| 1 |
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| 2 | MPQC: Massively Parallel Quantum Chemistry
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| 3 | Version 2.1.0-alpha-gcc3
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| 4 |
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| 5 | Machine: i686-pc-linux-gnu
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| 6 | User: cljanss@aros.ca.sandia.gov
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| 7 | Start Time: Sat Apr 6 14:10:52 2002
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| 8 |
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| 9 | Using ProcMessageGrp for message passing (number of nodes = 1).
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| 10 | Using PthreadThreadGrp for threading (number of threads = 2).
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| 11 | Using ProcMemoryGrp for distributed shared memory.
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| 12 | Total number of processors = 2
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| 13 | Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
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| 14 | WARNING: two unbound groups of atoms
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| 15 | consider using extra_bonds input
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| 16 |
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| 17 | adding bond between 3 and 5
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| 18 | adding bond between 4 and 5
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| 19 |
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| 20 | IntCoorGen: generated 33 coordinates.
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| 21 | Forming fixed optimization coordinates:
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| 22 | Forming optimization coordinates:
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| 23 | SymmMolecularCoor::form_variable_coordinates()
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| 24 | expected 18 coordinates
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| 25 | found 18 variable coordinates
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| 26 | found 0 constant coordinates
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| 27 | Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/3-21g.kv.
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| 28 | Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
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| 29 |
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| 30 | CLSCF::init: total charge = 0
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| 31 |
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| 32 | docc = [ 12 ]
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| 33 | nbasis = 20
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| 34 |
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| 35 | CLSCF::init: total charge = 0
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| 36 |
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| 37 | docc = [ 12 ]
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| 38 | nbasis = 37
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| 39 |
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| 40 | performing a transition state search
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| 41 |
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| 42 |
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| 43 | Molecular formula C2H5N
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| 44 |
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| 45 | MPQC options:
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| 46 | matrixkit = <ReplSCMatrixKit>
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| 47 | filename = optts_az3scf321gc1opt
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| 48 | restart_file = optts_az3scf321gc1opt.ckpt
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| 49 | restart = no
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| 50 | checkpoint = no
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| 51 | savestate = no
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| 52 | do_energy = yes
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| 53 | do_gradient = no
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| 54 | optimize = yes
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| 55 | write_pdb = no
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| 56 | print_mole = yes
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| 57 | print_timings = yes
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| 58 |
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| 59 | SCF::compute: energy accuracy = 1.0000000e-06
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| 60 |
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| 61 | integral intermediate storage = 138316 bytes
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| 62 | integral cache = 31850436 bytes
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| 63 | Projecting guess wavefunction into the present basis set
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| 64 |
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| 65 | SCF::compute: energy accuracy = 1.0000000e-06
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| 66 |
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| 67 | integral intermediate storage = 137940 bytes
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| 68 | integral cache = 31858700 bytes
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| 69 | Starting from core Hamiltonian guess
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| 70 |
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| 71 | Using symmetric orthogonalization.
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| 72 | n(SO): 20
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| 73 | Maximum orthogonalization residual = 2.55622
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| 74 | Minimum orthogonalization residual = 0.237142
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| 75 | nuclear repulsion energy = 73.5666609484
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| 76 |
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| 77 | 25930 integrals
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| 78 | iter 1 energy = -130.5921792284 delta = 3.73133e-01
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| 79 | 25725 integrals
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| 80 | iter 2 energy = -131.1879088829 delta = 1.14141e-01
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| 81 | 26270 integrals
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| 82 | iter 3 energy = -131.2298461480 delta = 3.87578e-02
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| 83 | 25879 integrals
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| 84 | iter 4 energy = -131.2349399855 delta = 1.47928e-02
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| 85 | 25561 integrals
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| 86 | iter 5 energy = -131.2358469503 delta = 5.58097e-03
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| 87 | 26293 integrals
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| 88 | iter 6 energy = -131.2359543202 delta = 1.96721e-03
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| 89 | 26044 integrals
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| 90 | iter 7 energy = -131.2359771768 delta = 9.13435e-04
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| 91 | 25815 integrals
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| 92 | iter 8 energy = -131.2359811618 delta = 4.01917e-04
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| 93 | 26392 integrals
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| 94 | iter 9 energy = -131.2359810174 delta = 1.25958e-04
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| 95 | 25475 integrals
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| 96 | iter 10 energy = -131.2359810350 delta = 2.33643e-05
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| 97 | 26669 integrals
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| 98 | iter 11 energy = -131.2359810301 delta = 6.95338e-06
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| 99 | 25905 integrals
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| 100 | iter 12 energy = -131.2359810284 delta = 1.67164e-06
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| 101 |
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| 102 | HOMO is 12 A = -0.275467
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| 103 | LUMO is 13 A = 0.299588
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| 104 |
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| 105 | total scf energy = -131.2359810284
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| 106 |
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| 107 | Projecting the guess density.
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| 108 |
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| 109 | The number of electrons in the guess density = 24
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| 110 | Using symmetric orthogonalization.
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| 111 | n(SO): 37
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| 112 | Maximum orthogonalization residual = 4.61154
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| 113 | Minimum orthogonalization residual = 0.0266187
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| 114 | The number of electrons in the projected density = 23.9471
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| 115 |
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| 116 | nuclear repulsion energy = 73.5666609484
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| 117 |
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| 118 | 258137 integrals
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| 119 | iter 1 energy = -131.9992068677 delta = 1.72473e-01
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| 120 | 267089 integrals
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| 121 | iter 2 energy = -132.1404627991 delta = 3.12866e-02
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| 122 | 260203 integrals
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| 123 | iter 3 energy = -132.1492774216 delta = 6.37906e-03
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| 124 | 271186 integrals
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| 125 | iter 4 energy = -132.1503243297 delta = 2.19273e-03
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| 126 | 262624 integrals
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| 127 | iter 5 energy = -132.1504668050 delta = 1.01593e-03
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| 128 | 258283 integrals
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| 129 | iter 6 energy = -132.1504773210 delta = 2.31061e-04
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| 130 | 272553 integrals
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| 131 | iter 7 energy = -132.1504793043 delta = 1.54297e-04
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| 132 | 260048 integrals
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| 133 | iter 8 energy = -132.1504795442 delta = 5.95415e-05
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| 134 | 273680 integrals
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| 135 | iter 9 energy = -132.1504795600 delta = 1.43854e-05
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| 136 | 274029 integrals
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| 137 | iter 10 energy = -132.1504795605 delta = 1.28895e-06
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| 138 |
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| 139 | HOMO is 12 A = -0.344531
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| 140 | LUMO is 13 A = 0.158073
