MPQC: Massively Parallel Quantum Chemistry Version 2.1.0-alpha-gcc3 Machine: i686-pc-linux-gnu User: cljanss@aros.ca.sandia.gov Start Time: Sat Apr 6 14:10:52 2002 Using ProcMessageGrp for message passing (number of nodes = 1). Using PthreadThreadGrp for threading (number of threads = 2). Using ProcMemoryGrp for distributed shared memory. Total number of processors = 2 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv. WARNING: two unbound groups of atoms consider using extra_bonds input adding bond between 3 and 5 adding bond between 4 and 5 IntCoorGen: generated 33 coordinates. Forming fixed optimization coordinates: Forming optimization coordinates: SymmMolecularCoor::form_variable_coordinates() expected 18 coordinates found 18 variable coordinates found 0 constant coordinates Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/3-21g.kv. Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv. CLSCF::init: total charge = 0 docc = [ 12 ] nbasis = 20 CLSCF::init: total charge = 0 docc = [ 12 ] nbasis = 37 performing a transition state search Molecular formula C2H5N MPQC options: matrixkit = filename = optts_az3scf321gc1opt restart_file = optts_az3scf321gc1opt.ckpt restart = no checkpoint = no savestate = no do_energy = yes do_gradient = no optimize = yes write_pdb = no print_mole = yes print_timings = yes SCF::compute: energy accuracy = 1.0000000e-06 integral intermediate storage = 138316 bytes integral cache = 31850436 bytes Projecting guess wavefunction into the present basis set SCF::compute: energy accuracy = 1.0000000e-06 integral intermediate storage = 137940 bytes integral cache = 31858700 bytes Starting from core Hamiltonian guess Using symmetric orthogonalization. n(SO): 20 Maximum orthogonalization residual = 2.55622 Minimum orthogonalization residual = 0.237142 nuclear repulsion energy = 73.5666609484 25930 integrals iter 1 energy = -130.5921792284 delta = 3.73133e-01 25725 integrals iter 2 energy = -131.1879088829 delta = 1.14141e-01 26270 integrals iter 3 energy = -131.2298461480 delta = 3.87578e-02 25879 integrals iter 4 energy = -131.2349399855 delta = 1.47928e-02 25561 integrals iter 5 energy = -131.2358469503 delta = 5.58097e-03 26293 integrals iter 6 energy = -131.2359543202 delta = 1.96721e-03 26044 integrals iter 7 energy = -131.2359771768 delta = 9.13435e-04 25815 integrals iter 8 energy = -131.2359811618 delta = 4.01917e-04 26392 integrals iter 9 energy = -131.2359810174 delta = 1.25958e-04 25475 integrals iter 10 energy = -131.2359810350 delta = 2.33643e-05 26669 integrals iter 11 energy = -131.2359810301 delta = 6.95338e-06 25905 integrals iter 12 energy = -131.2359810284 delta = 1.67164e-06 HOMO is 12 A = -0.275467 LUMO is 13 A = 0.299588 total scf energy = -131.2359810284 Projecting the guess density. The number of electrons in the guess density = 24 Using symmetric orthogonalization. n(SO): 37 Maximum orthogonalization residual = 4.61154 Minimum orthogonalization residual = 0.0266187 The number of electrons in the projected density = 23.9471 nuclear repulsion energy = 73.5666609484 258137 integrals iter 1 energy = -131.9992068677 delta = 1.72473e-01 267089 integrals iter 2 energy = -132.1404627991 delta = 3.12866e-02 260203 integrals iter 3 energy = -132.1492774216 delta = 6.37906e-03 