******************************************************************************* ** Site#: 29624 E-mail support: MrMOPAC@ATT.net Version 18.305W 64BITS ** ******************************************************************************* ** Cite this program as: MOPAC2016, Version: 18.305W, James J. P. Stewart, ** ** Stewart Computational Chemistry, web-site: HTTP://OpenMOPAC.net. ** ******************************************************************************* ** ** ** MOPAC2016 ** ** ** ******************************************************************************* MNDO CALCULATION RESULTS ******************************************************************************* * CALCULATION DONE: Fri Nov 09 09:25:48 2018 * * MNDO - The MNDO Hamiltonian to be used * RESIDUES - DETERMINE THE SEQUENCE OF RESIDUES * IRC=N - INTRINSIC REACTION COORDINATE 1 DEFINED * DRC - DYNAMIC REACTION COORDINATE CALCULATION * T= - A TIME OF 172800.0 SECONDS REQUESTED * DUMP=N - RESTART FILE WRITTEN EVERY 7200.000 SECONDS * BIGCYCLES= DO A MAXIMUM OF 1 BIG STEPS * LARGE - EXPANDED OUTPUT TO BE PRINTED * HTML - WRITE HTML SCRIPT TO GENERATE ANIMATION USING JSMOL * - TO DISPLAY IN PDB FORMAT, ADD "PDBOUT" * T-PRIOR - TIME TAKES PRIORITY IN DRC ******************************************************************************* IRC=1 DRC T-priority large bigcycles=1 mndo HTML N2 one complete vibrational cycle (To see N-N distance, click on "Script" at the bottom.) ATOM CHEMICAL X Y Z NUMBER SYMBOL (ANGSTROMS) (ANGSTROMS) (ANGSTROMS) 1 N 0.00000000 0.00000000 0.00000000 2 N 1.10380157 0.00000000 0.00000000 CARTESIAN COORDINATES NO. ATOM X Y Z 1 N 0.0000 0.0000 0.0000 2 N 1.1038 0.0000 0.0000 N: (MNDO): M.J.S. DEWAR, W. THIEL, J. AM. CHEM. SOC., 99, 4899, (1977) Empirical Formula: N2 = 2 atoms MOLECULAR POINT GROUP : D*h RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 5 HEAT OF FORMATION = 8.257615 KCALS/MOLE GRADIENT NORM = 0.01190 MOLECULAR WEIGHT = 28.01 FOR POINT-GROUP D*h THERE ARE 120 UNIQUE SYMMETRY FUNCTIONS. STEP: 1 TIME = 0.00 SECS, INTEGRAL = 0.00 TIME LEFT: 172800.00 STEP: 2 TIME = 0.02 SECS, INTEGRAL = 0.02 TIME LEFT: 172799.98 STEP: 3 TIME = 0.00 SECS, INTEGRAL = 0.02 TIME LEFT: 172799.98 STEP: 4 INTEGRAL = 0.02 TIME LEFT: 172799.98 STEP: 5 INTEGRAL = 0.02 TIME LEFT: 172799.98 STEP: 6 INTEGRAL = 0.02 TIME LEFT: 172799.98 INITIAL VELOCITY IN DRC (Angstroms/Femtosecond) 0.50000 -0.00000 -0.00000 -0.50000 0.00000 0.00000 BY DEFAULT, ONE QUANTUM OF ENERGY, EQUIVALENT TO 2738.836 CM(-1) WILL BE USED TO START THE DRC THIS REPRESENTS AN ENERGY OF 7.83 KCALS/MOLE TIME PRIORITY, INTERVAL = 0.10 FEMTOSECONDS FEMTOSECONDS POINT POTENTIAL + KINETIC = TOTAL ERROR REF% MOVEMENT 0.000 1 8.25763 7.82899 16.08662 0.00000 1 % 0.0000 CARTESIAN GEOMETRY VELOCITY (IN CM/SEC) ATOM X Y Z X Y Z 1 N -0.55190 0.00000 0.00000 152925.8 -0.0 -0.0 2 N 0.55190 0.00000 0.00000 -152925.8 0.0 0.0 FINAL GEOMETRY OBTAINED CHARGE IRC=1 DRC T-PRIORITY LARGE BIGCYCLES=1 MNDO HTML RESIDUES CONTROL_no_MOZYME N2 one complete vibrational cycle (To see N-N distance, click on "Script" at the bottom.) N 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0000 1AA* N 1.103802 1 0.000000 0 0.000000 0 1 0 0 0.0000 1AB* FEMTOSECONDS POINT POTENTIAL + KINETIC = TOTAL ERROR REF% MOVEMENT FEMTOSECONDS POINT POTENTIAL + KINETIC = TOTAL ERROR REF% MOVEMENT 0.100 2 8.27876 7.82878 16.10754 0.02093 2 % 0.0031 CARTESIAN GEOMETRY VELOCITY (IN CM/SEC) ATOM X Y Z X Y Z 1 N -0.55037 0.00000 -0.00000 152923.8 0.0 -7.1 2 N 0.55037 -0.00000 0.00000 -152923.8 -0.0 7.1 FINAL GEOMETRY OBTAINED CHARGE IRC=1 DRC T-PRIORITY LARGE BIGCYCLES=1 MNDO HTML RESIDUES CONTROL_no_MOZYME N2 one complete vibrational cycle (To see N-N distance, click on "Script" at the bottom.) N 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0000 2AA* N 1.100743 1 0.000000 0 0.000000 0 1 0 0 0.0000 2AB* FEMTOSECONDS POINT POTENTIAL + KINETIC = TOTAL ERROR REF% MOVEMENT 0.200 3 8.34211 7.74495 16.08706 0.00045 3 % 0.0061 CARTESIAN GEOMETRY VELOCITY (IN CM/SEC) ATOM X Y Z X Y Z 1 N -0.54885 0.00000 -0.00000 152102.9 0.0 -3.8 2 N 0.54885 -0.00000 0.00000 -152102.9 -0.0 3.8 FINAL GEOMETRY OBTAINED CHARGE IRC=1 DRC T-PRIORITY LARGE BIGCYCLES=1 MNDO HTML RESIDUES CONTROL_no_MOZYME N2 one complete vibrational cycle (To see N-N distance, click on "Script" at the bottom.) N 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0000 3AA* N 1.097690 1 0.000000 0 0.000000 0 1 0 0 0.0000 3AB* FEMTOSECONDS POINT POTENTIAL + KINETIC = TOTAL ERROR REF% MOVEMENT 0.300 4 8.44748 7.63922 16.08669 0.00008 4 % 0.0091 CARTESIAN GEOMETRY VELOCITY (IN CM/SEC) ATOM X Y Z X Y Z 1 N -0.54733 0.00000 -0.00000 151061.0 0.0 -4.8 2 N 0.54733 -0.00000 0.00000 -151061.0 -0.0 4.8 FINAL GEOMETRY OBTAINED CHARGE IRC=1 DRC T-PRIORITY LARGE BIGCYCLES=1 MNDO HTML RESIDUES CONTROL_no_MOZYME N2 one complete vibrational cycle (To see N-N distance, click on "Script" at the bottom.) N 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0000 4AA* N 1.094658 1 0.000000 0 0.000000 0 1 0 0 0.0000 4AB* FEMTOSECONDS POINT POTENTIAL + KINETIC = TOTAL ERROR REF% MOVEMENT 0.400 5 8.59442 7.49227 16.08670 0.00008 5 % 0.0122 CARTESIAN GEOMETRY VELOCITY (IN CM/SEC) ATOM X Y Z X Y Z 1 N -0.54583 0.00000 -0.00000 149601.1 0.0 -4.8 2 N 0.54583 -0.00000 0.00000 -149601.1 -0.0 4.8 FINAL GEOMETRY OBTAINED CHARGE IRC=1 DRC T-PRIORITY LARGE BIGCYCLES=1 MNDO HTML RESIDUES CONTROL_no_MOZYME N2 one complete vibrational cycle (To see N-N distance, click on "Script" at the bottom.) N 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0000 5AA* N 1.091650 1 0.000000 0 0.000000 0 1 0 0 0.0000 5AB* FEMTOSECONDS POINT POTENTIAL + KINETIC = TOTAL ERROR REF% MOVEMENT 0.500 6 8.78196 7.30470 16.08665 0.00004 6 % 0.0151 CARTESIAN GEOMETRY VELOCITY (IN CM/SEC) ATOM X Y Z X Y Z 1 N -0.54434 0.00000 -0.00000 147716.5 0.0 -4.9 2 N 0.54434 -0.00000 0.00000 -147716.5 -0.0 4.9 FINAL GEOMETRY OBTAINED CHARGE IRC=1 DRC T-PRIORITY LARGE BIGCYCLES=1 MNDO HTML RESIDUES CONTROL_no_MOZYME N2 one complete vibrational cycle (To see N-N distance, click on "Script" at the bottom.) N 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0000 6AA* N 1.088676 1 0.000000 0 0.000000 0 1 0 0 0.0000 6AB* FEMTOSECONDS POINT POTENTIAL + KINETIC = TOTAL ERROR REF% MOVEMENT 0.600 7 9.00858 7.07803 16.08661 -0.00000 7 % 0.0181 CARTESIAN GEOMETRY VELOCITY (IN CM/SEC) ATOM X Y Z X Y Z 1 N -0.54287 0.00000 -0.00000 145406.6 0.0 -4.9 2 N 0.54287 -0.00000 0.00000 -145406.6 -0.0 4.9 FINAL GEOMETRY OBTAINED CHARGE IRC=1 DRC T-PRIORITY LARGE BIGCYCLES=1 MNDO HTML RESIDUES CONTROL_no_MOZYME N2 one complete vibrational cycle (To see N-N distance, click on "Script" at the bottom.) N 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0000 7AA* N 1.085745 1 0.000000 0 0.000000 0 1 0 0 0.0000 7AB* FEMTOSECONDS POINT POTENTIAL + KINETIC = TOTAL ERROR REF% MOVEMENT 0.700 8 9.27229 6.81428 16.08657 -0.00004 8 % 0.0209 CARTESIAN GEOMETRY VELOCITY (IN CM/SEC) ATOM X Y Z X Y Z 1 N -0.54143 0.00000 -0.00000 142671.7 0.0 -4.9 2 N 0.54143 -0.00000 0.00000 -142671.7 -0.0 4.9 FINAL GEOMETRY OBTAINED CHARGE IRC=1 DRC T-PRIORITY LARGE BIGCYCLES=1 MNDO HTML RESIDUES CONTROL_no_MOZYME N2 one complete vibrational cycle (To see N-N distance, click on "Script" at the bottom.) N 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0000 8AA* N 1.082863 1 0.000000 0 0.000000 0 1 0 0 0.0000 8AB* FEMTOSECONDS POINT POTENTIAL + KINETIC = TOTAL ERROR REF% MOVEMENT 0.800 9 9.57059 6.51594 16.08653 -0.00008 9 % 0.0238 CARTESIAN GEOMETRY VELOCITY (IN CM/SEC) ATOM X Y Z X Y Z 1 N -0.54002 0.00000 -0.00000 139513.6 0.0 -4.9 2 N 0.54002 -0.00000 0.00000 -139513.6 -0.0 4.9 FINAL GEOMETRY OBTAINED CHARGE IRC=1 DRC T-PRIORITY LARGE BIGCYCLES=1 MNDO HTML RESIDUES CONTROL_no_MOZYME N2 one complete vibrational cycle (To see N-N distance, click on "Script" at the bottom.) N 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0000 9AA* N 1.080040 1 0.000000 0 0.000000 0 1 0 0 0.0000 9AB* FEMTOSECONDS POINT POTENTIAL + KINETIC = TOTAL ERROR REF% MOVEMENT 0.900 10 9.90047 6.18602 16.08649 -0.00012 10 % 0.0265 CARTESIAN GEOMETRY VELOCITY (IN CM/SEC) ATOM X Y Z X Y Z 1 N -0.53864 0.00000 -0.00000 135935.7 0.0 -4.9 2 N 0.53864 -0.00000 0.00000 -135935.7 -0.0 4.9 FINAL GEOMETRY OBTAINED CHARGE IRC=1 DRC T-PRIORITY LARGE BIGCYCLES=1 MNDO HTML RESIDUES CONTROL_no_MOZYME N2 one complete vibrational cycle (To see N-N distance, click on "Script" at the bottom.) N 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0000 10AA* N 1.077285 1 0.000000 0 0.000000 0 1 0 0 0.0000 10AB* FEMTOSECONDS POINT POTENTIAL + KINETIC = TOTAL ERROR REF% MOVEMENT 1.000 11 10.25848 5.82797 16.08645 -0.00016 11 % 0.0292 CARTESIAN GEOMETRY VELOCITY (IN CM/SEC) ATOM X Y Z X Y Z 1 N -0.53730 0.00000 -0.00000 131943.1 0.0 -4.9 2 N 0.53730 -0.00000 0.00000 -131943.1 -0.0 4.9 FINAL GEOMETRY OBTAINED CHARGE IRC=1 DRC T-PRIORITY LARGE BIGCYCLES=1 MNDO HTML RESIDUES CONTROL_no_MOZYME N2 one complete vibrational cycle (To see N-N distance, click on "Script" at the bottom.) N 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0000 11AA* N 1.074606 1 0.000000 0 0.000000 0 1 0 0 0.0000 11AB* FEMTOSECONDS POINT POTENTIAL + KINETIC = TOTAL ERROR REF% MOVEMENT 1.100 12 10.64071 5.44570 16.08641 -0.00020 12 % 0.0318 CARTESIAN GEOMETRY VELOCITY (IN CM/SEC) ATOM X Y Z X Y Z 1 N -0.53601 0.00000 -0.00000 