-1.68D-03 RMSDP= 2.55D-05. It= 11 PL= 2.47D-05 DiagD=F ESCF= -21.078447 Diff= 9.38D-04 RMSDP= 1.19D-05. It= 12 PL= 1.21D-05 DiagD=F ESCF= -21.078450 Diff=-2.96D-07 RMSDP= 1.24D-05. It= 13 PL= 2.89D-06 DiagD=F ESCF= -21.078452 Diff=-2.06D-07 RMSDP= 7.80D-07. It= 14 PL= 1.67D-06 DiagD=F ESCF= -21.078451 Diff= 1.06D-07 RMSDP= 3.96D-07. Energy= -.077463388174 NIter= 15. Dipole moment= .283074 -.645511 -.129671 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -.002117396 -.000870357 -.002367881 2 8 .001332125 .000362561 .000858768 3 1 .001369283 .000391619 .000110693 4 7 .016070093 .000289538 .007987690 5 7 -.005754457 .009037863 .006419204 6 1 -.001426540 -.000976785 -.003577239 7 1 -.003452971 -.001021063 -.004919281 8 1 -.006182838 -.008071426 -.004698471 9 1 .000162701 .000858049 .000186517 ------------------------------------------------------------------- Cartesian Forces: Max .016070093 RMS .004992101 Internal Forces: Max .011979540 RMS .003548288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 17 out of a maximum of 39 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 12 14 16 15 17 Eigenvalues --- .00129 .00307 .01595 .01867 .04139 Eigenvalues --- .04925 .06999 .10611 .11735 .14949 Eigenvalues --- .16567 .17625 .21783 .25516 .35775 Eigenvalues --- .36441 .40956 .45691 .57204 .57966 Eigenvalues --- 1.075691000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.07520450D-04. Quartic linear search produced a step of -.04133. Iteration 1 RMS(Cart)= .02808719 RMS(Int)= .00036304 Iteration 2 RMS(Cart)= .00041821 RMS(Int)= .00010392 Iteration 3 RMS(Cart)= .00001245 RMS(Int)= .00010314 Iteration 4 RMS(Cart)= .00000044 RMS(Int)= .00010314 TrRot= .000000 .000000 .000000 .000000 .000000 .000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.80983 .00301 .00000 .00315 .00315 1.81298 R2 1.81746 .00071 -.00002 .00059 .00058 1.81804 R3 5.51809 .00108 .00188 .03394 .03582 5.55391 R4 2.58831 .01198 .00010 .00308 .00318 2.59149 R5 1.92559 -.00157 .00005 -.00338 -.00334 1.92226 R6 1.93250 -.00471 .00005 -.00795 -.00790 1.92460 R7 1.89376 .01110 -.00011 .01611 .01600 1.90976 R8 1.91825 .00059 .00000 -.00060 -.00060 1.91765 A1 1.80250 .00241 -.00010 .00733 .00723 1.80974 A2 1.93177 .00059 .00068 -.00215 -.00147 1.93031 A3 1.23540 .00428 .00028 .01574 .01618 1.25159 A4 2.27313 -.00166 .00012 -.01524 -.01537 2.25776 A5 1.87067 -.00143 -.00014 .00421 .00421 1.87487 A6 2.18691 -.00195 .00034 -.01632 -.01623 2.17068 A7 1.88417 -.00252 -.00019 .00486 .00479 1.88896 A8 1.80009 .00316 -.00043 .02356 .02287 1.82296 A9 1.87144 .00239 -.00001 -.00099 -.00100 1.87044 A10 1.88568 -.00039 -.00012 .00289 .00277 1.88845 A11 1.83570 -.00004 -.00019 .01040 .01020 1.84591 D1 3.59029 -.00007 -.00003 -.01180 -.01183 3.57846 D2 -.08020 -.00063 -.00037 -.00364 -.00401 -.08421 D3 1.60568 .00136 -.00036 .01861 .01809 1.62377 D4 -1.80481 -.00079 -.00023 -.02410 -.02418 -1.82899 D5 .97496 .00049 .00117 -.02997 -.02880 .94616 D6 -1.24976 .00144 .00098 -.01480 -.01380 -1.26356 D7 3.10476 -.00037 .00161 -.04589 -.04429 3.06047 D8 5.28750 -.00043 .00144 -.04286 -.04142 5.24608 D9 3.06278 .00052 .00125 -.02769 -.02643 3.03636 D10 1.13411 -.00130 .00189 -.05878 -.05692 1.07720 Item Value Threshold Converged? Maximum Force .011980 .000450 NO RMS Force .003548 .000300 NO Maximum Displacement .108580 .001800 NO RMS Displacement .028258 .001200 NO Predicted change in Energy=-3.005247D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 -1.159090 -.287536 -2.591756 2 8 -.887359 .074221 -1.745753 3 1 .070374 -.016337 -1.756437 4 7 1.127476 -.144547 .982877 5 7 -.221436 .092449 1.052788 6 1 1.324151 -.958037 1.561045 7 1 1.610130 .621417 1.449348 8 1 -.679905 -.633720 .520059 9 1 -.416804 .959156 .562454 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H .000000 2 O .959389 .000000 3 H 1.510923 .962064 .000000 4 N 4.245801 3.398947 2.939004 .000000 5 N 3.782365 2.876738 2.826435 1.371356 .000000 6 H 4.884855 4.109896 3.669392 1.017214 1.936668 7 H 4.982498 4.092132 3.613120 1.018455 1.947228 8 H 3.167468 2.382882 2.475180 1.928760 1.010601 9 H 3.471926 2.516417 2.562457 1.944150 1.014779 6 7 8 9 6 H .000000 7 H 1.609016 .000000 8 H 2.281462 2.771859 .000000 9 H 2.775560 2.238104 1.615015 .000000 Stoichiometry H6N2O Framework group C1[X(H6N2O)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 2.821881 -.300185 -.305107 2 8 1.959351 -.059205 .038980 3 1 1.504511 -.902648 .124383 4 7 -1.407275 -.524842 -.004117 5 7 -.811881 .710407 -.020932 6 1 -2.029352 -.574061 -.807436 7 1 -2.028771 -.568018 .801569 8 1 -.143004 .708875 -.778505 9 1 -.265976 .810725 .828598 ---------------------------------------------------------- Rotational constants (GHZ): 30.7283706 4.2181471 3.8644749 Isotopes: H-1,O-16,H-1,N-14,N-14,H-1,H-1,H-1,H-1 Standard basis: VSTO-3G (5D, 7F) There are 18 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 18 basis functions 54 primitive gaussians 11 alpha electrons 11 beta electrons nuclear repulsion energy 52.7316072314 Hartrees. Initial guess read from the read-write file: RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated. Closed-shell calculation: 11 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 9.52D-01 DiagD=T ESCF= 88.959897 Diff= 4.56D+00 RMSDP= 3.69D-01. It= 2 PL= 6.80D-02 DiagD=T ESCF= -15.356925 Diff=-1.04D+01 RMSDP= 1.27D-02. It= 3 PL= 2.08D-02 DiagD=F ESCF= -20.692120 Diff=-5.34D-01 RMSDP= 5.62D-03. It= 4 PL= 4.03D-03 DiagD=F ESCF= -21.347613 Diff=-6.55D-02 RMSDP= 1.03D-03. It= 5 PL= 2.26D-03 DiagD=F ESCF= -21.175011 Diff= 1.73D-02 RMSDP= 5.49D-04. 3-point extrapolation. It= 6 PL= 1.28D-03 DiagD=F ESCF= -21.180790 Diff=-5.78D-04 RMSDP= 6.88D-04. It= 7 PL= 7.99D-03 DiagD=F ESCF= -21.218926 Diff=-3.81D-03 RMSDP= 1.49D-03. It= 8 PL= 3.47D-03 DiagD=F ESCF= -21.164686 Diff= 5.42D-03 RMSDP= 8.22D-04. It= 9 PL= 1.97D-03 DiagD=F ESCF= -21.177541 Diff=-1.29D-03 RMSDP= 1.04D-03. It= 10 PL= 7.53D-05 DiagD=F ESCF= -21.190676 Diff=-1.31D-03 RMSDP= 1.58D-05. It= 11 PL= 3.90D-05 DiagD=F ESCF= -21.183305 Diff= 7.37D-04 RMSDP= 8.04D-06. It= 12 PL= 2.31D-05 DiagD=F ESCF= -21.183306 Diff=-1.28D-07 RMSDP= 1.03D-05. It= 13 PL= 3.97D-06 DiagD=F ESCF= -21.183307 Diff=-1.25D-07 RMSDP= 8.72D-07. Energy= -.077848732048 NIter= 14. Dipole moment= .288157 -.648287 -.095831 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -.000716192 -.000427489 -.001120370 2 8 .000722098 .000329970 .001483501 3 1 .000685033 .000071153 -.000264013 4 7 .011909332 -.000280658 .002565990 5 7 -.006100126 .003787274 .004592523 6 1 -.001424547 -.000056592 -.001933580 7 1 -.002536171 -.000673624 -.002284137 8 1 -.002703331 -.002214627 -.002255423 9 1 .000163904 -.000535407 -.000784492 ------------------------------------------------------------------- Cartesian Forces: Max .011909332 RMS .003118466 Internal Forces: Max .008756571 RMS .002059907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 18 out of a maximum of 39 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 12 14 16 15 17 18 Trust test= 1.28D+00 RLast= 1.13D-01 DXMaxT set to 3.54D-01 Eigenvalues --- .00126 .00325 .01625 .02016 .04268 Eigenvalues --- .05249 .06743 .10616 .12002 .15135 Eigenvalues --- .16949 .17677 .21762 .25867 .35481 Eigenvalues --- .35885 .39875 .49187 .57676 .58373 Eigenvalues --- .706701000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.43262170D-04. Quartic linear search produced a step of .43185. Iteration 1 RMS(Cart)= .02261274 RMS(Int)= .00046778 Iteration 2 RMS(Cart)= .00054371 RMS(Int)= .00004670 Iteration 3 RMS(Cart)= .00002065 RMS(Int)= .00004531 Iteration 4 RMS(Cart)= .00000074 RMS(Int)= .00004531 TrRot= .000000 .000000 .000000 .000000 .000000 .000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81298 .00135 .00136 .00205 .00341 1.81639 R2 1.81804 -.00001 .00025 -.00028 -.00003 1.81801 R3 5.55391 -.00034 .01547 .01338 .02885 5.58276 R4 2.59149 .00876 .00137 .01508 .01645 2.60794 R5 1.92226 -.00133 -.00144 -.00419 -.00563 1.91662 R6 1.92460 -.00275 -.00341 -.00721 -.01062 1.91398 R7 1.90976 .00401 .00691 .00662 .01353 1.92329 R8 1.91765 -.00011 -.00026 -.00136 -.00162 1.91604 A1 1.80974 .00063 .00312 .00194 .00507 1.81480 A2 1.93031 -.00123 -.00063 -.03747 -.03811 1.89220 A3 1.25159 .00196 .00699 -.00186 .00519 1.25678 A4 2.25776 -.00077 -.00664 .01044 .00370 2.26146 A5 1.87487 -.00104 .00182 -.00637 -.00450 1.87038 A6 2.17068 -.00097 -.00701 -.01848 -.02561 2.14506 A7 1.88896 -.00162 .00207 -.01115 -.00903 1.87994 A8 1.82296 .00173 .00988 .01249 .02227 1.84523 A9 1.87044 .00165 -.00043 -.00010 -.00056 1.86989 A10 1.88845 -.00082 .00120 -.01213 -.01096 1.87750 A11 1.84591 -.00072 .00441 -.01297 -.00862 1.83728 D1 3.57846 -.00003 -.00511 .03008 .02497 3.60343 D2 -.08421 -.00026 -.00173 -.01487 -.01660 -.10080 D3 1.62377 .00007 .00781 -.02698 -.01923 1.60454 D4 -1.82899 .00028 -.01044 -.00395 -.01433 -1.84331 D5 .94616 -.00005 -.01244 .04212 .02969 .97585 D6 -1.26356 .00029 -.00596 .03015 .02422 -1.23934 D7 3.06047 -.00043 -.01913 .02410 .00499 3.06546 D8 5.24608 .00036 -.01789 .06301 .04509 5.29117 D9 3.03636 .00071 -.01141 .05104 .03962 3.07598 D10 1.07720 -.00002 -.02458 .04498 .02039 1.09759 Item Value Threshold Converged? Maximum Force .008757 .000450 NO RMS Force .002060 .000300 NO Maximum Displacement .055855 .001800 NO RMS Displacement .022689 .001200 NO Predicted change in Energy=-2.108575D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 -1.169608 -.287841 -2.568288 2 8 -.870639 .084965 -1.734308 3 1 .087407 .007422 -1.775212 4 7 1.130173 -.143616 .984778 5 7 -.226702 .098498 1.054388 6 1 1.319016 -.956959 1.560521 7 1 1.604581 .628726 1.436726 8 1 -.690775 -.643618 .535025 9 1 -.413432 .947123 .531885 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H .000000 2 O .961192 .000000 3 H 1.515334 .962049 .000000 4 N 4.234864 3.383626 2.954271 .000000 5 N 3.763258 2.862108 2.848437 1.380063 .000000 6 H 4.867036 4.090977 3.684292 1.014233 1.938918 7 H 4.957455 4.059291 3.606159 1.012834 1.944459 8 H 3.160129 2.390200 2.523216 1.941168 1.017761 9 H 3.421697 2.467384 2.540979 1.943590 1.013924 6 7 8 9 6 H .000000 7 H 1.615942 .000000 8 H 2.277957 2.774993 .000000 9 H 2.772183 2.234388 1.614741 .000000 Stoichiometry H6N2O Framework group C1[X(H6N2O)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 2.810252 -.271130 -.327542 2 8 1.946312 -.063193 .038872 3 1 1.519649 -.920710 .129213 4 7 -1.404966 -.527306 -.010711 5 7 -.807115 .716537 -.009297 6 1 -2.023766 -.561069 -.813590 7 1 -2.006827 -.580836 .802142 8 1 -.150257 .734430 -.786507 9 1 -.234983 .780237 .825358 ---------------------------------------------------------- Rotational constants (GHZ): 30.3563172 4.2582393 3.8939018 Isotopes: H-1,O-16,H-1,N-14,N-14,H-1,H-1,H-1,H-1 Standard basis: VSTO-3G (5D, 7F) There are 18 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 18 basis functions 54 primitive gaussians 11 alpha electrons 11 beta electrons nuclear repulsion energy 52.7352138168 Hartrees. Initial guess read from the read-write file: RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated. Closed-shell calculation: 11 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 9.47D-01 DiagD=T ESCF= 88.352460 Diff= 4.50D+00 RMSDP= 3.69D-01. It= 2 PL= 6.68D-02 DiagD=T ESCF= -15.540597 Diff=-1.04D+01 RMSDP= 1.25D-02. It= 3 PL= 2.04D-02 DiagD=F ESCF= -20.786605 Diff=-5.25D-01 RMSDP= 5.33D-03. It= 4 PL= 3.54D-03 DiagD=F ESCF= -21.392064 Diff=-6.05D-02 RMSDP= 9.59D-04. It= 5 PL= 2.00D-03 DiagD=F ESCF= -21.234850 Diff= 1.57D-02 RMSDP= 5.08D-04. 3-point extrapolation. It= 6 PL= 1.14D-03 DiagD=F ESCF= -21.239874 Diff=-5.02D-04 RMSDP= 6.30D-04. It= 7 PL= 7.45D-03 DiagD=F ESCF= -21.276044 Diff=-3.62D-03 RMSDP= 1.43D-03. It= 8 PL= 3.22D-03 DiagD=F ESCF= -21.224898 Diff= 5.11D-03 RMSDP= 7.85D-04. It= 9 PL= 1.84D-03 DiagD=F ESCF= -21.236764 Diff=-1.19D-03 RMSDP= 9.86D-04. It= 10 PL= 1.18D-04 DiagD=F ESCF= -21.248705 Diff=-1.19D-03 RMSDP= 2.22D-05. It= 11 PL= 6.41D-05 DiagD=F ESCF= -21.242019 Diff= 6.69D-04 RMSDP= 1.20D-05. It= 12 PL= 3.80D-05 DiagD=F ESCF= -21.242022 Diff=-2.73D-07 RMSDP= 1.66D-05. It= 13 PL= 5.64D-06 DiagD=F ESCF= -21.242025 Diff=-3.15D-07 RMSDP= 1.19D-06. It= 14 PL= 3.27D-06 DiagD=F ESCF= -21.242023 Diff= 1.83D-07 RMSDP= 6.15D-07. Energy= -.078064515915 NIter= 15. Dipole moment= .312237 -.645526 -.122858 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 .000370923 .000106907 .000203271 2 8 -.000199585 .000003835 .000401313 3 1 .000389738 -.000211578 -.000623443 4 7 -.001374937 -.000478251 -.000743105 5 7 .000859636 -.001682331 .000480707 6 1 -.000027016 -.000091280 -.000257392 7 1 .000088051 .000607747 .000325066 8 1 .000427141 .001317121 .000795069 9 1 -.000533952 .000427830 -.000581486 ------------------------------------------------------------------- Cartesian Forces: Max .001682331 RMS .000648702 Internal Forces: Max .001642796 RMS .000574663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 19 out of a maximum of 39 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 12 14 16 15 17 18 19 Trust test= 1.02D+00 RLast= 1.07D-01 DXMaxT set to 3.54D-01 Eigenvalues --- .00129 .00347 .01630 .02143 .03744 Eigenvalues --- .05171 .07193 .10428 .11719 .14987 Eigenvalues --- .16898 .17657 .21894 .27491 .35740 Eigenvalues --- .36769 .40079 .49671 .57663 .58486 Eigenvalues --- .767121000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.64399216D-05. Quartic linear search produced a step of .00505. Iteration 1 RMS(Cart)= .01335105 RMS(Int)= .00006098 Iteration 2 RMS(Cart)= .00006690 RMS(Int)= .00002012 Iteration 3 RMS(Cart)= .00000080 RMS(Int)= .00002012 TrRot= .000000 .000000 .000000 .000000 .000000 .000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81639 -.00033 .00002 .00006 .00008 1.81647 R2 1.81801 -.00014 .00000 -.00007 -.00008 1.81793 R3 5.58276 -.00019 .00015 -.02846 -.02831 5.55445 R4 2.60794 -.00069 .00008 -.00046 -.00038 2.60756 R5 1.91662 -.00008 -.00003 -.00042 -.00045 1.91617 R6 1.91398 .00065 -.00005 .00062 .00057 1.91455 R7 1.92329 -.00156 .00007 -.00106 -.00099 1.92230 R8 1.91604 .00076 -.00001 .00206 .00206 1.91809 A1 1.81480 -.00051 .00003 -.00180 -.00178 1.81302 A2 1.89220 -.00064 -.00019 -.00655 -.00674 1.88546 A3 1.25678 .00164 .00003 .01503 .01507 1.27185 A4 2.26146 -.00024 .00002 -.00254 -.00260 2.25887 A5 1.87038 -.00048 -.00002 .00055 .00055 1.87093 A6 2.14506 -.00021 -.00013 -.00422 -.00440 2.14067 A7 1.87994 -.00072 -.00005 -.00239 -.00241 1.87752 A8 1.84523 .00026 .00011 .00246 .00254 1.84776 A9 1.86989 .00046 .00000 .00224 .00224 1.87213 A10 1.87750 .00052 -.00006 .00280 .00274 1.88024 A11 1.83728 -.00041 -.00004 -.00158 -.00163 1.83566 D1 3.60343 -.00005 .00013 -.00204 -.00191 3.60152 D2 -.10080 -.00018 -.00008 .00467 .00459 -.09622 D3 1.60454 .00053 -.00010 .01783 .01771 1.62225 D4 -1.84331 -.00034 -.00007 -.00238 -.00243 -1.84574 D5 .97585 .00002 .00015 .00416 .00432 .98017 D6 -1.23934 -.00005 .00012 .00481 .00492 -1.23442 D7 3.06546 .00023 .00003 .00285 .00288 3.06834 D8 5.29117 .00003 .00023 .00361 .00385 5.29501 D9 3.07598 -.00003 .00020 .00426 .00444 3.08042 D10 1.09759 .00024 .00010 .00230 .00240 1.09999 Item Value Threshold Converged? Maximum Force .001643 .000450 NO RMS Force .000575 .000300 NO Maximum Displacement .028403 .001800 NO RMS Displacement .013342 .001200 NO Predicted change in Energy=-2.822135D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 -1.165210 -.288230 -2.567841 2 8 -.863100 .083801 -1.734600 3 1 .094349 .001294 -1.778708 4 7 1.122362 -.146105 .970997 5 7 -.233153 .097412 1.056418 6 1 1.317263 -.960494 1.542807 7 1 1.600827 .627089 1.417860 8 1 -.705949 -.644521 .545757 9 1 -.428346 .945572 .534140 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H .000000 2 O .961232 .000000 3 H 1.514280 .962009 .000000 4 N 4.216226 3.363803 2.939289 .000000 5 N 3.762008 2.861259 2.855598 1.379861 .000000 6 H 4.848922 4.072583 3.667836 1.013994 1.938950 7 H 4.937062 4.037834 3.588752 1.013135 1.942853 8 H 3.167390 2.398996 2.541790 1.942156 1.017239 9 H 3.418702 2.465531 2.552281 1.946098 1.015012 6 7 8 9 6 H .000000 7 H 1.617542 .000000 8 H 2.277572 2.774666 .000000 9 H 2.774463 2.236053 1.614185 .000000 Stoichiometry H6N2O Framework group C1[X(H6N2O)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 2.803899 -.264236 -.327918 2 8 1.938656 -.062895 .039213 3 1 1.518086 -.923899 .124383 4 7 -1.391851 -.532325 -.011092 5 7 -.812936 .720220 -.008453 6 1 -2.010663 -.574884 -.813241 7 1 -1.990283 -.594454 .804054 8 1 -.160270 .752800 -.788030 9 1 -.236511 .792567 .823863 ---------------------------------------------------------- Rotational constants (GHZ): 29.9404880 4.2948759 3.9175857 Isotopes: H-1,O-16,H-1,N-14,N-14,H-1,H-1,H-1,H-1 Standard basis: VSTO-3G (5D, 7F) There are 18 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 18 basis functions 54 primitive gaussians 11 alpha electrons 11 beta electrons nuclear repulsion energy 52.7711828387 Hartrees. Initial guess read from the read-write file: RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated. Closed-shell calculation: 11 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 9.47D-01 DiagD=T ESCF= 88.013468 Diff= 4.47D+00 RMSDP= 3.69D-01. It= 2 PL= 6.68D-02 DiagD=T ESCF= -15.570510 Diff=-1.04D+01 RMSDP= 1.25D-02. It= 3 PL= 2.04D-02 DiagD=F ESCF= -20.801315 Diff=-5.23D-01 RMSDP= 5.34D-03. It= 4 PL= 3.75D-03 DiagD=F ESCF= -21.406700 Diff=-6.05D-02 RMSDP= 9.61D-04. It= 5 PL= 2.11D-03 DiagD=F ESCF= -21.248102 Diff= 1.59D-02 RMSDP= 5.10D-04. 