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| 141 |
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| 142 | total scf energy = -132.1504795605
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| 143 |
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| 144 | SCF::compute: gradient accuracy = 1.0000000e-04
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| 145 |
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| 146 | Total Gradient:
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| 147 | 1 N -0.0000053968 -0.0000022097 0.0000002411
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| 148 | 2 H 0.0000014573 0.0000000877 0.0000005803
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| 149 | 3 C -0.0017286874 -0.0039221870 -0.0022793195
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| 150 | 4 C 0.0026329585 -0.0027176959 0.0030472804
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| 151 | 5 H -0.0009009154 0.0066471631 -0.0007746185
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| 152 | 6 H 0.0000022885 -0.0000017111 0.0000008678
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| 153 | 7 H -0.0000013256 -0.0000026557 0.0000054652
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| 154 | 8 H -0.0000003790 -0.0000007913 -0.0000004968
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| 155 |
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| 156 |
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| 157 | following mode 0
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| 158 | lambda_p = 0.00023277
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| 159 | lambda_n = -4.6606e-07
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| 160 |
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| 161 | Max Gradient : 0.0066471631 0.0001000000 no
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| 162 | Max Displacement : 0.0226317697 0.0001000000 no
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| 163 | Gradient*Displace: 0.0002323193 0.0001000000 no
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| 164 |
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| 165 | taking step of size 0.048076
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| 166 |
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| 167 | CLHF: changing atomic coordinates:
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| 168 | Molecular formula: C2H5N
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| 169 | molecule<Molecule>: (
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| 170 | symmetry = c1
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| 171 | unit = "angstrom"
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| 172 | { n atoms geometry }={
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| 173 | 1 N [ -0.3537924378 0.0384913470 -1.0613245007]
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| 174 | 2 H [ 0.3229868960 0.0455481849 -1.8058379247]
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| 175 | 3 C [ 0.1305090945 -0.6635688640 0.1143689644]
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| 176 | 4 C [ -0.1151201116 1.1830408999 -0.0955495514]
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| 177 | 5 H [ 0.6105739740 0.4421326507 0.7459004673]
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| 178 | 6 H [ -0.6229132116 -1.1441431472 0.7002991469]
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| 179 | 7 H [ 1.0761024276 -1.1653406506 0.0276135178]
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| 180 | 8 H [ -1.0483466310 1.2638395792 0.4632340656]
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| 181 | }
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| 182 | )
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| 183 | Atomic Masses:
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| 184 | 14.00307 1.00783 12.00000 12.00000 1.00783
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| 185 | 1.00783 1.00783 1.00783
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| 186 |
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| 187 | SCF::compute: energy accuracy = 4.8563568e-08
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| 188 |
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| 189 | integral intermediate storage = 138316 bytes
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| 190 | integral cache = 31850436 bytes
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| 191 | nuclear repulsion energy = 73.5645437779
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| 192 |
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| 193 | Using symmetric orthogonalization.
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| 194 | n(SO): 37
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| 195 | Maximum orthogonalization residual = 4.60981
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| 196 | Minimum orthogonalization residual = 0.0265982
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| 197 | 257785 integrals
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| 198 | iter 1 energy = -132.1500320216 delta = 1.81837e-01
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| 199 | 271182 integrals
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| 200 | iter 2 energy = -132.1502344828 delta = 1.12290e-03
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| 201 | 259519 integrals
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| 202 | iter 3 energy = -132.1502676433 delta = 4.45215e-04
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| 203 | 257065 integrals
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| 204 | iter 4 energy = -132.1502755498 delta = 1.93519e-04
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| 205 | 254688 integrals
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| 206 | iter 5 energy = -132.1502780533 delta = 1.32452e-04
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| 207 | 272921 integrals
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| 208 | iter 6 energy = -132.1502783797 delta = 7.18695e-05
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| 209 | 255797 integrals
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| 210 | iter 7 energy = -132.1502783916 delta = 8.44473e-06
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| 211 | 273894 integrals
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| 212 | iter 8 energy = -132.1502783930 delta = 4.09391e-06
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| 213 | 262943 integrals
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| 214 | iter 9 energy = -132.1502783935 delta = 3.03925e-06
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| 215 | 260171 integrals
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| 216 | iter 10 energy = -132.1502783936 delta = 9.43516e-07
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| 217 | 274487 integrals
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| 218 | iter 11 energy = -132.1502783937 delta = 2.40939e-07
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| 219 | 262221 integrals
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| 220 | iter 12 energy = -132.1502783937 delta = 1.25636e-07
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| 221 |
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| 222 | HOMO is 12 A = -0.344585
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| 223 | LUMO is 13 A = 0.157068
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| 224 |
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| 225 | total scf energy = -132.1502783937
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| 226 |
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| 227 | SCF::compute: gradient accuracy = 4.8563568e-06
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| 228 |
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| 229 | Total Gradient:
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| 230 | 1 N -0.0005941181 0.0006936953 0.0000895093
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| 231 | 2 H 0.0001446730 -0.0001068454 0.0001162734
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| 232 | 3 C 0.0000901117 -0.0038718878 -0.0003315340
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| 233 | 4 C 0.0025702958 -0.0003823835 0.0007966180
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| 234 | 5 H -0.0021452675 0.0050111546 -0.0005297505
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| 235 | 6 H -0.0000340435 -0.0002618301 -0.0001567202
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| 236 | 7 H -0.0001616277 -0.0005686236 -0.0005003434
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| 237 | 8 H 0.0001299763 -0.0005132794 0.0005159474
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| 238 |
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| 239 |
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| 240 | following mode 0
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| 241 | lambda_p = 0.00017711
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| 242 | lambda_n = -0.00012782
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| 243 |
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| 244 | Max Gradient : 0.0050111546 0.0001000000 no
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| 245 | Max Displacement : 0.0512698125 0.0001000000 no
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| 246 | Gradient*Displace: 0.0000514079 0.0001000000 yes
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| 247 |
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| 248 | taking step of size 0.105254
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| 249 |
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| 250 | CLHF: changing atomic coordinates:
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| 251 | Molecular formula: C2H5N
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| 252 | molecule<Molecule>: (
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| 253 | symmetry = c1
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| 254 | unit = "angstrom"
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| 255 | { n atoms geometry }={
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| 256 | 1 N [ -0.3492794164 0.0363248732 -1.0685201722]
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| 257 | 2 H [ 0.3348941091 0.0510865072 -1.8060741347]
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| 258 | 3 C [ 0.1253957162 -0.6609119830 0.1095509384]
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| 259 | 4 C [ -0.1219653064 1.1734676548 -0.0891578673]
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| 260 | 5 H [ 0.6284314934 0.4546395784 0.7283548104]
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| 261 | 6 H [ -0.6322591518 -1.1208178962 0.7062426024]
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| 262 | 7 H [ 1.0671279079 -1.1704974953 0.0323520003]
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| 263 | 8 H [ -1.0523453519 1.2367087609 0.4759560078]
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| 264 | }
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| 265 | )
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| 266 | Atomic Masses:
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| 267 | 14.00307 1.00783 12.00000 12.00000 1.00783
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| 268 | 1.00783 1.00783 1.00783
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| 269 |
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| 270 | SCF::compute: energy accuracy = 3.5581822e-08
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| 271 |
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| 272 | integral intermediate storage = 138316 bytes
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| 273 | integral cache = 31850436 bytes
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| 274 | nuclear repulsion energy = 73.7049768813
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| 275 |
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| 276 | Using symmetric orthogonalization.