271186 integrals iter 4 energy = -132.1503243297 delta = 2.19273e-03 262624 integrals iter 5 energy = -132.1504668050 delta = 1.01593e-03 258283 integrals iter 6 energy = -132.1504773210 delta = 2.31061e-04 272553 integrals iter 7 energy = -132.1504793043 delta = 1.54297e-04 260048 integrals iter 8 energy = -132.1504795442 delta = 5.95415e-05 273680 integrals iter 9 energy = -132.1504795600 delta = 1.43854e-05 274029 integrals iter 10 energy = -132.1504795605 delta = 1.28895e-06 HOMO is 12 A = -0.344531 LUMO is 13 A = 0.158073 total scf energy = -132.1504795605 SCF::compute: gradient accuracy = 1.0000000e-04 Total Gradient: 1 N -0.0000053968 -0.0000022097 0.0000002411 2 H 0.0000014573 0.0000000877 0.0000005803 3 C -0.0017286874 -0.0039221870 -0.0022793195 4 C 0.0026329585 -0.0027176959 0.0030472804 5 H -0.0009009154 0.0066471631 -0.0007746185 6 H 0.0000022885 -0.0000017111 0.0000008678 7 H -0.0000013256 -0.0000026557 0.0000054652 8 H -0.0000003790 -0.0000007913 -0.0000004968 following mode 0 lambda_p = 0.00023277 lambda_n = -4.6606e-07 Max Gradient : 0.0066471631 0.0001000000 no Max Displacement : 0.0226317697 0.0001000000 no Gradient*Displace: 0.0002323193 0.0001000000 no taking step of size 0.048076 CLHF: changing atomic coordinates: Molecular formula: C2H5N molecule: ( symmetry = c1 unit = "angstrom" { n atoms geometry }={ 1 N [ -0.3537924378 0.0384913470 -1.0613245007] 2 H [ 0.3229868960 0.0455481849 -1.8058379247] 3 C [ 0.1305090945 -0.6635688640 0.1143689644] 4 C [ -0.1151201116 1.1830408999 -0.0955495514] 5 H [ 0.6105739740 0.4421326507 0.7459004673] 6 H [ -0.6229132116 -1.1441431472 0.7002991469] 7 H [ 1.0761024276 -1.1653406506 0.0276135178] 8 H [ -1.0483466310 1.2638395792 0.4632340656] } ) Atomic Masses: 14.00307 1.00783 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 SCF::compute: energy accuracy = 4.8563568e-08 integral intermediate storage = 138316 bytes integral cache = 31850436 bytes nuclear repulsion energy = 73.5645437779 Using symmetric orthogonalization. n(SO): 37 Maximum orthogonalization residual = 4.60981 Minimum orthogonalization residual = 0.0265982 257785 integrals iter 1 energy = -132.1500320216 delta = 1.81837e-01 271182 integrals iter 2 energy = -132.1502344828 delta = 1.12290e-03 259519 integrals iter 3 energy = -132.1502676433 delta = 4.45215e-04 257065 integrals iter 4 energy = -132.1502755498 delta = 1.93519e-04 254688 integrals iter 5 energy = -132.1502780533 delta = 1.32452e-04 272921 integrals iter 6 energy = -132.1502783797 delta = 7.18695e-05 255797 integrals iter 7 energy = -132.1502783916 delta = 8.44473e-06 273894 integrals iter 8 energy = -132.1502783930 delta = 4.09391e-06 262943 integrals iter 9 energy = -132.1502783935 delta = 3.03925e-06 260171 integrals iter 10 energy = -132.1502783936 delta = 9.43516e-07 274487 integrals iter 11 energy = -132.1502783937 delta = 2.40939e-07 262221 integrals iter 12 energy = -132.1502783937 delta = 1.25636e-07 HOMO is 12 A = -0.344585 LUMO is 13 A = 0.157068 total scf energy = -132.1502783937 SCF::compute: gradient accuracy = 4.8563568e-06 Total Gradient: 1 N -0.0005941181 0.0006936953 0.0000895093 2 H 0.0001446730 -0.0001068454 0.0001162734 3 C 0.0000901117 -0.0038718878 -0.0003315340 4 C 0.0025702958 -0.0003823835 0.0007966180 