127542.4 0.0 -4.9 2 N 0.53601 -0.00000 0.00000 -127542.4 -0.0 4.9 FINAL GEOMETRY OBTAINED CHARGE IRC=1 DRC T-PRIORITY LARGE BIGCYCLES=1 MNDO HTML RESIDUES CONTROL_no_MOZYME N2 one complete vibrational cycle (To see N-N distance, click on "Script" at the bottom.) N 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0000 12AA* N 1.072010 1 0.000000 0 0.000000 0 1 0 0 0.0000 12AB* FEMTOSECONDS POINT POTENTIAL + KINETIC = TOTAL ERROR REF% MOVEMENT 1.200 13 11.04286 5.04351 16.08637 -0.00024 13 % 0.0343 CARTESIAN GEOMETRY VELOCITY (IN CM/SEC) ATOM X Y Z X Y Z 1 N -0.53475 0.00000 -0.00000 122742.3 0.0 -4.9 2 N 0.53475 -0.00000 0.00000 -122742.3 -0.0 4.9 FINAL GEOMETRY OBTAINED CHARGE IRC=1 DRC T-PRIORITY LARGE BIGCYCLES=1 MNDO HTML RESIDUES CONTROL_no_MOZYME N2 one complete vibrational cycle (To see N-N distance, click on "Script" at the bottom.) N 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0000 13AA* N 1.069507 1 0.000000 0 0.000000 0 1 0 0 0.0000 13AB* FEMTOSECONDS POINT POTENTIAL + KINETIC = TOTAL ERROR REF% MOVEMENT 1.300 13 11.46028 4.62605 16.08634 -0.00027 14 % 0.0367 CARTESIAN GEOMETRY VELOCITY (IN CM/SEC) ATOM X Y Z X Y Z 1 N -0.53355 0.00000 -0.00000 117552.9 0.0 -4.9 2 N 0.53355 -0.00000 0.00000 -117552.9 -0.0 4.9 FINAL GEOMETRY OBTAINED CHARGE IRC=1 DRC T-PRIORITY LARGE BIGCYCLES=1 MNDO HTML RESIDUES CONTROL_no_MOZYME N2 one complete vibrational cycle (To see N-N distance, click on "Script" at the bottom.) N 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0000 14AA* N 1.067103 1 0.000000 0 0.000000 0 1 0 0 0.0000 14AB* FEMTOSECONDS POINT POTENTIAL + KINETIC = TOTAL ERROR REF% MOVEMENT 1.400 15 11.88801 4.19830 16.08631 -0.00030 15 % 0.0390 CARTESIAN GEOMETRY VELOCITY (IN CM/SEC) ATOM X Y Z X Y Z 1 N -0.53240 0.00000 -0.00000 111986.2 0.0 -4.9 2 N 0.53240 -0.00000 0.00000 -111986.2 -0.0 4.9 FINAL GEOMETRY OBTAINED CHARGE IRC=1 DRC T-PRIORITY LARGE BIGCYCLES=1 MNDO HTML RESIDUES CONTROL_no_MOZYME N2 one complete vibrational cycle (To see N-N distance, click on "Script" at the bottom.) N 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0000 15AA* N 1.064807 1 0.000000 0 0.000000 0 1 0 0 0.0000 15AB* FEMTOSECONDS POINT POTENTIAL + KINETIC = TOTAL ERROR REF% MOVEMENT 1.600 16 12.75342 3.33284 16.08626 -0.00035 16 % 0.0432 CARTESIAN GEOMETRY VELOCITY (IN CM/SEC) ATOM X Y Z X Y Z 1 N -0.53028 0.00000 -0.00000 99778.0 0.0 -4.9 2 N 0.53028 -0.00000 0.00000 -99778.0 -0.0 4.9 FINAL GEOMETRY OBTAINED CHARGE IRC=1 DRC T-PRIORITY LARGE BIGCYCLES=1 MNDO HTML RESIDUES CONTROL_no_MOZYME N2 one complete vibrational cycle (To see N-N distance, click on "Script" at the bottom.) N 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0000 16AA* N 1.060567 1 0.000000 0 0.000000 0 1 0 0 0.0000 16AB* FEMTOSECONDS POINT POTENTIAL + KINETIC = TOTAL ERROR REF% MOVEMENT 1.700 17 13.18027 2.90597 16.08624 -0.00037 17 % 0.0452 CARTESIAN GEOMETRY VELOCITY (IN CM/SEC) ATOM X Y Z X Y Z 1 N -0.52932 0.00000 -0.00000 93169.4 0.0 -4.9 2 N 0.52932 -0.00000 0.00000 -93169.4 -0.0 4.9 FINAL GEOMETRY OBTAINED CHARGE IRC=1 DRC T-PRIORITY LARGE BIGCYCLES=1 MNDO HTML RESIDUES CONTROL_no_MOZYME N2 one complete vibrational cycle (To see N-N distance, click on "Script" at the bottom.) N 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0000 17AA* N 1.058637 1 0.000000 0 0.000000 0 1 0 0 0.0000 17AB* FEMTOSECONDS POINT POTENTIAL + KINETIC = TOTAL ERROR REF% MOVEMENT 1.800 18 13.59592 2.49032 16.08623 -0.00038 18 % 0.0470 CARTESIAN GEOMETRY VELOCITY (IN CM/SEC) ATOM X Y Z X Y Z 1 N -0.52842 0.00000 -0.00000 86249.2 0.0 -4.9 2 N 0.52842 -0.00000 0.00000 -86249.2 -0.0 4.9 FINAL GEOMETRY OBTAINED CHARGE IRC=1 DRC T-PRIORITY LARGE BIGCYCLES=1 MNDO HTML RESIDUES CONTROL_no_MOZYME N2 one complete vibrational cycle (To see N-N distance, click on "Script" at the bottom.) N 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0000 18AA* N 1.056843 1 0.000000 0 0.000000 0 1 0 0 0.0000 18AB* FEMTOSECONDS POINT POTENTIAL + KINETIC = TOTAL ERROR REF% MOVEMENT 1.900 19 13.99492 2.09130 16.08623 -0.00038 19 % 0.0486 CARTESIAN GEOMETRY VELOCITY (IN CM/SEC) ATOM X Y Z X Y Z 1 N -0.52759 0.00000 -0.00000 79038.1 0.0 -4.9 2 N 0.52759 -0.00000 0.00000 -79038.1 -0.0 4.9 FINAL GEOMETRY OBTAINED CHARGE IRC=1 DRC T-PRIORITY LARGE BIGCYCLES=1 MNDO HTML RESIDUES CONTROL_no_MOZYME N2 one complete vibrational cycle (To see N-N distance, click on "Script" at the bottom.) N 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0000 19AA* N 1.055189 1 0.000000 0 0.000000 0 1 0 0 0.0000 19AB* FEMTOSECONDS POINT POTENTIAL + KINETIC = TOTAL ERROR REF% MOVEMENT 2.000 20 14.37202 1.71421 16.08623 -0.00038 20 % 0.0501 CARTESIAN GEOMETRY VELOCITY (IN CM/SEC) ATOM X Y Z X Y Z 1 N -0.52684 0.00000 -0.00000 71558.3 0.0 -4.9 2 N 0.52684 -0.00000 0.00000 -71558.3 -0.0 4.9 FINAL GEOMETRY OBTAINED CHARGE IRC=1 DRC T-PRIORITY LARGE BIGCYCLES=1 MNDO HTML RESIDUES CONTROL_no_MOZYME N2 one complete vibrational cycle (To see N-N distance, click on "Script" at the bottom.) N 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0000 20AA* N 1.053683 1 0.000000 0 0.000000 0 1 0 0 0.0000 20AB* FEMTOSECONDS POINT POTENTIAL + KINETIC = TOTAL ERROR REF% MOVEMENT 2.100 21 14.72215 1.36408 16.08623 -0.00037 21 % 0.0515 CARTESIAN GEOMETRY VELOCITY (IN CM/SEC) ATOM X Y Z X Y Z 1 N -0.52616 0.00000 -0.00000 63833.4 0.0 -4.9 2 N 0.52616 -0.00000 0.00000 -63833.4 -0.0 4.9 FINAL GEOMETRY OBTAINED CHARGE IRC=1 DRC T-PRIORITY LARGE BIGCYCLES=1 MNDO HTML RESIDUES CONTROL_no_MOZYME N2 one complete vibrational cycle (To see N-N distance, click on "Script" at the bottom.) N 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0000 21AA* N 1.052329 1 0.000000 0 0.000000 0 1 0 0 0.0000 21AB* FEMTOSECONDS POINT POTENTIAL + KINETIC = TOTAL ERROR REF% MOVEMENT 2.200 22 15.04058 1.04566 16.08625 -0.00036 22 % 0.0527 CARTESIAN GEOMETRY VELOCITY (IN CM/SEC) ATOM X Y Z X Y Z 1 N -0.52557 0.00000 -0.00000 55888.7 0.0 -4.9 2 N 0.52557 -0.00000 0.00000 -55888.7 -0.0 4.9 FINAL GEOMETRY OBTAINED CHARGE IRC=1 DRC T-PRIORITY LARGE BIGCYCLES=1 MNDO HTML RESIDUES CONTROL_no_MOZYME N2 one complete vibrational cycle (To see N-N distance, click on "Script" at the bottom.) N 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0000 22AA* N 1.051131 1 0.000000 0 0.000000 0 1 0 0 0.0000 22AB* FEMTOSECONDS POINT POTENTIAL + KINETIC = TOTAL ERROR REF% MOVEMENT 2.300 23 15.32296 0.76331 16.08626 -0.00035 23 % 0.0537 CARTESIAN GEOMETRY VELOCITY (IN CM/SEC) ATOM X Y Z X Y Z 1 N -0.52505 0.00000 -0.00000 47750.4 0.0 -4.9 2 N 0.52505 -0.00000 0.00000 -47750.4 -0.0 4.9 FINAL GEOMETRY OBTAINED CHARGE IRC=1 DRC T-PRIORITY LARGE BIGCYCLES=1 MNDO HTML RESIDUES CONTROL_no_MOZYME N2 one complete vibrational cycle (To see N-N distance, click on "Script" at the bottom.) N 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0000 23AA* N 1.050095 1 0.000000 0 0.000000 0 1 0 0 0.0000 23AB* FEMTOSECONDS POINT POTENTIAL + KINETIC = TOTAL ERROR REF% MOVEMENT 2.400 24 15.56539 0.52090 16.08628 -0.00032 24 % 0.0546 CARTESIAN GEOMETRY VELOCITY (IN CM/SEC) ATOM X Y Z X Y Z 1 N -0.52461 0.00000 -0.00000 39446.1 0.0 -4.9 2 N 0.52461 -0.00000 0.00000 -39446.1 -0.0 4.9 FINAL GEOMETRY OBTAINED CHARGE IRC=1 DRC T-PRIORITY LARGE BIGCYCLES=1 MNDO HTML RESIDUES CONTROL_no_MOZYME N2 one complete vibrational cycle (To see N-N distance, click on "Script" at the bottom.) N 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0000 24AA* N 1.049223 1 0.000000 0 0.000000 0 1 0 0 0.0000 24AB* FEMTOSECONDS POINT POTENTIAL + KINETIC = TOTAL ERROR REF% MOVEMENT 2.500 25 15.76451 0.32180 16.08631 -0.00030 25 % 0.0553 CARTESIAN GEOMETRY VELOCITY (IN CM/SEC) ATOM X Y Z X Y Z 1 N -0.52426 0.00000 -0.00000 31004.2 0.0 -5.0 2 N 0.52426 -0.00000 0.00000 -31004.2 -0.0 5.0 FINAL GEOMETRY OBTAINED CHARGE IRC=1 DRC T-PRIORITY LARGE BIGCYCLES=1 MNDO HTML RESIDUES CONTROL_no_MOZYME N2 one complete vibrational cycle (To see N-N distance, click on "Script" at the bottom.) N 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0000 25AA* N 1.048518 1 0.000000 0 0.000000 0 1 0 0 0.0000 25AB* FEMTOSECONDS POINT POTENTIAL + KINETIC = TOTAL ERROR REF% MOVEMENT 2.600 26 15.91754 0.16878 16.08633 -0.00028 26 % 0.0558 CARTESIAN GEOMETRY VELOCITY (IN CM/SEC) ATOM X Y Z X Y Z 1 N -0.52399 0.00000 -0.00000 22454.0 0.0 -5.0 2 N 0.52399 -0.00000 0.00000 -22454.0 -0.0 5.0 FINAL GEOMETRY OBTAINED CHARGE IRC=1 DRC T-PRIORITY LARGE BIGCYCLES=1 MNDO HTML RESIDUES CONTROL_no_MOZYME N2 one complete vibrational cycle (To see N-N distance, click on "Script" at the bottom.) N 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0000 26AA* N 1.047983 1 0.000000 0 0.000000 0 1 0 0 0.0000 26AB* FEMTOSECONDS POINT POTENTIAL + KINETIC = TOTAL ERROR REF% MOVEMENT 2.700 27 16.02235 0.06399 16.08634 -0.00026 27 % 0.0562 CARTESIAN GEOMETRY VELOCITY (IN CM/SEC) ATOM X Y Z X Y Z 1 N -0.52381 0.00000 -0.00000 13825.6 0.0 -5.0 2 N 0.52381 -0.00000 0.00000 -13825.6 -0.0 5.0 FINAL GEOMETRY OBTAINED CHARGE IRC=1 DRC T-PRIORITY LARGE BIGCYCLES=1 MNDO HTML RESIDUES CONTROL_no_MOZYME N2 one complete vibrational cycle (To see N-N distance, click on "Script" at the bottom.) N 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0000 27AA* N 1.047620 1 0.000000 0 0.000000 0 1 0 0 0.0000 27AB* FEMTOSECONDS POINT POTENTIAL + KINETIC = TOTAL ERROR REF% MOVEMENT 2.800 28 16.07747 0.00885 16.08632 -0.00029 28 % 0.0564 