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| 277 | n(SO): 37
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| 278 | Maximum orthogonalization residual = 4.62354
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| 279 | Minimum orthogonalization residual = 0.0260753
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| 280 | 258052 integrals
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| 281 | iter 1 energy = -132.1491003253 delta = 1.82446e-01
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| 282 | 270720 integrals
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| 283 | iter 2 energy = -132.1500625142 delta = 2.92422e-03
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| 284 | 260632 integrals
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| 285 | iter 3 energy = -132.1501782943 delta = 9.78562e-04
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| 286 | 257416 integrals
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| 287 | iter 4 energy = -132.1501993915 delta = 4.47219e-04
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| 288 | 272658 integrals
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| 289 | iter 5 energy = -132.1502025211 delta = 1.48619e-04
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| 290 | 261683 integrals
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| 291 | iter 6 energy = -132.1502034523 delta = 1.07789e-04
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| 292 | 256391 integrals
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| 293 | iter 7 energy = -132.1502035309 delta = 2.31439e-05
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| 294 | 273732 integrals
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| 295 | iter 8 energy = -132.1502035456 delta = 1.33964e-05
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| 296 | 261103 integrals
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| 297 | iter 9 energy = -132.1502035481 delta = 4.70334e-06
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| 298 | 258750 integrals
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| 299 | iter 10 energy = -132.1502035487 delta = 2.16508e-06
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| 300 | 274165 integrals
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| 301 | iter 11 energy = -132.1502035487 delta = 9.17974e-07
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| 302 | 261204 integrals
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| 303 | iter 12 energy = -132.1502035487 delta = 3.16313e-07
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| 304 | 257404 integrals
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| 305 | iter 13 energy = -132.1502035487 delta = 1.00893e-07
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| 306 |
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| 307 | HOMO is 12 A = -0.345657
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| 308 | LUMO is 13 A = 0.159927
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| 309 |
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| 310 | total scf energy = -132.1502035487
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| 311 |
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| 312 | SCF::compute: gradient accuracy = 3.5581822e-06
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| 313 |
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| 314 | Total Gradient:
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| 315 | 1 N 0.0005481240 0.0001901795 -0.0009309950
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| 316 | 2 H 0.0003063972 -0.0000002581 0.0002847671
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| 317 | 3 C 0.0007119087 -0.0005278691 0.0011920378
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| 318 | 4 C 0.0004849031 0.0019907078 -0.0010923192
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| 319 | 5 H -0.0013022292 -0.0000096925 -0.0006633406
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| 320 | 6 H -0.0001919035 0.0008123094 0.0006717837
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| 321 | 7 H -0.0005097402 -0.0006575147 -0.0007185020
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| 322 | 8 H -0.0000474601 -0.0017978624 0.0012565683
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| 323 |
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| 324 |
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| 325 | following mode 0
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| 326 | lambda_p = 7.6244e-06
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| 327 | lambda_n = -0.00014922
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| 328 |
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| 329 | Max Gradient : 0.0019907078 0.0001000000 no
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| 330 | Max Displacement : 0.0392093867 0.0001000000 no
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| 331 | Gradient*Displace: 0.0001416220 0.0001000000 no
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| 332 |
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| 333 | taking step of size 0.054047
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| 334 |
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| 335 | CLHF: changing atomic coordinates:
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| 336 | Molecular formula: C2H5N
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| 337 | molecule<Molecule>: (
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| 338 | symmetry = c1
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| 339 | unit = "angstrom"
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| 340 | { n atoms geometry }={
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| 341 | 1 N [ -0.3525036947 0.0360027640 -1.0644958469]
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| 342 | 2 H [ 0.3261315827 0.0487303885 -1.8072081404]
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| 343 | 3 C [ 0.1272188462 -0.6636485024 0.1103813301]
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| 344 | 4 C [ -0.1175519404 1.1738517575 -0.0885320440]
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| 345 | 5 H [ 0.6224727896 0.4476233382 0.7384664593]
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| 346 | 6 H [ -0.6277259128 -1.1356238715 0.7008189411]
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| 347 | 7 H [ 1.0737451440 -1.1643933506 0.0327696348]
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| 348 | 8 H [ -1.0517868147 1.2574574763 0.4665038509]
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| 349 | }
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| 350 | )
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| 351 | Atomic Masses:
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| 352 | 14.00307 1.00783 12.00000 12.00000 1.00783
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| 353 | 1.00783 1.00783 1.00783
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| 354 |
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| 355 | SCF::compute: energy accuracy = 1.5945659e-08
|
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| 356 |
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| 357 | integral intermediate storage = 138316 bytes
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| 358 | integral cache = 31850436 bytes
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| 359 | nuclear repulsion energy = 73.6649001028
|
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| 360 |
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| 361 | Using symmetric orthogonalization.
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| 362 | n(SO): 37
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| 363 | Maximum orthogonalization residual = 4.61515
|
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| 364 | Minimum orthogonalization residual = 0.0262602