3-point extrapolation. It= 6 PL= 1.19D-03 DiagD=F ESCF= -21.253121 Diff=-5.02D-04 RMSDP= 6.36D-04. It= 7 PL= 7.60D-03 DiagD=F ESCF= -21.288169 Diff=-3.50D-03 RMSDP= 1.42D-03. It= 8 PL= 3.31D-03 DiagD=F ESCF= -21.238489 Diff= 4.97D-03 RMSDP= 7.81D-04. It= 9 PL= 1.88D-03 DiagD=F ESCF= -21.250109 Diff=-1.16D-03 RMSDP= 9.83D-04. It= 10 PL= 6.14D-05 DiagD=F ESCF= -21.261871 Diff=-1.18D-03 RMSDP= 1.44D-05. It= 11 PL= 3.01D-05 DiagD=F ESCF= -21.255288 Diff= 6.58D-04 RMSDP= 6.91D-06. It= 12 PL= 1.74D-05 DiagD=F ESCF= -21.255289 Diff=-9.78D-08 RMSDP= 7.74D-06. Energy= -.078113272634 NIter= 13. Dipole moment= .316564 -.641817 -.128169 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 .000194201 .000137319 .000240908 2 8 -.000161284 -.000099884 .000188346 3 1 .000462522 -.000136587 -.000341799 4 7 -.001533978 .000163631 -.001160592 5 7 .000078265 -.000981600 .000452399 6 1 .000010380 -.000031833 -.000043837 7 1 .000247750 .000212429 .000336040 8 1 .000587076 .000971123 .000553874 9 1 .000115067 -.000234599 -.000225339 ------------------------------------------------------------------- Cartesian Forces: Max .001533978 RMS .000522554 Internal Forces: Max .001259261 RMS .000430562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 20 out of a maximum of 39 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 12 14 16 15 17 18 19 20 Trust test= 1.73D+00 RLast= 3.97D-02 DXMaxT set to 3.54D-01 Eigenvalues --- .00120 .00334 .00561 .01638 .03542 Eigenvalues --- .05362 .07215 .10340 .11646 .15343 Eigenvalues --- .16854 .17911 .24425 .26697 .35721 Eigenvalues --- .39785 .41409 .47515 .57830 .58035 Eigenvalues --- .763421000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.05281927D-04. Quartic linear search produced a step of 2.63167. Iteration 1 RMS(Cart)= .06387466 RMS(Int)= .00129378 Iteration 2 RMS(Cart)= .00145072 RMS(Int)= .00059777 Iteration 3 RMS(Cart)= .00007245 RMS(Int)= .00059609 Iteration 4 RMS(Cart)= .00000381 RMS(Int)= .00059608 TrRot= .000000 .000000 .000000 .000000 .000000 .000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81647 -.00032 .00020 -.00034 -.00014 1.81633 R2 1.81793 -.00001 -.00020 .00045 .00025 1.81818 R3 5.55445 -.00026 -.07451 -.07773 -.15225 5.40220 R4 2.60756 -.00076 -.00100 .00107 .00007 2.60763 R5 1.91617 .00000 -.00119 -.00031 -.00149 1.91468 R6 1.91455 .00043 .00150 .00025 .00175 1.91630 R7 1.92230 -.00126 -.00260 -.00147 -.00407 1.91824 R8 1.91809 -.00010 .00541 -.00206 .00335 1.92144 A1 1.81302 -.00017 -.00468 .00164 -.00304 1.80998 A2 1.88546 -.00062 -.01773 -.01416 -.03189 1.85357 A3 1.27185 .00123 .03967 .03628 .07620 1.34805 A4 2.25887 -.00016 -.00684 -.00407 -.01297 2.24590 A5 1.87093 -.00044 .00146 -.00029 .00171 1.87264 A6 2.14067 -.00006 -.01158 -.00695 -.02018 2.12048 A7 1.87752 -.00031 -.00635 .00387 -.00187 1.87565 A8 1.84776 .00003 .00667 -.00164 .00395 1.85172 A9 1.87213 -.00002 .00589 -.00231 .00358 1.87570 A10 1.88024 -.00030 .00722 -.00988 -.00267 1.87757 A11 1.83566 -.00005 -.00428 -.00356 -.00786 1.82780 D1 3.60152 -.00006 -.00503 -.00688 -.01191 3.58960 D2 -.09622 -.00001 .01207 .01760 .02955 -.06667 D3 1.62225 .00040 .04661 .04648 .09255 1.71480 D4 -1.84574 -.00038 -.00638 -.01003 -.01575 -1.86149 D5 .98017 -.00009 .01138 .00114 .01273 .99290 D6 -1.23442 -.00018 .01295 -.00025 .01225 -1.22218 D7 3.06834 .00014 .00758 -.00006 .00777 3.07610 D8 5.29501 .00012 .01012 .01100 .02133 5.31634 D9 3.08042 .00003 .01169 .00962 .02084 3.10126 D10 1.09999 .00035 .00632 .00980 .01636 1.11635 Item Value Threshold Converged? Maximum Force .001259 .000450 NO RMS Force .000431 .000300 NO Maximum Displacement .139043 .001800 NO RMS Displacement .063589 .001200 NO Predicted change in Energy=-1.041739D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 -1.130924 -.276774 -2.541668 2 8 -.809685 .088954 -1.712888 3 1 .144415 -.021470 -1.769621 4 7 1.094598 -.145409 .923722 5 7 -.253366 .100440 1.087031 6 1 1.321097 -.962535 1.478323 7 1 1.598155 .627994 1.343955 8 1 -.758126 -.641151 .611995 9 1 -.477600 .942470 .563051 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H .000000 2 O .961160 .000000 3 H 1.512523 .962142 .000000 4 N 4.120574 3.260817 2.858724 .000000 5 N 3.752314 2.854675 2.886789 1.379897 .000000 6 H 4.758467 3.978654 3.580408 1.013203 1.939577 7 H 4.833689 3.928428 3.497073 1.014060 1.942280 8 H 3.196458 2.437374 2.621198 1.943070 1.015087 9 H 3.398922 2.453297 2.599508 1.945602 1.016784 6 7 8 9 6 H .000000 7 H 1.620061 .000000 8 H 2.275298 2.774627 .000000 9 H 2.775262 2.239970 1.609020 .000000 Stoichiometry H6N2O Framework group C1[X(H6N2O)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 2.771194 -.221360 -.328296 2 8 1.898734 -.059856 .041243 3 1 1.507342 -.937237 .093518 4 7 -1.323742 -.555409 -.013581 5 7 -.841932 .737600 -.003360 6 1 -1.944335 -.639309 -.810076 7 1 -1.905266 -.670051 .809223 8 1 -.210266 .833670 -.792138 9 1 -.248822 .837797 .816414 ---------------------------------------------------------- Rotational constants (GHZ): 28.1451916 4.4920503 4.0453496 Isotopes: H-1,O-16,H-1,N-14,N-14,H-1,H-1,H-1,H-1 Standard basis: VSTO-3G (5D, 7F) There are 18 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 18 basis functions 54 primitive gaussians 11 alpha electrons 11 beta electrons nuclear repulsion energy 52.9922789932 Hartrees. Initial guess read from the read-write file: RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated. Closed-shell calculation: 11 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 9.46D-01 DiagD=T ESCF= 88.929253 Diff= 4.56D+00 RMSDP= 3.69D-01. It= 2 PL= 6.67D-02 DiagD=T ESCF= -15.185504 Diff=-1.04D+01 RMSDP= 1.31D-02. It= 3 PL= 2.06D-02 DiagD=F ESCF= -20.743620 Diff=-5.56D-01 RMSDP= 6.05D-03. It= 4 PL= 5.53D-03 DiagD=F ESCF= -21.484546 Diff=-7.41D-02 RMSDP= 1.05D-03. It= 5 PL= 3.04D-03 DiagD=F ESCF= -21.281523 Diff= 2.03D-02 RMSDP= 5.57D-04. 3-point extrapolation. It= 6 PL= 1.69D-03 DiagD=F ESCF= -21.287402 Diff=-5.88D-04 RMSDP= 6.90D-04. It= 7 PL= 1.08D-02 DiagD=F ESCF= -21.330741 Diff=-4.33D-03 RMSDP= 1.58D-03. It= 8 PL= 4.76D-03 DiagD=F ESCF= -21.269498 Diff= 6.12D-03 RMSDP= 8.67D-04. It= 9 PL= 2.67D-03 DiagD=F ESCF= -21.283602 Diff=-1.41D-03 RMSDP= 1.09D-03. It= 10 PL= 5.92D-05 DiagD=F ESCF= -21.297946 Diff=-1.43D-03 RMSDP= 1.84D-05. It= 11 PL= 3.74D-05 DiagD=F ESCF= -21.289959 Diff= 7.99D-04 RMSDP= 9.98D-06. It= 12 PL= 2.27D-05 DiagD=F ESCF= -21.289961 Diff=-1.87D-07 RMSDP= 1.50D-05. It= 13 PL= 3.17D-06 DiagD=F ESCF= -21.289963 Diff=-2.46D-07 RMSDP= 1.03D-06. It= 14 PL= 1.59D-06 DiagD=F ESCF= -21.289962 Diff= 1.49D-07 RMSDP= 4.44D-07. Energy= -.078240690471 NIter= 15. Dipole moment= .336025 -.627716 -.156579 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -.000073102 .000153767 .000200574 2 8 -.000164513 -.000239927 -.000215225 3 1 .000369581 .000014750 .000322450 4 7 -.001449912 .000825900 -.001351341 5 7 -.000034834 .001338865 -.000033301 6 1 .000163792 -.000112555 .000453458 7 1 -.000012007 -.000599392 .000240213 8 1 .000516925 -.000759238 -.000150672 9 1 .000684071 -.000622170 .000533845 ------------------------------------------------------------------- Cartesian Forces: Max .001449912 RMS .000593637 Internal Forces: Max .001264961 RMS .000438815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 21 out of a maximum of 39 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 12 14 16 15 17 18 19 20 21 Trust test= 1.22D+00 RLast= 2.05D-01 DXMaxT set to 5.00D-01 Eigenvalues --- .00112 .00334 .00422 .01643 .03829 Eigenvalues --- .05385 .07554 .10335 .11650 .15343 Eigenvalues --- .16914 .18423 .24690 .25621 .35736 Eigenvalues --- .39867 .42491 .48849 .57949 .58179 Eigenvalues --- .768961000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.40412955D-05. Quartic linear search produced a step of .19722. Iteration 1 RMS(Cart)= .01960507 RMS(Int)= .00018644 Iteration 2 RMS(Cart)= .00015796 RMS(Int)= .00015499 Iteration 3 RMS(Cart)= .00000240 RMS(Int)= .00015499 TrRot= .000000 .000000 .000000 .000000 .000000 .000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81633 -.00021 -.00003 -.00046 -.00049 1.81584 R2 1.81818 .00023 .00005 .00036 .00041 1.81859 R3 5.40220 -.00034 -.03003 -.02702 -.05705 5.34516 R4 2.60763 -.00111 .00001 -.00074 -.00073 2.60690 R5 1.91468 .00038 -.00029 .00108 .00078 1.91546 R6 1.91630 -.00036 .00034 -.00072 -.00038 1.91592 R7 1.91824 .00037 -.00080 .00074 -.00006 1.91818 R8 1.92144 -.00094 .00066 -.00138 -.00072 1.92073 A1 1.80998 .00028 -.00060 .00044 -.00016 1.80982 A2 1.85357 -.00020 -.00629 -.00249 -.00878 1.84480 A3 1.34805 .00002 .01503 .00930 .02436 1.37240 A4 2.24590 .00008 -.00256 .00000 -.00310 2.24279 A5 1.87264 -.00006 .00034 .00002 .00047 1.87311 A6 2.12048 .00024 -.00398 .00042 -.00400 2.11648 A7 1.87565 .00011 -.00037 -.00077 -.00101 1.87464 A8 1.85172 -.00031 .00078 -.00378 -.00328 1.84844 A9 1.87570 -.00126 .00071 -.00447 -.00376 1.87194 A10 1.87757 -.00059 -.00053 -.00040 -.00092 1.87665 A11 1.82780 .00068 -.00155 .00296 .00141 1.82921 D1 3.58960 -.00008 -.00235 -.00564 -.00799 3.58161 D2 -.06667 .00003 .00583 -.00459 .00122 -.06546 D3 1.71480 -.00004 .01825 .00260 .02069 1.73550 D4 -1.86149 -.00008 -.00311 -.00901 -.01194 -1.87343 D5 .99290 -.00008 .00251 -.00020 .00237 .99527 D6 -1.22218 -.00017 .00242 -.00223 .00005 -1.22212 D7 3.07610 .00017 .00153 .00248 .00409 3.08019 D8 5.31634 .00001 .00421 -.00131 .00295 5.31929 D9 3.10126 -.00008 .00411 -.00334 .00064 3.10190 D10 1.11635 .00026 .00323 .00137 .00467 1.12102 Item Value Threshold Converged? Maximum Force .001265 .000450 NO RMS Force .000439 .000300 NO Maximum Displacement .043110 .001800 NO RMS Displacement .019538 .001200 NO Predicted change in Energy=-1.530649D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 -1.122066 -.275671 -2.536046 2 8 -.798111 .083752 -1.705864 3 1 .155746 -.029087 -1.765504 4 7 1.080910 -.147215 .904840 5 7 -.263011 .100516 1.093413 6 1 1.317174 -.964944 1.455221 7 1 1.592540 .623865 1.319064 8 1 -.774378 -.641968 .626979 9 1 -.495007 .942254 .573091 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H .000000 2 O .960902 .000000 3 H 1.512396 .962358 .000000 4 N 4.087700 3.224878 2.828536 .000000 5 N 3.748661 2.850011 2.892328 1.379512 .000000 6 H 4.728128 3.945459 3.549339 1.013617 1.939870 7 H 4.800013 3.893215 3.464864 1.013860 1.941104 8 H 3.203090 2.443233 2.639077 1.940124 1.015056 9 H 3.397539 2.454085 2.614576 1.944354 1.016405 6 7 8 9 6 H .000000 7 H 1.618233 .000000 8 H 2.272639 2.771934 .000000 9 H 2.774807 2.239576 1.609568 .000000 Stoichiometry H6N2O Framework group C1[X(H6N2O)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 2.760695 -.210782 -.322909 2 8 1.884546 -.057445 .040662 3 1 1.501351 -.938779 .091114 4 7 -1.300083 -.562452 -.013554 5 7 -.850759 .741790 -.002805 6 1 -1.920778 -.661260 -.808787 7 1 -1.879298 -.690526 .808650 8 1 -.224355 .850964 -.794031 9 1 -.258087 .854573 .815179 ---------------------------------------------------------- Rotational constants (GHZ): 27.6844031 4.5643387 4.0935041 Isotopes: H-1,O-16,H-1,N-14,N-14,H-1,H-1,H-1,H-1 Standard basis: VSTO-3G (5D, 7F) There are 18 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 18 basis functions 54 primitive gaussians 11 alpha electrons 11 beta electrons nuclear repulsion energy 53.0891502205 Hartrees. Initial guess read from the read-write file: RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated. Closed-shell calculation: 11 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 9.47D-01 DiagD=T ESCF= 87.882160 Diff= 4.45D+00 RMSDP= 3.69D-01. It= 2 PL= 6.67D-02 DiagD=T ESCF= -15.600401 Diff=-1.03D+01 RMSDP= 1.26D-02. It= 3 PL= 2.03D-02 DiagD=F ESCF= -20.840604 Diff=-5.24D-01 RMSDP= 5.36D-03. It= 4 PL= 4.69D-03 DiagD=F ESCF= -21.449697 Diff=-6.09D-02 RMSDP= 9.53D-04. It= 5 PL= 2.59D-03 DiagD=F ESCF= -21.288421 Diff= 1.61D-02 RMSDP= 5.05D-04. 3-point extrapolation. It= 6 PL= 1.45D-03 DiagD=F ESCF= -21.293327 Diff=-4.91D-04 RMSDP= 6.26D-04. It= 7 PL= 9.32D-03 DiagD=F ESCF= -21.329133 Diff=-3.58D-03 RMSDP= 1.43D-03. It= 8 PL= 4.09D-03 DiagD=F ESCF= -21.278501 Diff= 5.06D-03 RMSDP= 7.85D-04. It= 9 PL= 2.30D-03 DiagD=F ESCF= -21.290218 Diff=-1.17D-03 RMSDP= 9.88D-04. It= 10 PL= 4.64D-05 DiagD=F ESCF= -21.302072 Diff=-1.19D-03 RMSDP= 1.39D-05. It= 11 PL= 2.63D-05 DiagD=F ESCF= -21.295448 Diff= 6.62D-04 RMSDP= 6.84D-06. It= 12 PL= 1.49D-05 DiagD=F ESCF= -21.295449 Diff=-9.33D-08 RMSDP= 8.71D-06. Energy= -.078260859279 NIter= 13. Dipole moment= .341704 -.624689 -.155189 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -.000134922 .000071283 .000019770 2 8 -.000053120 -.000156982 -.000207463 3 1 .000172897 .000035589 .000399487 4 7 -.000488995 .000711470 -.000562761 5 7 -.000217871 .000746185 -.000082124 6 1 -.000026150 -.000141938 .000192316 7 1 .000247773 -.000249607 .000106051 8 1 .000012866 -.000597299 -.000180448 9 1 .000487523 -.000418701 .000315171 ------------------------------------------------------------------- Cartesian Forces: Max .000746185 RMS .000336238 Internal Forces: Max .000619382 RMS .000250908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 22 out of a maximum of 39 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 12 14 16 15 17 18 19 20 21 22 Trust test= 1.32D+00 RLast= 6.83D-02 DXMaxT set to 5.00D-01 Eigenvalues --- .00112 .00334 .00409 .01645 .03793 Eigenvalues --- .05404 .07570 .10793 .12065 .15284 Eigenvalues --- .16921 .17890 .24122 .25521 .35919 Eigenvalues --- .39956 .40632 .47640 .57724 .58130 Eigenvalues --- .744431000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.62416036D-06. Quartic linear search produced a step of .30449. Iteration 1 RMS(Cart)= .00607134 RMS(Int)= .00002517 Iteration 2 RMS(Cart)= .00002274 RMS(Int)= .00001816 Iteration 3 RMS(Cart)= .00000013 RMS(Int)= .00001816 TrRot= .000000 .000000 .000000 .000000 .000000 .000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81584 .00000 -.00015 -.00008 -.00023 1.81561 R2 1.81859 .00016 .00012 .00018 .00030 1.81889 R3 5.34516 -.00020 -.01737 -.00355 -.02092 5.32423 R4 2.60690 -.00032 -.00022 -.00024 -.00046 2.60644 R5 1.91546 .00021 .00024 .00054 .00078 1.91624 R6 1.91592 -.00002 -.00012 .00049 .00038 1.91630 R7 1.91818 .00051 -.00002 .00056 .00054 1.91872 R8 1.92073 -.00062 -.00022 -.00111 -.00133 1.91940 A1 1.80982 .00027 -.00005 .00047 .00042 1.81025 A2 1.84480 .00013 -.00267 .00346 .00078 1.84558 A3 1.37240 -.00022 .00742 -.00089 .00651 1.37892 A4 2.24279 .00000 -.00094 -.00026 -.00126 2.24153 A5 1.87311 -.00009 .00014 -.00154 -.00138 1.87172 A6 2.11648 .00016 -.00122 .00219 .00091 2.11740 A7 1.87464 .00035 -.00031 .00279 .00248 1.87712 A8 1.84844 -.00015 -.00100 -.00179 -.00282 1.84562 A9 1.87194 -.00045 -.00115 -.00037 -.00151 1.87043 A10 1.87665 -.00050 -.00028 -.00089 -.00117 1.87547 A11 1.82921 .00036 .00043 .00122 .00165 1.83086 D1 3.58161 -.00008 -.00243 -.00597 -.00840 3.57321 D2 -.06546 .00016 .00037 -.00327 -.00289 -.06835 D3 1.73550 -.00012 .00630 -.00591 .00037 1.73587 D4 -1.87343 -.00012 -.00364 -.00589 -.00951 -1.88294 D5 .99527 -.00005 .00072 -.00422 -.00350 .99177 D6 -1.22212 .00000 .00002 -.00376 -.00376 -1.22588 D7 3.08019 .00005 .00124 -.00230 -.00104 3.07915 D8 5.31929 -.00002 .00090 -.00504 -.00414 5.31515 D9 3.10190 .00003 .00019 -.00458 -.00440 3.09749 D10 1.12102 .00008 .00142 -.00312 -.00168 1.11935 Item Value Threshold Converged? Maximum Force .000619 .000450 NO RMS Force .000251 .000300 YES Maximum Displacement .013902 .001800 NO RMS Displacement .006064 .001200 NO Predicted change in Energy=-4.419636D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 -1.117477 -.273902 -2.537462 2 8 -.796434 .079154 -1.703567 3 1 .158050 -.030550 -1.761574 4 7 1.077393 -.146060 .899172 5 7 -.265333 .100929 1.095309 6 1 1.315897 -.964258 1.448650 7 1 1.593334 .622927 1.312428 8 1 -.777854 -.640529 .627886 9 1 -.498412 .944574 .579960 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H .000000 2 O .960780 .000000 3 H 1.512677 .962517 .000000 4 N 4.079737 3.214996 2.817464 .000000 5 N 3.750157 2.848903 2.891076 1.379270 .000000 6 H 4.720910 3.935368 3.538073 1.014031 1.939010 7 H 4.793168 3.886246 3.454933 1.014060 1.942747 8 H 3.204557 2.440074 2.637709 1.939081 1.015343 9 H 3.403857 2.460135 2.620037 1.942818 1.015701 6 7 8 9 6 H .000000 7 H 1.616999 .000000 8 H 2.272058 2.772626 .000000 9 H 2.773082 2.239502 1.610260 .000000 Stoichiometry H6N2O Framework group C1[X(H6N2O)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 2.759882 -.211489 -.315835 2 8 1.880871 -.056289 .039623 3 1 1.497330 -.937478 .092938 4 7 -1.293292 -.564313 -.013271 5 7 -.853314 .742861 -.003263 6 1 -1.913040 -.666761 -.809309 7 1 -1.874501 -.697632 .806936 8 1 -.224641 .853530 -.792848 9 1 -.265751 .860314 .816873 ---------------------------------------------------------- Rotational constants (GHZ): 27.5749157 4.5839673 4.1064399 Isotopes: H-1,O-16,H-1,N-14,N-14,H-1,H-1,H-1,H-1 Standard basis: VSTO-3G (5D, 7F) There are 18 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 18 basis functions 54 primitive gaussians 11 alpha electrons 11 beta electrons nuclear repulsion energy 53.1165798851 Hartrees. Initial guess read from the read-write file: RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated. Closed-shell calculation: 11 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 9.49D-01 DiagD=T ESCF= 87.933298 Diff= 4.46D+00 RMSDP= 3.69D-01. It= 2 PL= 6.67D-02 DiagD=T ESCF= -15.649773 Diff=-1.04D+01 RMSDP= 1.25D-02. It= 3 PL= 2.02D-02 DiagD=F ESCF= -20.853145 Diff=-5.20D-01 RMSDP= 5.27D-03. It= 4 PL= 4.43D-03 DiagD=F ESCF= -21.445452 Diff=-5.92D-02 RMSDP= 9.40D-04. It= 5 PL= 2.45D-03 DiagD=F ESCF= -21.290123 Diff= 1.55D-02 RMSDP= 4.97D-04. 3-point extrapolation. It= 6 PL= 1.37D-03 DiagD=F ESCF= -21.294919 Diff=-4.80D-04 RMSDP= 6.15D-04. It= 7 PL= 8.98D-03 DiagD=F ESCF= -21.330837 Diff=-3.59D-03 RMSDP= 1.42D-03. It= 8 PL= 3.93D-03 DiagD=F ESCF= -21.280136 Diff= 5.07D-03 RMSDP= 7.80D-04. It= 9 PL= 2.22D-03 DiagD=F ESCF= -21.291807 Diff=-1.17D-03 RMSDP= 9.79D-04. It= 10 PL= 5.46D-05 DiagD=F ESCF= -21.303528 Diff=-1.17D-03 RMSDP= 1.57D-05. It= 11 PL= 2.80D-05 DiagD=F ESCF= -21.296972 Diff= 6.56D-04 RMSDP= 7.51D-06. It= 12 PL= 1.58D-05 DiagD=F ESCF= -21.296974 Diff=-1.16D-07 RMSDP= 8.44D-06. Energy= -.078266462779 NIter= 13. Dipole moment= .342385 -.625782 -.146843 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -.000112477 .000024009 -.000065062 2 8 .000039171 -.000086579 -.000122928 3 1 .000021657 .000023198 .000350744 4 7 .000249891 .000180729 .000006201 5 7 -.000114730 .000516458 .000053742 6 1 -.000011879 -.000133368 -.000085228 7 1 -.000113707 -.000102929 -.000037527 8 1 -.000066731 -.000348151 -.000137523 9 1 .000108805 -.000073367 .000037581 ------------------------------------------------------------------- Cartesian Forces: Max .000516458 RMS .000167430 Internal Forces: Max .000351228 RMS .000122571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 23 out of a maximum of 39 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 12 14 16 15 17 18 19 20 21 22 23 Trust test= 1.27D+00 RLast= 2.73D-02 DXMaxT set to 5.00D-01 Eigenvalues --- .00114 .00309 .00415 .01571 .03611 Eigenvalues --- .05476 .07455 .10928 .11708 .16299 Eigenvalues --- .16884 .18427 .22445 .25818 .35648 Eigenvalues --- .38420 .40133 .45607 .57371 .58080 Eigenvalues --- .811931000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.22841236D-06. Quartic linear search produced a step of .30784. Iteration 1 RMS(Cart)= .00297357 RMS(Int)= .00001770 Iteration 2 RMS(Cart)= .00001627 RMS(Int)= .00000157 Iteration 3 RMS(Cart)= .00000017 RMS(Int)= .00000157 TrRot= .000000 .000000 .000000 .000000 .000000 .000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81561 .00009 -.00007 .00002 -.00005 1.81556 R2 1.81889 .00005 .00009 .00005 .00014 1.81903 R3 5.32423 -.00014 -.00644 .00272 -.00372 5.32052 R4 2.60644 .00008 -.00014 .00010 -.00004 2.60640 R5 1.91624 .00006 .00024 .00026 .00050 1.91674 R6 1.91630 -.00015 .00012 -.00030 -.00018 1.91612 R7 1.91872 .00035 .00017 .00028 .00045 1.91917 R8 1.91940 -.00010 -.00041 -.00028 -.00069 1.91871 A1 1.81025 .00017 .00013 .00047 .00060 1.81085 A2 1.84558 .00020 .00024 .00240 .00264 1.84822 A3 1.37892 -.00021 .00200 -.00271 -.00071 1.37821 A4 2.24153 -.00006 -.00039 .00029 -.00010 2.24143 A5 1.87172 .00012 -.00043 .00059 .00016 1.87189 A6 2.11740 .00007 .00028 .00170 .00198 2.11937 A7 1.87712 .00000 .00076 -.00071 .00005 1.87718 A8 1.84562 .00003 -.00087 -.00062 -.00149 1.84413 A9 1.87043 -.00020 -.00047 -.00102 -.00149 1.86894 A10 1.87547 -.00012 -.00036 .00010 -.00026 1.87521 A11 1.83086 .00012 .00051 .00024 .00074 1.83160 D1 3.57321 -.00007 -.00259 -.00421 -.00679 3.56642 D2 -.06835 -.00006 -.00089 -.00629 -.00718 -.07553 D3 1.73587 -.00007 .00011 -.00763 -.00751 1.72835 D4 -1.88294 .00006 -.00293 -.00380 -.00673 -1.88967 D5 .99177 -.00004 -.00108 -.00078 -.00186 .98991 D6 -1.22588 .00008 -.00116 -.00043 -.00158 -1.22747 D7 3.07915 -.00001 -.00032 .00035 .00003 3.07918 D8 5.31515 -.00002 -.00128 -.00063 -.00190 5.31325 D9 3.09749 .00010 -.00136 -.00027 -.00162 3.09587 D10 1.11935 .00000 -.00052 .00050 -.00001 1.11933 Item Value Threshold Converged? Maximum Force .000351 .000450 YES RMS Force .000123 .000300 YES Maximum Displacement .009345 .001800 NO RMS Displacement .002968 .001200 NO Predicted change in Energy=-1.440751D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 -1.115529 -.272185 -2.540758 2 8 -.798423 .075081 -1.702965 3 1 .156939 -.028341 -1.759259 4 7 1.077891 -.144843 .898803 5 7 -.264705 .102521 1.095197 6 1 1.316393 -.963566 1.447985 7 1 1.594197 .622923 1.313639 8 1 -.776387 -.638510 .625671 9 1 -.496869 .947056 .581613 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H .000000 2 O .960753 .000000 3 H 1.513068 .962591 .000000 4 N 4.081407 3.215294 2.815496 .000000 5 N 3.752929 2.848741 2.888396 1.379247 .000000 6 H 4.722533 3.934427 3.536296 1.014293 1.939297 7 H 4.795853 3.889044 3.454354 1.013965 1.942692 8 H 3.205540 2.435621 2.632735 1.938209 1.015579 9 H 3.408590 2.463853 2.618882 1.942349 1.015336 6 7 8 9 6 H .000000 7 H 1.616221 .000000 8 H 2.271912 2.772035 .000000 9 H 2.772904 2.239081 1.610618 .000000 Stoichiometry H6N2O Framework group C1[X(H6N2O)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 2.762317 -.216110 -.309140 2 8 1.881021 -.055795 .038225 3 1 1.495263 -.935641 .098565 4 7 -1.293406 -.564247 -.012836 5 7 -.853164 .742822 -.003815 6 1 -1.911787 -.667874 -.810117 7 1 -1.877469 -.695881 .805496 8 1 -.221791 .850405 -.791974 9 1 -.268710 .861431 .817923 ---------------------------------------------------------- Rotational constants (GHZ): 27.5959819 4.5832191 4.1059548 Isotopes: H-1,O-16,H-1,N-14,N-14,H-1,H-1,H-1,H-1 Standard basis: VSTO-3G (5D, 7F) There are 18 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 18 basis functions 54 primitive gaussians 11 alpha electrons 11 beta electrons nuclear repulsion energy 53.1181820330 Hartrees. Initial guess read from the read-write file: RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated. Closed-shell calculation: 11 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 9.51D-01 DiagD=T ESCF= 87.991613 Diff= 4.46D+00 RMSDP= 3.69D-01. It= 2 PL= 6.67D-02 DiagD=T ESCF= -15.662726 Diff=-1.04D+01 RMSDP= 1.25D-02. It= 3 PL= 2.02D-02 DiagD=F ESCF= -20.856965 Diff=-5.19D-01 RMSDP= 5.23D-03. It= 4 PL= 4.29D-03 DiagD=F ESCF= -21.444013 Diff=-5.87D-02 RMSDP= 9.35D-04. It= 5 PL= 2.38D-03 DiagD=F ESCF= -21.290725 Diff= 1.53D-02 RMSDP= 4.94D-04. 3-point extrapolation. It= 6 PL= 1.33D-03 DiagD=F ESCF= -21.295475 Diff=-4.75D-04 RMSDP= 6.09D-04. It= 7 PL= 8.81D-03 DiagD=F ESCF= -21.331719 Diff=-3.62D-03 RMSDP= 1.42D-03. It= 8 PL= 3.85D-03 DiagD=F ESCF= -21.280622 Diff= 5.11D-03 RMSDP= 7.80D-04. It= 9 PL= 2.18D-03 DiagD=F ESCF= -21.292337 Diff=-1.17D-03 RMSDP= 9.77D-04. It= 10 PL= 5.97D-05 DiagD=F ESCF= -21.304051 Diff=-1.17D-03 RMSDP= 1.68D-05. It= 11 PL= 2.95D-05 DiagD=F ESCF= -21.297499 Diff= 6.55D-04 RMSDP= 8.03D-06. It= 12 PL= 1.69D-05 DiagD=F ESCF= -21.297500 Diff=-1.33D-07 RMSDP= 8.75D-06. Energy= -.078268397967 NIter= 13. Dipole moment= .342251 -.628254 -.137546 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -.000053387 .000004390 -.000082503 2 8 .000068544 -.000032143 -.000051374 3 1 -.000058634 -.000009743 .000270617 4 7 .000495127 .000077263 .000293276 5 7 -.000030572 .000057259 .000035597 6 1 -.000135188 -.000091585 -.000241719 7 1 -.000062395 .000054330 -.000081257 8 1 -.000191277 -.000165806 -.000044226 9 1 -.000032217 .000106035 -.000098411 ------------------------------------------------------------------- Cartesian Forces: Max .000495127 RMS .000152019 Internal Forces: Max .000237806 RMS .000108509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 24 out of a maximum of 39 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 13 12 14 16 15 17 18 19 20 21 22 23 24 Trust test= 1.34D+00 RLast= 1.56D-02 DXMaxT set to 5.00D-01 Eigenvalues --- .00113 .00272 .00390 .01196 .03392 Eigenvalues --- .05502 .07268 .10778 .11734 .16085 Eigenvalues --- .17049 .20684 .22211 .25721 .36794 Eigenvalues --- .39014 .40668 .45869 .57286 .58299 Eigenvalues --- .855871000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.73241037D-06. Quartic linear search produced a step of .51899. Iteration 1 RMS(Cart)= .00315006 RMS(Int)= .00001951 Iteration 2 RMS(Cart)= .00001980 RMS(Int)= .00000022 Iteration 3 RMS(Cart)= .00000018 RMS(Int)= .00000017 TrRot= .000000 .000000 .000000 .000000 .000000 .000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81556 .00009 -.00003 .00006 .00003 1.81559 R2 1.81903 -.00003 .00007 .00001 .00008 1.81912 R3 5.32052 -.00012 -.00193 -.00514 -.00707 5.31344 R4 2.60640 .00023 -.00002 -.00005 -.00007 2.60633 R5 1.91674 -.00009 .00026 -.00008 .00018 1.91692 R6 1.91612 -.00002 -.00009 .00005 -.00005 1.91607 R7 1.91917 .00024 .00023 .00021 .00044 1.91960 R8 1.91871 .00015 -.00036 -.00010 -.00046 1.91825 A1 1.81085 .00005 .00031 -.00011 .00020 1.81105 A2 1.84822 .00020 .00137 .00231 .00368 1.85190 A3 1.37821 -.00015 -.00037 .00013 -.00024 1.37797 A4 2.24143 -.00012 -.00005 -.00119 -.00124 2.24019 A5 1.87189 .00004 .00008 -.00052 -.00044 1.87145 A6 2.11937 .00002 .00103 .00094 .00196 2.12134 A7 1.87718 .00002 .00003 .00076 .00078 1.87796 A8 1.84413 .00013 -.00077 .00009 -.00068 1.84345 A9 1.86894 .00015 -.00077 .00036 -.00041 1.86854 A10 1.87521 -.00003 -.00014 -.00006 -.00019 1.87502 A11 1.83160 -.00003 .00039 .00024 .00063 1.83223 D1 3.56642 -.00006 -.00353 -.00687 -.01040 3.55602 D2 -.07553 -.00001 -.00373 .00069 -.00303 -.07856 D3 1.72835 -.00008 -.00390 .00014 -.00376 1.72460 D4 -1.88967 .00006 -.00349 -.00022 -.00372 -1.89339 D5 .98991 -.00001 -.00097 -.00106 -.00203 .98788 D6 -1.22747 .00015 -.00082 .00014 -.00068 -1.22815 D7 3.07918 -.00003 .00001 -.00008 -.00006 3.07912 D8 5.31325 -.00004 -.00099 -.00148 -.00247 5.31077 D9 3.09587 .00012 -.00084 -.00028 -.00112 3.09475 D10 1.11933 -.00006 -.00001 -.00050 -.00050 1.11883 Item Value Threshold Converged? Maximum Force .000238 .000450 YES RMS Force .000109 .000300 YES Maximum Displacement .008622 .001800 NO RMS Displacement .003146 .001200 NO Predicted change in Energy=-1.122651D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 -1.112817 -.267895 -2.544629 2 8 -.799729 .071526 -1.702104 3 1 .156160 -.028822 -1.755690 4 7 1.078457 -.143122 .898036 5 7 -.264058 .103844 1.095217 6 1 1.316985 -.962251 1.446776 7 1 1.595501 .623827 1.313400 8 1 -.775589 -.636969 .624685 9 1 -.496152 .949070 .583216 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H .000000 2 O .960770 .000000 3 H 1.513236 .962635 .000000 4 N 4.082792 3.214714 2.811753 .000000 5 N 3.755937 2.848332 2.884763 1.379210 .000000 6 H 4.724127 3.932508 3.531939 1.014388 1.939033 7 H 4.797347 3.890428 3.452096 1.013940 1.943179 8 H 3.208502 2.432384 2.627581 1.938065 1.015810 9 H 3.412432 2.466765 2.617683 1.942007 1.015095 6 7 8 9 6 H .000000 7 H 1.615861 .000000 8 H 2.271675 2.772364 .000000 9 H 2.772426 2.239188 1.611000 .000000 Stoichiometry H6N2O Framework group C1[X(H6N2O)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 2.765050 -.220474 -.300508 2 8 1.880761 -.055337 .036895 3 1 1.492080 -.933724 .100375 4 7 -1.293021 -.564327 -.012380 5 7 -.853144 .742831 -.004231 6 1 -1.910002 -.668691 -.810769 7 1 -1.879034 -.695687 .804569 8 1 -.219859 .849054 -.791337 9 1 -.271170 .862688 .818788 ---------------------------------------------------------- Rotational constants (GHZ): 27.6061630 4.5845316 4.1068120 Isotopes: H-1,O-16,H-1,N-14,N-14,H-1,H-1,H-1,H-1 Standard basis: VSTO-3G (5D, 7F) There are 18 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 18 basis functions 54 primitive gaussians 11 alpha electrons 11 beta electrons nuclear repulsion energy 53.1222486135 Hartrees. Initial guess read from the read-write file: RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated. Closed-shell calculation: 11 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 9.54D-01 DiagD=T ESCF= 87.987172 Diff= 4.46D+00 RMSDP= 3.69D-01. It= 2 PL= 6.67D-02 DiagD=T ESCF= -15.660181 Diff=-1.04D+01 RMSDP= 1.25D-02. It= 3 PL= 2.02D-02 DiagD=F ESCF= -20.856398 Diff=-5.20D-01 RMSDP= 5.24D-03. It= 4 PL= 4.31D-03 DiagD=F ESCF= -21.444977 Diff=-5.89D-02 RMSDP= 9.37D-04. It= 5 PL= 2.39D-03 DiagD=F ESCF= -21.291177 Diff= 1.54D-02 RMSDP= 4.95D-04. 