CARTESIAN GEOMETRY VELOCITY (IN CM/SEC) ATOM X Y Z X Y Z 1 N -0.52372 0.00000 -0.00000 5147.3 0.0 -5.0 2 N 0.52372 -0.00000 0.00000 -5147.3 -0.0 5.0 FINAL GEOMETRY OBTAINED CHARGE IRC=1 DRC T-PRIORITY LARGE BIGCYCLES=1 MNDO HTML RESIDUES CONTROL_no_MOZYME N2 one complete vibrational cycle (To see N-N distance, click on "Script" at the bottom.) N 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0000 28AA* N 1.047431 1 0.000000 0 0.000000 0 1 0 0 0.0000 28AB* FEMTOSECONDS POINT POTENTIAL + KINETIC = TOTAL ERROR REF% MOVEMENT 2.900 29 16.08210 0.00448 16.08658 -0.00003 29 % 0.0564 CARTESIAN GEOMETRY VELOCITY (IN CM/SEC) ATOM X Y Z X Y Z 1 N -0.52371 0.00000 -0.00000 -3637.9 0.0 -5.1 2 N 0.52371 -0.00000 0.00000 3637.9 -0.0 5.1 FINAL GEOMETRY OBTAINED CHARGE IRC=1 DRC T-PRIORITY LARGE BIGCYCLES=1 MNDO HTML RESIDUES CONTROL_no_MOZYME N2 one complete vibrational cycle (To see N-N distance, click on "Script" at the bottom.) N 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0000 29AA* N 1.047415 1 0.000000 0 0.000000 0 1 0 0 0.0000 29AB* FEMTOSECONDS POINT POTENTIAL + KINETIC = TOTAL ERROR REF% MOVEMENT 3.000 30 16.03561 0.05108 16.08669 0.00009 30 % 0.0562 CARTESIAN GEOMETRY VELOCITY (IN CM/SEC) ATOM X Y Z X Y Z 1 N -0.52379 0.00000 -0.00000 -12343.4 0.0 -5.2 2 N 0.52379 -0.00000 0.00000 12343.4 -0.0 5.2 FINAL GEOMETRY OBTAINED CHARGE IRC=1 DRC T-PRIORITY LARGE BIGCYCLES=1 MNDO HTML RESIDUES CONTROL_no_MOZYME N2 one complete vibrational cycle (To see N-N distance, click on "Script" at the bottom.) N 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0000 30AA* N 1.047575 1 0.000000 0 0.000000 0 1 0 0 0.0000 30AB* FEMTOSECONDS POINT POTENTIAL + KINETIC = TOTAL ERROR REF% MOVEMENT 3.100 31 15.93907 0.14756 16.08663 0.00002 31 % 0.0559 CARTESIAN GEOMETRY VELOCITY (IN CM/SEC) ATOM X Y Z X Y Z 1 N -0.52395 0.00000 -0.00000 -20985.6 0.0 -5.2 2 N 0.52395 -0.00000 0.00000 20985.6 -0.0 5.2 FINAL GEOMETRY OBTAINED CHARGE IRC=1 DRC T-PRIORITY LARGE BIGCYCLES=1 MNDO HTML RESIDUES CONTROL_no_MOZYME N2 one complete vibrational cycle (To see N-N distance, click on "Script" at the bottom.) N 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0000 31AA* N 1.047908 1 0.000000 0 0.000000 0 1 0 0 0.0000 31AB* FEMTOSECONDS POINT POTENTIAL + KINETIC = TOTAL ERROR REF% MOVEMENT 3.200 32 15.79411 0.29263 16.08674 0.00013 32 % 0.0554 CARTESIAN GEOMETRY VELOCITY (IN CM/SEC) ATOM X Y Z X Y Z 1 N -0.52421 0.00000 -0.00000 -29558.6 0.0 -5.2 2 N 0.52421 -0.00000 0.00000 29558.6 -0.0 5.2 FINAL GEOMETRY OBTAINED CHARGE IRC=1 DRC T-PRIORITY LARGE BIGCYCLES=1 MNDO HTML RESIDUES CONTROL_no_MOZYME N2 one complete vibrational cycle (To see N-N distance, click on "Script" at the bottom.) N 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0000 32AA* N 1.048414 1 0.000000 0 0.000000 0 1 0 0 0.0000 32AB* FEMTOSECONDS POINT POTENTIAL + KINETIC = TOTAL ERROR REF% MOVEMENT 3.300 33 15.60256 0.48417 16.08673 0.00013 33 % 0.0547 CARTESIAN GEOMETRY VELOCITY (IN CM/SEC) ATOM X Y Z X Y Z 1 N -0.52454 0.00000 -0.00000 -38024.3 0.0 -5.2 2 N 0.52454 -0.00000 0.00000 38024.3 -0.0 5.2 FINAL GEOMETRY OBTAINED CHARGE IRC=1 DRC T-PRIORITY LARGE BIGCYCLES=1 MNDO HTML RESIDUES CONTROL_no_MOZYME N2 one complete vibrational cycle (To see N-N distance, click on "Script" at the bottom.) N 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0000 33AA* N 1.049090 1 0.000000 0 0.000000 0 1 0 0 0.0000 33AB* FEMTOSECONDS POINT POTENTIAL + KINETIC = TOTAL ERROR REF% MOVEMENT 3.400 34 15.36718 0.71959 16.08677 0.00016 34 % 0.0539 CARTESIAN GEOMETRY VELOCITY (IN CM/SEC) ATOM X Y Z X Y Z 1 N -0.52497 0.00000 -0.00000 -46356.9 0.0 -5.2 2 N 0.52497 -0.00000 0.00000 46356.9 -0.0 5.2 FINAL GEOMETRY OBTAINED CHARGE IRC=1 DRC T-PRIORITY LARGE BIGCYCLES=1 MNDO HTML RESIDUES CONTROL_no_MOZYME N2 one complete vibrational cycle (To see N-N distance, click on "Script" at the bottom.) N 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0000 34AA* N 1.049934 1 0.000000 0 0.000000 0 1 0 0 0.0000 34AB* FEMTOSECONDS POINT POTENTIAL + KINETIC = TOTAL ERROR REF% MOVEMENT 3.500 35 15.09123 0.99557 16.08681 0.00020 35 % 0.0529 CARTESIAN GEOMETRY VELOCITY (IN CM/SEC) ATOM X Y Z X Y Z 1 N -0.52547 0.00000 -0.00000 -54528.0 0.0 -5.3 2 N 0.52547 -0.00000 0.00000 54528.0 -0.0 5.3 FINAL GEOMETRY OBTAINED CHARGE IRC=1 DRC T-PRIORITY LARGE BIGCYCLES=1 MNDO HTML RESIDUES CONTROL_no_MOZYME N2 one complete vibrational cycle (To see N-N distance, click on "Script" at the bottom.) N 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0000 35AA* N 1.050943 1 0.000000 0 0.000000 0 1 0 0 0.0000 35AB* FEMTOSECONDS POINT POTENTIAL + KINETIC = TOTAL ERROR REF% MOVEMENT 3.600 36 14.77853 1.30830 16.08683 0.00022 36 % 0.0517 CARTESIAN GEOMETRY VELOCITY (IN CM/SEC) ATOM X Y Z X Y Z 1 N -0.52606 0.00000 -0.00000 -62509.2 0.0 -5.3 2 N 0.52606 -0.00000 0.00000 62509.2 -0.0 5.3 FINAL GEOMETRY OBTAINED CHARGE IRC=1 DRC T-PRIORITY LARGE BIGCYCLES=1 MNDO HTML RESIDUES CONTROL_no_MOZYME N2 one complete vibrational cycle (To see N-N distance, click on "Script" at the bottom.) N 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0000 36AA* N 1.052114 1 0.000000 0 0.000000 0 1 0 0 0.0000 36AB* FEMTOSECONDS POINT POTENTIAL + KINETIC = TOTAL ERROR REF% MOVEMENT 3.700 37 14.43336 1.65350 16.08686 0.00025 37 % 0.0504 CARTESIAN GEOMETRY VELOCITY (IN CM/SEC) ATOM X Y Z X Y Z 1 N -0.52672 0.00000 -0.00000 -70274.5 0.0 -5.3 2 N 0.52672 -0.00000 0.00000 70274.5 -0.0 5.3 FINAL GEOMETRY OBTAINED CHARGE IRC=1 DRC T-PRIORITY LARGE BIGCYCLES=1 MNDO HTML RESIDUES CONTROL_no_MOZYME N2 one complete vibrational cycle (To see N-N distance, click on "Script" at the bottom.) N 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0000 37AA* N 1.053442 1 0.000000 0 0.000000 0 1 0 0 0.0000 37AB* FEMTOSECONDS POINT POTENTIAL + KINETIC = TOTAL ERROR REF% MOVEMENT 3.800 38 14.06040 2.02648 16.08688 0.00027 38 % 0.0489 CARTESIAN GEOMETRY VELOCITY (IN CM/SEC) ATOM X Y Z X Y Z 1 N -0.52746 0.00000 -0.00000 -77798.5 0.0 -5.3 2 N 0.52746 -0.00000 0.00000 77798.5 -0.0 5.3 FINAL GEOMETRY OBTAINED CHARGE IRC=1 DRC T-PRIORITY LARGE BIGCYCLES=1 MNDO HTML RESIDUES CONTROL_no_MOZYME N2 one complete vibrational cycle (To see N-N distance, click on "Script" at the bottom.) N 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0000 38AA* N 1.054923 1 0.000000 0 0.000000 0 1 0 0 0.0000 38AB* FEMTOSECONDS POINT POTENTIAL + KINETIC = TOTAL ERROR REF% MOVEMENT 3.900 39 13.66466 2.42223 16.08689 0.00028 39 % 0.0472 CARTESIAN GEOMETRY VELOCITY (IN CM/SEC) ATOM X Y Z X Y Z 1 N -0.52828 0.00000 -0.00000 -85057.3 0.0 -5.3 2 N 0.52828 -0.00000 0.00000 85057.3 -0.0 5.3 FINAL GEOMETRY OBTAINED CHARGE IRC=1 DRC T-PRIORITY LARGE BIGCYCLES=1 MNDO HTML RESIDUES CONTROL_no_MOZYME N2 one complete vibrational cycle (To see N-N distance, click on "Script" at the bottom.) N 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0000 39AA* N 1.056552 1 0.000000 0 0.000000 0 1 0 0 0.0000 39AB* FEMTOSECONDS POINT POTENTIAL + KINETIC = TOTAL ERROR REF% MOVEMENT 4.000 40 13.25139 2.83551 16.08690 0.00029 40 % 0.0455 CARTESIAN GEOMETRY VELOCITY (IN CM/SEC) ATOM X Y Z X Y Z 1 N -0.52916 0.00000 -0.00000 -92028.5 0.0 -5.4 2 N 0.52916 -0.00000 0.00000 92028.5 -0.0 5.4 FINAL GEOMETRY OBTAINED CHARGE IRC=1 DRC T-PRIORITY LARGE BIGCYCLES=1 MNDO HTML RESIDUES CONTROL_no_MOZYME N2 one complete vibrational cycle (To see N-N distance, click on "Script" at the bottom.) N 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0000 40AA* N 1.058324 1 0.000000 0 0.000000 0 1 0 0 0.0000 40AB* FEMTOSECONDS POINT POTENTIAL + KINETIC = TOTAL ERROR REF% MOVEMENT 4.100 41 12.82600 3.26090 16.08690 0.00029 41 % 0.0436 CARTESIAN GEOMETRY VELOCITY (IN CM/SEC) ATOM X Y Z X Y Z 1 N -0.53012 0.00000 -0.00000 -98691.3 0.0 -5.4 2 N 0.53012 -0.00000 0.00000 98691.3 -0.0 5.4 FINAL GEOMETRY OBTAINED CHARGE IRC=1 DRC T-PRIORITY LARGE BIGCYCLES=1 MNDO HTML RESIDUES CONTROL_no_MOZYME N2 one complete vibrational cycle (To see N-N distance, click on "Script" at the bottom.) N 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0000 41AA* N 1.060231 1 0.000000 0 0.000000 0 1 0 0 0.0000 41AB* FEMTOSECONDS POINT POTENTIAL + KINETIC = TOTAL ERROR REF% MOVEMENT 4.200 42 12.39396 3.69294 16.08690 0.00029 42 % 0.0415 CARTESIAN GEOMETRY VELOCITY (IN CM/SEC) ATOM X Y Z X Y Z 1 N -0.53113 0.00000 -0.00000 -105026.3 0.0 -5.4 2 N 0.53113 -0.00000 0.00000 105026.3 -0.0 5.4 FINAL GEOMETRY OBTAINED CHARGE IRC=1 DRC T-PRIORITY LARGE BIGCYCLES=1 MNDO HTML RESIDUES CONTROL_no_MOZYME N2 one complete vibrational cycle (To see N-N distance, click on "Script" at the bottom.) N 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0000 42AA* N 1.062269 1 0.000000 0 0.000000 0 1 0 0 0.0000 42AB* FEMTOSECONDS POINT POTENTIAL + KINETIC = TOTAL ERROR REF% MOVEMENT 4.300 43 11.96075 4.12614 16.08689 0.00028 43 % 0.0394 CARTESIAN GEOMETRY VELOCITY (IN CM/SEC) ATOM X Y Z X Y Z 1 N -0.53222 0.00000 -0.00000 -111016.1 0.0 -5.4 2 N 0.53222 -0.00000 0.00000 111016.1 -0.0 5.4 FINAL GEOMETRY OBTAINED CHARGE IRC=1 DRC T-PRIORITY LARGE BIGCYCLES=1 MNDO HTML RESIDUES CONTROL_no_MOZYME N2 one complete vibrational cycle (To see N-N distance, click on "Script" at the bottom.) N 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0000 43AA* N 1.064430 1 0.000000 0 0.000000 0 1 0 0 0.0000 43AB* FEMTOSECONDS POINT POTENTIAL + KINETIC = TOTAL ERROR REF% MOVEMENT 