|
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| 365 | 258279 integrals
|
|---|
| 366 | iter 1 energy = -132.1500165642 delta = 1.81616e-01
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| 367 | 271312 integrals
|
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| 368 | iter 2 energy = -132.1502483725 delta = 1.19926e-03
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| 369 | 260688 integrals
|
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| 370 | iter 3 energy = -132.1502773611 delta = 4.60228e-04
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| 371 | 256448 integrals
|
|---|
| 372 | iter 4 energy = -132.1502816044 delta = 1.76412e-04
|
|---|
| 373 | 273311 integrals
|
|---|
| 374 | iter 5 energy = -132.1502822020 delta = 6.02731e-05
|
|---|
| 375 | 262996 integrals
|
|---|
| 376 | iter 6 energy = -132.1502824605 delta = 4.73575e-05
|
|---|
| 377 | 261378 integrals
|
|---|
| 378 | iter 7 energy = -132.1502825025 delta = 2.38272e-05
|
|---|
| 379 | 273832 integrals
|
|---|
| 380 | iter 8 energy = -132.1502825076 delta = 5.71515e-06
|
|---|
| 381 | 261537 integrals
|
|---|
| 382 | iter 9 energy = -132.1502825082 delta = 2.98534e-06
|
|---|
| 383 | 256865 integrals
|
|---|
| 384 | iter 10 energy = -132.1502825084 delta = 6.03767e-07
|
|---|
| 385 | 274270 integrals
|
|---|
| 386 | iter 11 energy = -132.1502825084 delta = 2.77879e-07
|
|---|
| 387 | 259494 integrals
|
|---|
| 388 | iter 12 energy = -132.1502825084 delta = 6.78557e-08
|
|---|
| 389 | 257152 integrals
|
|---|
| 390 | iter 13 energy = -132.1502825084 delta = 3.95203e-08
|
|---|
| 391 | 275245 integrals
|
|---|
| 392 | iter 14 energy = -132.1502825084 delta = 1.67090e-08
|
|---|
| 393 |
|
|---|
| 394 | HOMO is 12 A = -0.344312
|
|---|
| 395 | LUMO is 13 A = 0.159684
|
|---|
| 396 |
|
|---|
| 397 | total scf energy = -132.1502825084
|
|---|
| 398 |
|
|---|
| 399 | SCF::compute: gradient accuracy = 1.5945659e-06
|
|---|
| 400 |
|
|---|
| 401 | Total Gradient:
|
|---|
| 402 | 1 N -0.0005881569 0.0001451623 -0.0003153833
|
|---|
| 403 | 2 H 0.0001881022 0.0000245381 0.0001082923
|
|---|
| 404 | 3 C 0.0012271080 -0.0010758570 0.0002734157
|
|---|
| 405 | 4 C 0.0005625855 0.0004760949 0.0000040422
|
|---|
| 406 | 5 H -0.0007395665 0.0006052558 0.0000148695
|
|---|
| 407 | 6 H -0.0001137277 0.0003602320 0.0001098819
|
|---|
| 408 | 7 H -0.0003293607 -0.0003398947 -0.0003235371
|
|---|
| 409 | 8 H -0.0002069838 -0.0001955316 0.0001284188
|
|---|
| 410 |
|
|---|
| 411 |
|
|---|
| 412 | following mode 0
|
|---|
| 413 | lambda_p = 1.3893e-07
|
|---|
| 414 | lambda_n = -1.3192e-05
|
|---|
| 415 |
|
|---|
| 416 | Max Gradient : 0.0012271080 0.0001000000 no
|
|---|
| 417 | Max Displacement : 0.0068027764 0.0001000000 no
|
|---|
| 418 | Gradient*Displace: 0.0000130526 0.0001000000 yes
|
|---|
| 419 |
|
|---|
| 420 | taking step of size 0.010947
|
|---|
| 421 |
|
|---|
| 422 | CLHF: changing atomic coordinates:
|
|---|
| 423 | Molecular formula: C2H5N
|
|---|
| 424 | molecule<Molecule>: (
|
|---|
| 425 | symmetry = c1
|
|---|
| 426 | unit = "angstrom"
|
|---|
| 427 | { n atoms geometry }={
|
|---|
| 428 | 1 N [ -0.3528553526 0.0358142336 -1.0644234067]
|
|---|
| 429 | 2 H [ 0.3248961012 0.0478982532 -1.8078474835]
|
|---|
| 430 | 3 C [ 0.1260391204 -0.6632637449 0.1101089999]
|
|---|
| 431 | 4 C [ -0.1167568800 1.1726568840 -0.0881031765]
|
|---|
| 432 | 5 H [ 0.6227928204 0.4464476775 0.7388097004]
|
|---|
| 433 | 6 H [ -0.6281195164 -1.1381183927 0.6993008161]
|
|---|
| 434 | 7 H [ 1.0746210066 -1.1607934761 0.0345391213]
|
|---|
| 435 | 8 H [ -1.0506172995 1.2593585654 0.4663196142]
|
|---|
| 436 | }
|
|---|
| 437 | )
|
|---|
| 438 | Atomic Masses:
|
|---|
| 439 | 14.00307 1.00783 12.00000 12.00000 1.00783
|
|---|
| 440 | 1.00783 1.00783 1.00783
|
|---|
| 441 |
|
|---|
| 442 | SCF::compute: energy accuracy = 6.0149709e-09
|
|---|
| 443 |
|
|---|
| 444 | integral intermediate storage = 138316 bytes
|
|---|
| 445 | integral cache = 31850436 bytes
|
|---|
| 446 | nuclear repulsion energy = 73.6905622854
|
|---|
| 447 |
|
|---|
| 448 | Using symmetric orthogonalization.
|
|---|
| 449 | n(SO): 37
|
|---|
| 450 | Maximum orthogonalization residual = 4.61646
|
|---|
| 451 | Minimum orthogonalization residual = 0.0262245
|
|---|
| 452 | 258361 integrals
|
|---|
| 453 | iter 1 energy = -132.1502854076 delta = 1.81761e-01
|
|---|
| 454 | 272291 integrals
|
|---|
| 455 | iter 2 energy = -132.1502903940 delta = 3.47993e-04
|
|---|
| 456 | 260219 integrals
|
|---|
| 457 | iter 3 energy = -132.1502915846 delta = 1.03522e-04
|
|---|
| 458 | 255369 integrals
|
|---|
| 459 | iter 4 energy = -132.1502917821 delta = 3.80821e-05
|
|---|
| 460 | 273714 integrals
|
|---|
| 461 | iter 5 energy = -132.1502918102 delta = 1.58490e-05
|
|---|
| 462 | 262433 integrals
|
|---|
| 463 | iter 6 energy = -132.1502918188 delta = 7.47965e-06
|
|---|
| 464 | 260004 integrals
|
|---|
| 465 | iter 7 energy = -132.1502918209 delta = 3.22406e-06
|
|---|
| 466 | 258551 integrals
|
|---|
| 467 | iter 8 energy = -132.1502918214 delta = 2.12111e-06
|
|---|
| 468 | 274165 integrals
|
|---|
| 469 | iter 9 energy = -132.1502918208 delta = 7.23067e-07
|
|---|
| 470 | 261724 integrals
|
|---|
| 471 | iter 10 energy = -132.1502918208 delta = 3.97033e-07
|
|---|
| 472 | 255602 integrals
|
|---|
| 473 | iter 11 energy = -132.1502918208 delta = 8.12667e-08
|
|---|
| 474 | 275245 integrals
|
|---|
| 475 | iter 12 energy = -132.1502918208 delta = 1.32973e-08
|
|---|
| 476 |
|
|---|
| 477 | HOMO is 12 A = -0.344115
|
|---|
| 478 | LUMO is 13 A = 0.160356
|
|---|
| 479 |
|
|---|
| 480 | total scf energy = -132.1502918208
|
|---|
| 481 |
|
|---|
| 482 | SCF::compute: gradient accuracy = 6.0149709e-07
|
|---|
| 483 |
|
|---|
| 484 | Total Gradient:
|
|---|
| 485 | 1 N -0.0004885218 -0.0000093025 -0.0000809687
|
|---|
| 486 | 2 H 0.0001333025 -0.0000085131 0.0000875152
|
|---|
| 487 | 3 C 0.0008202328 -0.0003201174 0.0000209630
|
|---|
| 488 | 4 C 0.0002564483 0.0002743110 -0.0000685529
|
|---|
| 489 | 5 H -0.0004296047 0.0000610430 0.0001136314
|
|---|
| 490 | 6 H -0.0001140631 0.0001879928 0.0000460050
|
|---|
| 491 | 7 H -0.0001351425 -0.0001205118 -0.0001454429
|
|---|
| 492 | 8 H -0.0000426515 -0.0000649020 0.0000268500
|
|---|
| 493 |
|
|---|
| 494 |
|
|---|
| 495 | following mode 0
|
|---|
| 496 | lambda_p = 4.2049e-07
|
|---|
| 497 | lambda_n = -4.8219e-06
|
|---|
| 498 |
|
|---|
| 499 | Max Gradient : 0.0008202328 0.0001000000 no
|
|---|
| 500 | Max Displacement : 0.0036797130 0.0001000000 no
|
|---|
| 501 | Gradient*Displace: 0.0000044000 0.0001000000 yes
|
|---|
| 502 |
|
|---|
| 503 | taking step of size 0.008618
|
|---|
| 504 |
|
|---|
| 505 | CLHF: changing atomic coordinates:
|
|---|
| 506 | Molecular formula: C2H5N
|
|---|
| 507 | molecule<Molecule>: (
|
|---|
| 508 | symmetry = c1
|
|---|
| 509 | unit = "angstrom"
|
|---|
| 510 | { n atoms geometry }={
|
|---|
| 511 | 1 N [ -0.3527542484 0.0360349740 -1.0644578229]
|
|---|
| 512 | 2 H [ 0.3243279561 0.0477583538 -1.8084120033]
|
|---|
| 513 | 3 C [ 0.1252220066 -0.6627708949 0.1104501667]
|
|---|
| 514 | 4 C [ -0.1167657160 1.1724641337 -0.0884135845]
|
|---|
| 515 | 5 H [ 0.6236358249 0.4449046441 0.7386110395]
|
|---|
| 516 | 6 H [ -0.6282430750 -1.1396809905 0.6988038410]
|
|---|
| 517 | 7 H [ 1.0748233901 -1.1588462557 0.0358463472]
|
|---|
| 518 | 8 H [ -1.0502461382 1.2601360355 0.4662762015]
|
|---|
| 519 | }
|
|---|
| 520 | )
|
|---|
| 521 | Atomic Masses:
|
|---|
| 522 | 14.00307 1.00783 12.00000 12.00000 1.00783
|
|---|
| 523 | 1.00783 1.00783 1.00783
|
|---|
| 524 |
|
|---|
| 525 | SCF::compute: energy accuracy = 4.2055708e-09
|
|---|
| 526 |
|
|---|
| 527 | integral intermediate storage = 138316 bytes
|
|---|
| 528 | integral cache = 31850436 bytes
|
|---|
| 529 | nuclear repulsion energy = 73.7003856140
|
|---|
| 530 |
|
|---|
| 531 | Using symmetric orthogonalization.