3-point extrapolation. It= 6 PL= 1.34D-03 DiagD=F ESCF= -21.295948 Diff=-4.77D-04 RMSDP= 6.11D-04. It= 7 PL= 8.84D-03 DiagD=F ESCF= -21.332297 Diff=-3.63D-03 RMSDP= 1.43D-03. It= 8 PL= 3.87D-03 DiagD=F ESCF= -21.281046 Diff= 5.13D-03 RMSDP= 7.82D-04. It= 9 PL= 2.18D-03 DiagD=F ESCF= -21.292800 Diff=-1.18D-03 RMSDP= 9.79D-04. It= 10 PL= 5.98D-05 DiagD=F ESCF= -21.304558 Diff=-1.18D-03 RMSDP= 1.68D-05. It= 11 PL= 2.95D-05 DiagD=F ESCF= -21.297981 Diff= 6.58D-04 RMSDP= 8.02D-06. It= 12 PL= 1.70D-05 DiagD=F ESCF= -21.297983 Diff=-1.33D-07 RMSDP= 8.79D-06. Energy= -.078270171608 NIter= 13. Dipole moment= .342039 -.630284 -.129440 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -.000027553 .000005034 -.000066027 2 8 .000086136 -.000017906 -.000058474 3 1 -.000098185 -.000022249 .000220489 4 7 .000615871 -.000094583 .000400266 5 7 -.000011954 -.000107190 .000081440 6 1 -.000121664 -.000096029 -.000312480 7 1 -.000141768 .000136465 -.000090049 8 1 -.000162574 -.000009047 .000017518 9 1 -.000138310 .000205505 -.000192683 ------------------------------------------------------------------- Cartesian Forces: Max .000615871 RMS .000186148 Internal Forces: Max .000307083 RMS .000128948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 25 out of a maximum of 39 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 13 12 14 16 15 17 18 19 20 21 22 23 24 25 Trust test= 1.58D+00 RLast= 1.51D-02 DXMaxT set to 5.00D-01 Eigenvalues --- .00113 .00226 .00385 .00718 .03290 Eigenvalues --- .05531 .06964 .09911 .11768 .15935 Eigenvalues --- .16860 .19969 .23253 .24718 .36886 Eigenvalues --- .39353 .41798 .52315 .57264 .59616 Eigenvalues --- .832701000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.58163502D-06. Quartic linear search produced a step of 1.36492. Iteration 1 RMS(Cart)= .00666557 RMS(Int)= .00009220 Iteration 2 RMS(Cart)= .00009277 RMS(Int)= .00000159 Iteration 3 RMS(Cart)= .00000183 RMS(Int)= .00000087 TrRot= .000000 .000000 .000000 .000000 .000000 .000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81559 .00007 .00004 .00008 .00013 1.81572 R2 1.81912 -.00007 .00011 -.00002 .00010 1.81921 R3 5.31344 -.00008 -.00965 -.00300 -.01265 5.30079 R4 2.60633 .00031 -.00010 .00028 .00019 2.60651 R5 1.91692 -.00012 .00024 -.00007 .00018 1.91709 R6 1.91607 -.00001 -.00007 -.00016 -.00023 1.91584 R7 1.91960 .00008 .00060 .00014 .00073 1.92034 R8 1.91825 .00030 -.00062 .00010 -.00053 1.91773 A1 1.81105 .00002 .00028 .00026 .00053 1.81158 A2 1.85190 .00021 .00502 .00300 .00802 1.85992 A3 1.37797 -.00008 -.00033 -.00061 -.00094 1.37703 A4 2.24019 -.00014 -.00169 -.00148 -.00317 2.23702 A5 1.87145 .00008 -.00060 .00046 -.00014 1.87131 A6 2.12134 -.00002 .00268 .00127 .00395 2.12529 A7 1.87796 -.00011 .00107 -.00064 .00043 1.87839 A8 1.84345 .00019 -.00093 .00050 -.00043 1.84303 A9 1.86854 .00023 -.00056 -.00010 -.00065 1.86789 A10 1.87502 .00007 -.00026 -.00009 -.00035 1.87466 A11 1.83223 -.00010 .00086 -.00025 .00061 1.83284 D1 3.55602 -.00005 -.01419 -.00933 -.02352 3.53250 D2 -.07856 -.00007 -.00414 -.00121 -.00535 -.08390 D3 1.72460 -.00003 -.00513 -.00107 -.00619 1.71840 D4 -1.89339 .00010 -.00507 -.00004 -.00512 -1.89851 D5 .98788 -.00001 -.00277 .00094 -.00183 .98605 D6 -1.22815 .00016 -.00093 .00264 .00171 -1.22643 D7 3.07912 -.00004 -.00008 .00215 .00207 3.08119 D8 5.31077 -.00003 -.00337 .00132 -.00206 5.30872 D9 3.09475 .00014 -.00153 .00302 .00148 3.09623 D10 1.11883 -.00006 -.00069 .00253 .00184 1.12067 Item Value Threshold Converged? Maximum Force .000307 .000450 YES RMS Force .000129 .000300 YES Maximum Displacement .017346 .001800 NO RMS Displacement .006645 .001200 NO Predicted change in Energy=-2.162883D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 -1.108316 -.258278 -2.553214 2 8 -.803282 .063268 -1.700707 3 1 .153500 -.031888 -1.748423 4 7 1.079308 -.140823 .897208 5 7 -.263186 .105865 1.095562 6 1 1.318038 -.960875 1.444654 7 1 1.596927 .625040 1.313564 8 1 -.774582 -.635693 .625217 9 1 -.495487 .950879 .583857 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H .000000 2 O .960836 .000000 3 H 1.513645 .962686 .000000 4 N 4.087164 3.214804 2.805059 .000000 5 N 3.763033 2.848270 2.877648 1.379308 .000000 6 H 4.729037 3.929652 3.523480 1.014482 1.939090 7 H 4.801101 3.893896 3.448305 1.013819 1.943473 8 H 3.218112 2.428845 2.619176 1.937984 1.016198 9 H 3.417431 2.470187 2.612766 1.941644 1.014817 6 7 8 9 6 H .000000 7 H 1.615577 .000000 8 H 2.270744 2.772602 .000000 9 H 2.772119 2.239830 1.611463 .000000 Stoichiometry H6N2O Framework group C1[X(H6N2O)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 2.771509 -.229161 -.281355 2 8 1.880845 -.054492 .033946 3 1 1.485906 -.929736 .102756 4 7 -1.292925 -.564480 -.011443 5 7 -.853268 .742864 -.004632 6 1 -1.906870 -.670668 -.812049 7 1 -1.882303 -.694368 .803168 8 1 -.218127 .847219 -.790994 9 1 -.273519 .863961 .819430 ---------------------------------------------------------- Rotational constants (GHZ): 27.6294659 4.5841549 4.1061411 Isotopes: H-1,O-16,H-1,N-14,N-14,H-1,H-1,H-1,H-1 Standard basis: VSTO-3G (5D, 7F) There are 18 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 18 basis functions 54 primitive gaussians 11 alpha electrons 11 beta electrons nuclear repulsion energy 53.1240054429 Hartrees. Initial guess read from the read-write file: RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated. Closed-shell calculation: 11 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 9.60D-01 DiagD=T ESCF= 88.006054 Diff= 4.46D+00 RMSDP= 3.69D-01. It= 2 PL= 6.67D-02 DiagD=T ESCF= -15.651890 Diff=-1.04D+01 RMSDP= 1.25D-02. It= 3 PL= 2.02D-02 DiagD=F ESCF= -20.854374 Diff=-5.20D-01 RMSDP= 5.26D-03. It= 4 PL= 4.32D-03 DiagD=F ESCF= -21.446330 Diff=-5.92D-02 RMSDP= 9.43D-04. It= 5 PL= 2.39D-03 DiagD=F ESCF= -21.291949 Diff= 1.54D-02 RMSDP= 4.99D-04. 3-point extrapolation. It= 6 PL= 1.34D-03 DiagD=F ESCF= -21.296802 Diff=-4.85D-04 RMSDP= 6.15D-04. It= 7 PL= 8.85D-03 DiagD=F ESCF= -21.333815 Diff=-3.70D-03 RMSDP= 1.44D-03. It= 8 PL= 3.87D-03 DiagD=F ESCF= -21.281628 Diff= 5.22D-03 RMSDP= 7.88D-04. It= 9 PL= 2.19D-03 DiagD=F ESCF= -21.293596 Diff=-1.20D-03 RMSDP= 9.86D-04. It= 10 PL= 5.99D-05 DiagD=F ESCF= -21.305568 Diff=-1.20D-03 RMSDP= 1.68D-05. It= 11 PL= 2.95D-05 DiagD=F ESCF= -21.298873 Diff= 6.70D-04 RMSDP= 8.05D-06. It= 12 PL= 1.71D-05 DiagD=F ESCF= -21.298874 Diff=-1.34D-07 RMSDP= 8.84D-06. Energy= -.078273447281 NIter= 13. Dipole moment= .341762 -.634387 -.114433 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 .000046227 .000014309 -.000009440 2 8 .000078386 .000006442 -.000059238 3 1 -.000149905 -.000054522 .000102407 4 7 .000572144 -.000236141 .000499313 5 7 .000103656 -.000476444 .000049507 6 1 -.000132960 -.000070039 -.000376205 7 1 -.000153803 .000247619 -.000065873 8 1 -.000114882 .000237715 .000149542 9 1 -.000248862 .000331061 -.000290013 ------------------------------------------------------------------- Cartesian Forces: Max .000572144 RMS .000237410 Internal Forces: Max .000478844 RMS .000170150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 26 out of a maximum of 39 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 13 12 14 16 15 17 18 19 20 21 22 23 24 25 26 Trust test= 1.51D+00 RLast= 3.03D-02 DXMaxT set to 5.00D-01 Eigenvalues --- .00114 .00165 .00374 .00567 .03291 Eigenvalues --- .05448 .06706 .09475 .11766 .15459 Eigenvalues --- .16827 .19824 .21974 .24326 .36949 Eigenvalues --- .39501 .41700 .55256 .57506 .66924 Eigenvalues --- .766421000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.83323618D-06. Quartic linear search produced a step of .94538. Iteration 1 RMS(Cart)= .01001891 RMS(Int)= .00018123 Iteration 2 RMS(Cart)= .00017875 RMS(Int)= .00000358 Iteration 3 RMS(Cart)= .00000469 RMS(Int)= .00000109 TrRot= .000000 .000000 .000000 .000000 .000000 .000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81572 -.00001 .00012 .00013 .00024 1.81596 R2 1.81921 -.00013 .00009 -.00005 .00004 1.81925 R3 5.30079 -.00002 -.01196 -.00685 -.01881 5.28198 R4 2.60651 .00026 .00018 .00032 .00050 2.60701 R5 1.91709 -.00018 .00017 -.00033 -.00016 1.91693 R6 1.91584 .00008 -.00022 -.00014 -.00036 1.91548 R7 1.92034 -.00018 .00069 .00012 .00081 1.92115 R8 1.91773 .00048 -.00050 .00032 -.00018 1.91754 A1 1.81158 -.00008 .00050 -.00010 .00041 1.81199 A2 1.85992 .00019 .00758 .00350 .01108 1.87101 A3 1.37703 .00004 -.00088 .00128 .00039 1.37743 A4 2.23702 -.00017 -.00300 -.00273 -.00573 2.23129 A5 1.87131 .00006 -.00013 .00012 -.00002 1.87129 A6 2.12529 -.00005 .00374 .00105 .00479 2.13008 A7 1.87839 -.00020 .00041 -.00050 -.00009 1.87830 A8 1.84303 .00023 -.00040 .00112 .00071 1.84374 A9 1.86789 .00039 -.00062 .00077 .00016 1.86804 A10 1.87466 .00016 -.00033 -.00017 -.00051 1.87415 A11 1.83284 -.00019 .00057 -.00039 .00018 1.83302 D1 3.53250 -.00004 -.02223 -.01296 -.03519 3.49731 D2 -.08390 -.00010 -.00505 .00249 -.00257 -.08647 D3 1.71840 .00001 -.00586 .00366 -.00219 1.71622 D4 -1.89851 .00011 -.00484 .00238 -.00247 -1.90097 D5 .98605 .00001 -.00173 .00231 .00058 .98663 D6 -1.22643 .00017 .00162 .00486 .00648 -1.21995 D7 3.08119 -.00003 .00195 .00375 .00571 3.08689 D8 5.30872 -.00003 -.00195 .00247 .00053 5.30924 D9 3.09623 .00013 .00140 .00502 .00643 3.10266 D10 1.12067 -.00007 .00174 .00392 .00566 1.12632 Item Value Threshold Converged? Maximum Force .000479 .000450 NO RMS Force .000170 .000300 YES Maximum Displacement .028575 .001800 NO RMS Displacement .009986 .001200 NO Predicted change in Energy=-2.901644D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 -1.101215 -.241393 -2.565268 2 8 -.806499 .053773 -1.699547 3 1 .150966 -.038542 -1.738772 4 7 1.080478 -.137029 .895410 5 7 -.261861 .109374 1.096985 6 1 1.320167 -.958272 1.440489 7 1 1.598774 .628111 1.311791 8 1 -.774438 -.634758 .631084 9 1 -.495954 .952102 .582526 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H .000000 2 O .960966 .000000 3 H 1.514003 .962705 .000000 4 N 4.092307 3.214170 2.795104 .000000 5 N 3.773547 2.849617 2.869464 1.379573 .000000 6 H 4.735303 3.925146 3.510075 1.014398 1.939246 7 H 4.803912 3.896583 3.441875 1.013629 1.943500 8 H 3.237003 2.430420 2.613056 1.938637 1.016628 9 H 3.420436 2.472102 2.605438 1.941453 1.014720 6 7 8 9 6 H .000000 7 H 1.615796 .000000 8 H 2.268737 2.773145 .000000 9 H 2.771989 2.241580 1.611842 .000000 Stoichiometry H6N2O Framework group C1[X(H6N2O)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 2.780191 -.238901 -.253879 2 8 1.881068 -.053276 .029979 3 1 1.477883 -.924585 .101138 4 7 -1.291796 -.565333 -.010290 5 7 -.854769 .743175 -.004376 6 1 -1.901707 -.674563 -.813459 7 1 -1.884004 -.694684 .802114 8 1 -.220699 .848894 -.791975 9 1 -.274249 .865153 .818895 ---------------------------------------------------------- Rotational constants (GHZ): 27.6204058 4.5840300 4.1046829 Isotopes: H-1,O-16,H-1,N-14,N-14,H-1,H-1,H-1,H-1 Standard basis: VSTO-3G (5D, 7F) There are 18 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 18 basis functions 54 primitive gaussians 11 alpha electrons 11 beta electrons nuclear repulsion energy 53.1215092324 Hartrees. Initial guess read from the read-write file: RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated. Closed-shell calculation: 11 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 9.67D-01 DiagD=T ESCF= 87.998987 Diff= 4.46D+00 RMSDP= 3.69D-01. It= 2 PL= 6.67D-02 DiagD=T ESCF= -15.638572 Diff=-1.04D+01 RMSDP= 1.25D-02. It= 3 PL= 2.02D-02 DiagD=F ESCF= -20.850964 Diff=-5.21D-01 RMSDP= 5.29D-03. It= 4 PL= 4.38D-03 DiagD=F ESCF= -21.448886 Diff=-5.98D-02 RMSDP= 9.53D-04. It= 5 PL= 2.43D-03 DiagD=F ESCF= -21.292997 Diff= 1.56D-02 RMSDP= 5.04D-04. 3-point extrapolation. It= 6 PL= 1.36D-03 DiagD=F ESCF= -21.297965 Diff=-4.97D-04 RMSDP= 6.22D-04. It= 7 PL= 8.95D-03 DiagD=F ESCF= -21.335699 Diff=-3.77D-03 RMSDP= 1.45D-03. It= 8 PL= 3.92D-03 DiagD=F ESCF= -21.282477 Diff= 5.32D-03 RMSDP= 7.95D-04. It= 9 PL= 2.21D-03 DiagD=F ESCF= -21.294694 Diff=-1.22D-03 RMSDP= 9.96D-04. It= 10 PL= 5.96D-05 DiagD=F ESCF= -21.306933 Diff=-1.22D-03 RMSDP= 1.67D-05. It= 11 PL= 2.96D-05 DiagD=F ESCF= -21.300090 Diff= 6.84D-04 RMSDP= 8.04D-06. It= 12 PL= 1.72D-05 DiagD=F ESCF= -21.300091 Diff=-1.33D-07 RMSDP= 9.05D-06. It= 13 PL= 2.68D-06 DiagD=F ESCF= -21.300092 Diff=-1.03D-07 RMSDP= 7.38D-07. Energy= -.078277917858 NIter= 14. Dipole moment= .341402 -.638888 -.098331 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 .000121875 .000039052 .000097307 2 8 .000038254 .000007418 -.000079387 3 1 -.000169705 -.000081120 -.000022900 4 7 .000170446 -.000312825 .000431537 5 7 .000252162 -.000779714 -.000087000 6 1 -.000074367 -.000054400 -.000335420 7 1 -.000107813 .000316510 .000021346 8 1 .000059196 .000491948 .000288344 9 1 -.000290048 .000373131 -.000313828 ------------------------------------------------------------------- Cartesian Forces: Max .000779714 RMS .000268437 Internal Forces: Max .000535908 RMS .000195678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 27 out of a maximum of 39 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 13 12 14 16 15 17 18 19 20 21 22 23 24 25 26 27 Trust test= 1.54D+00 RLast= 4.40D-02 DXMaxT set to 5.00D-01 Eigenvalues --- .00105 .00123 .00359 .00543 .03300 Eigenvalues --- .05447 .06436 .09409 .11755 .14461 Eigenvalues --- .16806 .19257 .21341 .24908 .36936 Eigenvalues --- .39655 .41579 .53684 .57661 .63012 Eigenvalues --- .818481000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.99456024D-06. Quartic linear search produced a step of 1.00847. Iteration 1 RMS(Cart)= .01355431 RMS(Int)= .00026763 Iteration 2 RMS(Cart)= .00026311 RMS(Int)= .00000648 Iteration 3 RMS(Cart)= .00000802 RMS(Int)= .00000298 TrRot= .000000 .000000 .000000 .000000 .000000 .000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81596 -.00014 .00025 -.00007 .00018 1.81614 R2 1.81925 -.00015 .00004 -.00009 -.00005 1.81920 R3 5.28198 .00001 -.01897 -.00655 -.02552 5.25646 R4 2.60701 -.00002 .00050 -.00011 .00039 2.60741 R5 1.91693 -.00015 -.00016 -.00024 -.00040 1.91653 R6 1.91548 .00019 -.00036 .00022 -.00014 1.91534 R7 1.92115 -.00052 .00082 -.00073 .00008 1.92123 R8 1.91754 .00054 -.00018 .00059 .00041 1.91795 A1 1.81199 -.00015 .00041 -.00032 .00009 1.81208 A2 1.87101 .00010 .01118 .00189 .01307 1.88408 A3 1.37743 .00008 .00040 .00189 .00229 1.37972 A4 2.23129 -.00015 -.00577 -.00249 -.00826 2.22303 A5 1.87129 .00008 -.00002 .00067 .00066 1.87196 A6 2.13008 -.00004 .00483 .00054 .00537 2.13545 A7 1.87830 -.00023 -.00009 -.00078 -.00088 1.87742 A8 1.84374 .00020 .00072 .00098 .00170 1.84544 A9 1.86804 .00037 .00016 .00086 .00102 1.86907 A10 1.87415 .00021 -.00051 .00001 -.00050 1.87366 A11 1.83302 -.00020 .00019 -.00052 -.00034 1.83269 D1 3.49731 -.00002 -.03549 -.00932 -.04481 3.45250 D2 -.08647 -.00011 -.00259 .00584 .00326 -.08321 D3 1.71622 .00005 -.00221 .00816 .00595 1.72216 D4 -1.90097 .00011 -.00249 .00566 .00316 -1.89781 D5 .98663 .00000 .00058 .00349 .00408 .99071 D6 -1.21995 .00014 .00653 .00565 .01218 -1.20777 D7 3.08689 -.00001 .00576 .00457 .01033 3.09722 D8 5.30924 -.00003 .00053 .00368 .00421 5.31346 D9 3.10266 .00011 .00648 .00584 .01232 3.11498 D10 1.12632 -.00005 .00571 .00476 .01046 1.13679 Item Value Threshold Converged? Maximum Force .000536 .000450 NO RMS Force .000196 .000300 YES Maximum Displacement .040687 .001800 NO RMS Displacement .013524 .001200 NO Predicted change in Energy=-3.465057D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 -1.091858 -.217857 -2.578570 2 8 -.808707 .044334 -1.698390 3 1 .148887 -.050213 -1.727117 4 7 1.081125 -.132515 .892321 5 7 -.260635 .113711 1.099315 6 1 1.323112 -.955046 1.434036 7 1 1.600196 .632613 1.307576 8 1 -.775598 -.635062 .643492 9 1 -.498592 .951449 .578100 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H .000000 2 O .961059 .000000 3 H 1.514108 .962679 .000000 4 N 4.095878 3.211623 2.781599 .000000 5 N 3.785196 2.851728 2.860646 1.379780 .000000 6 H 4.740943 3.918611 3.491478 1.014185 1.939726 7 H 4.803393 3.896758 3.432479 1.013555 1.943020 8 H 3.264318 2.438666 2.610844 1.939558 1.016672 9 H 3.418159 2.470109 2.595493 1.941448 1.014935 6 7 8 9 6 H .000000 7 H 1.616611 .000000 8 H 2.265377 2.773519 .000000 9 H 2.772356 2.244706 1.611840 .000000 Stoichiometry H6N2O Framework group C1[X(H6N2O)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 2.788969 -.248125 -.220333 2 8 1.880854 -.051808 .025473 3 1 1.468306 -.918963 .093275 4 7 -1.289018 -.566829 -.008991 5 7 -.857511 .743729 -.003284 6 1 -1.894669 -.680633 -.814477 7 1 -1.882859 -.696928 .802008 8 1 -.229181 .854845 -.794786 9 1 -.271696 .865970 .816455 ---------------------------------------------------------- Rotational constants (GHZ): 27.5741589 4.5871704 4.1049013 Isotopes: H-1,O-16,H-1,N-14,N-14,H-1,H-1,H-1,H-1 Standard basis: VSTO-3G (5D, 7F) There are 18 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 18 basis functions 54 primitive gaussians 11 alpha electrons 11 beta electrons nuclear repulsion energy 53.1222655129 Hartrees. Initial guess read from the read-write file: RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated. Closed-shell calculation: 11 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 9.75D-01 DiagD=T ESCF= 88.006773 Diff= 4.46D+00 RMSDP= 3.69D-01. It= 2 PL= 6.68D-02 DiagD=T ESCF= -15.622732 Diff=-1.04D+01 RMSDP= 1.25D-02. It= 3 PL= 2.03D-02 DiagD=F ESCF= -20.847182 Diff=-5.22D-01 RMSDP= 5.33D-03. It= 4 PL= 4.48D-03 DiagD=F ESCF= -21.451784 Diff=-6.05D-02 RMSDP= 9.63D-04. It= 5 PL= 2.48D-03 DiagD=F ESCF= -21.294160 Diff= 1.58D-02 RMSDP= 5.10D-04. 