4.400 44 11.53176 4.55511 16.08687 0.00027 44 % 0.0371 CARTESIAN GEOMETRY VELOCITY (IN CM/SEC) ATOM X Y Z X Y Z 1 N -0.53335 0.00000 -0.00000 -116644.7 0.0 -5.4 2 N 0.53335 -0.00000 0.00000 116644.7 -0.0 5.4 FINAL GEOMETRY OBTAINED CHARGE IRC=1 DRC T-PRIORITY LARGE BIGCYCLES=1 MNDO HTML RESIDUES CONTROL_no_MOZYME N2 one complete vibrational cycle (To see N-N distance, click on "Script" at the bottom.) N 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0000 44AA* N 1.066707 1 0.000000 0 0.000000 0 1 0 0 0.0000 44AB* FEMTOSECONDS POINT POTENTIAL + KINETIC = TOTAL ERROR REF% MOVEMENT 4.500 45 11.11223 4.97462 16.08685 0.00025 45 % 0.0347 CARTESIAN GEOMETRY VELOCITY (IN CM/SEC) ATOM X Y Z X Y Z 1 N -0.53455 0.00000 -0.00000 -121898.1 0.0 -5.5 2 N 0.53455 -0.00000 0.00000 121898.1 -0.0 5.5 FINAL GEOMETRY OBTAINED CHARGE IRC=1 DRC T-PRIORITY LARGE BIGCYCLES=1 MNDO HTML RESIDUES CONTROL_no_MOZYME N2 one complete vibrational cycle (To see N-N distance, click on "Script" at the bottom.) N 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0000 45AA* N 1.069094 1 0.000000 0 0.000000 0 1 0 0 0.0000 45AB* FEMTOSECONDS POINT POTENTIAL + KINETIC = TOTAL ERROR REF% MOVEMENT 4.600 46 10.70716 5.37967 16.08683 0.00022 46 % 0.0322 CARTESIAN GEOMETRY VELOCITY (IN CM/SEC) ATOM X Y Z X Y Z 1 N -0.53579 0.00000 -0.00000 -126764.1 0.0 -5.5 2 N 0.53579 -0.00000 0.00000 126764.1 -0.0 5.5 FINAL GEOMETRY OBTAINED CHARGE IRC=1 DRC T-PRIORITY LARGE BIGCYCLES=1 MNDO HTML RESIDUES CONTROL_no_MOZYME N2 one complete vibrational cycle (To see N-N distance, click on "Script" at the bottom.) N 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0000 46AA* N 1.071581 1 0.000000 0 0.000000 0 1 0 0 0.0000 46AB* FEMTOSECONDS POINT POTENTIAL + KINETIC = TOTAL ERROR REF% MOVEMENT 4.700 47 10.32125 5.76554 16.08680 0.00019 47 % 0.0296 CARTESIAN GEOMETRY VELOCITY (IN CM/SEC) ATOM X Y Z X Y Z 1 N -0.53708 0.00000 -0.00000 -131232.1 0.0 -5.5 2 N 0.53708 -0.00000 0.00000 131232.1 -0.0 5.5 FINAL GEOMETRY OBTAINED CHARGE IRC=1 DRC T-PRIORITY LARGE BIGCYCLES=1 MNDO HTML RESIDUES CONTROL_no_MOZYME N2 one complete vibrational cycle (To see N-N distance, click on "Script" at the bottom.) N 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0000 47AA* N 1.074161 1 0.000000 0 0.000000 0 1 0 0 0.0000 47AB* FEMTOSECONDS POINT POTENTIAL + KINETIC = TOTAL ERROR REF% MOVEMENT 4.800 48 9.95888 6.12789 16.08677 0.00016 48 % 0.0270 CARTESIAN GEOMETRY VELOCITY (IN CM/SEC) ATOM X Y Z X Y Z 1 N -0.53841 0.00000 -0.00000 -135293.3 0.0 -5.5 2 N 0.53841 -0.00000 0.00000 135293.3 -0.0 5.5 FINAL GEOMETRY OBTAINED CHARGE IRC=1 DRC T-PRIORITY LARGE BIGCYCLES=1 MNDO HTML RESIDUES CONTROL_no_MOZYME N2 one complete vibrational cycle (To see N-N distance, click on "Script" at the bottom.) N 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0000 48AA* N 1.076827 1 0.000000 0 0.000000 0 1 0 0 0.0000 48AB* FEMTOSECONDS POINT POTENTIAL + KINETIC = TOTAL ERROR REF% MOVEMENT 4.900 49 9.62401 6.46272 16.08673 0.00013 49 % 0.0242 CARTESIAN GEOMETRY VELOCITY (IN CM/SEC) ATOM X Y Z X Y Z 1 N -0.53979 0.00000 -0.00000 -138940.8 0.0 -5.5 2 N 0.53979 -0.00000 0.00000 138940.8 -0.0 5.5 FINAL GEOMETRY OBTAINED CHARGE IRC=1 DRC T-PRIORITY LARGE BIGCYCLES=1 MNDO HTML RESIDUES CONTROL_no_MOZYME N2 one complete vibrational cycle (To see N-N distance, click on "Script" at the bottom.) N 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0000 49AA* N 1.079570 1 0.000000 0 0.000000 0 1 0 0 0.0000 49AB* FEMTOSECONDS POINT POTENTIAL + KINETIC = TOTAL ERROR REF% MOVEMENT 5.000 50 9.32018 6.76652 16.08670 0.00009 50 % 0.0214 CARTESIAN GEOMETRY VELOCITY (IN CM/SEC) ATOM X Y Z X Y Z 1 N -0.54119 0.00000 -0.00000 -142169.2 0.0 -5.5 2 N 0.54119 -0.00000 0.00000 142169.2 -0.0 5.5 FINAL GEOMETRY OBTAINED CHARGE IRC=1 DRC T-PRIORITY LARGE BIGCYCLES=1 MNDO HTML RESIDUES CONTROL_no_MOZYME N2 one complete vibrational cycle (To see N-N distance, click on "Script" at the bottom.) N 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0000 50AA* N 1.082382 1 0.000000 0 0.000000 0 1 0 0 0.0000 50AB* FEMTOSECONDS POINT POTENTIAL + KINETIC = TOTAL ERROR REF% MOVEMENT 5.100 51 9.05046 7.03620 16.08666 0.00005 51 % 0.0185 CARTESIAN GEOMETRY VELOCITY (IN CM/SEC) ATOM X Y Z X Y Z 1 N -0.54263 0.00000 -0.00000 -144974.9 0.0 -5.5 2 N 0.54263 -0.00000 0.00000 144974.9 -0.0 5.5 FINAL GEOMETRY OBTAINED CHARGE IRC=1 DRC T-PRIORITY LARGE BIGCYCLES=1 MNDO HTML RESIDUES CONTROL_no_MOZYME N2 one complete vibrational cycle (To see N-N distance, click on "Script" at the bottom.) N 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0000 51AA* N 1.085254 1 0.000000 0 0.000000 0 1 0 0 0.0000 51AB* FEMTOSECONDS POINT POTENTIAL + KINETIC = TOTAL ERROR REF% MOVEMENT 5.200 52 8.81745 7.26917 16.08662 0.00002 52 % 0.0156 CARTESIAN GEOMETRY VELOCITY (IN CM/SEC) ATOM X Y Z X Y Z 1 N -0.54409 0.00000 -0.00000 -147355.8 0.0 -5.5 2 N 0.54409 -0.00000 0.00000 147355.8 -0.0 5.5 FINAL GEOMETRY OBTAINED CHARGE IRC=1 DRC T-PRIORITY LARGE BIGCYCLES=1 MNDO HTML RESIDUES CONTROL_no_MOZYME N2 one complete vibrational cycle (To see N-N distance, click on "Script" at the bottom.) N 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0000 52AA* N 1.088178 1 0.000000 0 0.000000 0 1 0 0 0.0000 52AB* FEMTOSECONDS POINT POTENTIAL + KINETIC = TOTAL ERROR REF% MOVEMENT 5.300 53 8.62322 7.46336 16.08658 -0.00002 53 % 0.0127 CARTESIAN GEOMETRY VELOCITY (IN CM/SEC) ATOM X Y Z X Y Z 1 N -0.54557 0.00000 -0.00000 -149311.3 0.0 -5.5 2 N 0.54557 -0.00000 0.00000 149311.3 -0.0 5.5 FINAL GEOMETRY OBTAINED CHARGE IRC=1 DRC T-PRIORITY LARGE BIGCYCLES=1 MNDO HTML RESIDUES CONTROL_no_MOZYME N2 one complete vibrational cycle (To see N-N distance, click on "Script" at the bottom.) N 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0000 53AA* N 1.091146 1 0.000000 0 0.000000 0 1 0 0 0.0000 53AB* FEMTOSECONDS POINT POTENTIAL + KINETIC = TOTAL ERROR REF% MOVEMENT 5.400 54 8.46937 7.61718 16.08654 -0.00006 54 % 0.0097 CARTESIAN GEOMETRY VELOCITY (IN CM/SEC) ATOM X Y Z X Y Z 1 N -0.54707 0.00000 -0.00000 -150842.3 0.0 -5.6 2 N 0.54707 -0.00000 0.00000 150842.3 -0.0 5.6 FINAL GEOMETRY OBTAINED CHARGE IRC=1 DRC T-PRIORITY LARGE BIGCYCLES=1 MNDO HTML RESIDUES CONTROL_no_MOZYME N2 one complete vibrational cycle (To see N-N distance, click on "Script" at the bottom.) N 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0000 54AA* N 1.094148 1 0.000000 0 0.000000 0 1 0 0 0.0000 54AB* FEMTOSECONDS POINT POTENTIAL + KINETIC = TOTAL ERROR REF% MOVEMENT 5.500 55 8.35696 7.72955 16.08651 -0.00009 55 % 0.0066 CARTESIAN GEOMETRY VELOCITY (IN CM/SEC) ATOM X Y Z X Y Z 1 N -0.54859 0.00000 -0.00000 -151951.1 0.0 -5.6 2 N 0.54859 -0.00000 0.00000 151951.1 -0.0 5.6 FINAL GEOMETRY OBTAINED CHARGE IRC=1 DRC T-PRIORITY LARGE BIGCYCLES=1 MNDO HTML RESIDUES CONTROL_no_MOZYME N2 one complete vibrational cycle (To see N-N distance, click on "Script" at the bottom.) N 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0000 55AA* N 1.097177 1 0.000000 0 0.000000 0 1 0 0 0.0000 55AB* FEMTOSECONDS POINT POTENTIAL + KINETIC = TOTAL ERROR REF% MOVEMENT 5.600 56 8.28657 7.79990 16.08647 -0.00013 56 % 0.0033 CARTESIAN GEOMETRY VELOCITY (IN CM/SEC) ATOM X Y Z X Y Z 1 N -0.55011 0.00000 -0.00000 -152641.3 0.0 -5.6 2 N 0.55011 -0.00000 0.00000 152641.3 -0.0 5.6 FINAL GEOMETRY OBTAINED CHARGE IRC=1 DRC T-PRIORITY LARGE BIGCYCLES=1 MNDO HTML RESIDUES CONTROL_no_MOZYME N2 one complete vibrational cycle (To see N-N distance, click on "Script" at the bottom.) N 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0000 56AA* N 1.100223 1 0.000000 0 0.000000 0 1 0 0 0.0000 56AB* FEMTOSECONDS POINT POTENTIAL + KINETIC = TOTAL ERROR REF% MOVEMENT 5.700 57 8.25830 7.82814 16.08644 -0.00016 57 % 0.0011 CARTESIAN GEOMETRY VELOCITY (IN CM/SEC) ATOM X Y Z X Y Z 1 N -0.55164 0.00000 -0.00000 -152917.6 0.0 -5.6 2 N 0.55164 -0.00000 0.00000 152917.6 -0.0 5.6 FINAL GEOMETRY OBTAINED CHARGE IRC=1 DRC T-PRIORITY LARGE BIGCYCLES=1 MNDO HTML RESIDUES CONTROL_no_MOZYME N2 one complete vibrational cycle (To see N-N distance, click on "Script" at the bottom.) N 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0000 57AA* N 1.103280 1 0.000000 0 0.000000 0 1 0 0 0.0000 57AB* FEMTOSECONDS POINT POTENTIAL + KINETIC = TOTAL ERROR REF% MOVEMENT 5.800 58 8.27177 7.81464 16.08641 -0.00019 58 % 0.0025 CARTESIAN GEOMETRY VELOCITY (IN CM/SEC) ATOM X Y Z X Y Z 1 N -0.55317 0.00000 -0.00000 -152785.8 0.0 -5.5 2 N 0.55317 -0.00000 0.00000 152785.8 -0.0 5.5 FINAL GEOMETRY OBTAINED CHARGE IRC=1 DRC T-PRIORITY LARGE BIGCYCLES=1 MNDO HTML RESIDUES CONTROL_no_MOZYME N2 one complete vibrational cycle (To see N-N distance, click on "Script" at the bottom.) N 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0000 58AA* N 1.106337 1 0.000000 0 0.000000 0 1 0 0 0.0000 58AB* FEMTOSECONDS POINT POTENTIAL + KINETIC = TOTAL ERROR REF% MOVEMENT 5.900 59 8.32617 7.76021 16.08639 -0.00021 59 % 0.0056 CARTESIAN GEOMETRY VELOCITY (IN CM/SEC) ATOM X Y Z X Y Z 1 N -0.55469 0.00000 -0.00000 -152253.0 0.0 -5.5 2 N 0.55469 -0.00000 0.00000 152253.0 -0.0 5.5 FINAL GEOMETRY OBTAINED CHARGE IRC=1 DRC T-PRIORITY LARGE BIGCYCLES=1 MNDO HTML RESIDUES CONTROL_no_MOZYME N2 one complete vibrational cycle (To see N-N distance, click on "Script" at the bottom.) N 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0000 59AA* N 1.109388 1 0.000000 0 