|
|---|
| 532 | n(SO): 37
|
|---|
| 533 | Maximum orthogonalization residual = 4.61693
|
|---|
| 534 | Minimum orthogonalization residual = 0.0262256
|
|---|
| 535 | 258361 integrals
|
|---|
| 536 | iter 1 energy = -132.1502953675 delta = 1.81680e-01
|
|---|
| 537 | 272643 integrals
|
|---|
| 538 | iter 2 energy = -132.1502936423 delta = 1.79716e-04
|
|---|
| 539 | 260741 integrals
|
|---|
| 540 | iter 3 energy = -132.1502940887 delta = 5.50303e-05
|
|---|
| 541 | 257333 integrals
|
|---|
| 542 | iter 4 energy = -132.1502941732 delta = 2.06264e-05
|
|---|
| 543 | 273833 integrals
|
|---|
| 544 | iter 5 energy = -132.1502941806 delta = 8.59221e-06
|
|---|
| 545 | 263394 integrals
|
|---|
| 546 | iter 6 energy = -132.1502941851 delta = 5.77570e-06
|
|---|
| 547 | 260712 integrals
|
|---|
| 548 | iter 7 energy = -132.1502941856 delta = 2.11012e-06
|
|---|
| 549 | 274165 integrals
|
|---|
| 550 | iter 8 energy = -132.1502941857 delta = 5.95779e-07
|
|---|
| 551 | 258637 integrals
|
|---|
| 552 | iter 9 energy = -132.1502941857 delta = 1.22003e-07
|
|---|
| 553 | 274857 integrals
|
|---|
| 554 | iter 10 energy = -132.1502941857 delta = 4.12339e-08
|
|---|
| 555 | 260940 integrals
|
|---|
| 556 | iter 11 energy = -132.1502941857 delta = 1.69903e-08
|
|---|
| 557 | 258070 integrals
|
|---|
| 558 | iter 12 energy = -132.1502941857 delta = 6.80480e-09
|
|---|
| 559 |
|
|---|
| 560 | HOMO is 12 A = -0.344037
|
|---|
| 561 | LUMO is 13 A = 0.160741
|
|---|
| 562 |
|
|---|
| 563 | total scf energy = -132.1502941857
|
|---|
| 564 |
|
|---|
| 565 | SCF::compute: gradient accuracy = 4.2055708e-07
|
|---|
| 566 |
|
|---|
| 567 | Total Gradient:
|
|---|
| 568 | 1 N -0.0001758231 -0.0000976987 -0.0000451602
|
|---|
| 569 | 2 H 0.0000446110 0.0000170006 0.0000191875
|
|---|
| 570 | 3 C 0.0001110672 -0.0000433908 -0.0000817522
|
|---|
| 571 | 4 C 0.0000829016 0.0000801172 -0.0000135671
|
|---|
| 572 | 5 H -0.0000629321 -0.0000474633 0.0000802782
|
|---|
| 573 | 6 H -0.0000245011 0.0000393573 0.0000155412
|
|---|
| 574 | 7 H 0.0000144010 0.0000467665 0.0000122732
|
|---|
| 575 | 8 H 0.0000102755 0.0000053113 0.0000131992
|
|---|
| 576 |
|
|---|
| 577 |
|
|---|
| 578 | following mode 0
|
|---|
| 579 | lambda_p = 1.1298e-08
|
|---|
| 580 | lambda_n = -2.7075e-07
|
|---|
| 581 |
|
|---|
| 582 | Max Gradient : 0.0001758231 0.0001000000 no
|
|---|
| 583 | Max Displacement : 0.0007241558 0.0001000000 no
|
|---|
| 584 | Gradient*Displace: 0.0000002595 0.0001000000 yes
|
|---|
| 585 |
|
|---|
| 586 | taking step of size 0.002016
|
|---|
| 587 |
|
|---|
| 588 | CLHF: changing atomic coordinates:
|
|---|
| 589 | Molecular formula: C2H5N
|
|---|
| 590 | molecule<Molecule>: (
|
|---|
| 591 | symmetry = c1
|
|---|
| 592 | unit = "angstrom"
|
|---|
| 593 | { n atoms geometry }={
|
|---|
| 594 | 1 N [ -0.3525734298 0.0361880121 -1.0643943443]
|
|---|
| 595 | 2 H [ 0.3244074563 0.0478214028 -1.8084054663]
|
|---|
| 596 | 3 C [ 0.1251861889 -0.6626389685 0.1106211100]
|
|---|
| 597 | 4 C [ -0.1169658648 1.1725202298 -0.0884624468]
|
|---|
| 598 | 5 H [ 0.6240190316 0.4448873060 0.7383628457]
|
|---|
| 599 | 6 H [ -0.6282579071 -1.1396940670 0.6988602963]
|
|---|
| 600 | 7 H [ 1.0746313611 -1.1590391454 0.0358617554]
|
|---|
| 601 | 8 H [ -1.0504468362 1.2599552303 0.4662604350]
|
|---|
| 602 | }
|
|---|
| 603 | )
|
|---|
| 604 | Atomic Masses:
|
|---|
| 605 | 14.00307 1.00783 12.00000 12.00000 1.00783
|
|---|
| 606 | 1.00783 1.00783 1.00783
|
|---|
| 607 |
|
|---|
| 608 | SCF::compute: energy accuracy = 1.0350596e-09
|
|---|
| 609 |
|
|---|
| 610 | integral intermediate storage = 138316 bytes
|
|---|
| 611 | integral cache = 31850436 bytes
|
|---|
| 612 | nuclear repulsion energy = 73.7022610193
|
|---|
| 613 |
|
|---|
| 614 | Using symmetric orthogonalization.