5 H -0.0021452675 0.0050111546 -0.0005297505 6 H -0.0000340435 -0.0002618301 -0.0001567202 7 H -0.0001616277 -0.0005686236 -0.0005003434 8 H 0.0001299763 -0.0005132794 0.0005159474 following mode 0 lambda_p = 0.00017711 lambda_n = -0.00012782 Max Gradient : 0.0050111546 0.0001000000 no Max Displacement : 0.0512698125 0.0001000000 no Gradient*Displace: 0.0000514079 0.0001000000 yes taking step of size 0.105254 CLHF: changing atomic coordinates: Molecular formula: C2H5N molecule: ( symmetry = c1 unit = "angstrom" { n atoms geometry }={ 1 N [ -0.3492794164 0.0363248732 -1.0685201722] 2 H [ 0.3348941091 0.0510865072 -1.8060741347] 3 C [ 0.1253957162 -0.6609119830 0.1095509384] 4 C [ -0.1219653064 1.1734676548 -0.0891578673] 5 H [ 0.6284314934 0.4546395784 0.7283548104] 6 H [ -0.6322591518 -1.1208178962 0.7062426024] 7 H [ 1.0671279079 -1.1704974953 0.0323520003] 8 H [ -1.0523453519 1.2367087609 0.4759560078] } ) Atomic Masses: 14.00307 1.00783 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 SCF::compute: energy accuracy = 3.5581822e-08 integral intermediate storage = 138316 bytes integral cache = 31850436 bytes nuclear repulsion energy = 73.7049768813 Using symmetric orthogonalization. n(SO): 37 Maximum orthogonalization residual = 4.62354 Minimum orthogonalization residual = 0.0260753 258052 integrals iter 1 energy = -132.1491003253 delta = 1.82446e-01 270720 integrals iter 2 energy = -132.1500625142 delta = 2.92422e-03 260632 integrals iter 3 energy = -132.1501782943 delta = 9.78562e-04 257416 integrals iter 4 energy = -132.1501993915 delta = 4.47219e-04 272658 integrals iter 5 energy = -132.1502025211 delta = 1.48619e-04 261683 integrals iter 6 energy = -132.1502034523 delta = 1.07789e-04 256391 integrals iter 7 energy = -132.1502035309 delta = 2.31439e-05 273732 integrals iter 8 energy = -132.1502035456 delta = 1.33964e-05 261103 integrals iter 9 energy = -132.1502035481 delta = 4.70334e-06 258750 integrals iter 10 energy = -132.1502035487 delta = 2.16508e-06 274165 integrals iter 11 energy = -132.1502035487 delta = 9.17974e-07 261204 integrals iter 12 energy = -132.1502035487 delta = 3.16313e-07 257404 integrals iter 13 energy = -132.1502035487 delta = 1.00893e-07 HOMO is 12 A = -0.345657 LUMO is 13 A = 0.159927 total scf energy = -132.1502035487 SCF::compute: gradient accuracy = 3.5581822e-06 Total Gradient: 1 N 0.0005481240 0.0001901795 -0.0009309950 2 H 0.0003063972 -0.0000002581 0.0002847671 3 C 0.0007119087 -0.0005278691 0.0011920378 4 C 0.0004849031 0.0019907078 -0.0010923192 5 H -0.0013022292 -0.0000096925 -0.0006633406 6 H -0.0001919035 0.0008123094 0.0006717837 7 H -0.0005097402 -0.0006575147 -0.0007185020 8 H -0.0000474601 -0.0017978624 0.0012565683 following mode 0 lambda_p = 7.6244e-06 lambda_n = -0.00014922 Max Gradient : 0.0019907078 0.0001000000 no Max Displacement : 0.0392093867 0.0001000000 no Gradient*Displace: 0.0001416220 0.0001000000 no taking step of size 0.054047 CLHF: changing atomic coordinates: Molecular formula: C2H5N molecule: ( symmetry = c1 unit = "angstrom" { n atoms geometry }={ 1 N [ -0.3525036947 0.0360027640 -1.0644958469] 2 H [ 0.3261315827 0.0487303885 -1.8072081404] 3 C [ 0.1272188462 -0.6636485024 0.1103813301] 4 C [ -0.1175519404 1.1738517575 -0.0885320440] 5 H [ 