0.000000 0 1 0 0 0.0000 59AB* FEMTOSECONDS POINT POTENTIAL + KINETIC = TOTAL ERROR REF% MOVEMENT 6.000 60 8.42028 7.66608 16.08636 -0.00024 60 % 0.0086 CARTESIAN GEOMETRY VELOCITY (IN CM/SEC) ATOM X Y Z X Y Z 1 N -0.55621 0.00000 -0.00000 -151327.0 0.0 -5.5 2 N 0.55621 -0.00000 0.00000 151327.0 -0.0 5.5 FINAL GEOMETRY OBTAINED CHARGE IRC=1 DRC T-PRIORITY LARGE BIGCYCLES=1 MNDO HTML RESIDUES CONTROL_no_MOZYME N2 one complete vibrational cycle (To see N-N distance, click on "Script" at the bottom.) N 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0000 60AA* N 1.112425 1 0.000000 0 0.000000 0 1 0 0 0.0000 60AB* FEMTOSECONDS POINT POTENTIAL + KINETIC = TOTAL ERROR REF% MOVEMENT 6.100 61 8.55249 7.53385 16.08634 -0.00026 61 % 0.0116 CARTESIAN GEOMETRY VELOCITY (IN CM/SEC) ATOM X Y Z X Y Z 1 N -0.55772 0.00000 -0.00000 -150016.4 0.0 -5.5 2 N 0.55772 -0.00000 0.00000 150016.4 -0.0 5.5 FINAL GEOMETRY OBTAINED CHARGE IRC=1 DRC T-PRIORITY LARGE BIGCYCLES=1 MNDO HTML RESIDUES CONTROL_no_MOZYME N2 one complete vibrational cycle (To see N-N distance, click on "Script" at the bottom.) N 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0000 61AA* N 1.115439 1 0.000000 0 0.000000 0 1 0 0 0.0000 61AB* FEMTOSECONDS POINT POTENTIAL + KINETIC = TOTAL ERROR REF% MOVEMENT 6.200 62 8.72084 7.36548 16.08632 -0.00028 62 % 0.0146 CARTESIAN GEOMETRY VELOCITY (IN CM/SEC) ATOM X Y Z X Y Z 1 N -0.55921 0.00000 -0.00000 -148330.8 0.0 -5.5 2 N 0.55921 -0.00000 0.00000 148330.8 -0.0 5.5 FINAL GEOMETRY OBTAINED CHARGE IRC=1 DRC T-PRIORITY LARGE BIGCYCLES=1 MNDO HTML RESIDUES CONTROL_no_MOZYME N2 one complete vibrational cycle (To see N-N distance, click on "Script" at the bottom.) N 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0000 62AA* N 1.118423 1 0.000000 0 0.000000 0 1 0 0 0.0000 62AB* FEMTOSECONDS POINT POTENTIAL + KINETIC = TOTAL ERROR REF% MOVEMENT 6.300 63 8.92307 7.16324 16.08631 -0.00029 63 % 0.0176 CARTESIAN GEOMETRY VELOCITY (IN CM/SEC) ATOM X Y Z X Y Z 1 N -0.56068 0.00000 -0.00000 -146280.3 0.0 -5.5 2 N 0.56068 -0.00000 0.00000 146280.3 -0.0 5.5 FINAL GEOMETRY OBTAINED CHARGE IRC=1 DRC T-PRIORITY LARGE BIGCYCLES=1 MNDO HTML RESIDUES CONTROL_no_MOZYME N2 one complete vibrational cycle (To see N-N distance, click on "Script" at the bottom.) N 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0000 63AA* N 1.121370 1 0.000000 0 0.000000 0 1 0 0 0.0000 63AB* FEMTOSECONDS POINT POTENTIAL + KINETIC = TOTAL ERROR REF% MOVEMENT 6.400 64 9.15663 6.92967 16.08629 -0.00030 64 % 0.0205 CARTESIAN GEOMETRY VELOCITY (IN CM/SEC) ATOM X Y Z X Y Z 1 N -0.56214 0.00000 -0.00000 -143875.8 0.0 -5.5 2 N 0.56214 -0.00000 0.00000 143875.8 -0.0 5.5 FINAL GEOMETRY OBTAINED CHARGE IRC=1 DRC T-PRIORITY LARGE BIGCYCLES=1 MNDO HTML RESIDUES CONTROL_no_MOZYME N2 one complete vibrational cycle (To see N-N distance, click on "Script" at the bottom.) N 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0000 64AA* N 1.124272 1 0.000000 0 0.000000 0 1 0 0 0.0000 64AB* FEMTOSECONDS POINT POTENTIAL + KINETIC = TOTAL ERROR REF% MOVEMENT 6.500 65 9.41874 6.66754 16.08628 -0.00031 65 % 0.0233 CARTESIAN GEOMETRY VELOCITY (IN CM/SEC) ATOM X Y Z X Y Z 1 N -0.56356 0.00000 -0.00000 -141128.6 0.0 -5.5 2 N 0.56356 -0.00000 0.00000 141128.6 -0.0 5.5 FINAL GEOMETRY OBTAINED CHARGE IRC=1 DRC T-PRIORITY LARGE BIGCYCLES=1 MNDO HTML RESIDUES CONTROL_no_MOZYME N2 one complete vibrational cycle (To see N-N distance, click on "Script" at the bottom.) N 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0000 65AA* N 1.127122 1 0.000000 0 0.000000 0 1 0 0 0.0000 65AB* FEMTOSECONDS POINT POTENTIAL + KINETIC = TOTAL ERROR REF% MOVEMENT 6.600 66 9.70643 6.37985 16.08628 -0.00032 66 % 0.0261 CARTESIAN GEOMETRY VELOCITY (IN CM/SEC) ATOM X Y Z X Y Z 1 N -0.56496 0.00000 -0.00000 -138050.4 0.0 -5.4 2 N 0.56496 -0.00000 0.00000 138050.4 -0.0 5.4 FINAL GEOMETRY OBTAINED CHARGE IRC=1 DRC T-PRIORITY LARGE BIGCYCLES=1 MNDO HTML RESIDUES CONTROL_no_MOZYME N2 one complete vibrational cycle (To see N-N distance, click on "Script" at the bottom.) N 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0000 66AA* N 1.129915 1 0.000000 0 0.000000 0 1 0 0 0.0000 66AB* FEMTOSECONDS POINT POTENTIAL + KINETIC = TOTAL ERROR REF% MOVEMENT 6.700 67 10.01654 6.06974 16.08627 -0.00032 67 % 0.0288 CARTESIAN GEOMETRY VELOCITY (IN CM/SEC) ATOM X Y Z X Y Z 1 N -0.56632 0.00000 -0.00000 -134653.6 0.0 -5.4 2 N 0.56632 -0.00000 0.00000 134653.6 -0.0 5.4 FINAL GEOMETRY OBTAINED CHARGE IRC=1 DRC T-PRIORITY LARGE BIGCYCLES=1 MNDO HTML RESIDUES CONTROL_no_MOZYME N2 one complete vibrational cycle (To see N-N distance, click on "Script" at the bottom.) N 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0000 67AA* N 1.132642 1 0.000000 0 0.000000 0 1 0 0 0.0000 67AB* FEMTOSECONDS POINT POTENTIAL + KINETIC = TOTAL ERROR REF% MOVEMENT 6.800 68 10.34579 5.74048 16.08627 -0.00032 68 % 0.0315 CARTESIAN GEOMETRY VELOCITY (IN CM/SEC) ATOM X Y Z X Y Z 1 N -0.56765 0.00000 -0.00000 -130950.6 0.0 -5.4 2 N 0.56765 -0.00000 0.00000 130950.6 -0.0 5.4 FINAL GEOMETRY OBTAINED CHARGE IRC=1 DRC T-PRIORITY LARGE BIGCYCLES=1 MNDO HTML RESIDUES CONTROL_no_MOZYME N2 one complete vibrational cycle (To see N-N distance, click on "Script" at the bottom.) N 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0000 68AA* N 1.135299 1 0.000000 0 0.000000 0 1 0 0 0.0000 68AB* FEMTOSECONDS POINT POTENTIAL + KINETIC = TOTAL ERROR REF% MOVEMENT 6.900 69 10.69083 5.39545 16.08627 -0.00032 69 % 0.0341 CARTESIAN GEOMETRY VELOCITY (IN CM/SEC) ATOM X Y Z X Y Z 1 N -0.56894 0.00000 -0.00000 -126954.3 0.0 -5.4 2 N 0.56894 -0.00000 0.00000 126954.3 -0.0 5.4 FINAL GEOMETRY OBTAINED CHARGE IRC=1 DRC T-PRIORITY LARGE BIGCYCLES=1 MNDO HTML RESIDUES CONTROL_no_MOZYME N2 one complete vibrational cycle (To see N-N distance, click on "Script" at the bottom.) N 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0000 69AA* N 1.137878 1 0.000000 0 0.000000 0 1 0 0 0.0000 69AB* FEMTOSECONDS POINT POTENTIAL + KINETIC = TOTAL ERROR REF% MOVEMENT 7.000 70 11.04821 5.03806 16.08628 -0.00032 70 % 0.0366 CARTESIAN GEOMETRY VELOCITY (IN CM/SEC) ATOM X Y Z X Y Z 1 N -0.57019 0.00000 -0.00000 -122677.9 0.0 -5.3 2 N 0.57019 -0.00000 0.00000 122677.9 -0.0 5.3 FINAL GEOMETRY OBTAINED CHARGE IRC=1 DRC T-PRIORITY LARGE BIGCYCLES=1 MNDO HTML RESIDUES CONTROL_no_MOZYME N2 one complete vibrational cycle (To see N-N distance, click on "Script" at the bottom.) N 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0000 70AA* N 1.140375 1 0.000000 0 0.000000 0 1 0 0 0.0000 70AB* FEMTOSECONDS POINT POTENTIAL + KINETIC = TOTAL ERROR REF% MOVEMENT 7.100 71 11.41449 4.67179 16.08628 -0.00031 71 % 0.0390 CARTESIAN GEOMETRY VELOCITY (IN CM/SEC) ATOM X Y Z X Y Z 1 N -0.57139 0.00000 -0.00000 -118134.4 0.0 -5.3 2 N 0.57139 -0.00000 0.00000 118134.4 -0.0 5.3 FINAL GEOMETRY OBTAINED CHARGE IRC=1 DRC T-PRIORITY LARGE BIGCYCLES=1 MNDO HTML RESIDUES CONTROL_no_MOZYME N2 one complete vibrational cycle (To see N-N distance, click on "Script" at the bottom.) N 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0000 71AA* N 1.142783 1 0.000000 0 0.000000 0 1 0 0 0.0000 71AB* FEMTOSECONDS POINT POTENTIAL + KINETIC = TOTAL ERROR REF% MOVEMENT 7.200 72 11.78621 4.30008 16.08629 -0.00030 72 % 0.0413 CARTESIAN GEOMETRY VELOCITY (IN CM/SEC) ATOM X Y Z X Y Z 1 N -0.57255 0.00000 -0.00000 -113337.5 0.0 -5.3 2 N 0.57255 -0.00000 0.00000 113337.5 -0.0 5.3 FINAL GEOMETRY OBTAINED CHARGE IRC=1 DRC T-PRIORITY LARGE BIGCYCLES=1 MNDO HTML RESIDUES CONTROL_no_MOZYME N2 one complete vibrational cycle (To see N-N distance, click on "Script" at the bottom.) N 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0000 72AA* N 1.145099 1 0.000000 0 0.000000 0 1 0 0 0.0000 72AB* FEMTOSECONDS POINT POTENTIAL + KINETIC = TOTAL ERROR REF% MOVEMENT 7.300 73 12.15995 3.92635 16.08630 -0.00029 73 % 0.0435 CARTESIAN GEOMETRY VELOCITY (IN CM/SEC) ATOM X Y Z X Y Z 1 N -0.57366 0.00000 -0.00000 -108300.5 0.0 -5.2 2 N 0.57366 -0.00000 0.00000 108300.5 -0.0 5.2 FINAL GEOMETRY OBTAINED CHARGE IRC=1 DRC T-PRIORITY LARGE BIGCYCLES=1 MNDO HTML RESIDUES CONTROL_no_MOZYME N2 one complete vibrational cycle (To see N-N distance, click on "Script" at the bottom.) N 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0000 73AA* N 1.147315 1 0.000000 0 0.000000 0 1 0 0 0.0000 73AB* FEMTOSECONDS POINT POTENTIAL + KINETIC = TOTAL ERROR REF% MOVEMENT 7.400 74 12.53234 3.55397 16.08631 -0.00028 74 % 0.0456 CARTESIAN GEOMETRY VELOCITY (IN CM/SEC) ATOM X Y Z X Y Z 1 N -0.57471 0.00000 -0.00000 -103037.0 0.0 -5.2 2 N 0.57471 -0.00000 0.00000 103037.0 -0.0 5.2 FINAL GEOMETRY OBTAINED CHARGE IRC=1 DRC T-PRIORITY LARGE BIGCYCLES=1 MNDO HTML RESIDUES CONTROL_no_MOZYME N2 one complete vibrational cycle (To see N-N distance, click on "Script" at the bottom.) N 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0000 74AA* N 1.149429 1 0.000000 0 0.000000 0 1 0 0 0.0000 74AB* FEMTOSECONDS POINT POTENTIAL + KINETIC = TOTAL ERROR REF% MOVEMENT 7.500 75 12.90010 3.18622 16.08632 -0.00027 75 % 0.0476 CARTESIAN GEOMETRY VELOCITY (IN CM/SEC) ATOM X Y Z X Y Z 1 N -0.57572 0.00000 -0.00000 -97560.8 0.0 -5.1 2 N 0.57572 -0.00000 0.00000 97560.8 -0.0 5.1 FINAL GEOMETRY OBTAINED CHARGE IRC=1 DRC T-PRIORITY LARGE BIGCYCLES=1 MNDO HTML RESIDUES CONTROL_no_MOZYME N2 one complete vibrational cycle (To see N-N distance, click on "Script" at the