|
|---|
| 615 | n(SO): 37
|
|---|
| 616 | Maximum orthogonalization residual = 4.61694
|
|---|
| 617 | Minimum orthogonalization residual = 0.0262248
|
|---|
| 618 | 258361 integrals
|
|---|
| 619 | iter 1 energy = -132.1503003081 delta = 1.81645e-01
|
|---|
| 620 | 273315 integrals
|
|---|
| 621 | iter 2 energy = -132.1502943241 delta = 4.87850e-05
|
|---|
| 622 | 260600 integrals
|
|---|
| 623 | iter 3 energy = -132.1502943554 delta = 1.25667e-05
|
|---|
| 624 | 258544 integrals
|
|---|
| 625 | iter 4 energy = -132.1502943619 delta = 6.83796e-06
|
|---|
| 626 | 274035 integrals
|
|---|
| 627 | iter 5 energy = -132.1502943696 delta = 2.13657e-06
|
|---|
| 628 | 264717 integrals
|
|---|
| 629 | iter 6 energy = -132.1502943704 delta = 2.64261e-06
|
|---|
| 630 | 261594 integrals
|
|---|
| 631 | iter 7 energy = -132.1502943704 delta = 7.15470e-07
|
|---|
| 632 | 274679 integrals
|
|---|
| 633 | iter 8 energy = -132.1502943704 delta = 1.35856e-07
|
|---|
| 634 | 262428 integrals
|
|---|
| 635 | iter 9 energy = -132.1502943704 delta = 6.77874e-08
|
|---|
| 636 | 261400 integrals
|
|---|
| 637 | iter 10 energy = -132.1502943704 delta = 4.33561e-08
|
|---|
| 638 | 258067 integrals
|
|---|
| 639 | iter 11 energy = -132.1502943704 delta = 1.45243e-08
|
|---|
| 640 | 275335 integrals
|
|---|
| 641 | iter 12 energy = -132.1502943704 delta = 5.39321e-09
|
|---|
| 642 | 261710 integrals
|
|---|
| 643 | iter 13 energy = -132.1502943704 delta = 3.20114e-09
|
|---|
| 644 | 259993 integrals
|
|---|
| 645 | iter 14 energy = -132.1502943704 delta = 1.66279e-09
|
|---|
| 646 | 260568 integrals
|
|---|
| 647 | iter 15 energy = -132.1502943704 delta = 1.98298e-09
|
|---|
| 648 |
|
|---|
| 649 | HOMO is 12 A = -0.344039
|
|---|
| 650 | LUMO is 13 A = 0.160751
|
|---|
| 651 |
|
|---|
| 652 | total scf energy = -132.1502943704
|
|---|
| 653 |
|
|---|
| 654 | SCF::compute: gradient accuracy = 1.0350596e-07
|
|---|
| 655 |
|
|---|
| 656 | Total Gradient:
|
|---|
| 657 | 1 N -0.0000712626 -0.0000686600 -0.0000197497
|
|---|
| 658 | 2 H 0.0000180392 0.0000136775 0.0000151842
|
|---|
| 659 | 3 C 0.0000036874 -0.0000182600 -0.0000520868
|
|---|
| 660 | 4 C 0.0000427162 0.0000558361 -0.0000001229
|
|---|
| 661 | 5 H -0.0000053574 -0.0000279429 0.0000374245
|
|---|
| 662 | 6 H -0.0000016023 0.0000139285 0.0000070970
|
|---|
| 663 | 7 H 0.0000151469 0.0000308027 0.0000109552
|
|---|
| 664 | 8 H -0.0000013674 0.0000006180 0.0000012984
|
|---|
| 665 |
|
|---|
| 666 |
|
|---|
| 667 | following mode 0
|
|---|
| 668 | lambda_p = 4.3761e-10
|
|---|
| 669 | lambda_n = -1.0883e-07
|
|---|
| 670 |
|
|---|
| 671 | Max Gradient : 0.0000712626 0.0001000000 yes
|
|---|
| 672 | Max Displacement : 0.0005251720 0.0001000000 no
|
|---|
| 673 | Gradient*Displace: 0.0000001084 0.0001000000 yes
|
|---|
| 674 |
|
|---|
| 675 | taking step of size 0.001617
|
|---|
| 676 |
|
|---|
| 677 | CLHF: changing atomic coordinates:
|
|---|
| 678 | Molecular formula: C2H5N
|
|---|
| 679 | molecule<Molecule>: (
|
|---|
| 680 | symmetry = c1
|
|---|
| 681 | unit = "angstrom"
|
|---|
| 682 | { n atoms geometry }={
|
|---|
| 683 | 1 N [ -0.3524103772 0.0363133407 -1.0643621118]
|
|---|
| 684 | 2 H [ 0.3245055966 0.0478683862 -1.8084297320]
|
|---|
| 685 | 3 C [ 0.1252219288 -0.6625309096 0.1107530994]
|
|---|
| 686 | 4 C [ -0.1171562136 1.1725200967 -0.0884713919]
|
|---|
| 687 | 5 H [ 0.6242827712 0.4449929689 0.7381464692]
|
|---|
| 688 | 6 H [ -0.6282926213 -1.1395821406 0.6989094433]
|
|---|
| 689 | 7 H [ 1.0744598813 -1.1593170545 0.0358444260]
|
|---|
| 690 | 8 H [ -1.0506109659 1.2597353121 0.4663139830]
|
|---|
| 691 | }
|
|---|
| 692 | )
|
|---|
| 693 | Atomic Masses:
|
|---|
| 694 | 14.00307 1.00783 12.00000 12.00000 1.00783
|
|---|
| 695 | 1.00783 1.00783 1.00783
|
|---|
| 696 |
|
|---|
| 697 | SCF::compute: energy accuracy = 5.2323401e-10
|
|---|
| 698 |
|
|---|
| 699 | integral intermediate storage = 138316 bytes
|
|---|
| 700 | integral cache = 31850436 bytes
|
|---|
| 701 | nuclear repulsion energy = 73.7038927458
|
|---|
| 702 |
|
|---|
| 703 | Using symmetric orthogonalization.