3-point extrapolation. It= 6 PL= 1.39D-03 DiagD=F ESCF= -21.299246 Diff=-5.09D-04 RMSDP= 6.30D-04. It= 7 PL= 9.11D-03 DiagD=F ESCF= -21.337723 Diff=-3.85D-03 RMSDP= 1.46D-03. It= 8 PL= 3.99D-03 DiagD=F ESCF= -21.283436 Diff= 5.43D-03 RMSDP= 8.03D-04. It= 9 PL= 2.25D-03 DiagD=F ESCF= -21.295909 Diff=-1.25D-03 RMSDP= 1.01D-03. It= 10 PL= 5.87D-05 DiagD=F ESCF= -21.308420 Diff=-1.25D-03 RMSDP= 1.66D-05. It= 11 PL= 2.96D-05 DiagD=F ESCF= -21.301425 Diff= 7.00D-04 RMSDP= 8.05D-06. It= 12 PL= 1.73D-05 DiagD=F ESCF= -21.301426 Diff=-1.32D-07 RMSDP= 9.33D-06. It= 13 PL= 2.75D-06 DiagD=F ESCF= -21.301427 Diff=-1.08D-07 RMSDP= 7.72D-07. Energy= -.078282823628 NIter= 14. Dipole moment= .340492 -.643101 -.084895 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 .000148134 .000053994 .000179511 2 8 -.000011307 -.000002232 -.000087130 3 1 -.000137656 -.000090985 -.000130457 4 7 -.000231461 -.000223112 .000225959 5 7 .000310370 -.000771112 -.000179498 6 1 -.000007795 -.000017818 -.000194651 7 1 -.000038533 .000242780 .000108640 8 1 .000180657 .000522086 .000298315 9 1 -.000212408 .000286400 -.000220688 ------------------------------------------------------------------- Cartesian Forces: Max .000771112 RMS .000248490 Internal Forces: Max .000609755 RMS .000179805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 28 out of a maximum of 39 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 12 14 16 15 17 18 19 20 21 22 23 24 25 26 27 28 Trust test= 1.42D+00 RLast= 5.95D-02 DXMaxT set to 5.00D-01 Eigenvalues --- .00091 .00127 .00342 .00549 .03271 Eigenvalues --- .05518 .06217 .09634 .11746 .13629 Eigenvalues --- .16805 .19145 .21377 .25627 .36878 Eigenvalues --- .39566 .41253 .47089 .57654 .58967 Eigenvalues --- .813051000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.33054270D-06. Quartic linear search produced a step of .61203. Iteration 1 RMS(Cart)= .00847319 RMS(Int)= .00008288 Iteration 2 RMS(Cart)= .00009717 RMS(Int)= .00000287 Iteration 3 RMS(Cart)= .00000159 RMS(Int)= .00000267 TrRot= .000000 .000000 .000000 .000000 .000000 .000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81614 -.00022 .00011 -.00022 -.00011 1.81603 R2 1.81920 -.00013 -.00003 -.00012 -.00015 1.81905 R3 5.25646 .00003 -.01562 .00270 -.01292 5.24354 R4 2.60741 -.00028 .00024 -.00036 -.00012 2.60728 R5 1.91653 -.00009 -.00025 -.00015 -.00040 1.91613 R6 1.91534 .00021 -.00009 .00032 .00024 1.91558 R7 1.92123 -.00061 .00005 -.00092 -.00087 1.92036 R8 1.91795 .00040 .00025 .00055 .00079 1.91874 A1 1.81208 -.00016 .00005 -.00043 -.00038 1.81170 A2 1.88408 -.00003 .00800 -.00047 .00752 1.89160 A3 1.37972 .00006 .00140 -.00012 .00128 1.38100 A4 2.22303 -.00010 -.00506 -.00047 -.00553 2.21750 A5 1.87196 .00007 .00040 .00042 .00083 1.87279 A6 2.13545 .00001 .00328 .00013 .00342 2.13886 A7 1.87742 -.00018 -.00054 -.00058 -.00113 1.87629 A8 1.84544 .00009 .00104 .00042 .00146 1.84690 A9 1.86907 .00023 .00063 .00079 .00142 1.87048 A10 1.87366 .00016 -.00031 .00031 .00000 1.87366 A11 1.83269 -.00013 -.00021 -.00034 -.00054 1.83214 D1 3.45250 -.00001 -.02743 .00187 -.02556 3.42694 D2 -.08321 -.00008 .00200 .00749 .00949 -.07372 D3 1.72216 .00006 .00364 .00793 .01157 1.73373 D4 -1.89781 .00009 .00194 .00826 .01019 -1.88762 D5 .99071 -.00002 .00250 .00023 .00272 .99343 D6 -1.20777 .00007 .00746 .00076 .00822 -1.19955 D7 3.09722 .00002 .00632 .00035 .00667 3.10389 D8 5.31346 -.00004 .00258 .00011 .00269 5.31615 D9 3.11498 .00005 .00754 .00064 .00818 3.12317 D10 1.13679 -.00001 .00640 .00023 .00664 1.14343 Item Value Threshold Converged? Maximum Force .000610 .000450 NO RMS Force .000180 .000300 YES Maximum Displacement .026143 .001800 NO RMS Displacement .008465 .001200 NO Predicted change in Energy=-1.977386D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 -1.086664 -.202199 -2.585661 2 8 -.809057 .042579 -1.698789 3 1 .147833 -.059675 -1.721238 4 7 1.081855 -.129302 .890670 5 7 -.259506 .116442 1.100372 6 1 1.325709 -.952195 1.430601 7 1 1.600566 .636756 1.304965 8 1 -.775897 -.635210 .651989 9 1 -.500453 .950632 .574048 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H .000000 2 O .961001 .000000 3 H 1.513777 .962600 .000000 4 N 4.097885 3.210980 2.774763 .000000 5 N 3.791115 2.853553 2.856296 1.379715 .000000 6 H 4.744723 3.916617 3.481103 1.013974 1.940088 7 H 4.802292 3.896392 3.428316 1.013680 1.942280 8 H 3.281227 2.446764 2.610886 1.940143 1.016212 9 H 3.414150 2.466898 2.590238 1.941702 1.015355 6 7 8 9 6 H .000000 7 H 1.617436 .000000 8 H 2.263507 2.773419 .000000 9 H 2.772959 2.246561 1.611471 .000000 Stoichiometry H6N2O Framework group C1[X(H6N2O)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 2.793293 -.251956 -.202890 2 8 1.881237 -.051122 .023698 3 1 1.463477 -.916314 .083014 4 7 -1.287775 -.567591 -.008156 5 7 -.859213 .743865 -.002650 6 1 -1.892024 -.684024 -.814053 7 1 -1.881194 -.697826 .803287 8 1 -.236295 .859266 -.797221 9 1 -.268227 .865908 .813920 ---------------------------------------------------------- Rotational constants (GHZ): 27.5518824 4.5869875 4.1036311 Isotopes: H-1,O-16,H-1,N-14,N-14,H-1,H-1,H-1,H-1 Standard basis: VSTO-3G (5D, 7F) There are 18 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 18 basis functions 54 primitive gaussians 11 alpha electrons 11 beta electrons nuclear repulsion energy 53.1210925099 Hartrees. Initial guess read from the read-write file: RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated. Closed-shell calculation: 11 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 9.79D-01 DiagD=T ESCF= 87.974134 Diff= 4.46D+00 RMSDP= 3.69D-01. It= 2 PL= 6.68D-02 DiagD=T ESCF= -15.648786 Diff=-1.04D+01 RMSDP= 1.25D-02. It= 3 PL= 2.03D-02 DiagD=F ESCF= -20.855938 Diff=-5.21D-01 RMSDP= 5.28D-03. It= 4 PL= 4.45D-03 DiagD=F ESCF= -21.450546 Diff=-5.95D-02 RMSDP= 9.47D-04. It= 5 PL= 2.46D-03 DiagD=F ESCF= -21.295168 Diff= 1.55D-02 RMSDP= 5.01D-04. 3-point extrapolation. It= 6 PL= 1.38D-03 DiagD=F ESCF= -21.300050 Diff=-4.88D-04 RMSDP= 6.18D-04. It= 7 PL= 9.08D-03 DiagD=F ESCF= -21.336996 Diff=-3.69D-03 RMSDP= 1.44D-03. It= 8 PL= 3.97D-03 DiagD=F ESCF= -21.284878 Diff= 5.21D-03 RMSDP= 7.89D-04. It= 9 PL= 2.24D-03 DiagD=F ESCF= -21.296850 Diff=-1.20D-03 RMSDP= 9.88D-04. It= 10 PL= 5.89D-05 DiagD=F ESCF= -21.308849 Diff=-1.20D-03 RMSDP= 1.67D-05. It= 11 PL= 2.98D-05 DiagD=F ESCF= -21.302136 Diff= 6.71D-04 RMSDP= 8.06D-06. It= 12 PL= 1.71D-05 DiagD=F ESCF= -21.302138 Diff=-1.33D-07 RMSDP= 9.15D-06. It= 13 PL= 2.68D-06 DiagD=F ESCF= -21.302139 Diff=-1.04D-07 RMSDP= 7.52D-07. Energy= -.078285438524 NIter= 14. Dipole moment= .339308 -.644548 -.083129 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 .000081746 .000045290 .000137102 2 8 -.000027674 -.000012985 -.000034190 3 1 -.000047330 -.000074452 -.000139378 4 7 -.000304237 -.000009886 .000007795 5 7 .000167410 -.000347292 -.000131268 6 1 .000026770 -.000008267 -.000047012 7 1 .000012583 .000061806 .000121371 8 1 .000149230 .000249132 .000149598 9 1 -.000058499 .000096654 -.000064019 ------------------------------------------------------------------- Cartesian Forces: Max .000347292 RMS .000130627 Internal Forces: Max .000326106 RMS .000096943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 29 out of a maximum of 39 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 12 14 16 15 17 18 19 20 21 22 23 24 25 26 27 28 29 Trust test= 1.32D+00 RLast= 3.87D-02 DXMaxT set to 5.00D-01 Eigenvalues --- .00087 .00125 .00309 .00557 .03234 Eigenvalues --- .05582 .06108 .10048 .11399 .13956 Eigenvalues --- .16805 .19486 .21676 .25854 .36710 Eigenvalues --- .38555 .40365 .42121 .57366 .58035 Eigenvalues --- .768861000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.18854916D-07. Quartic linear search produced a step of .43662. Iteration 1 RMS(Cart)= .00301028 RMS(Int)= .00000983 Iteration 2 RMS(Cart)= .00001557 RMS(Int)= .00000044 Iteration 3 RMS(Cart)= .00000012 RMS(Int)= .00000043 TrRot= .000000 .000000 .000000 .000000 .000000 .000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81603 -.00016 -.00005 -.00017 -.00022 1.81581 R2 1.81905 -.00005 -.00006 -.00003 -.00009 1.81896 R3 5.24354 .00003 -.00564 .00476 -.00088 5.24266 R4 2.60728 -.00026 -.00005 -.00028 -.00033 2.60695 R5 1.91613 -.00001 -.00017 .00005 -.00012 1.91601 R6 1.91558 .00010 .00010 .00018 .00028 1.91586 R7 1.92036 -.00033 -.00038 -.00039 -.00077 1.91959 R8 1.91874 .00013 .00035 .00012 .00047 1.91921 A1 1.81170 -.00006 -.00016 -.00009 -.00025 1.81144 A2 1.89160 -.00013 .00329 -.00229 .00100 1.89260 A3 1.38100 .00001 .00056 -.00069 -.00013 1.38087 A4 2.21750 -.00005 -.00242 .00061 -.00181 2.21569 A5 1.87279 .00004 .00036 .00016 .00052 1.87331 A6 2.13886 .00006 .00149 -.00004 .00145 2.14031 A7 1.87629 -.00006 -.00049 -.00008 -.00058 1.87571 A8 1.84690 -.00001 .00064 -.00025 .00039 1.84730 A9 1.87048 .00003 .00062 .00001 .00063 1.87111 A10 1.87366 .00004 .00000 .00009 .00010 1.87375 A11 1.83214 -.00002 -.00024 .00008 -.00016 1.83199 D1 3.42694 -.00002 -.01116 .00493 -.00623 3.42071 D2 -.07372 -.00002 .00414 .00320 .00734 -.06638 D3 1.73373 .00003 .00505 .00287 .00792 1.74165 D4 -1.88762 .00004 .00445 .00372 .00816 -1.87945 D5 .99343 -.00003 .00119 .00036 .00155 .99498 D6 -1.19955 .00002 .00359 -.00010 .00348 -1.19607 D7 3.10389 .00004 .00291 .00015 .00306 3.10695 D8 5.31615 -.00004 .00117 .00022 .00140 5.31754 D9 3.12317 .00001 .00357 -.00024 .00333 3.12649 D10 1.14343 .00003 .00290 .00001 .00290 1.14633 Item Value Threshold Converged? Maximum Force .000326 .000450 YES RMS Force .000097 .000300 YES Maximum Displacement .009383 .001800 NO RMS Displacement .003009 .001200 NO Predicted change in Energy=-6.236395D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 -1.086468 -.197236 -2.586662 2 8 -.808623 .044196 -1.699076 3 1 .147560 -.064238 -1.720548 4 7 1.082201 -.128490 .890779 5 7 -.259088 .116899 1.100197 6 1 1.326634 -.951234 1.430557 7 1 1.600203 .638263 1.305042 8 1 -.775430 -.636100 .654957 9 1 -.501022 .949394 .571171 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H .000000 2 O .960883 .000000 3 H 1.513495 .962551 .000000 4 N 4.098835 3.211290 2.774295 .000000 5 N 3.791592 2.853630 2.855657 1.379539 .000000 6 H 4.746538 3.917245 3.479431 1.013911 1.940247 7 H 4.802252 3.896163 3.428976 1.013829 1.941841 8 H 3.285946 2.450587 2.611889 1.940122 1.015803 9 H 3.410193 2.463336 2.588452 1.941798 1.015602 6 7 8 9 6 H .000000 7 H 1.617744 .000000 8 H 2.262640 2.773129 .000000 9 H 2.773311 2.247335 1.611245 .000000 Stoichiometry H6N2O Framework group C1[X(H6N2O)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 2.794133 -.251513 -.199893 2 8 1.881370 -.051215 .023806 3 1 1.462964 -.916456 .076706 4 7 -1.287993 -.567468 -.007883 5 7 -.859177 .743720 -.002387 6 1 -1.892671 -.684145 -.813344 7 1 -1.880750 -.697246 .804303 8 1 -.239393 .860521 -.798679 9 1 -.265054 .864796 .812356 ---------------------------------------------------------- Rotational constants (GHZ): 27.5625976 4.5862871 4.1031770 Isotopes: H-1,O-16,H-1,N-14,N-14,H-1,H-1,H-1,H-1 Standard basis: VSTO-3G (5D, 7F) There are 18 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 18 basis functions 54 primitive gaussians 11 alpha electrons 11 beta electrons nuclear repulsion energy 53.1225443136 Hartrees. Initial guess read from the read-write file: RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated. Closed-shell calculation: 11 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 9.80D-01 DiagD=T ESCF= 87.999295 Diff= 4.46D+00 RMSDP= 3.69D-01. It= 2 PL= 6.68D-02 DiagD=T ESCF= -15.661831 Diff=-1.04D+01 RMSDP= 1.25D-02. It= 3 PL= 2.03D-02 DiagD=F ESCF= -20.860473 Diff=-5.20D-01 RMSDP= 5.25D-03. It= 4 PL= 4.39D-03 DiagD=F ESCF= -21.449471 Diff=-5.89D-02 RMSDP= 9.38D-04. It= 5 PL= 2.43D-03 DiagD=F ESCF= -21.295540 Diff= 1.54D-02 RMSDP= 4.96D-04. 3-point extrapolation. It= 6 PL= 1.36D-03 DiagD=F ESCF= -21.300322 Diff=-4.78D-04 RMSDP= 6.12D-04. It= 7 PL= 8.98D-03 DiagD=F ESCF= -21.336571 Diff=-3.62D-03 RMSDP= 1.42D-03. It= 8 PL= 3.93D-03 DiagD=F ESCF= -21.285445 Diff= 5.11D-03 RMSDP= 7.81D-04. It= 9 PL= 2.22D-03 DiagD=F ESCF= -21.297183 Diff=-1.17D-03 RMSDP= 9.79D-04. It= 10 PL= 5.92D-05 DiagD=F ESCF= -21.308940 Diff=-1.18D-03 RMSDP= 1.69D-05. It= 11 PL= 2.99D-05 DiagD=F ESCF= -21.302362 Diff= 6.58D-04 RMSDP= 8.11D-06. It= 12 PL= 1.69D-05 DiagD=F ESCF= -21.302363 Diff=-1.36D-07 RMSDP= 8.97D-06. It= 13 PL= 2.56D-06 DiagD=F ESCF= -21.302364 Diff=-1.02D-07 RMSDP= 7.20D-07. Energy= -.078286266707 NIter= 14. Dipole moment= .339325 -.644134 -.087171 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 .000017276 .000027224 .000043410 2 8 -.000018556 -.000013307 .000031982 3 1 .000009841 -.000058669 -.000115459 4 7 -.000124031 .000113950 -.000067270 5 7 .000019376 -.000021200 -.000027292 6 1 .000019413 -.000004753 .000007823 7 1 .000015710 -.000053036 .000086138 8 1 .000040489 .000024330 .000018189 9 1 .000020483 -.000014538 .000022479 ------------------------------------------------------------------- Cartesian Forces: Max .000124031 RMS .000051077 Internal Forces: Max .000134167 RMS .000041132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 30 out of a maximum of 39 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 12 14 16 15 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Trust test= 1.33D+00 RLast= 1.66D-02 DXMaxT set to 5.00D-01 Eigenvalues --- .00078 .00125 .00283 .00548 .03163 Eigenvalues --- .05598 .05907 .08687 .10635 .14842 Eigenvalues --- .16806 .19820 .22620 .24852 .37053 Eigenvalues --- .40096 .41555 .45999 .57280 .58106 Eigenvalues --- .745581000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.70964794D-07. Quartic linear search produced a step of .46876. Iteration 1 RMS(Cart)= .00192147 RMS(Int)= .00000459 Iteration 2 RMS(Cart)= .00000746 RMS(Int)= .00000006 TrRot= .000000 .000000 .000000 .000000 .000000 .000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81581 -.00005 -.00010 -.00005 -.00016 1.81565 R2 1.81896 .00000 -.00004 .00000 -.00004 1.81892 R3 5.24266 .00003 -.00041 .00104 .00062 5.24328 R4 2.60695 -.00008 -.00016 -.00005 -.00020 2.60675 R5 1.91601 .00001 -.00006 .00002 -.00004 1.91597 R6 1.91586 .00000 .00013 -.00001 .00012 1.91598 R7 1.91959 -.00005 -.00036 .00000 -.00036 1.91923 R8 1.91921 -.00003 .00022 -.00003 .00018 1.91939 A1 1.81144 .00000 -.00012 .00004 -.00008 1.81137 A2 1.89260 -.00013 .00047 -.00054 -.00007 1.89252 A3 1.38087 .00002 -.00006 .00006 .00000 1.38087 A4 2.21569 -.00004 -.00085 -.00068 -.00153 2.21416 A5 1.87331 .00000 .00024 .00001 .00026 1.87356 A6 2.14031 .00007 .00068 .00081 .00149 2.14180 A7 1.87571 .00000 -.00027 .00000 -.00027 1.87544 A8 1.84730 -.00004 .00018 -.00015 .00004 1.84733 A9 1.87111 -.00003 .00029 -.00005 .00024 1.87135 A10 1.87375 -.00001 .00004 -.00001 .00003 1.87379 A11 1.83199 .00002 -.00007 .00013 .00005 1.83204 D1 3.42071 -.00003 -.00292 -.00189 -.00481 3.41590 D2 -.06638 .00001 .00344 .00176 .00520 -.06117 D3 1.74165 .00001 .00371 .00183 .00554 1.74720 D4 -1.87945 .00000 .00383 .00176 .00558 -1.87387 D5 .99498 -.00004 .00073 -.00086 -.00013 .99485 D6 -1.19607 -.00001 .00163 -.00016 .00148 -1.19459 D7 3.10695 .00004 .00143 .00001 .00144 3.10839 D8 5.31754 -.00004 .00065 -.00097 -.00032 5.31722 D9 3.12649 -.00001 .00156 -.00027 .00129 3.12778 D10 1.14633 .00004 .00136 -.00011 .00125 1.14759 Item Value Threshold Converged? Maximum Force .000134 .000450 YES RMS Force .000041 .000300 YES Maximum Displacement .007121 .001800 NO RMS Displacement .001921 .001200 NO Predicted change in Energy=-2.789037D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 -1.087064 -.194514 -2.587217 2 8 -.808494 .044235 -1.699221 3 1 .147182 -.068409 -1.720604 4 7 1.082182 -.128466 .891045 5 7 -.259125 .116444 1.100208 6 1 1.327004 -.951182 1.430652 7 1 1.599651 .638569 1.305610 8 1 -.775195 -.637160 .656116 9 1 -.501552 .948310 .570233 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H .000000 2 O .960801 .000000 3 H 1.513368 .962529 .000000 4 N 4.099792 3.211536 2.774625 .000000 5 N 3.792002 2.853739 2.855913 1.379433 .000000 6 H 4.748004 3.917565 3.478747 1.013890 1.940315 7 H 4.802766 3.896332 3.430373 1.013894 1.941611 8 H 3.288222 2.452147 2.612099 1.940054 1.015611 9 H 3.408571 2.462110 2.588921 1.941799 1.015700 6 7 8 9 6 H .000000 7 H 1.617801 .000000 8 H 2.262245 2.772944 .000000 9 H 2.773447 2.247616 1.611202 .000000 Stoichiometry H6N2O Framework group C1[X(H6N2O)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 2.794953 -.250616 -.197405 2 8 1.881470 -.051313 .023874 3 1 1.463192 -.916844 .072475 4 7 -1.288174 -.567386 -.007596 5 7 -.859186 .743635 -.002432 6 1 -1.892961 -.684396 -.812900 7 1 -1.880856 -.696644 .804809 8 1 -.240651 .860739 -.799405 9 1 -.263917 .864521 .811625 ---------------------------------------------------------- Rotational constants (GHZ): 27.5698244 4.5855404 4.1026347 Isotopes: H-1,O-16,H-1,N-14,N-14,H-1,H-1,H-1,H-1 Standard basis: VSTO-3G (5D, 7F) There are 18 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 18 basis functions 54 primitive gaussians 11 alpha electrons 11 beta electrons nuclear repulsion energy 53.1225083346 Hartrees. Initial guess read from the read-write file: RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated. Closed-shell calculation: 11 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 9.80D-01 DiagD=T ESCF= 88.010192 Diff= 4.46D+00 RMSDP= 3.69D-01. It= 2 PL= 6.68D-02 DiagD=T ESCF= -15.662670 Diff=-1.04D+01 RMSDP= 1.25D-02. It= 3 PL= 2.03D-02 DiagD=F ESCF= -20.861008 Diff=-5.20D-01 RMSDP= 5.24D-03. It= 4 PL= 4.38D-03 DiagD=F ESCF= -21.449479 Diff=-5.88D-02 RMSDP= 9.37D-04. It= 5 PL= 2.43D-03 DiagD=F ESCF= -21.295677 Diff= 1.54D-02 RMSDP= 4.95D-04. 