bottom.) N 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0000 75AA* N 1.151435 1 0.000000 0 0.000000 0 1 0 0 0.0000 75AB* FEMTOSECONDS POINT POTENTIAL + KINETIC = TOTAL ERROR REF% MOVEMENT 7.600 76 13.26004 2.82629 16.08633 -0.00026 76 % 0.0495 CARTESIAN GEOMETRY VELOCITY (IN CM/SEC) ATOM X Y Z X Y Z 1 N -0.57667 0.00000 -0.00000 -91885.5 0.0 -5.1 2 N 0.57667 -0.00000 0.00000 91885.5 -0.0 5.1 FINAL GEOMETRY OBTAINED CHARGE IRC=1 DRC T-PRIORITY LARGE BIGCYCLES=1 MNDO HTML RESIDUES CONTROL_no_MOZYME N2 one complete vibrational cycle (To see N-N distance, click on "Script" at the bottom.) N 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0000 76AA* N 1.153330 1 0.000000 0 0.000000 0 1 0 0 0.0000 76AB* FEMTOSECONDS POINT POTENTIAL + KINETIC = TOTAL ERROR REF% MOVEMENT 7.700 77 13.60911 2.47724 16.08634 -0.00025 77 % 0.0513 CARTESIAN GEOMETRY VELOCITY (IN CM/SEC) ATOM X Y Z X Y Z 1 N -0.57755 0.00000 -0.00000 -86024.6 0.0 -5.1 2 N 0.57755 -0.00000 0.00000 86024.6 -0.0 5.1 FINAL GEOMETRY OBTAINED CHARGE IRC=1 DRC T-PRIORITY LARGE BIGCYCLES=1 MNDO HTML RESIDUES CONTROL_no_MOZYME N2 one complete vibrational cycle (To see N-N distance, click on "Script" at the bottom.) N 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0000 77AA* N 1.155109 1 0.000000 0 0.000000 0 1 0 0 0.0000 77AB* FEMTOSECONDS POINT POTENTIAL + KINETIC = TOTAL ERROR REF% MOVEMENT 7.800 78 13.94439 2.14197 16.08636 -0.00023 78 % 0.0530 CARTESIAN GEOMETRY VELOCITY (IN CM/SEC) ATOM X Y Z X Y Z 1 N -0.57838 0.00000 -0.00000 -79992.0 0.0 -5.0 2 N 0.57838 -0.00000 0.00000 79992.0 -0.0 5.0 FINAL GEOMETRY OBTAINED CHARGE IRC=1 DRC T-PRIORITY LARGE BIGCYCLES=1 MNDO HTML RESIDUES CONTROL_no_MOZYME N2 one complete vibrational cycle (To see N-N distance, click on "Script" at the bottom.) N 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0000 78AA* N 1.156770 1 0.000000 0 0.000000 0 1 0 0 0.0000 78AB* FEMTOSECONDS POINT POTENTIAL + KINETIC = TOTAL ERROR REF% MOVEMENT 7.900 79 14.26313 1.82324 16.08637 -0.00022 79 % 0.0545 CARTESIAN GEOMETRY VELOCITY (IN CM/SEC) ATOM X Y Z X Y Z 1 N -0.57915 0.00000 -0.00000 -73801.1 0.0 -5.0 2 N 0.57915 -0.00000 0.00000 73801.1 -0.0 5.0 FINAL GEOMETRY OBTAINED CHARGE IRC=1 DRC T-PRIORITY LARGE BIGCYCLES=1 MNDO HTML RESIDUES CONTROL_no_MOZYME N2 one complete vibrational cycle (To see N-N distance, click on "Script" at the bottom.) N 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0000 79AA* N 1.158308 1 0.000000 0 0.000000 0 1 0 0 0.0000 79AB* FEMTOSECONDS POINT POTENTIAL + KINETIC = TOTAL ERROR REF% MOVEMENT 8.000 80 14.56275 1.52363 16.08639 -0.00020 80 % 0.0559 CARTESIAN GEOMETRY VELOCITY (IN CM/SEC) ATOM X Y Z X Y Z 1 N -0.57986 0.00000 -0.00000 -67465.6 0.0 -4.9 2 N 0.57986 -0.00000 0.00000 67465.6 -0.0 4.9 FINAL GEOMETRY OBTAINED CHARGE IRC=1 DRC T-PRIORITY LARGE BIGCYCLES=1 MNDO HTML RESIDUES CONTROL_no_MOZYME N2 one complete vibrational cycle (To see N-N distance, click on "Script" at the bottom.) N 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0000 80AA* N 1.159721 1 0.000000 0 0.000000 0 1 0 0 0.0000 80AB* FEMTOSECONDS POINT POTENTIAL + KINETIC = TOTAL ERROR REF% MOVEMENT 8.100 81 14.84086 1.24554 16.08640 -0.00019 81 % 0.0572 CARTESIAN GEOMETRY VELOCITY (IN CM/SEC) ATOM X Y Z X Y Z 1 N -0.58050 0.00000 -0.00000 -60999.1 0.0 -4.9 2 N 0.58050 -0.00000 0.00000 60999.1 -0.0 4.9 FINAL GEOMETRY OBTAINED CHARGE IRC=1 DRC T-PRIORITY LARGE BIGCYCLES=1 MNDO HTML RESIDUES CONTROL_no_MOZYME N2 one complete vibrational cycle (To see N-N distance, click on "Script" at the bottom.) N 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0000 81AA* N 1.161006 1 0.000000 0 0.000000 0 1 0 0 0.0000 81AB* FEMTOSECONDS POINT POTENTIAL + KINETIC = TOTAL ERROR REF% MOVEMENT 8.200 82 15.09526 0.99116 16.08642 -0.00018 82 % 0.0584 CARTESIAN GEOMETRY VELOCITY (IN CM/SEC) ATOM X Y Z X Y Z 1 N -0.58108 0.00000 -0.00000 -54414.9 0.0 -4.8 2 N 0.58108 -0.00000 0.00000 54414.9 -0.0 4.8 FINAL GEOMETRY OBTAINED CHARGE IRC=1 DRC T-PRIORITY LARGE BIGCYCLES=1 MNDO HTML RESIDUES CONTROL_no_MOZYME N2 one complete vibrational cycle (To see N-N distance, click on "Script" at the bottom.) N 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0000 82AA* N 1.162160 1 0.000000 0 0.000000 0 1 0 0 0.0000 82AB* FEMTOSECONDS POINT POTENTIAL + KINETIC = TOTAL ERROR REF% MOVEMENT 8.300 83 15.32396 0.76247 16.08643 -0.00016 83 % 0.0594 CARTESIAN GEOMETRY VELOCITY (IN CM/SEC) ATOM X Y Z X Y Z 1 N -0.58159 0.00000 -0.00000 -47726.5 0.0 -4.8 2 N 0.58159 -0.00000 0.00000 47726.5 -0.0 4.8 FINAL GEOMETRY OBTAINED CHARGE IRC=1 DRC T-PRIORITY LARGE BIGCYCLES=1 MNDO HTML RESIDUES CONTROL_no_MOZYME N2 one complete vibrational cycle (To see N-N distance, click on "Script" at the bottom.) N 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0000 83AA* N 1.163182 1 0.000000 0 0.000000 0 1 0 0 0.0000 83AB* FEMTOSECONDS POINT POTENTIAL + KINETIC = TOTAL ERROR REF% MOVEMENT 8.400 84 15.52520 0.56124 16.08645 -0.00015 84 % 0.0603 CARTESIAN GEOMETRY VELOCITY (IN CM/SEC) ATOM X Y Z X Y Z 1 N -0.58203 0.00000 -0.00000 -40947.4 0.0 -4.7 2 N 0.58203 -0.00000 0.00000 40947.4 -0.0 4.7 FINAL GEOMETRY OBTAINED CHARGE IRC=1 DRC T-PRIORITY LARGE BIGCYCLES=1 MNDO HTML RESIDUES CONTROL_no_MOZYME N2 one complete vibrational cycle (To see N-N distance, click on "Script" at the bottom.) N 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0000 84AA* N 1.164068 1 0.000000 0 0.000000 0 1 0 0 0.0000 84AB* FEMTOSECONDS POINT POTENTIAL + KINETIC = TOTAL ERROR REF% MOVEMENT 8.500 85 15.69745 0.38901 16.08646 -0.00013 85 % 0.0610 CARTESIAN GEOMETRY VELOCITY (IN CM/SEC) ATOM X Y Z X Y Z 1 N -0.58241 0.00000 -0.00000 -34090.9 0.0 -4.7 2 N 0.58241 -0.00000 0.00000 34090.9 -0.0 4.7 FINAL GEOMETRY OBTAINED CHARGE IRC=1 DRC T-PRIORITY LARGE BIGCYCLES=1 MNDO HTML RESIDUES CONTROL_no_MOZYME N2 one complete vibrational cycle (To see N-N distance, click on "Script" at the bottom.) N 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0000 85AA* N 1.164819 1 0.000000 0 0.000000 0 1 0 0 0.0000 85AB* FEMTOSECONDS POINT POTENTIAL + KINETIC = TOTAL ERROR REF% MOVEMENT 8.600 86 15.83939 0.24708 16.08647 -0.00012 86 % 0.0616 CARTESIAN GEOMETRY VELOCITY (IN CM/SEC) ATOM X Y Z X Y Z 1 N -0.58272 0.00000 -0.00000 -27169.9 0.0 -4.6 2 N 0.58272 -0.00000 0.00000 27169.9 -0.0 4.6 FINAL GEOMETRY OBTAINED CHARGE IRC=1 DRC T-PRIORITY LARGE BIGCYCLES=1 MNDO HTML RESIDUES CONTROL_no_MOZYME N2 one complete vibrational cycle (To see N-N distance, click on "Script" at the bottom.) N 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0000 86AA* N 1.165432 1 0.000000 0 0.000000 0 1 0 0 0.0000 86AB* FEMTOSECONDS POINT POTENTIAL + KINETIC = TOTAL ERROR REF% MOVEMENT 8.700 87 15.94994 0.13653 16.08647 -0.00012 87 % 0.0621 CARTESIAN GEOMETRY VELOCITY (IN CM/SEC) ATOM X Y Z X Y Z 1 N -0.58295 0.00000 -0.00000 -20197.7 0.0 -4.6 2 N 0.58295 -0.00000 0.00000 20197.7 -0.0 4.6 FINAL GEOMETRY OBTAINED CHARGE IRC=1 DRC T-PRIORITY LARGE BIGCYCLES=1 MNDO HTML RESIDUES CONTROL_no_MOZYME N2 one complete vibrational cycle (To see N-N distance, click on "Script" at the bottom.) N 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0000 87AA* N 1.165905 1 0.000000 0 0.000000 0 1 0 0 0.0000 87AB* FEMTOSECONDS POINT POTENTIAL + KINETIC = TOTAL ERROR REF% MOVEMENT 8.800 88 16.02827 0.05820 16.08647 -0.00012 88 % 0.0624 CARTESIAN GEOMETRY VELOCITY (IN CM/SEC) ATOM X Y Z X Y Z 1 N -0.58312 0.00000 -0.00000 -13188.5 0.0 -4.5 2 N 0.58312 -0.00000 0.00000 13188.5 -0.0 4.5 FINAL GEOMETRY OBTAINED CHARGE IRC=1 DRC T-PRIORITY LARGE BIGCYCLES=1 MNDO HTML RESIDUES CONTROL_no_MOZYME N2 one complete vibrational cycle (To see N-N distance, click on "Script" at the bottom.) N 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0000 88AA* N 1.166239 1 0.000000 0 0.000000 0 1 0 0 0.0000 88AB* FEMTOSECONDS POINT POTENTIAL + KINETIC = TOTAL ERROR REF% MOVEMENT 8.900 89 16.07379 0.01250 16.08629 -0.00030 89 % 0.0626 CARTESIAN GEOMETRY VELOCITY (IN CM/SEC) ATOM X Y Z X Y Z 1 N -0.58322 0.00000 -0.00000 -6175.2 0.0 -4.4 2 N 0.58322 -0.00000 0.00000 6175.2 -0.0 4.4 FINAL GEOMETRY OBTAINED CHARGE IRC=1 DRC T-PRIORITY LARGE BIGCYCLES=1 MNDO HTML RESIDUES CONTROL_no_MOZYME N2 one complete vibrational cycle (To see N-N distance, click on "Script" at the bottom.) N 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0000 89AA* N 1.166433 1 0.000000 0 0.000000 0 1 0 0 0.0000 89AB* FEMTOSECONDS POINT POTENTIAL + KINETIC = TOTAL ERROR REF% MOVEMENT 9.000 89 16.08618 0.00022 16.08640 -0.00019 90 % 0.0627 CARTESIAN GEOMETRY VELOCITY (IN CM/SEC) ATOM X Y Z X Y Z 1 N -0.58324 0.00000 -0.00000 894.8 0.0 -4.4 2 N 0.58324 -0.00000 0.00000 -894.8 -0.0 4.4 FINAL GEOMETRY OBTAINED CHARGE IRC=1 DRC T-PRIORITY LARGE BIGCYCLES=1 MNDO HTML RESIDUES CONTROL_no_MOZYME N2 one complete vibrational cycle (To see N-N distance, click on "Script" at the bottom.) N 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0000 90AA* N 1.166485 1 0.000000 0 0.000000 0 1 0 0 0.0000 90AB* FEMTOSECONDS POINT POTENTIAL + KINETIC = TOTAL ERROR REF% MOVEMENT 9.100 90 16.06552 0.02445 16.08997 0.00337 91 % 0.0626 CARTESIAN GEOMETRY VELOCITY (IN CM/SEC) ATOM X Y Z X Y Z 1 N -0.58320 0.00000 -0.00000 8391.4 0.0 -4.5 2 N 0.58320 -0.00000 0.00000 -8391.4 -0.0 4.5 FINAL GEOMETRY OBTAINED CHARGE IRC=1 DRC T-PRIORITY LARGE BIGCYCLES=1 MNDO HTML RESIDUES CONTROL_no_MOZYME N2 one