|
|---|
| 704 | n(SO): 37
|
|---|
| 705 | Maximum orthogonalization residual = 4.61697
|
|---|
| 706 | Minimum orthogonalization residual = 0.026222
|
|---|
| 707 | 258361 integrals
|
|---|
| 708 | iter 1 energy = -132.1503004554 delta = 1.81644e-01
|
|---|
| 709 | 273315 integrals
|
|---|
| 710 | iter 2 energy = -132.1502943973 delta = 4.73156e-05
|
|---|
| 711 | 260412 integrals
|
|---|
| 712 | iter 3 energy = -132.1502944197 delta = 1.08335e-05
|
|---|
| 713 | 257798 integrals
|
|---|
| 714 | iter 4 energy = -132.1502944249 delta = 6.03458e-06
|
|---|
| 715 | 274035 integrals
|
|---|
| 716 | iter 5 energy = -132.1502944290 delta = 1.88538e-06
|
|---|
| 717 | 263448 integrals
|
|---|
| 718 | iter 6 energy = -132.1502944293 delta = 1.44893e-06
|
|---|
| 719 | 261037 integrals
|
|---|
| 720 | iter 7 energy = -132.1502944293 delta = 5.68205e-07
|
|---|
| 721 | 257497 integrals
|
|---|
| 722 | iter 8 energy = -132.1502944292 delta = 1.92811e-07
|
|---|
| 723 | 274679 integrals
|
|---|
| 724 | iter 9 energy = -132.1502944294 delta = 9.08368e-08
|
|---|
| 725 | 260681 integrals
|
|---|
| 726 | iter 10 energy = -132.1502944294 delta = 3.05451e-08
|
|---|
| 727 | 258632 integrals
|
|---|
| 728 | iter 11 energy = -132.1502944294 delta = 1.74374e-08
|
|---|
| 729 | 275335 integrals
|
|---|
| 730 | iter 12 energy = -132.1502944294 delta = 5.45810e-09
|
|---|
| 731 | 262221 integrals
|
|---|
| 732 | iter 13 energy = -132.1502944294 delta = 4.05130e-09
|
|---|
| 733 | 261036 integrals
|
|---|
| 734 | iter 14 energy = -132.1502944294 delta = 2.37693e-09
|
|---|
| 735 | 260845 integrals
|
|---|
| 736 | iter 15 energy = -132.1502944294 delta = 2.48256e-09
|
|---|
| 737 | 258589 integrals
|
|---|
| 738 | iter 16 energy = -132.1502944294 delta = 9.99133e-10
|
|---|
| 739 | 256181 integrals
|
|---|
| 740 | iter 17 energy = -132.1502944294 delta = 6.78201e-10
|
|---|
| 741 |
|
|---|
| 742 | HOMO is 12 A = -0.344033
|
|---|
| 743 | LUMO is 13 A = 0.160756
|
|---|
| 744 |
|
|---|
| 745 | total scf energy = -132.1502944294
|
|---|
| 746 |
|
|---|
| 747 | SCF::compute: gradient accuracy = 5.2323401e-08
|
|---|
| 748 |
|
|---|
| 749 | Total Gradient:
|
|---|
| 750 | 1 N -0.0000053959 -0.0000268600 -0.0000006950
|
|---|
| 751 | 2 H 0.0000073309 0.0000030772 -0.0000007145
|
|---|
| 752 | 3 C -0.0000191599 0.0000062001 -0.0000146718
|
|---|
| 753 | 4 C 0.0000013567 0.0000304664 0.0000073441
|
|---|
| 754 | 5 H 0.0000125255 -0.0000130548 0.0000037113
|
|---|
| 755 | 6 H 0.0000038852 -0.0000007041 0.0000049636
|
|---|
| 756 | 7 H 0.0000030278 0.0000040165 0.0000019761
|
|---|
| 757 | 8 H -0.0000035703 -0.0000031412 -0.0000019137
|
|---|
| 758 |
|
|---|
| 759 |
|
|---|
| 760 | following mode 0
|
|---|
| 761 | lambda_p = 1.6404e-10
|
|---|
| 762 | lambda_n = 1.4137e-09
|
|---|
| 763 |
|
|---|
| 764 | Max Gradient : 0.0000304664 0.0001000000 yes
|
|---|
| 765 | Max Displacement : 0.0000706812 0.0001000000 yes
|
|---|
| 766 | Gradient*Displace: 0.0000000047 0.0001000000 yes
|
|---|
| 767 |
|
|---|
| 768 | All convergence criteria have been met.
|
|---|
| 769 | The optimization has converged.
|
|---|
| 770 |
|
|---|
| 771 | Value of the MolecularEnergy: -132.1502944294
|
|---|
| 772 |
|
|---|
| 773 | Function Parameters:
|
|---|
| 774 | value_accuracy = 4.233577e-10 (5.232340e-10) (computed)
|
|---|
| 775 | gradient_accuracy = 4.233577e-08 (5.232340e-08) (computed)
|
|---|
| 776 | hessian_accuracy = 0.000000e+00 (1.000000e-04)
|
|---|
| 777 |
|
|---|
| 778 | Molecular Coordinates:
|
|---|
| 779 | IntMolecularCoor Parameters:
|
|---|
| 780 | update_bmat = no
|
|---|
| 781 | scale_bonds = 1
|
|---|
| 782 | scale_bends = 1
|
|---|
| 783 | scale_tors = 1
|
|---|
| 784 | scale_outs = 1
|
|---|
| 785 | symmetry_tolerance = 1.000000e-05
|
|---|
| 786 | simple_tolerance = 1.000000e-03
|
|---|
| 787 | coordinate_tolerance = 1.000000e-07
|
|---|
| 788 | have_fixed_values = 0
|
|---|
| 789 | max_update_steps = 100
|
|---|
| 790 | max_update_disp = 0.500000
|
|---|
| 791 | have_fixed_values = 0
|
|---|
| 792 |
|
|---|
| 793 | Molecular formula: C2H5N
|
|---|
| 794 | molecule<Molecule>: (
|
|---|
| 795 | symmetry = c1
|
|---|
| 796 | unit = "angstrom"
|
|---|
| 797 | { n atoms geometry }={
|
|---|
| 798 | 1 N [ -0.3524103772 0.0363133407 -1.0643621118]
|
|---|
| 799 | 2 H [ 0.3245055966 0.0478683862 -1.8084297320]
|
|---|
| 800 | 3 C [ 0.1252219288 -0.6625309096 0.1107530994]
|
|---|
| 801 | 4 C [ -0.1171562136 1.1725200967 -0.0884713919]
|
|---|
| 802 | 5 H [ 0.6242827712 0.4449929689 0.7381464692]
|
|---|
| 803 | 6 H [ -0.6282926213 -1.1395821406 0.6989094433]
|
|---|
| 804 | 7 H [ 1.0744598813 -1.1593170545 0.0358444260]
|
|---|
| 805 | 8 H [ -1.0506109659 1.2597353121 0.4663139830]
|
|---|
| 806 | }
|
|---|
| 807 | )
|
|---|