3-point extrapolation. It= 6 PL= 1.36D-03 DiagD=F ESCF= -21.300449 Diff=-4.77D-04 RMSDP= 6.11D-04. It= 7 PL= 8.97D-03 DiagD=F ESCF= -21.336593 Diff=-3.61D-03 RMSDP= 1.42D-03. It= 8 PL= 3.92D-03 DiagD=F ESCF= -21.285613 Diff= 5.10D-03 RMSDP= 7.80D-04. It= 9 PL= 2.22D-03 DiagD=F ESCF= -21.297320 Diff=-1.17D-03 RMSDP= 9.78D-04. It= 10 PL= 5.89D-05 DiagD=F ESCF= -21.309046 Diff=-1.17D-03 RMSDP= 1.69D-05. It= 11 PL= 2.97D-05 DiagD=F ESCF= -21.302485 Diff= 6.56D-04 RMSDP= 8.07D-06. It= 12 PL= 1.68D-05 DiagD=F ESCF= -21.302486 Diff=-1.34D-07 RMSDP= 8.90D-06. It= 13 PL= 2.54D-06 DiagD=F ESCF= -21.302487 Diff=-1.00D-07 RMSDP= 7.14D-07. Energy= -.078286718693 NIter= 14. Dipole moment= .339852 -.643621 -.089109 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -.000014969 .000013272 -.000022341 2 8 -.000009877 -.000008545 .000090878 3 1 .000034225 -.000048859 -.000102409 4 7 -.000001466 .000161069 -.000089486 5 7 -.000063618 .000122256 .000030630 6 1 .000008749 -.000010569 .000026562 7 1 .000021667 -.000091952 .000063155 8 1 -.000020581 -.000071896 -.000047121 9 1 .000045871 -.000064777 .000050130 ------------------------------------------------------------------- Cartesian Forces: Max .000161069 RMS .000063156 Internal Forces: Max .000140899 RMS .000046465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 31 out of a maximum of 39 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 12 14 16 15 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Trust test= 1.62D+00 RLast= 1.12D-02 DXMaxT set to 5.00D-01 Eigenvalues --- .00067 .00127 .00245 .00533 .02595 Eigenvalues --- .04693 .05611 .06612 .10512 .14580 Eigenvalues --- .16814 .19642 .22056 .24101 .37017 Eigenvalues --- .39984 .41468 .51229 .57867 .60625 Eigenvalues --- .931381000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.25739592D-07. Quartic linear search produced a step of 1.55312. Iteration 1 RMS(Cart)= .00416087 RMS(Int)= .00001989 Iteration 2 RMS(Cart)= .00002916 RMS(Int)= .00000036 Iteration 3 RMS(Cart)= .00000029 RMS(Int)= .00000029 TrRot= .000000 .000000 .000000 .000000 .000000 .000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81565 .00002 -.00024 -.00001 -.00025 1.81540 R2 1.81892 .00003 -.00006 .00001 -.00005 1.81886 R3 5.24328 .00003 .00097 .00178 .00275 5.24603 R4 2.60675 .00004 -.00031 .00002 -.00030 2.60645 R5 1.91597 .00002 -.00006 .00004 -.00002 1.91595 R6 1.91598 -.00003 .00019 .00000 .00019 1.91618 R7 1.91923 .00008 -.00056 .00007 -.00049 1.91874 R8 1.91939 -.00009 .00029 -.00004 .00024 1.91964 A1 1.81137 .00002 -.00012 .00005 -.00007 1.81130 A2 1.89252 -.00014 -.00012 -.00112 -.00124 1.89129 A3 1.38087 .00000 .00000 -.00017 -.00017 1.38069 A4 2.21416 -.00003 -.00238 -.00129 -.00367 2.21049 A5 1.87356 -.00002 .00040 .00002 .00041 1.87397 A6 2.14180 .00008 .00232 .00151 .00383 2.14564 A7 1.87544 .00003 -.00042 -.00001 -.00043 1.87502 A8 1.84733 -.00005 .00005 -.00013 -.00008 1.84725 A9 1.87135 -.00004 .00037 -.00007 .00031 1.87166 A10 1.87379 -.00003 .00005 -.00013 -.00008 1.87370 A11 1.83204 .00002 .00008 .00007 .00015 1.83219 D1 3.41590 -.00003 -.00747 -.00483 -.01229 3.40361 D2 -.06117 .00002 .00808 .00105 .00913 -.05204 D3 1.74720 .00000 .00861 .00097 .00958 1.75678 D4 -1.87387 -.00002 .00867 .00123 .00990 -1.86397 D5 .99485 -.00005 -.00021 -.00016 -.00037 .99448 D6 -1.19459 -.00001 .00229 .00123 .00352 -1.19107 D7 3.10839 .00003 .00224 .00139 .00362 3.11202 D8 5.31722 -.00004 -.00049 -.00015 -.00064 5.31658 D9 3.12778 -.00001 .00200 .00125 .00325 3.13103 D10 1.14759 .00004 .00195 .00140 .00335 1.15093 Item Value Threshold Converged? Maximum Force .000141 .000450 YES RMS Force .000046 .000300 YES Maximum Displacement .014545 .001800 NO RMS Displacement .004160 .001200 NO Predicted change in Energy=-5.742612D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 -1.088488 -.187438 -2.588561 2 8 -.808173 .043539 -1.699206 3 1 .146583 -.076296 -1.721366 4 7 1.082459 -.127494 .891706 5 7 -.259006 .116364 1.100047 6 1 1.327800 -.950440 1.430702 7 1 1.598814 .639759 1.307507 8 1 -.774275 -.638692 .658091 9 1 -.502240 .946808 .567967 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H .000000 2 O .960666 .000000 3 H 1.513202 .962502 .000000 4 N 4.102300 3.211942 2.776082 .000000 5 N 3.792910 2.853543 2.856920 1.379276 .000000 6 H 4.751326 3.917487 3.477777 1.013878 1.940453 7 H 4.804706 3.897357 3.434499 1.013997 1.941257 8 H 3.292888 2.454270 2.612677 1.939938 1.015351 9 H 3.404977 2.459586 2.590127 1.941701 1.015829 6 7 8 9 6 H .000000 7 H 1.617825 .000000 8 H 2.261158 2.772676 .000000 9 H 2.773610 2.248472 1.611191 .000000 Stoichiometry H6N2O Framework group C1[X(H6N2O)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 -2.797112 -.248505 .190119 2 8 -1.881456 -.051570 -.023586 3 1 -1.464204 -.917949 -.064797 4 7 1.288690 -.567144 .006922 5 7 .858970 .743475 .002474 6 1 1.893031 -.684816 .812449 7 1 1.882095 -.694990 -.805307 8 1 .242591 .860742 .800763 9 1 .261627 .863755 -.810313 ---------------------------------------------------------- Rotational constants (GHZ): 27.5892027 4.5843644 4.1018509 Isotopes: H-1,O-16,H-1,N-14,N-14,H-1,H-1,H-1,H-1 Standard basis: VSTO-3G (5D, 7F) There are 18 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 18 basis functions 54 primitive gaussians 11 alpha electrons 11 beta electrons nuclear repulsion energy 53.1225308948 Hartrees. Initial guess read from the read-write file: RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated. Closed-shell calculation: 11 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 1.28D+00 DiagD=T ESCF= 1081.429461 Diff= 1.04D+02 RMSDP= 3.69D-01. It= 2 PL= 3.43D-01 DiagD=T ESCF= 406.346596 Diff=-6.75D+01 RMSDP= 1.39D-01. It= 3 PL= 1.81D-01 DiagD=T ESCF= 76.808831 Diff=-3.30D+01 RMSDP= 1.02D-01. It= 4 PL= 1.18D-01 DiagD=T ESCF= -77.148627 Diff=-1.54D+01 RMSDP= 1.79D-02. It= 5 PL= 9.44D-02 DiagD=T ESCF= -14.689357 Diff= 6.25D+00 RMSDP= 7.60D-03. It= 6 PL= 6.27D-02 DiagD=F ESCF= -17.493803 Diff=-2.80D-01 RMSDP= 2.32D-02. It= 7 PL= 4.50D-02 DiagD=F ESCF= -17.097406 Diff= 3.96D-02 RMSDP= 8.28D-03. It= 8 PL= 1.29D-02 DiagD=F ESCF= -21.073083 Diff=-3.98D-01 RMSDP= 3.09D-03. It= 9 PL= 7.28D-03 DiagD=F ESCF= -21.241995 Diff=-1.69D-02 RMSDP= 3.15D-03. It= 10 PL= 1.07D-03 DiagD=F ESCF= -21.359906 Diff=-1.18D-02 RMSDP= 2.00D-04. It= 11 PL= 5.45D-04 DiagD=F ESCF= -21.302489 Diff= 5.74D-03 RMSDP= 9.13D-05. It= 12 PL= 2.75D-04 DiagD=F ESCF= -21.302664 Diff=-1.74D-05 RMSDP= 8.94D-05. It= 13 PL= 2.83D-05 DiagD=F ESCF= -21.302774 Diff=-1.10D-05 RMSDP= 8.45D-06. It= 14 PL= 1.60D-05 DiagD=F ESCF= -21.302724 Diff= 4.92D-06 RMSDP= 4.49D-06. It= 15 PL= 9.77D-06 DiagD=F ESCF= -21.302725 Diff=-3.69D-08 RMSDP= 5.80D-06. Energy= -.078287596580 NIter= 16. Dipole moment= -.341904 -.642576 .091114 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -.000061738 -.000008944 -.000130453 2 8 .000005903 -.000000741 .000183629 3 1 .000064983 -.000032977 -.000079912 4 7 .000197728 .000212571 -.000093810 5 7 -.000173258 .000304257 .000111151 6 1 -.000010495 -.000014748 .000043266 7 1 .000024011 -.000140135 .000018644 8 1 -.000115537 -.000190637 -.000137551 9 1 .000068403 -.000128646 .000085036 ------------------------------------------------------------------- Cartesian Forces: Max .000304257 RMS .000123861 Internal Forces: Max .000260276 RMS .000088000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 32 out of a maximum of 39 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 12 14 16 15 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Trust test= 1.53D+00 RLast= 2.26D-02 DXMaxT set to 5.00D-01 Eigenvalues --- .00053 .00132 .00228 .00556 .01818 Eigenvalues --- .04310 .05695 .06469 .10428 .14020 Eigenvalues --- .16827 .19514 .21438 .23961 .36964 Eigenvalues --- .39856 .41540 .46907 .57728 .60195 Eigenvalues --- 1.078831000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.13457577D-06. Quartic linear search produced a step of 1.00781. Iteration 1 RMS(Cart)= .00652448 RMS(Int)= .00005506 Iteration 2 RMS(Cart)= .00006443 RMS(Int)= .00000127 Iteration 3 RMS(Cart)= .00000098 RMS(Int)= .00000106 TrRot= .000000 .000000 .000000 .000000 .000000 .000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81540 .00014 -.00026 -.00001 -.00026 1.81513 R2 1.81886 .00006 -.00005 .00004 -.00001 1.81885 R3 5.24603 .00002 .00277 .00123 .00400 5.25004 R4 2.60645 .00022 -.00030 .00000 -.00030 2.60616 R5 1.91595 .00003 -.00002 .00004 .00002 1.91597 R6 1.91618 -.00009 .00020 -.00010 .00009 1.91627 R7 1.91874 .00026 -.00049 .00025 -.00025 1.91849 R8 1.91964 -.00017 .00025 -.00016 .00008 1.91972 A1 1.81130 .00004 -.00007 .00018 .00012 1.81142 A2 1.89129 -.00013 -.00125 -.00153 -.00277 1.88852 A3 1.38069 -.00001 -.00018 .00020 .00002 1.38071 A4 2.21049 -.00003 -.00370 -.00272 -.00641 2.20408 A5 1.87397 -.00004 .00041 .00004 .00045 1.87443 A6 2.14564 .00007 .00386 .00273 .00660 2.15223 A7 1.87502 .00007 -.00043 .00008 -.00035 1.87467 A8 1.84725 -.00005 -.00008 -.00015 -.00023 1.84702 A9 1.87166 -.00003 .00031 -.00020 .00011 1.87176 A10 1.87370 -.00005 -.00008 -.00020 -.00028 1.87342 A11 1.83219 .00002 .00015 .00030 .00045 1.83264 D1 3.40361 -.00004 -.01239 -.01026 -.02265 3.38095 D2 -.05204 .00004 .00920 .00178 .01098 -.04106 D3 1.75678 -.00002 .00965 .00202 .01168 1.76846 D4 -1.86397 -.00004 .00997 .00167 .01164 -1.85233 D5 .99448 -.00005 -.00037 -.00139 -.00176 .99272 D6 -1.19107 -.00002 .00355 .00141 .00496 -1.18611 D7 3.11202 .00002 .00365 .00152 .00517 3.11719 D8 5.31658 -.00003 -.00065 -.00155 -.00220 5.31438 D9 3.13103 .00000 .00328 .00125 .00452 3.13556 D10 1.15093 .00004 .00337 .00136 .00474 1.15567 Item Value Threshold Converged? Maximum Force .000260 .000450 YES RMS Force .000088 .000300 YES Maximum Displacement .022860 .001800 NO RMS Displacement .006526 .001200 NO Predicted change in Energy=-8.565403D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 -1.090434 -.175488 -2.591034 2 8 -.807928 .039965 -1.698631 3 1 .145706 -.088094 -1.722723 4 7 1.082733 -.125489 .892421 5 7 -.259031 .116620 1.099830 6 1 1.328762 -.949228 1.429912 7 1 1.597636 .641535 1.310559 8 1 -.772953 -.640445 .660047 9 1 -.503260 .945414 .565555 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H .000000 2 O .960527 .000000 3 H 1.513157 .962495 .000000 4 N 4.106046 3.211779 2.778200 .000000 5 N 3.794605 2.852814 2.858763 1.379118 .000000 6 H 4.755964 3.915575 3.475670 1.013890 1.940637 7 H 4.807876 3.899211 3.441113 1.014046 1.940917 8 H 3.299470 2.455105 2.612779 1.939781 1.015220 9 H 3.400771 2.457478 2.593359 1.941404 1.015873 6 7 8 9 6 H .000000 7 H 1.617734 .000000 8 H 2.259479 2.772423 .000000 9 H 2.773641 2.249698 1.611400 .000000 Stoichiometry H6N2O Framework group C1[X(H6N2O)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 -2.800812 -.245415 .175222 2 8 -1.880978 -.051885 -.022420 3 1 -1.465915 -.919668 -.055158 4 7 1.289121 -.566870 .005728 5 7 .858645 .743340 .002693 6 1 1.891624 -.686130 .812412 7 1 1.884744 -.692429 -.805295 8 1 .244060 .860052 .802277 9 1 .259752 .863375 -.809043 ---------------------------------------------------------- Rotational constants (GHZ): 27.6129694 4.5842829 4.1018323 Isotopes: H-1,O-16,H-1,N-14,N-14,H-1,H-1,H-1,H-1 Standard basis: VSTO-3G (5D, 7F) There are 18 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 18 basis functions 54 primitive gaussians 11 alpha electrons 11 beta electrons nuclear repulsion energy 53.1240188428 Hartrees. Initial guess read from the read-write file: RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated. Closed-shell calculation: 11 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 9.84D-01 DiagD=T ESCF= 88.073373 Diff= 4.47D+00 RMSDP= 3.69D-01. It= 2 PL= 6.68D-02 DiagD=T ESCF= -15.655552 Diff=-1.04D+01 RMSDP= 1.25D-02. It= 3 PL= 2.03D-02 DiagD=F ESCF= -20.859775 Diff=-5.20D-01 RMSDP= 5.25D-03. It= 4 PL= 4.36D-03 DiagD=F ESCF= -21.450200 Diff=-5.90D-02 RMSDP= 9.40D-04. It= 5 PL= 2.41D-03 DiagD=F ESCF= -21.296222 Diff= 1.54D-02 RMSDP= 4.97D-04. 3-point extrapolation. It= 6 PL= 1.35D-03 DiagD=F ESCF= -21.301040 Diff=-4.82D-04 RMSDP= 6.13D-04. It= 7 PL= 8.93D-03 DiagD=F ESCF= -21.337547 Diff=-3.65D-03 RMSDP= 1.43D-03. It= 8 PL= 3.90D-03 DiagD=F ESCF= -21.286056 Diff= 5.15D-03 RMSDP= 7.84D-04. It= 9 PL= 2.21D-03 DiagD=F ESCF= -21.297881 Diff=-1.18D-03 RMSDP= 9.82D-04. It= 10 PL= 5.90D-05 DiagD=F ESCF= -21.309721 Diff=-1.18D-03 RMSDP= 1.70D-05. It= 11 PL= 2.97D-05 DiagD=F ESCF= -21.303095 Diff= 6.63D-04 RMSDP= 8.11D-06. It= 12 PL= 1.68D-05 DiagD=F ESCF= -21.303096 Diff=-1.36D-07 RMSDP= 8.88D-06. It= 13 PL= 2.50D-06 DiagD=F ESCF= -21.303097 Diff=-1.00D-07 RMSDP= 7.05D-07. Energy= -.078288961367 NIter= 14. Dipole moment= -.345980 -.641306 .089622 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -.000089078 -.000031239 -.000242684 2 8 .000022594 .000010283 .000284919 3 1 .000070849 -.000016825 -.000066549 4 7 .000414748 .000203128 -.000085247 5 7 -.000269733 .000364093 .000190716 6 1 -.000035717 -.000013991 .000049299 7 1 .000034135 -.000140503 -.000015051 8 1 -.000194878 -.000212591 -.000195913 9 1 .000047080 -.000162356 .000080509 ------------------------------------------------------------------- Cartesian Forces: Max .000414748 RMS .000172478 Internal Forces: Max .000415650 RMS .000124662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 33 out of a maximum of 39 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 12 14 16 15 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Trust test= 1.59D+00 RLast= 3.34D-02 DXMaxT set to 5.00D-01 Eigenvalues --- .00038 .00131 .00215 .00538 .01393 Eigenvalues --- .04315 .05907 .06477 .10457 .13451 Eigenvalues --- .16838 .19990 .21807 .23976 .36854 Eigenvalues --- .39495 .41582 .42461 .57617 .59873 Eigenvalues --- 1.131701000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.67851509D-06. Quartic linear search produced a step of 1.32431. Iteration 1 RMS(Cart)= .01248438 RMS(Int)= .00023578 Iteration 2 RMS(Cart)= .00023687 RMS(Int)= .00000709 Iteration 3 RMS(Cart)= .00000713 RMS(Int)= .00000484 TrRot= .000000 .000000 .000000 .000000 .000000 .000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81513 .00026 -.00035 .00010 -.00025 1.81489 R2 1.81885 .00006 -.00002 .00004 .00003 1.81888 R3 5.25004 .00002 .00530 .00103 .00633 5.25637 R4 2.60616 .00042 -.00039 .00022 -.00017 2.60598 R5 1.91597 .00003 .00003 .00005 .00008 1.91605 R6 1.91627 -.00010 .00012 -.00014 -.00002 1.91625 R7 1.91849 .00034 -.00033 .00044 .00011 1.91860 R8 1.91972 -.00019 .00011 -.00024 -.00013 1.91959 A1 1.81142 .00003 .00016 .00020 .00036 1.81178 A2 1.88852 -.00010 -.00367 -.00030 -.00397 1.88455 A3 1.38071 .00000 .00002 -.00022 -.00020 1.38051 A4 2.20408 -.00002 -.00849 -.00408 -.01256 2.19152 A5 1.87443 -.00006 .00060 -.00010 .00049 1.87491 A6 2.15223 .00005 .00874 .00432 .01307 2.16530 A7 1.87467 .00009 -.00046 .00009 -.00038 1.87428 A8 1.84702 -.00004 -.00030 -.00012 -.00042 1.84661 A9 1.87176 .00003 .00014 -.00017 -.00003 1.87174 A10 1.87342 -.00003 -.00037 -.00031 -.00068 1.87274 A11 1.83264 -.00003 .00060 .00017 .00076 1.83340 D1 3.38095 -.00004 -.03000 -.01780 -.04780 3.33315 D2 -.04106 .00005 .01455 -.00023 .01432 -.02674 D3 1.76846 -.00004 .01547 -.00043 .01505 1.78350 D4 -1.85233 -.00006 .01542 -.00004 .01537 -1.83697 D5 .99272 -.00006 -.00233 -.00218 -.00451 .98821 D6 -1.18611 -.00003 .00657 .00215 .00872 -1.17739 D7 3.11719 .00000 .00685 .00230 .00915 3.12634 D8 5.31438 -.00002 -.00291 -.00214 -.00505 5.30933 D9 3.13556 .00000 .00599 .00219 .00818 3.14373 D10 1.15567 .00003 .00627 .00233 .00861 1.16428 Item Value Threshold Converged? Maximum Force .000416 .000450 YES RMS Force .000125 .000300 YES Maximum Displacement .044912 .001800 NO RMS Displacement .012484 .001200 NO Predicted change in Energy=-1.491384D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 -1.092217 -.151412 -2.596971 2 8 -.808809 .029562 -1.697366 3 1 .143388 -.108327 -1.724370 4 7 1.083581 -.120819 .893436 5 7 -.258863 .118058 1.099573 6 1 1.330527 -.946615 1.427414 7 1 1.596130 .645073 1.316491 8 1 -.770415 -.642291 .662563 9 1 -.504646 .944348 .562267 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H .000000 2 O .960396 .000000 3 H 1.513277 .962508 .000000 4 N 4.113147 3.211855 2.781552 .000000 5 N 3.798885 2.851866 2.861417 1.379026 .000000 6 H 4.764212 3.910746 3.470702 1.013930 1.940921 7 H 4.814227 3.904603 3.453246 1.014037 1.940567 8 H 3.311961 2.454002 2.611054 1.939726 1.015280 9 H 3.395101 2.456682 2.599381 1.940803 1.015805 6 7 8 9 6 H .000000 7 H 1.617504 .000000 8 H 2.256451 2.772267 .000000 9 H 2.773460 2.252039 1.611867 .000000 Stoichiometry H6N2O Framework group C1[X(H6N2O)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 -2.808042 -.242067 .141464 2 8 -1.880368 -.052189 -.018933 3 1 -1.468445 -.921808 -.041406 4 7 1.289961 -.566522 .003319 5 7 .858250 .743187 .003229 6 1 1.887306 -.689259 .813362 7 1 1.891349 -.687431 -.804136 8 1 .244834 .857923 .804073 9 1 .258468 .863494 -.807727 ---------------------------------------------------------- Rotational constants (GHZ): 27.6516662 4.5831739 4.1008852 Isotopes: H-1,O-16,H-1,N-14,N-14,H-1,H-1,H-1,H-1 Standard basis: VSTO-3G (5D, 7F) There are 18 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 18 basis functions 54 primitive gaussians 11 alpha electrons 11 beta electrons nuclear repulsion energy 53.1228887115 Hartrees. Initial guess read from the read-write file: RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated. Closed-shell calculation: 11 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 9.89D-01 DiagD=T ESCF= 88.160869 Diff= 4.48D+00 RMSDP= 3.69D-01. It= 2 PL= 6.68D-02 DiagD=T ESCF= -15.631324 Diff=-1.04D+01 RMSDP= 1.25D-02. It= 3 PL= 2.03D-02 DiagD=F ESCF= -20.852944 Diff=-5.22D-01 RMSDP= 5.29D-03. It= 4 PL= 4.34D-03 DiagD=F ESCF= -21.451793 Diff=-5.99D-02 RMSDP= 9.56D-04. It= 5 PL= 2.40D-03 DiagD=F ESCF= -21.296516 Diff= 1.55D-02 RMSDP= 5.06D-04. 