complete vibrational cycle (To see N-N distance, click on "Script" at the bottom.) N 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0000 91AA* N 1.166398 1 0.000000 0 0.000000 0 1 0 0 0.0000 91AB* FEMTOSECONDS POINT POTENTIAL + KINETIC = TOTAL ERROR REF% MOVEMENT 9.200 91 16.00924 0.07222 16.08146 -0.00513 92 % 0.0624 CARTESIAN GEOMETRY VELOCITY (IN CM/SEC) ATOM X Y Z X Y Z 1 N -0.58308 0.00000 -0.00000 14860.6 0.0 -4.3 2 N 0.58308 -0.00000 0.00000 -14860.6 -0.0 4.3 FINAL GEOMETRY OBTAINED CHARGE IRC=1 DRC T-PRIORITY LARGE BIGCYCLES=1 MNDO HTML RESIDUES CONTROL_no_MOZYME N2 one complete vibrational cycle (To see N-N distance, click on "Script" at the bottom.) N 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0000 92AA* N 1.166159 1 0.000000 0 0.000000 0 1 0 0 0.0000 92AB* FEMTOSECONDS POINT POTENTIAL + KINETIC = TOTAL ERROR REF% MOVEMENT 9.300 92 15.92268 0.16347 16.08615 -0.00044 93 % 0.0620 CARTESIAN GEOMETRY VELOCITY (IN CM/SEC) ATOM X Y Z X Y Z 1 N -0.58289 0.00000 -0.00000 21987.5 0.0 -4.3 2 N 0.58289 -0.00000 0.00000 -21987.5 -0.0 4.3 FINAL GEOMETRY OBTAINED CHARGE IRC=1 DRC T-PRIORITY LARGE BIGCYCLES=1 MNDO HTML RESIDUES CONTROL_no_MOZYME N2 one complete vibrational cycle (To see N-N distance, click on "Script" at the bottom.) N 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0000 93AA* N 1.165789 1 0.000000 0 0.000000 0 1 0 0 0.0000 93AB* FEMTOSECONDS POINT POTENTIAL + KINETIC = TOTAL ERROR REF% MOVEMENT 9.400 92 15.80525 0.29041 16.09566 0.00907 94 % 0.0615 CARTESIAN GEOMETRY VELOCITY (IN CM/SEC) ATOM X Y Z X Y Z 1 N -0.58264 0.00000 -0.00000 29439.8 0.0 -4.3 2 N 0.58264 -0.00000 0.00000 -29439.8 -0.0 4.3 FINAL GEOMETRY OBTAINED CHARGE IRC=1 DRC T-PRIORITY LARGE BIGCYCLES=1 MNDO HTML RESIDUES CONTROL_no_MOZYME N2 one complete vibrational cycle (To see N-N distance, click on "Script" at the bottom.) N 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0000 94AA* N 1.165285 1 0.000000 0 0.000000 0 1 0 0 0.0000 94AB* FEMTOSECONDS POINT POTENTIAL + KINETIC = TOTAL ERROR REF% MOVEMENT 9.500 93 15.65254 0.42905 16.08159 -0.00500 95 % 0.0608 CARTESIAN GEOMETRY VELOCITY (IN CM/SEC) ATOM X Y Z X Y Z 1 N -0.58231 0.00000 -0.00000 35836.8 0.0 -4.2 2 N 0.58231 -0.00000 0.00000 -35836.8 -0.0 4.2 FINAL GEOMETRY OBTAINED CHARGE IRC=1 DRC T-PRIORITY LARGE BIGCYCLES=1 MNDO HTML RESIDUES CONTROL_no_MOZYME N2 one complete vibrational cycle (To see N-N distance, click on "Script" at the bottom.) N 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0000 95AA* N 1.164625 1 0.000000 0 0.000000 0 1 0 0 0.0000 95AB* FEMTOSECONDS POINT POTENTIAL + KINETIC = TOTAL ERROR REF% MOVEMENT 9.600 94 15.47248 0.61315 16.08563 -0.00096 96 % 0.0600 CARTESIAN GEOMETRY VELOCITY (IN CM/SEC) ATOM X Y Z X Y Z 1 N -0.58192 0.00000 -0.00000 42781.8 0.0 -4.1 2 N 0.58192 -0.00000 0.00000 -42781.8 -0.0 4.1 FINAL GEOMETRY OBTAINED CHARGE IRC=1 DRC T-PRIORITY LARGE BIGCYCLES=1 MNDO HTML RESIDUES CONTROL_no_MOZYME N2 one complete vibrational cycle (To see N-N distance, click on "Script" at the bottom.) N 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0000 96AA* N 1.163838 1 0.000000 0 0.000000 0 1 0 0 0.0000 96AB* FEMTOSECONDS POINT POTENTIAL + KINETIC = TOTAL ERROR REF% MOVEMENT 9.700 95 15.26366 0.82357 16.08723 0.00064 97 % 0.0591 CARTESIAN GEOMETRY VELOCITY (IN CM/SEC) ATOM X Y Z X Y Z 1 N -0.58146 0.00000 -0.00000 49600.0 0.0 -4.1 2 N 0.58146 -0.00000 0.00000 -49600.0 -0.0 4.1 FINAL GEOMETRY OBTAINED CHARGE IRC=1 DRC T-PRIORITY LARGE BIGCYCLES=1 MNDO HTML RESIDUES CONTROL_no_MOZYME N2 one complete vibrational cycle (To see N-N distance, click on "Script" at the bottom.) N 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0000 97AA* N 1.162914 1 0.000000 0 0.000000 0 1 0 0 0.0000 97AB* FEMTOSECONDS POINT POTENTIAL + KINETIC = TOTAL ERROR REF% MOVEMENT 9.800 96 15.02756 1.05895 16.08650 -0.00009 98 % 0.0581 CARTESIAN GEOMETRY VELOCITY (IN CM/SEC) ATOM X Y Z X Y Z 1 N -0.58093 0.00000 -0.00000 56239.3 0.0 -4.0 2 N 0.58093 -0.00000 0.00000 -56239.3 -0.0 4.0 FINAL GEOMETRY OBTAINED CHARGE IRC=1 DRC T-PRIORITY LARGE BIGCYCLES=1 MNDO HTML RESIDUES CONTROL_no_MOZYME N2 one complete vibrational cycle (To see N-N distance, click on "Script" at the bottom.) N 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0000 98AA* N 1.161856 1 0.000000 0 0.000000 0 1 0 0 0.0000 98AB* FEMTOSECONDS POINT POTENTIAL + KINETIC = TOTAL ERROR REF% MOVEMENT 9.900 97 14.76639 1.32038 16.08677 0.00017 99 % 0.0569 CARTESIAN GEOMETRY VELOCITY (IN CM/SEC) ATOM X Y Z X Y Z 1 N -0.58033 0.00000 -0.00000 62800.1 0.0 -3.9 2 N 0.58033 -0.00000 0.00000 -62800.1 -0.0 3.9 FINAL GEOMETRY OBTAINED CHARGE IRC=1 DRC T-PRIORITY LARGE BIGCYCLES=1 MNDO HTML RESIDUES CONTROL_no_MOZYME N2 one complete vibrational cycle (To see N-N distance, click on "Script" at the bottom.) N 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0000 99AA* N 1.160665 1 0.000000 0 0.000000 0 1 0 0 0.0000 99AB* FEMTOSECONDS POINT POTENTIAL + KINETIC = TOTAL ERROR REF% MOVEMENT 10.000 98 14.48206 1.60465 16.08671 0.00012 100 % 0.0555 CARTESIAN GEOMETRY VELOCITY (IN CM/SEC) ATOM X Y Z X Y Z 1 N -0.57967 0.00000 -0.00001 69231.3 0.0 -3.9 2 N 0.57967 -0.00000 0.00001 -69231.3 -0.0 3.9 FINAL GEOMETRY OBTAINED CHARGE IRC=1 DRC T-PRIORITY LARGE BIGCYCLES=1 MNDO HTML RESIDUES CONTROL_no_MOZYME N2 one complete vibrational cycle (To see N-N distance, click on "Script" at the bottom.) N 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0000 100AA* N 1.159344 1 0.000000 0 0.000000 0 1 0 0 0.0000 100AB* FEMTOSECONDS POINT POTENTIAL + KINETIC = TOTAL ERROR REF% MOVEMENT 10.100 99 14.17687 1.90988 16.08675 0.00016 101 % 0.0541 CARTESIAN GEOMETRY VELOCITY (IN CM/SEC) ATOM X Y Z X Y Z 1 N -0.57895 0.00000 -0.00001 75529.5 0.0 -3.8 2 N 0.57895 -0.00000 0.00001 -75529.5 -0.0 3.8 FINAL GEOMETRY OBTAINED CHARGE IRC=1 DRC T-PRIORITY LARGE BIGCYCLES=1 MNDO HTML RESIDUES CONTROL_no_MOZYME N2 one complete vibrational cycle (To see N-N distance, click on "Script" at the bottom.) N 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0000 101AA* N 1.157897 1 0.000000 0 0.000000 0 1 0 0 0.0000 101AB* FEMTOSECONDS POINT POTENTIAL + KINETIC = TOTAL ERROR REF% MOVEMENT 10.200 100 13.85324 2.23351 16.08676 0.00017 102 % 0.0525 CARTESIAN GEOMETRY VELOCITY (IN CM/SEC) ATOM X Y Z X Y Z 1 N -0.57816 0.00000 -0.00001 81678.9 0.0 -3.8 2 N 0.57816 -0.00000 0.00001 -81678.9 -0.0 3.8 FINAL GEOMETRY OBTAINED CHARGE IRC=1 DRC T-PRIORITY LARGE BIGCYCLES=1 MNDO HTML RESIDUES CONTROL_no_MOZYME N2 one complete vibrational cycle (To see N-N distance, click on "Script" at the bottom.) N 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0000 102AA* N 1.156324 1 0.000000 0 0.000000 0 1 0 0 0.0000 102AB* FEMTOSECONDS POINT POTENTIAL + KINETIC = TOTAL ERROR REF% MOVEMENT 10.300 101 13.51382 2.57295 16.08677 0.00018 103 % 0.0508 CARTESIAN GEOMETRY VELOCITY (IN CM/SEC) ATOM X Y Z X Y Z 1 N -0.57732 0.00000 -0.00001 87666.2 0.0 -3.7 2 N 0.57732 -0.00000 0.00001 -87666.2 -0.0 3.7 FINAL GEOMETRY OBTAINED CHARGE IRC=1 DRC T-PRIORITY LARGE BIGCYCLES=1 MNDO HTML RESIDUES CONTROL_no_MOZYME N2 one complete vibrational cycle (To see N-N distance, click on "Script" at the bottom.) N 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0000 103AA* N 1.154630 1 0.000000 0 0.000000 0 1 0 0 0.0000 103AB* FEMTOSECONDS POINT POTENTIAL + KINETIC = TOTAL ERROR REF% MOVEMENT 10.400 102 13.16140 2.92539 16.08679 0.00020 104 % 0.0490 CARTESIAN GEOMETRY VELOCITY (IN CM/SEC) ATOM X Y Z X Y Z 1 N -0.57641 0.00000 -0.00001 93477.9 0.0 -3.7 2 N 0.57641 -0.00000 0.00001 -93477.9 -0.0 3.7 FINAL GEOMETRY OBTAINED CHARGE IRC=1 DRC T-PRIORITY LARGE BIGCYCLES=1 MNDO HTML RESIDUES CONTROL_no_MOZYME N2 one complete vibrational cycle (To see N-N distance, click on "Script" at the bottom.) N 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0000 104AA* N 1.152819 1 0.000000 0 0.000000 0 1 0 0 0.0000 104AB* FEMTOSECONDS POINT POTENTIAL + KINETIC = TOTAL ERROR REF% MOVEMENT 10.500 103 12.79894 3.28786 16.08680 0.00021 105 % 0.0471 CARTESIAN GEOMETRY VELOCITY (IN CM/SEC) ATOM X Y Z X Y Z 1 N -0.57545 0.00000 -0.00001 99100.3 0.0 -3.6 2 N 0.57545 -0.00000 0.00001 -99100.3 -0.0 3.6 FINAL GEOMETRY OBTAINED CHARGE IRC=1 DRC T-PRIORITY LARGE BIGCYCLES=1 MNDO HTML RESIDUES CONTROL_no_MOZYME N2 one complete vibrational cycle (To see N-N distance, click on "Script" at the bottom.) N 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0000 105AA* N 1.150893 1 0.000000 0 0.000000 0 1 0 0 0.0000 105AB* FEMTOSECONDS POINT POTENTIAL + KINETIC = TOTAL ERROR REF% MOVEMENT 10.600 104 12.42954 3.65728 16.08682 0.00023 106 % 0.0451 CARTESIAN GEOMETRY VELOCITY (IN CM/SEC) ATOM X Y Z X Y Z 1 N -0.57443 0.00000 -0.00001 104519.7 0.0 -3.5 2 N 0.57443 -0.00000 0.00001 -104519.7 -0.0 3.5 FINAL GEOMETRY OBTAINED CHARGE IRC=1 DRC T-PRIORITY LARGE BIGCYCLES=1 MNDO HTML RESIDUES CONTROL_no_MOZYME N2 one complete vibrational cycle (To see N-N distance, click on "Script" at the bottom.) N 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0000 106AA* N 1.148856 1 0.000000 0 0.000000 0 1 0 0 0.0000 106AB* FEMTOSECONDS POINT POTENTIAL + KINETIC = TOTAL ERROR REF% MOVEMENT 10.700 105 12.05640 4.03043 16.08683 0.00024 107 % 0.0429 CARTESIAN GEOMETRY VELOCITY (IN CM/SEC) ATOM X Y Z X Y Z 1 N -0.57336 0.00000 -0.00001 109722.4 0.0 -3.5 2 N 0.57336 -0.00000 0.00001 -109722.4 -0.0 3.5 FINAL