| 808 | Atomic Masses:
|
|---|
| 809 | 14.00307 1.00783 12.00000 12.00000 1.00783
|
|---|
| 810 | 1.00783 1.00783 1.00783
|
|---|
| 811 |
|
|---|
| 812 | Bonds:
|
|---|
| 813 | STRE s1 1.00597 1 2 N-H
|
|---|
| 814 | STRE s2 1.44824 1 3 N-C
|
|---|
| 815 | STRE s3 1.51614 1 4 N-C
|
|---|
| 816 | STRE s4 1.36722 3 5 C-H
|
|---|
| 817 | STRE s5 1.32753 4 5 C-H
|
|---|
| 818 | STRE s6 1.06831 3 6 C-H
|
|---|
| 819 | STRE s7 1.07399 3 7 C-H
|
|---|
| 820 | STRE s8 1.08937 4 8 C-H
|
|---|
| 821 | Bends:
|
|---|
| 822 | BEND b1 112.56782 2 1 3 H-N-C
|
|---|
| 823 | BEND b2 111.28883 2 1 4 H-N-C
|
|---|
| 824 | BEND b3 77.77053 3 1 4 C-N-C
|
|---|
| 825 | BEND b4 87.38264 3 5 4 C-H-C
|
|---|
| 826 | BEND b5 95.84485 1 3 5 N-C-H
|
|---|
| 827 | BEND b6 94.40231 1 4 5 N-C-H
|
|---|
| 828 | BEND b7 115.44079 1 3 6 N-C-H
|
|---|
| 829 | BEND b8 111.50301 5 3 6 H-C-H
|
|---|
| 830 | BEND b9 117.26482 1 3 7 N-C-H
|
|---|
| 831 | BEND b10 94.82353 5 3 7 H-C-H
|
|---|
| 832 | BEND b11 117.08074 6 3 7 H-C-H
|
|---|
| 833 | BEND b12 104.76418 1 4 8 N-C-H
|
|---|
| 834 | BEND b13 101.84937 5 4 8 H-C-H
|
|---|
| 835 | Torsions:
|
|---|
| 836 | TORS t1 -15.36030 4 1 3 5 C-N-C-H
|
|---|
| 837 | TORS t2 101.81598 4 1 3 6 C-N-C-H
|
|---|
| 838 | TORS t3 -113.86249 4 1 3 7 C-N-C-H
|
|---|
| 839 | TORS t4 15.79483 3 1 4 5 C-N-C-H
|
|---|
| 840 | TORS t5 -87.69474 3 1 4 8 C-N-C-H
|
|---|
| 841 | TORS t6 17.21549 1 3 5 4 N-C-H-C
|
|---|
| 842 | TORS t7 -103.07981 6 3 5 4 H-C-H-C
|
|---|
| 843 | TORS t8 135.29997 7 3 5 4 H-C-H-C
|
|---|
| 844 | TORS t9 -16.38410 1 4 5 3 N-C-H-C
|
|---|
| 845 | TORS t10 89.71579 8 4 5 3 H-C-H-C
|
|---|
| 846 | Out of Plane:
|
|---|
| 847 | OUT o1 -61.31379 2 1 3 4 H-N-C-C
|
|---|
| 848 | OUT o2 70.10304 8 4 1 5 H-C-N-H
|
|---|
| 849 | Followed:
|
|---|
| 850 | SUM 0.0749677348
|
|---|
| 851 | 1.0000000000 STRE 1.36719 3 5 C-H
|
|---|
| 852 | -1.0000000000 STRE 1.32752 4 5 C-H
|
|---|
| 853 |
|
|---|
| 854 | SymmMolecularCoor Parameters:
|
|---|
| 855 | change_coordinates = no
|
|---|
| 856 | transform_hessian = yes
|
|---|
| 857 | max_kappa2 = 10.000000
|
|---|
| 858 |
|
|---|
| 859 | GaussianBasisSet:
|
|---|
| 860 | nbasis = 37
|
|---|
| 861 | nshell = 19
|
|---|
| 862 | nprim = 33
|
|---|
| 863 | name = "3-21G"
|
|---|
| 864 | Natural Population Analysis:
|
|---|
| 865 | n atom charge ne(S) ne(P)
|
|---|
| 866 | 1 N -0.745979 3.453100 4.292878
|
|---|
| 867 | 2 H 0.394628 0.605372
|
|---|
| 868 | 3 C -0.325843 3.092532 3.233311
|
|---|
| 869 | 4 C -0.250599 3.447081 2.803518
|
|---|
| 870 | 5 H 0.242644 0.757356
|
|---|
| 871 | 6 H 0.252600 0.747400
|
|---|
| 872 | 7 H 0.253609 0.746391
|
|---|
| 873 | 8 H 0.178940 0.821060
|
|---|
| 874 |
|
|---|
| 875 | SCF Parameters:
|
|---|
| 876 | maxiter = 40
|
|---|
| 877 | density_reset_frequency = 10
|
|---|
| 878 | level_shift = 0.000000
|
|---|
| 879 |
|
|---|
| 880 | CLSCF Parameters:
|
|---|
| 881 | charge = 0
|
|---|
| 882 | ndocc = 12
|
|---|
| 883 | docc = [ 12 ]
|
|---|
| 884 |
|
|---|
| 885 | The following keywords in "optts_az3scf321gc1opt.in" were ignored:
|
|---|
| 886 | mpqc:mole:guess_wavefunction:multiplicity
|
|---|
| 887 | mpqc:mole:multiplicity
|
|---|
| 888 |
|
|---|
| 889 | CPU Wall
|
|---|
| 890 | mpqc: 12.63 13.83
|
|---|
| 891 | NAO: 0.02 0.02
|
|---|
| 892 | calc: 12.43 13.63
|
|---|
| 893 | compute gradient: 5.91 6.80
|
|---|
| 894 | nuc rep: 0.00 0.00
|
|---|
| 895 | one electron gradient: 0.62 0.62
|
|---|
| 896 | overlap gradient: 0.12 0.13
|
|---|
| 897 | two electron gradient: 5.17 6.05
|
|---|
| 898 | contribution: 4.38 5.28
|
|---|
| 899 | start thread: 4.37 4.39
|
|---|
| 900 | stop thread: 0.00 0.87
|
|---|
| 901 | setup: 0.79 0.77
|
|---|
| 902 | vector: 6.24 6.55
|
|---|
| 903 | density: 0.08 0.08
|
|---|
| 904 | evals: 0.32 0.37
|
|---|
| 905 | extrap: 0.42 0.33
|
|---|
| 906 | fock: 4.70 5.05
|
|---|
| 907 | accum: 0.00 0.00
|
|---|
| 908 | ao_gmat: 4.57 4.91
|
|---|
| 909 | start thread: 4.55 4.61
|
|---|
| 910 | stop thread: 0.00 0.29
|
|---|
| 911 | init pmax: 0.00 0.01
|
|---|
| 912 | local data: 0.06 0.04
|
|---|
| 913 | setup: 0.01 0.01
|
|---|
| 914 | sum: 0.00 0.00
|
|---|
| 915 | symm: 0.04 0.06
|
|---|
| 916 | vector: 0.25 0.26
|
|---|
| 917 | density: 0.01 0.00
|
|---|
| 918 | evals: 0.00 0.01
|
|---|
| 919 | extrap: 0.00 0.01
|
|---|
| 920 | fock: 0.19 0.19
|
|---|
| 921 | accum: 0.00 0.00
|
|---|
| 922 | ao_gmat: 0.17 0.18
|
|---|
| 923 | start thread: 0.17 0.16
|
|---|
| 924 | stop thread: 0.00 0.01
|
|---|
| 925 | init pmax: 0.00 0.00
|
|---|
| 926 | local data: 0.00 0.00
|
|---|
| 927 | setup: 0.01 0.00
|
|---|
| 928 | sum: 0.00 0.00
|
|---|
| 929 | symm: 0.01 0.00
|
|---|
| 930 | input: 0.17 0.17
|
|---|
| 931 |
|
|---|
| 932 | End Time: Sat Apr 6 14:11:05 2002
|
|---|
| 933 |
|
|---|