3-point extrapolation. It= 6 PL= 1.35D-03 DiagD=F ESCF= -21.301537 Diff=-5.02D-04 RMSDP= 6.25D-04. It= 7 PL= 8.89D-03 DiagD=F ESCF= -21.339560 Diff=-3.80D-03 RMSDP= 1.45D-03. It= 8 PL= 3.89D-03 DiagD=F ESCF= -21.285925 Diff= 5.36D-03 RMSDP= 7.97D-04. It= 9 PL= 2.20D-03 DiagD=F ESCF= -21.298248 Diff=-1.23D-03 RMSDP= 9.99D-04. It= 10 PL= 5.92D-05 DiagD=F ESCF= -21.310586 Diff=-1.23D-03 RMSDP= 1.72D-05. It= 11 PL= 2.98D-05 DiagD=F ESCF= -21.303680 Diff= 6.91D-04 RMSDP= 8.23D-06. It= 12 PL= 1.68D-05 DiagD=F ESCF= -21.303682 Diff=-1.40D-07 RMSDP= 9.00D-06. It= 13 PL= 2.51D-06 DiagD=F ESCF= -21.303683 Diff=-1.04D-07 RMSDP= 7.03D-07. Energy= -.078291113927 NIter= 14. Dipole moment= -.353017 -.640221 .079030 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -.000087887 -.000046933 -.000349553 2 8 .000037743 .000018631 .000401539 3 1 .000050406 .000002057 -.000069352 4 7 .000573938 .000115874 -.000029390 5 7 -.000295110 .000246632 .000229158 6 1 -.000057735 -.000003160 .000035439 7 1 .000051754 -.000083007 -.000044242 8 1 -.000238955 -.000098852 -.000201779 9 1 -.000034155 -.000151242 .000028180 ------------------------------------------------------------------- Cartesian Forces: Max .000573938 RMS .000191982 Internal Forces: Max .000560855 RMS .000146733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 34 out of a maximum of 39 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 12 14 16 15 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 Trust test= 1.44D+00 RLast= 6.07D-02 DXMaxT set to 5.00D-01 Eigenvalues --- .00031 .00130 .00201 .00458 .01308 Eigenvalues --- .04383 .06061 .06485 .10545 .13145 Eigenvalues --- .16843 .20365 .23465 .24106 .36619 Eigenvalues --- .38142 .40428 .42476 .57507 .59934 Eigenvalues --- 1.051221000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.62629359D-06. Quartic linear search produced a step of .75581. Iteration 1 RMS(Cart)= .01134692 RMS(Int)= .00023079 Iteration 2 RMS(Cart)= .00022649 RMS(Int)= .00000834 Iteration 3 RMS(Cart)= .00000661 RMS(Int)= .00000673 TrRot= .000000 .000000 .000000 .000000 .000000 .000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81489 .00036 -.00019 .00026 .00007 1.81496 R2 1.81888 .00005 .00002 .00004 .00006 1.81893 R3 5.25637 .00002 .00479 .00307 .00786 5.26423 R4 2.60598 .00056 -.00013 .00034 .00020 2.60619 R5 1.91605 .00001 .00006 .00001 .00007 1.91612 R6 1.91625 -.00005 -.00001 -.00017 -.00019 1.91607 R7 1.91860 .00028 .00009 .00049 .00057 1.91918 R8 1.91959 -.00013 -.00010 -.00023 -.00033 1.91926 A1 1.81178 -.00003 .00027 .00008 .00035 1.81213 A2 1.88455 -.00006 -.00300 -.00039 -.00339 1.88115 A3 1.38051 -.00001 -.00015 -.00069 -.00086 1.37964 A4 2.19152 -.00002 -.00950 -.00208 -.01157 2.17995 A5 1.87491 -.00007 .00037 -.00027 .00008 1.87499 A6 2.16530 .00002 .00988 .00241 .01230 2.17759 A7 1.87428 .00009 -.00029 .00027 -.00003 1.87426 A8 1.84661 -.00001 -.00031 -.00001 -.00031 1.84630 A9 1.87174 .00015 -.00002 -.00004 -.00006 1.87168 A10 1.87274 .00005 -.00052 -.00009 -.00061 1.87213 A11 1.83340 -.00013 .00058 -.00021 .00037 1.83377 D1 3.33315 -.00004 -.03613 -.00979 -.04592 3.28723 D2 -.02674 .00004 .01082 -.00430 .00651 -.02023 D3 1.78350 -.00005 .01137 -.00506 .00633 1.78983 D4 -1.83697 -.00006 .01162 -.00410 .00751 -1.82946 D5 .98821 -.00006 -.00341 -.00250 -.00590 .98231 D6 -1.17739 -.00004 .00659 -.00015 .00644 -1.17095 D7 3.12634 -.00004 .00692 -.00015 .00677 3.13311 D8 5.30933 .00000 -.00382 -.00220 -.00602 5.30332 D9 3.14373 .00001 .00618 .00015 .00633 3.15006 D10 1.16428 .00002 .00650 .00015 .00666 1.17093 Item Value Threshold Converged? Maximum Force .000561 .000450 NO RMS Force .000147 .000300 YES Maximum Displacement .040266 .001800 NO RMS Displacement .011340 .001200 NO Predicted change in Energy=-1.293996D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 -1.093231 -.128602 -2.602936 2 8 -.810918 .017682 -1.696662 3 1 .140760 -.123364 -1.726562 4 7 1.084780 -.115174 .894306 5 7 -.258536 .120716 1.098921 6 1 1.331920 -.943373 1.424530 7 1 1.595283 .649045 1.322590 8 1 -.767942 -.641608 .662139 9 1 -.505149 .945772 .560432 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H .000000 2 O .960434 .000000 3 H 1.513537 .962538 .000000 4 N 4.120026 3.213166 2.785712 .000000 5 N 3.802976 2.851496 2.863978 1.379134 .000000 6 H 4.771341 3.906050 3.467082 1.013967 1.941097 7 H 4.821059 3.912072 3.465485 1.013939 1.940568 8 H 3.321100 2.449582 2.607721 1.940004 1.015584 9 H 3.392200 2.459536 2.605877 1.940349 1.015631 6 7 8 9 6 H .000000 7 H 1.617265 .000000 8 H 2.254267 2.772510 .000000 9 H 2.773149 2.254052 1.612197 .000000 Stoichiometry H6N2O Framework group C1[X(H6N2O)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 -2.814367 -.240293 .107098 2 8 -1.880407 -.052402 -.014749 3 1 -1.471111 -.923375 -.033813 4 7 1.291382 -.566156 .001036 5 7 .857828 .743054 .003965 6 1 1.882447 -.692175 .815217 7 1 1.899554 -.682129 -.801927 8 1 .242583 .854579 .804245 9 1 .259676 .864323 -.807832 ---------------------------------------------------------- Rotational constants (GHZ): 27.6892304 4.5795106 4.0980388 Isotopes: H-1,O-16,H-1,N-14,N-14,H-1,H-1,H-1,H-1 Standard basis: VSTO-3G (5D, 7F) There are 18 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 18 basis functions 54 primitive gaussians 11 alpha electrons 11 beta electrons nuclear repulsion energy 53.1153088752 Hartrees. Initial guess read from the read-write file: RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated. Closed-shell calculation: 11 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 9.94D-01 DiagD=T ESCF= 88.144907 Diff= 4.48D+00 RMSDP= 3.69D-01. It= 2 PL= 6.68D-02 DiagD=T ESCF= -15.632904 Diff=-1.04D+01 RMSDP= 1.25D-02. It= 3 PL= 2.03D-02 DiagD=F ESCF= -20.853521 Diff=-5.22D-01 RMSDP= 5.29D-03. It= 4 PL= 4.32D-03 DiagD=F ESCF= -21.452019 Diff=-5.98D-02 RMSDP= 9.57D-04. It= 5 PL= 2.39D-03 DiagD=F ESCF= -21.297002 Diff= 1.55D-02 RMSDP= 5.07D-04. 3-point extrapolation. It= 6 PL= 1.34D-03 DiagD=F ESCF= -21.302038 Diff=-5.04D-04 RMSDP= 6.26D-04. It= 7 PL= 8.84D-03 DiagD=F ESCF= -21.340055 Diff=-3.80D-03 RMSDP= 1.45D-03. It= 8 PL= 3.87D-03 DiagD=F ESCF= -21.286416 Diff= 5.36D-03 RMSDP= 7.98D-04. It= 9 PL= 2.19D-03 DiagD=F ESCF= -21.298748 Diff=-1.23D-03 RMSDP= 9.99D-04. It= 10 PL= 6.02D-05 DiagD=F ESCF= -21.311104 Diff=-1.24D-03 RMSDP= 1.73D-05. It= 11 PL= 3.00D-05 DiagD=F ESCF= -21.304190 Diff= 6.91D-04 RMSDP= 8.28D-06. It= 12 PL= 1.72D-05 DiagD=F ESCF= -21.304191 Diff=-1.42D-07 RMSDP= 9.11D-06. It= 13 PL= 2.58D-06 DiagD=F ESCF= -21.304192 Diff=-1.06D-07 RMSDP= 7.14D-07. Energy= -.078292985237 NIter= 14. Dipole moment= -.358854 -.639941 .062295 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -.000040145 -.000038549 -.000321716 2 8 .000033622 .000013796 .000402591 3 1 .000010222 .000012616 -.000077469 4 7 .000459421 -.000017178 .000015427 5 7 -.000184763 -.000017751 .000165042 6 1 -.000054836 .000008713 .000009794 7 1 .000056903 .000015265 -.000032807 8 1 -.000165929 .000102458 -.000115037 9 1 -.000114495 -.000079370 -.000045826 ------------------------------------------------------------------- Cartesian Forces: Max .000459421 RMS .000152759 Internal Forces: Max .000454647 RMS .000122884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 35 out of a maximum of 39 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 14 16 15 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 Trust test= 1.45D+00 RLast= 5.34D-02 DXMaxT set to 5.00D-01 Eigenvalues --- .00028 .00123 .00205 .00371 .01287 Eigenvalues --- .04428 .06019 .06387 .10509 .13149 Eigenvalues --- .16847 .20359 .24001 .24895 .37197 Eigenvalues --- .38812 .40253 .45913 .57372 .60633 Eigenvalues --- .897731000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.45779666D-07. Quartic linear search produced a step of .71946. Iteration 1 RMS(Cart)= .00786773 RMS(Int)= .00013471 Iteration 2 RMS(Cart)= .00013890 RMS(Int)= .00000543 Iteration 3 RMS(Cart)= .00000320 RMS(Int)= .00000487 TrRot= .000000 .000000 .000000 .000000 .000000 .000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81496 .00032 .00005 .00026 .00031 1.81526 R2 1.81893 .00001 .00004 .00000 .00004 1.81897 R3 5.26423 .00000 .00566 -.00012 .00554 5.26977 R4 2.60619 .00045 .00015 .00024 .00039 2.60657 R5 1.91612 -.00002 .00005 -.00004 .00001 1.91613 R6 1.91607 .00003 -.00013 -.00001 -.00015 1.91592 R7 1.91918 .00006 .00041 .00008 .00049 1.91967 R8 1.91926 -.00001 -.00024 .00001 -.00023 1.91904 A1 1.81213 -.00010 .00025 -.00022 .00004 1.81216 A2 1.88115 -.00005 -.00244 .00003 -.00241 1.87874 A3 1.37964 -.00002 -.00062 .00010 -.00053 1.37912 A4 2.17995 -.00001 -.00832 .00035 -.00797 2.17198 A5 1.87499 -.00004 .00006 -.00023 -.00019 1.87481 A6 2.17759 .00000 .00885 -.00051 .00834 2.18593 A7 1.87426 .00006 -.00002 .00011 .00008 1.87434 A8 1.84630 .00001 -.00022 .00015 -.00007 1.84623 A9 1.87168 .00022 -.00004 .00023 .00018 1.87187 A10 1.87213 .00012 -.00044 .00015 -.00029 1.87184 A11 1.83377 -.00018 .00027 -.00061 -.00035 1.83342 D1 3.28723 -.00004 -.03304 .00000 -.03304 3.25418 D2 -.02023 .00002 .00468 -.00556 -.00088 -.02111 D3 1.78983 -.00005 .00455 -.00578 -.00122 1.78861 D4 -1.82946 -.00004 .00540 -.00577 -.00038 -1.82984 D5 .98231 -.00004 -.00425 -.00092 -.00517 .97714 D6 -1.17095 -.00003 .00463 -.00132 .00331 -1.16764 D7 3.13311 -.00005 .00487 -.00144 .00344 3.13655 D8 5.30332 .00001 -.00433 -.00039 -.00472 5.29859 D9 3.15006 .00002 .00455 -.00079 .00376 3.15382 D10 1.17093 .00000 .00479 -.00091 .00389 1.17482 Item Value Threshold Converged? Maximum Force .000455 .000450 NO RMS Force .000123 .000300 YES Maximum Displacement .026881 .001800 NO RMS Displacement .007864 .001200 NO Predicted change in Energy=-8.605515D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 -1.093213 -.112167 -2.606972 2 8 -.812686 .007916 -1.696131 3 1 .139308 -.130595 -1.728422 4 7 1.085889 -.110097 .894571 5 7 -.258105 .123809 1.098391 6 1 1.332846 -.940340 1.421680 7 1 1.595190 .652583 1.326831 8 1 -.766428 -.638876 .660378 9 1 -.505192 .948750 .560168 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H .000000 2 O .960597 .000000 3 H 1.513703 .962559 .000000 4 N 4.124232 3.214071 2.788643 .000000 5 N 3.805628 2.851376 2.865926 1.379338 .000000 6 H 4.775109 3.901697 3.464587 1.013970 1.941148 7 H 4.825676 3.918132 3.473835 1.013862 1.940744 8 H 3.325625 2.444098 2.604817 1.940498 1.015843 9 H 3.391473 2.463860 2.611132 1.940237 1.015511 6 7 8 9 6 H .000000 7 H 1.617166 .000000 8 H 2.253312 2.772953 .000000 9 H 2.772949 2.255458 1.612092 .000000 Stoichiometry H6N2O Framework group C1[X(H6N2O)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 -2.818175 -.239478 .081007 2 8 -1.880463 -.052500 -.011095 3 1 -1.473041 -.924317 -.032612 4 7 1.292302 -.566021 -.000522 5 7 .857644 .743032 .004590 6 1 1.877829 -.694624 .817252 7 1 1.906131 -.678399 -.799585 8 1 .239145 .851961 .803045 9 1 .262198 .865781 -.808823 ---------------------------------------------------------- Rotational constants (GHZ): 27.7068770 4.5770325 4.0959799 Isotopes: H-1,O-16,H-1,N-14,N-14,H-1,H-1,H-1,H-1 Standard basis: VSTO-3G (5D, 7F) There are 18 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 18 basis functions 54 primitive gaussians 11 alpha electrons 11 beta electrons nuclear repulsion energy 53.1081541732 Hartrees. Initial guess read from the read-write file: RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated. Closed-shell calculation: 11 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 9.96D-01 DiagD=T ESCF= 88.066186 Diff= 4.47D+00 RMSDP= 3.69D-01. It= 2 PL= 6.68D-02 DiagD=T ESCF= -15.646907 Diff=-1.04D+01 RMSDP= 1.25D-02. It= 3 PL= 2.03D-02 DiagD=F ESCF= -20.857747 Diff=-5.21D-01 RMSDP= 5.27D-03. It= 4 PL= 4.32D-03 DiagD=F ESCF= -21.451816 Diff=-5.94D-02 RMSDP= 9.49D-04. It= 5 PL= 2.40D-03 DiagD=F ESCF= -21.297477 Diff= 1.54D-02 RMSDP= 5.02D-04. 3-point extrapolation. It= 6 PL= 1.34D-03 DiagD=F ESCF= -21.302408 Diff=-4.93D-04 RMSDP= 6.20D-04. It= 7 PL= 8.85D-03 DiagD=F ESCF= -21.339579 Diff=-3.72D-03 RMSDP= 1.44D-03. It= 8 PL= 3.87D-03 DiagD=F ESCF= -21.287131 Diff= 5.24D-03 RMSDP= 7.90D-04. It= 9 PL= 2.19D-03 DiagD=F ESCF= -21.299191 Diff=-1.21D-03 RMSDP= 9.90D-04. It= 10 PL= 6.07D-05 DiagD=F ESCF= -21.311280 Diff=-1.21D-03 RMSDP= 1.71D-05. It= 11 PL= 3.02D-05 DiagD=F ESCF= -21.304516 Diff= 6.76D-04 RMSDP= 8.24D-06. It= 12 PL= 1.74D-05 DiagD=F ESCF= -21.304517 Diff=-1.40D-07 RMSDP= 9.15D-06. It= 13 PL= 2.66D-06 DiagD=F ESCF= -21.304518 Diff=-1.06D-07 RMSDP= 7.30D-07. Energy= -.078294183565 NIter= 14. Dipole moment= -.362595 -.639920 .045453 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 .000007020 -.000019358 -.000190513 2 8 .000017167 .000004218 .000273430 3 1 -.000017652 .000015367 -.000062873 4 7 .000194877 -.000096859 .000032676 5 7 -.000037106 -.000190117 .000054455 6 1 -.000031925 .000012828 -.000005435 7 1 .000043125 .000074967 -.000010423 8 1 -.000049664 .000206221 -.000015390 9 1 -.000125842 -.000007266 -.000075929 ------------------------------------------------------------------- Cartesian Forces: Max .000273430 RMS .000101998 Internal Forces: Max .000203229 RMS .000080979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 36 out of a maximum of 39 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 14 15 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Trust test= 1.39D+00 RLast= 3.70D-02 DXMaxT set to 5.00D-01 Eigenvalues --- .00028 .00117 .00218 .00310 .01287 Eigenvalues --- .04444 .05836 .06318 .10050 .13314 Eigenvalues --- .16870 .20104 .20529 .23968 .37175 Eigenvalues --- .40123 .40643 .53106 .56953 .61672 Eigenvalues --- .745821000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.57447074D-07. Quartic linear search produced a step of .55892. Iteration 1 RMS(Cart)= .00309269 RMS(Int)= .00002823 Iteration 2 RMS(Cart)= .00003007 RMS(Int)= .00000134 Iteration 3 RMS(Cart)= .00000037 RMS(Int)= .00000131 TrRot= .000000 .000000 .000000 .000000 .000000 .000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81526 .00018 .00017 .00015 .00032 1.81558 R2 1.81897 -.00002 .00002 -.00001 .00001 1.81898 R3 5.26977 -.00002 .00310 -.00198 .00112 5.27089 R4 2.60657 .00020 .00022 .00006 .00028 2.60685 R5 1.91613 -.00002 .00000 -.00005 -.00005 1.91608 R6 1.91592 .00007 -.00008 .00006 -.00002 1.91590 R7 1.91967 -.00012 .00027 -.00015 .00013 1.91979 R8 1.91904 .00006 -.00013 .00011 -.00001 1.91903 A1 1.81216 -.00011 .00002 -.00024 -.00022 1.81194 A2 