GEOMETRY OBTAINED CHARGE IRC=1 DRC T-PRIORITY LARGE BIGCYCLES=1 MNDO HTML RESIDUES CONTROL_no_MOZYME N2 one complete vibrational cycle (To see N-N distance, click on "Script" at the bottom.) N 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0000 107AA* N 1.146713 1 0.000000 0 0.000000 0 1 0 0 0.0000 107AB* FEMTOSECONDS POINT POTENTIAL + KINETIC = TOTAL ERROR REF% MOVEMENT 10.800 106 11.68284 4.40400 16.08684 0.00025 108 % 0.0407 CARTESIAN GEOMETRY VELOCITY (IN CM/SEC) ATOM X Y Z X Y Z 1 N -0.57223 0.00000 -0.00001 114694.9 0.0 -3.4 2 N 0.57223 -0.00000 0.00001 -114694.9 -0.0 3.4 FINAL GEOMETRY OBTAINED CHARGE IRC=1 DRC T-PRIORITY LARGE BIGCYCLES=1 MNDO HTML RESIDUES CONTROL_no_MOZYME N2 one complete vibrational cycle (To see N-N distance, click on "Script" at the bottom.) N 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0000 108AA* N 1.144469 1 0.000000 0 0.000000 0 1 0 0 0.0000 108AB* FEMTOSECONDS POINT POTENTIAL + KINETIC = TOTAL ERROR REF% MOVEMENT 10.900 107 11.31224 4.77461 16.08685 0.00026 109 % 0.0383 CARTESIAN GEOMETRY VELOCITY (IN CM/SEC) ATOM X Y Z X Y Z 1 N -0.57106 0.00000 -0.00001 119423.6 0.0 -3.4 2 N 0.57106 -0.00000 0.00001 -119423.6 -0.0 3.4 FINAL GEOMETRY OBTAINED CHARGE IRC=1 DRC T-PRIORITY LARGE BIGCYCLES=1 MNDO HTML RESIDUES CONTROL_no_MOZYME N2 one complete vibrational cycle (To see N-N distance, click on "Script" at the bottom.) N 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0000 109AA* N 1.142127 1 0.000000 0 0.000000 0 1 0 0 0.0000 109AB* FEMTOSECONDS POINT POTENTIAL + KINETIC = TOTAL ERROR REF% MOVEMENT 11.000 108 10.94804 5.13882 16.08686 0.00027 110 % 0.0359 CARTESIAN GEOMETRY VELOCITY (IN CM/SEC) ATOM X Y Z X Y Z 1 N -0.56985 0.00000 -0.00001 123894.9 0.0 -3.4 2 N 0.56985 -0.00000 0.00001 -123894.9 -0.0 3.4 FINAL GEOMETRY OBTAINED CHARGE IRC=1 DRC T-PRIORITY LARGE BIGCYCLES=1 MNDO HTML RESIDUES CONTROL_no_MOZYME N2 one complete vibrational cycle (To see N-N distance, click on "Script" at the bottom.) N 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0000 110AA* N 1.139693 1 0.000000 0 0.000000 0 1 0 0 0.0000 110AB* FEMTOSECONDS POINT POTENTIAL + KINETIC = TOTAL ERROR REF% MOVEMENT 11.100 109 10.59370 5.49317 16.08687 0.00028 111 % 0.0334 CARTESIAN GEOMETRY VELOCITY (IN CM/SEC) ATOM X Y Z X Y Z 1 N -0.56859 0.00000 -0.00001 128095.4 0.0 -3.3 2 N 0.56859 -0.00000 0.00001 -128095.4 -0.0 3.3 FINAL GEOMETRY OBTAINED CHARGE IRC=1 DRC T-PRIORITY LARGE BIGCYCLES=1 MNDO HTML RESIDUES CONTROL_no_MOZYME N2 one complete vibrational cycle (To see N-N distance, click on "Script" at the bottom.) N 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0000 111AA* N 1.137173 1 0.000000 0 0.000000 0 1 0 0 0.0000 111AB* FEMTOSECONDS POINT POTENTIAL + KINETIC = TOTAL ERROR REF% MOVEMENT 11.200 110 10.25267 5.83421 16.08688 0.00029 112 % 0.0308 CARTESIAN GEOMETRY VELOCITY (IN CM/SEC) ATOM X Y Z X Y Z 1 N -0.56729 0.00000 -0.00001 132012.1 0.0 -3.3 2 N 0.56729 -0.00000 0.00001 -132012.1 -0.0 3.3 FINAL GEOMETRY OBTAINED CHARGE IRC=1 DRC T-PRIORITY LARGE BIGCYCLES=1 MNDO HTML RESIDUES CONTROL_no_MOZYME N2 one complete vibrational cycle (To see N-N distance, click on "Script" at the bottom.) N 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0000 112AA* N 1.134571 1 0.000000 0 0.000000 0 1 0 0 0.0000 112AB* FEMTOSECONDS POINT POTENTIAL + KINETIC = TOTAL ERROR REF% MOVEMENT 11.300 111 9.92836 6.15853 16.08688 0.00029 113 % 0.0281 CARTESIAN GEOMETRY VELOCITY (IN CM/SEC) ATOM X Y Z X Y Z 1 N -0.56595 0.00000 -0.00001 135631.8 0.0 -3.2 2 N 0.56595 -0.00000 0.00001 -135631.8 -0.0 3.2 FINAL GEOMETRY OBTAINED CHARGE IRC=1 DRC T-PRIORITY LARGE BIGCYCLES=1 MNDO HTML RESIDUES CONTROL_no_MOZYME N2 one complete vibrational cycle (To see N-N distance, click on "Script" at the bottom.) N 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0000 113AA* N 1.131894 1 0.000000 0 0.000000 0 1 0 0 0.0000 113AB* FEMTOSECONDS POINT POTENTIAL + KINETIC = TOTAL ERROR REF% MOVEMENT 11.400 112 9.62412 6.46276 16.08688 0.00030 114 % 0.0253 CARTESIAN GEOMETRY VELOCITY (IN CM/SEC) ATOM X Y Z X Y Z 1 N -0.56457 0.00000 -0.00001 138941.8 0.0 -3.2 2 N 0.56457 -0.00000 0.00001 -138941.8 -0.0 3.2 FINAL GEOMETRY OBTAINED CHARGE IRC=1 DRC T-PRIORITY LARGE BIGCYCLES=1 MNDO HTML RESIDUES CONTROL_no_MOZYME N2 one complete vibrational cycle (To see N-N distance, click on "Script" at the bottom.) N 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0000 114AA* N 1.129148 1 0.000000 0 0.000000 0 1 0 0 0.0000 114AB* FEMTOSECONDS POINT POTENTIAL + KINETIC = TOTAL ERROR REF% MOVEMENT 11.500 113 9.34320 6.74368 16.08688 0.00030 115 % 0.0225 CARTESIAN GEOMETRY VELOCITY (IN CM/SEC) ATOM X Y Z X Y Z 1 N -0.56317 0.00000 -0.00001 141929.5 0.0 -3.2 2 N 0.56317 -0.00000 0.00001 -141929.5 -0.0 3.2 FINAL GEOMETRY OBTAINED CHARGE IRC=1 DRC T-PRIORITY LARGE BIGCYCLES=1 MNDO HTML RESIDUES CONTROL_no_MOZYME N2 one complete vibrational cycle (To see N-N distance, click on "Script" at the bottom.) N 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0000 115AA* N 1.126339 1 0.000000 0 0.000000 0 1 0 0 0.0000 115AB* FEMTOSECONDS POINT POTENTIAL + KINETIC = TOTAL ERROR REF% MOVEMENT 11.600 114 9.08870 6.99818 16.08688 0.00029 116 % 0.0197 CARTESIAN GEOMETRY VELOCITY (IN CM/SEC) ATOM X Y Z X Y Z 1 N -0.56174 0.00000 -0.00001 144583.0 0.0 -3.1 2 N 0.56174 -0.00000 0.00001 -144583.0 -0.0 3.1 FINAL GEOMETRY OBTAINED CHARGE IRC=1 DRC T-PRIORITY LARGE BIGCYCLES=1 MNDO HTML RESIDUES CONTROL_no_MOZYME N2 one complete vibrational cycle (To see N-N distance, click on "Script" at the bottom.) N 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0000 116AA* N 1.123473 1 0.000000 0 0.000000 0 1 0 0 0.0000 116AB* FEMTOSECONDS POINT POTENTIAL + KINETIC = TOTAL ERROR REF% MOVEMENT 11.700 115 8.86355 7.22332 16.08687 0.00029 117 % 0.0168 CARTESIAN GEOMETRY VELOCITY (IN CM/SEC) ATOM X Y Z X Y Z 1 N -0.56028 0.00000 -0.00001 146890.5 0.0 -3.1 2 N 0.56028 -0.00000 0.00001 -146890.5 -0.0 3.1 FINAL GEOMETRY OBTAINED CHARGE IRC=1 DRC T-PRIORITY LARGE BIGCYCLES=1 MNDO HTML RESIDUES CONTROL_no_MOZYME N2 one complete vibrational cycle (To see N-N distance, click on "Script" at the bottom.) N 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0000 117AA* N 1.120558 1 0.000000 0 0.000000 0 1 0 0 0.0000 117AB* FEMTOSECONDS POINT POTENTIAL + KINETIC = TOTAL ERROR REF% MOVEMENT 11.800 116 8.67048 7.41639 16.08686 0.00028 118 % 0.0138 CARTESIAN GEOMETRY VELOCITY (IN CM/SEC) ATOM X Y Z X Y Z 1 N -0.55880 0.00000 -0.00001 148840.8 0.0 -3.1 2 N 0.55880 -0.00000 0.00001 -148840.8 -0.0 3.1 FINAL GEOMETRY OBTAINED CHARGE IRC=1 DRC T-PRIORITY LARGE BIGCYCLES=1 MNDO HTML RESIDUES CONTROL_no_MOZYME N2 one complete vibrational cycle (To see N-N distance, click on "Script" at the bottom.) N 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0000 118AA* N 1.117600 1 0.000000 0 0.000000 0 1 0 0 0.0000 118AB* FEMTOSECONDS POINT POTENTIAL + KINETIC = TOTAL ERROR REF% MOVEMENT 11.900 117 8.51194 7.57491 16.08685 0.00027 119 % 0.0108 CARTESIAN GEOMETRY VELOCITY (IN CM/SEC) ATOM X Y Z X Y Z 1 N -0.55730 0.00000 -0.00001 150423.2 0.0 -3.1 2 N 0.55730 -0.00000 0.00001 -150423.2 -0.0 3.1 FINAL GEOMETRY OBTAINED CHARGE IRC=1 DRC T-PRIORITY LARGE BIGCYCLES=1 MNDO HTML RESIDUES CONTROL_no_MOZYME N2 one complete vibrational cycle (To see N-N distance, click on "Script" at the bottom.) N 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0000 119AA* N 1.114607 1 0.000000 0 0.000000 0 1 0 0 0.0000 119AB* FEMTOSECONDS POINT POTENTIAL + KINETIC = TOTAL ERROR REF% MOVEMENT 12.000 118 8.39014 7.69670 16.08684 0.00025 120 % 0.0078 CARTESIAN GEOMETRY VELOCITY (IN CM/SEC) ATOM X Y Z X Y Z 1 N -0.55579 0.00000 -0.00001 151627.8 0.0 -3.0 2 N 0.55579 -0.00000 0.00001 -151627.8 -0.0 3.0 FINAL GEOMETRY OBTAINED CHARGE IRC=1 DRC T-PRIORITY LARGE BIGCYCLES=1 MNDO HTML RESIDUES CONTROL_no_MOZYME N2 one complete vibrational cycle (To see N-N distance, click on "Script" at the bottom.) N 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0000 120AA* N 1.111585 1 0.000000 0 0.000000 0 1 0 0 0.0000 120AB* FEMTOSECONDS POINT POTENTIAL + KINETIC = TOTAL ERROR REF% MOVEMENT 12.100 119 8.30692 7.77990 16.08682 0.00023 121 % 0.0047 CARTESIAN GEOMETRY VELOCITY (IN CM/SEC) ATOM X Y Z X Y Z 1 N -0.55427 0.00000 -0.00001 152445.4 0.0 -3.0 2 N 0.55427 -0.00000 0.00001 -152445.4 -0.0 3.0 FINAL GEOMETRY OBTAINED CHARGE IRC=1 DRC T-PRIORITY LARGE BIGCYCLES=1 MNDO HTML RESIDUES CONTROL_no_MOZYME N2 one complete vibrational cycle (To see N-N distance, click on "Script" at the bottom.) N 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0000 121AA* N 1.108544 1 0.000000 0 0.000000 0 1 0 0 0.0000 121AB* FEMTOSECONDS POINT POTENTIAL + KINETIC = TOTAL ERROR REF% MOVEMENT 12.200 120 8.26379 7.82301 16.08679 0.00021 122 % 0.0009 CARTESIAN GEOMETRY VELOCITY (IN CM/SEC) ATOM X Y Z X Y Z 1 N -0.55275 0.00000 -0.00001 152867.3 0.0 -3.0 2 N 0.55275 -0.00000 0.00001 -152867.3 -0.0 3.0 FINAL GEOMETRY OBTAINED CHARGE IRC=1 DRC T-PRIORITY LARGE BIGCYCLES=1 MNDO HTML RESIDUES CONTROL_no_MOZYME N2 one complete vibrational cycle (To see N-N distance, click on "Script" at the bottom.) N 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0000 122AA* N 1.105490 1 0.000000 0 0.000000 0 1 0 0 0.0000 122AB* ********************** * * * JOB ENDED NORMALLY * * * ********************** TOTAL JOB TIME: 0.19 SECONDS == MOPAC DONE ==