1.87874 -.00004 -.00135 .00037 -.00098 1.87777 A3 1.37912 -.00003 -.00030 .00035 .00005 1.37916 A4 2.17198 .00001 -.00445 .00182 -.00263 2.16935 A5 1.87481 -.00001 -.00010 -.00011 -.00022 1.87458 A6 2.18593 -.00002 .00466 -.00216 .00250 2.18843 A7 1.87434 .00002 .00004 .00002 .00007 1.87440 A8 1.84623 .00002 -.00004 .00020 .00017 1.84640 A9 1.87187 .00017 .00010 .00022 .00032 1.87218 A10 1.87184 .00012 -.00016 .00023 .00006 1.87190 A11 1.83342 -.00015 -.00020 -.00050 -.00070 1.83272 D1 3.25418 -.00003 -.01847 .00587 -.01260 3.24159 D2 -.02111 .00000 -.00049 -.00444 -.00494 -.02605 D3 1.78861 -.00003 -.00068 -.00441 -.00509 1.78353 D4 -1.82984 -.00001 -.00021 -.00476 -.00498 -1.83482 D5 .97714 -.00002 -.00289 .00039 -.00250 .97464 D6 -1.16764 -.00002 .00185 -.00161 .00024 -1.16739 D7 3.13655 -.00005 .00192 -.00179 .00013 3.13668 D8 5.29859 .00002 -.00264 .00076 -.00188 5.29672 D9 3.15382 .00002 .00210 -.00123 .00087 3.15468 D10 1.17482 -.00001 .00217 -.00142 .00075 1.17557 Item Value Threshold Converged? Maximum Force .000203 .000450 YES RMS Force .000081 .000300 YES Maximum Displacement .012163 .001800 NO RMS Displacement .003092 .001200 NO Predicted change in Energy=-4.014823D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 -1.092636 -.105439 -2.608553 2 8 -.813387 .003670 -1.695763 3 1 .139272 -.129921 -1.729286 4 7 1.086392 -.106980 .894121 5 7 -.257836 .126370 1.098036 6 1 1.333093 -.938213 1.419741 7 1 1.595514 .654949 1.327891 8 1 -.766234 -.635570 .658659 9 1 -.505127 .951829 .560713 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H .000000 2 O .960765 .000000 3 H 1.513706 .962564 .000000 4 N 4.125153 3.213861 2.789234 .000000 5 N 3.806498 2.851141 2.866553 1.379486 .000000 6 H 4.775440 3.898832 3.463368 1.013945 1.941104 7 H 4.827000 3.920389 3.476060 1.013853 1.940910 8 H 3.325996 2.440114 2.603440 1.940895 1.015910 9 H 3.392230 2.466924 2.613337 1.940405 1.015505 6 7 8 9 6 H .000000 7 H 1.617240 .000000 8 H 2.253445 2.773295 .000000 9 H 2.772947 2.255968 1.611708 .000000 Stoichiometry H6N2O Framework group C1[X(H6N2O)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 -2.819260 -.239521 .070029 2 8 -1.880211 -.052483 -.009174 3 1 -1.473560 -.924529 -.035632 4 7 1.292332 -.566105 -.000996 5 7 .857648 .743092 .004854 6 1 1.875014 -.695896 .818590 7 1 1.908798 -.677239 -.798189 8 1 .236528 .851064 .801488 9 1 .264308 .867076 -.809901 ---------------------------------------------------------- Rotational constants (GHZ): 27.7050994 4.5774313 4.0960799 Isotopes: H-1,O-16,H-1,N-14,N-14,H-1,H-1,H-1,H-1 Standard basis: VSTO-3G (5D, 7F) There are 18 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 18 basis functions 54 primitive gaussians 11 alpha electrons 11 beta electrons nuclear repulsion energy 53.1064863964 Hartrees. Initial guess read from the read-write file: RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated. Closed-shell calculation: 11 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 9.97D-01 DiagD=T ESCF= 87.986948 Diff= 4.46D+00 RMSDP= 3.69D-01. It= 2 PL= 6.68D-02 DiagD=T ESCF= -15.662330 Diff=-1.04D+01 RMSDP= 1.25D-02. It= 3 PL= 2.03D-02 DiagD=F ESCF= -20.862402 Diff=-5.20D-01 RMSDP= 5.25D-03. It= 4 PL= 4.34D-03 DiagD=F ESCF= -21.451589 Diff=-5.89D-02 RMSDP= 9.39D-04. It= 5 PL= 2.41D-03 DiagD=F ESCF= -21.297816 Diff= 1.54D-02 RMSDP= 4.96D-04. 3-point extrapolation. It= 6 PL= 1.35D-03 DiagD=F ESCF= -21.302614 Diff=-4.80D-04 RMSDP= 6.13D-04. It= 7 PL= 8.89D-03 DiagD=F ESCF= -21.338834 Diff=-3.62D-03 RMSDP= 1.42D-03. It= 8 PL= 3.89D-03 DiagD=F ESCF= -21.287736 Diff= 5.11D-03 RMSDP= 7.81D-04. It= 9 PL= 2.20D-03 DiagD=F ESCF= -21.299479 Diff=-1.17D-03 RMSDP= 9.79D-04. It= 10 PL= 6.06D-05 DiagD=F ESCF= -21.311247 Diff=-1.18D-03 RMSDP= 1.69D-05. It= 11 PL= 3.02D-05 DiagD=F ESCF= -21.304662 Diff= 6.58D-04 RMSDP= 8.16D-06. It= 12 PL= 1.75D-05 DiagD=F ESCF= -21.304663 Diff=-1.37D-07 RMSDP= 9.14D-06. It= 13 PL= 2.71D-06 DiagD=F ESCF= -21.304664 Diff=-1.05D-07 RMSDP= 7.41D-07. Energy= -.078294721019 NIter= 14. Dipole moment= -.363993 -.640017 .035182 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 .000025926 -.000002741 -.000053276 2 8 .000001327 -.000001575 .000105376 3 1 -.000022248 .000010320 -.000034453 4 7 -.000015837 -.000092573 .000018239 5 7 .000044961 -.000186822 -.000018498 6 1 -.000006864 .000011848 -.000002260 7 1 .000021298 .000068904 .000004678 8 1 .000027801 .000169211 .000035024 9 1 -.000076364 .000023427 -.000054830 ------------------------------------------------------------------- Cartesian Forces: Max .000186822 RMS .000063324 Internal Forces: Max .000155960 RMS .000045925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 37 out of a maximum of 39 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 15 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 Trust test= 1.34D+00 RLast= 1.62D-02 DXMaxT set to 5.00D-01 Eigenvalues --- .00028 .00113 .00210 .00294 .01299 Eigenvalues --- .04321 .05797 .06253 .09739 .13437 Eigenvalues --- .16837 .19175 .20053 .22492 .37107 Eigenvalues --- .40006 .41169 .48446 .56967 .57993 Eigenvalues --- .812821000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.47955483D-07. Quartic linear search produced a step of .45855. Iteration 1 RMS(Cart)= .00110237 RMS(Int)= .00000334 Iteration 2 RMS(Cart)= .00000274 RMS(Int)= .00000009 TrRot= .000000 .000000 .000000 .000000 .000000 .000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81558 .00004 .00015 .00000 .00015 1.81573 R2 1.81898 -.00003 .00000 -.00002 -.00001 1.81897 R3 5.27089 -.00002 .00051 -.00269 -.00218 5.26871 R4 2.60685 .00000 .00013 -.00007 .00006 2.60691 R5 1.91608 -.00001 -.00002 -.00002 -.00004 1.91603 R6 1.91590 .00006 -.00001 .00009 .00008 1.91598 R7 1.91979 -.00016 .00006 -.00022 -.00016 1.91963 R8 1.91903 .00007 -.00001 .00012 .00011 1.91914 A1 1.81194 -.00007 -.00010 -.00015 -.00025 1.81169 A2 1.87777 -.00002 -.00045 .00066 .00021 1.87798 A3 1.37916 -.00002 .00002 .00044 .00046 1.37963 A4 2.16935 .00001 -.00121 .00116 -.00005 2.16930 A5 1.87458 .00001 -.00010 .00002 -.00008 1.87450 A6 2.18843 -.00002 .00114 -.00143 -.00029 2.18814 A7 1.87440 -.00001 .00003 -.00008 -.00005 1.87435 A8 1.84640 .00001 .00008 .00009 .00016 1.84656 A9 1.87218 .00008 .00015 .00011 .00026 1.87244 A10 1.87190 .00007 .00003 .00012 .00015 1.87205 A11 1.83272 -.00008 -.00032 -.00020 -.00052 1.83220 D1 3.24159 -.00002 -.00578 .00313 -.00265 3.23894 D2 -.02605 -.00001 -.00226 -.00111 -.00337 -.02942 D3 1.78353 -.00001 -.00233 -.00084 -.00317 1.78036 D4 -1.83482 .00001 -.00228 -.00135 -.00364 -1.83846 D5 .97464 .00000 -.00115 .00088 -.00027 .97437 D6 -1.16739 -.00001 .00011 -.00044 -.00033 -1.16772 D7 3.13668 -.00003 .00006 -.00051 -.00045 3.13622 D8 5.29672 .00002 -.00086 .00101 .00015 5.29686 D9 3.15468 .00001 .00040 -.00032 .00008 3.15477 D10 1.17557 -.00001 .00034 -.00039 -.00004 1.17553 Item Value Threshold Converged? Maximum Force .000156 .000450 YES RMS Force .000046 .000300 YES Maximum Displacement .004075 .001800 NO RMS Displacement .001102 .001200 YES Predicted change in Energy=-1.319440D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 -1.091635 -.103478 -2.608968 2 8 -.813411 .002845 -1.695455 3 1 .139653 -.127773 -1.728985 4 7 1.086377 -.105672 .893349 5 7 -.257756 .127807 1.097958 6 1 1.333124 -.937077 1.418630 7 1 1.595777 .656177 1.327031 8 1 -.766654 -.633599 .658437 9 1 -.505358 .953446 .560942 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H .000000 2 O .960843 .000000 3 H 1.513615 .962557 .000000 4 N 4.124314 3.212923 2.788083 .000000 5 N 3.806593 2.850882 2.866158 1.379518 .000000 6 H 4.774504 3.897254 3.462199 1.013922 1.941058 7 H 4.826112 3.920007 3.474782 1.013895 1.940936 8 H 3.326045 2.438863 2.603274 1.941035 1.015823 9 H 3.392512 2.467765 2.613204 1.940579 1.015565 6 7 8 9 6 H .000000 7 H 1.617354 .000000 8 H 2.253677 2.773378 .000000 9 H 2.773034 2.256109 1.611364 .000000 Stoichiometry H6N2O Framework group C1[X(H6N2O)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 -2.819069 -.240071 .067244 2 8 -1.879787 -.052366 -.008483 3 1 -1.473008 -.924250 -.037870 4 7 1.291756 -.566304 -.000958 5 7 .857815 .743174 .004805 6 1 1.873730 -.696495 .819039 7 1 1.908672 -.677641 -.797828 8 1 .235937 .851522 .800684 9 1 .265030 .867776 -.810335 ---------------------------------------------------------- Rotational constants (GHZ): 27.6944749 4.5795512 4.0974910 Isotopes: H-1,O-16,H-1,N-14,N-14,H-1,H-1,H-1,H-1 Standard basis: VSTO-3G (5D, 7F) There are 18 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 18 basis functions 54 primitive gaussians 11 alpha electrons 11 beta electrons nuclear repulsion energy 53.1092229941 Hartrees. Initial guess read from the read-write file: RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated. Closed-shell calculation: 11 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 9.97D-01 DiagD=T ESCF= 87.964510 Diff= 4.46D+00 RMSDP= 3.69D-01. It= 2 PL= 6.68D-02 DiagD=T ESCF= -15.665515 Diff=-1.04D+01 RMSDP= 1.25D-02. It= 3 PL= 2.03D-02 DiagD=F ESCF= -20.863383 Diff=-5.20D-01 RMSDP= 5.24D-03. It= 4 PL= 4.36D-03 DiagD=F ESCF= -21.451718 Diff=-5.88D-02 RMSDP= 9.36D-04. It= 5 PL= 2.42D-03 DiagD=F ESCF= -21.297910 Diff= 1.54D-02 RMSDP= 4.95D-04. 3-point extrapolation. It= 6 PL= 1.35D-03 DiagD=F ESCF= -21.302674 Diff=-4.76D-04 RMSDP= 6.11D-04. It= 7 PL= 8.93D-03 DiagD=F ESCF= -21.338679 Diff=-3.60D-03 RMSDP= 1.42D-03. It= 8 PL= 3.90D-03 DiagD=F ESCF= -21.287889 Diff= 5.08D-03 RMSDP= 7.79D-04. It= 9 PL= 2.21D-03 DiagD=F ESCF= -21.299558 Diff=-1.17D-03 RMSDP= 9.77D-04. It= 10 PL= 6.01D-05 DiagD=F ESCF= -21.311249 Diff=-1.17D-03 RMSDP= 1.68D-05. It= 11 PL= 3.01D-05 DiagD=F ESCF= -21.304707 Diff= 6.54D-04 RMSDP= 8.11D-06. It= 12 PL= 1.74D-05 DiagD=F ESCF= -21.304709 Diff=-1.35D-07 RMSDP= 9.08D-06. It= 13 PL= 2.70D-06 DiagD=F ESCF= -21.304710 Diff=-1.03D-07 RMSDP= 7.40D-07. Energy= -.078294887850 NIter= 14. Dipole moment= -.364014 -.640222 .031247 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 .000017696 .000006189 .000011396 2 8 -.000005051 -.000004760 .000005681 3 1 -.000011623 .000005261 -.000012608 4 7 -.000071830 -.000047824 .000008156 5 7 .000045442 -.000085665 -.000033376 6 1 .000006940 .000009650 .000006869 7 1 .000006175 .000031008 .000001390 8 1 .000033637 .000068593 .000028850 9 1 -.000021387 .000017548 -.000016358 ------------------------------------------------------------------- Cartesian Forces: Max .000085665 RMS .000032091 Internal Forces: Max .000080742 RMS .000022367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 38 out of a maximum of 39 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 15 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Trust test= 1.26D+00 RLast= 6.91D-03 DXMaxT set to 5.00D-01 Eigenvalues --- .00028 .00116 .00201 .00288 .01314 Eigenvalues --- .03948 .06010 .06122 .09822 .13501 Eigenvalues --- .16790 .18841 .19970 .21693 .36969 Eigenvalues --- .39212 .40877 .41443 .57374 .57638 Eigenvalues --- .821871000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.37943566D-08. Quartic linear search produced a step of .33564. Iteration 1 RMS(Cart)= .00041378 RMS(Int)= .00000030 Iteration 2 RMS(Cart)= .00000030 RMS(Int)= .00000001 TrRot= .000000 .000000 .000000 .000000 .000000 .000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81573 -.00002 .00005 -.00004 .00001 1.81574 R2 1.81897 -.00001 .00000 -.00001 -.00001 1.81895 R3 5.26871 .00000 -.00073 -.00040 -.00113 5.26758 R4 2.60691 -.00006 .00002 -.00008 -.00006 2.60685 R5 1.91603 .00000 -.00001 .00000 -.00001 1.91602 R6 1.91598 .00003 .00003 .00004 .00007 1.91605 R7 1.91963 -.00008 -.00006 -.00011 -.00016 1.91946 R8 1.91914 .00003 .00004 .00004 .00008 1.91922 A1 1.81169 -.00002 -.00008 -.00002 -.00011 1.81158 A2 1.87798 -.00001 .00007 .00033 .00040 1.87838 A3 1.37963 -.00001 .00016 -.00009 .00006 1.37969 A4 2.16930 .00002 -.00002 .00029 .00027 2.16957 A5 1.87450 .00001 -.00003 .00005 .00002 1.87452 A6 2.18814 -.00001 -.00010 -.00026 -.00035 2.18778 A7 1.87435 -.00001 -.00002 -.00003 -.00005 1.87430 A8 1.84656 .00000 .00005 .00000 .00006 1.84662 A9 1.87244 .00001 .00009 .00003 .00011 1.87255 A10 1.87205 .00002 .00005 .00003 .00008 1.87213 A11 1.83220 -.00001 -.00018 .00003 -.00015 1.83205 D1 3.23894 -.00001 -.00089 -.00016 -.00105 3.23789 D2 -.02942 -.00001 -.00113 .00049 -.00064 -.03006 D3 1.78036 .00000 -.00106 .00049 -.00058 1.77978 D4 -1.83846 .00001 -.00122 .00059 -.00064 -1.83909 D5 .97437 .00001 -.00009 .00031 .00023 .97460 D6 -1.16772 -.00001 -.00011 .00004 -.00007 -1.16780 D7 3.13622 -.00001 -.00015 .00002 -.00013 3.13610 D8 5.29686 .00001 .00005 .00025 .00030 5.29717 D9 3.15477 .00000 .00003 -.00002 .00001 3.15477 D10 1.17553 -.00001 -.00001 -.00004 -.00005 1.17548 Item Value Threshold Converged? Maximum Force .000081 .000450 YES RMS Force .000022 .000300 YES Maximum Displacement .000943 .001800 YES RMS Displacement .000414 .001200 YES Predicted change in Energy=-2.810258D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(2,1) 0.9608 -DE/DX = 0. ! ! R2 R(3,2) 0.9626 -DE/DX = 0. ! ! R3 R(4,3) 2.7881 -DE/DX = 0. ! ! R4 R(5,4) 1.3795 -DE/DX = -0.0001 ! ! R5 R(6,4) 1.0139 -DE/DX = 0. ! ! R6 R(7,4) 1.0139 -DE/DX = 0. ! ! R7 R(8,5) 1.0158 -DE/DX = -0.0001 ! ! R8 R(9,5) 1.0156 -DE/DX = 0. ! ! A1 A(1,2,3) 103.8023 -DE/DX = 0. ! ! A2 A(2,3,4) 107.6002 -DE/DX = 0. ! ! A3 A(3,4,5) 79.0468 -DE/DX = 0. ! ! A4 A(3,4,6) 124.2916 -DE/DX = 0. ! ! A5 A(5,4,6) 107.401 -DE/DX = 0. ! ! A6 A(3,4,7) 125.371 -DE/DX = 0. ! ! A7 A(5,4,7) 107.3925 -DE/DX = 0. ! ! A8 A(6,4,7) 105.8 -DE/DX = 0. ! ! A9 A(4,5,8) 107.2829 -DE/DX = 0. ! ! A10 A(4,5,9) 107.2607 -DE/DX = 0. ! ! A11 A(8,5,9) 104.9773 -DE/DX = 0. ! ! D1 D(4,3,2,1) 185.5775 -DE/DX = 0. ! ! D2 D(5,4,3,2) -1.6858 -DE/DX = 0. ! ! D3 D(6,4,3,2) 102.0069 -DE/DX = 0. ! ! D4 D(7,4,3,2) -105.3358 -DE/DX = 0. ! ! D5 D(8,5,4,3) 55.8275 -DE/DX = 0. ! ! D6 D(8,5,4,6) -66.9057 -DE/DX = 0. ! ! D7 D(8,5,4,7) 179.6924 -DE/DX = 0. ! ! D8 D(9,5,4,3) 303.4879 -DE/DX = 0. ! ! D9 D(9,5,4,6) 180.7547 -DE/DX = 0. ! ! D10 D(9,5,4,7) 67.3528 -DE/DX = 0. ! ----------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.35571 -1.33463 -1.00613 -.67107 -.65991 Alpha occ. eigenvalues -- -.59648 -.55231 -.49903 -.49350 -.46056 Alpha occ. eigenvalues -- -.32920 Alpha virt. eigenvalues -- .13391 .16012 .18937 .19657 .22772 Alpha virt. eigenvalues -- .23292 .24490 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H .590221 .223034 -.040327 -.000003 .000123 .000004 2 O .223034 6.018540 .223737 -.000018 -.000247 .000001 3 H -.040327 .223737 .579258 .000058 -.000114 -.000030 4 N -.000003 -.000018 .000058 4.674390 .231329 .258938 5 N .000123 -.000247 -.000114 .231329 4.669002 -.020449 6 H .000004 .000001 -.000030 .258938 -.020449 .622754 7 H .000003 .000000 -.000026 .258962 -.020531 -.046394 8 H .000072 .000418 -.000711 -.019746 .258843 -.005135 9 H .000073 .000362 -.000698 -.019854 .258794 .006709 7 8 9 1 H .000003 .000072 .000073 2 O .000000 .000418 .000362 3 H -.000026 -.000711 -.000698 4 N .258962 -.019746 -.019854 5 N -.020531 .258843 .258794 6 H -.046394 -.005135 .006709 7 H .622416 .006700 -.004994 8 H .006700 .607417 -.044908 9 H -.004994 -.044908 .608049 Total atomic charges: 1 1 H .226800 2 O -.465829 3 H .238852 4 N -.384055 5 N -.376749 6 H .183601 7 H .183864 8 H .197051 9 H .196466 Sum of Mulliken charges= .00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H .000000 2 O -.000177 3 H .000000 4 N -.016590 5 N .016767 6 H .000000 7 H .000000 8 H .000000 9 H .000000 Sum of Mulliken charges= .00000 1\1\GINC-RUM\FOpt\RAM1\ZDO\H6N2O1\ \05-Apr-1900\0\\#N AM1 OPT\\Hidrazi na/1 agua\\0,1\H,0.014929836,2.5494819834,-1.2285057472\O,-0.099312680 3,1.6698584574,-0.8591404763\H,0.4565845435,1.6767745802,-0.0733630746 \N,0.4438660565,-0.9001101211,0.9910199529\N,-0.4087952906,-1.05560522 74,-0.0822275751\H,1.1980221993,-1.5684005089,0.8784404971\H,-0.059428 9144,-1.1892710361,1.8223220502\H,0.0952920744,-0.7606237573,-0.913358 1698\H,-1.1563936573,-0.3768214811,0.0260416101\\Version=IBM-RS6000-G9 4RevB.3\HF=-0.0782949\RMSD=0.000e+00\RMSF=3.209e-05\Dipole=0.3878723,- 0.1462546,-0.6095333\PG=C01 [X(H6N2O1)]\\@ IF YOU'RE NOT PART OF THE SOLUTION, THEN YOU'RE PART OF THE PRECIPITATE. Job cpu time: 0 days 0 hours 0 minutes 34.4 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 94 Wed Apr 5 16:18:42 EST 2000