0.6224727896 0.4476233382 0.7384664593] 6 H [ -0.6277259128 -1.1356238715 0.7008189411] 7 H [ 1.0737451440 -1.1643933506 0.0327696348] 8 H [ -1.0517868147 1.2574574763 0.4665038509] } ) Atomic Masses: 14.00307 1.00783 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 SCF::compute: energy accuracy = 1.5945659e-08 integral intermediate storage = 138316 bytes integral cache = 31850436 bytes nuclear repulsion energy = 73.6649001028 Using symmetric orthogonalization. n(SO): 37 Maximum orthogonalization residual = 4.61515 Minimum orthogonalization residual = 0.0262602 258279 integrals iter 1 energy = -132.1500165642 delta = 1.81616e-01 271312 integrals iter 2 energy = -132.1502483725 delta = 1.19926e-03 260688 integrals iter 3 energy = -132.1502773611 delta = 4.60228e-04 256448 integrals iter 4 energy = -132.1502816044 delta = 1.76412e-04 273311 integrals iter 5 energy = -132.1502822020 delta = 6.02731e-05 262996 integrals iter 6 energy = -132.1502824605 delta = 4.73575e-05 261378 integrals iter 7 energy = -132.1502825025 delta = 2.38272e-05 273832 integrals iter 8 energy = -132.1502825076 delta = 5.71515e-06 261537 integrals iter 9 energy = -132.1502825082 delta = 2.98534e-06 256865 integrals iter 10 energy = -132.1502825084 delta = 6.03767e-07 274270 integrals iter 11 energy = -132.1502825084 delta = 2.77879e-07 259494 integrals iter 12 energy = -132.1502825084 delta = 6.78557e-08 257152 integrals iter 13 energy = -132.1502825084 delta = 3.95203e-08 275245 integrals iter 14 energy = -132.1502825084 delta = 1.67090e-08 HOMO is 12 A = -0.344312 LUMO is 13 A = 0.159684 total scf energy = -132.1502825084 SCF::compute: gradient accuracy = 1.5945659e-06 Total Gradient: 1 N -0.0005881569 0.0001451623 -0.0003153833 2 H 0.0001881022 0.0000245381 0.0001082923 3 C 0.0012271080 -0.0010758570 0.0002734157 4 C 0.0005625855 0.0004760949 0.0000040422 5 H -0.0007395665 0.0006052558 0.0000148695 6 H -0.0001137277 0.0003602320 0.0001098819 7 H -0.0003293607 -0.0003398947 -0.0003235371 8 H -0.0002069838 -0.0001955316 0.0001284188 following mode 0 lambda_p = 1.3893e-07 lambda_n = -1.3192e-05 Max Gradient : 0.0012271080 0.0001000000 no Max Displacement : 0.0068027764 0.0001000000 no Gradient*Displace: 0.0000130526 0.0001000000 yes taking step of size 0.010947 CLHF: changing atomic coordinates: Molecular formula: C2H5N molecule: ( symmetry = c1 unit = "angstrom" { n atoms geometry }={ 1 N [ -0.3528553526 0.0358142336 -1.0644234067] 2 H [ 0.3248961012 0.0478982532 -1.8078474835] 3 C [ 0.1260391204 -0.6632637449 0.1101089999] 4 C [ -0.1167568800 1.1726568840 -0.0881031765] 5 H [ 0.6227928204 0.4464476775 0.7388097004] 6 H [ -0.6281195164 -1.1381183927 0.6993008161] 7 H [ 1.0746210066 -1.1607934761 0.0345391213] 8 H [ -1.0506172995 1.2593585654 0.4663196142] } ) Atomic Masses: 14.00307 1.00783 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 SCF::compute: energy accuracy = 6.0149709e-09 integral intermediate storage = 138316 bytes integral cache = 31850436 bytes nuclear repulsion energy = 73.6905622854 Using symmetric orthogonalization. n(SO): 37 Maximum orthogonalization residual = 4.61646 Minimum orthogonalization residual = 0.0262245 258361 integrals iter 1 energy = -132.1502854076 delta = 1.81761e-01 272291 integrals iter 2 energy = -132.1502903940 delta = 3.47993e-04 260219 integrals iter 3 energy = -132.1502915846 delta = 1.03522e-04 255369 integrals iter 4 energy = -132.1502917821 delta = 3.80821e-05 273714 integrals iter 5 energy = -132.1502918102 delta = 1.58490e-05 262433 integrals iter 6 energy = -132.1502918188 delta = 7.47965e-06 260004 integrals iter 7 energy = -132.1502918209 delta = 3.22406e-06 258551 integrals iter 8 energy = -132.1502918214 delta = 2.12111e-06 274165 integrals iter 9 energy = -132.1502918208 delta = 7.23067e-07 261724 integrals iter 10 energy = -132.1502918208 delta = 3.97033e-07 255602 integrals iter 11 energy = -132.1502918208 delta = 8.12667e-08 275245 integrals iter 12 energy = -132.1502918208 delta = 1.32973e-08 HOMO is 12 A = -0.344115 LUMO is 13 A = 0.160356 total scf energy = -132.1502918208 SCF::compute: gradient accuracy = 6.0149709e-07 Total Gradient: 1 N -0.0004885218 -0.0000093025 -0.0000809687 2 H 0.0001333025 -0.0000085131 0.0000875152 3 C 0.0008202328 -0.0003201174 0.0000209630 4 C 0.0002564483 0.0002743110 -0.0000685529 5 H -0.0004296047 0.0000610430 0.0001136314 6 H -0.0001140631 0.0001879928 0.0000460050 7 H -0.0001351425 -0.0001205118 -0.0001454429 8 H -0.0000426515 -0.0000649020 0.0000268500 following mode 0 lambda_p = 4.2049e-07 lambda_n = -4.8219e-06 Max Gradient : 0.0008202328 0.0001000000 no Max Displacement : 0.0036797130 0.0001000000 no Gradient*Displace: 0.0000044000 0.0001000000 yes taking step of size 0.008618 CLHF: changing atomic coordinates: Molecular formula: C2H5N molecule: ( symmetry = c1 unit = "angstrom" { n atoms geometry }={ 1 N [ -0.3527542484 0.0360349740 -1.0644578229] 2 H [ 0.3243279561 0.0477583538 -1.8084120033] 3 C [ 0.1252220066 -0.6627708949 0.1104501667] 4 C [ -0.1167657160 1.1724641337 -0.0884135845] 5 H [ 0.6236358249 0.4449046441 0.7386110395] 6 H [ -0.6282430750 -1.1396809905 0.6988038410] 7 H [ 1.0748233901 -1.1588462557 0.0358463472] 8 H [ -1.0502461382 1.2601360355 0.4662762015] } ) Atomic Masses: 14.00307 1.00783 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 SCF::compute: energy accuracy = 4.2055708e-09 integral intermediate storage = 138316 bytes integral cache = 31850436 bytes nuclear repulsion energy = 73.7003856140 Using symmetric orthogonalization. n(SO): 37 Maximum orthogonalization residual = 4.61693 Minimum orthogonalization residual = 0.0262256 258361 integrals iter 1 energy = -132.1502953675 delta = 1.81680e-01 272643 integrals iter 2 energy = -132.1502936423 delta = 1.79716e-04 260741 integrals iter 3 energy = -132.1502940887 delta = 5.50303e-05 257333 integrals iter 4 energy = -132.1502941732 delta = 2.06264e-05 273833 integrals iter 5 energy = -132.1502941806 delta = 8.59221e-06 263394 integrals iter 6 energy = -132.1502941851 delta = 5.77570e-06 260712 integrals iter 7 energy = -132.1502941856 delta = 2.11012e-06 274165 integrals iter 8 energy = -132.1502941857 delta = 5.95779e-07 258637 integrals iter 9 energy = -132.1502941857 delta = 1.22003e-07 274857 integrals iter 10 energy = -132.1502941857 delta = 4.12339e-08 260940 integrals iter 11 energy = -132.1502941857 delta = 1.69903e-08 258070 integrals iter 12 energy = -132.1502941857 delta = 6.80480e-09 HOMO is 12 A = -0.344037 LUMO is 13 A = 0.160741 total scf energy = -132.1502941857 SCF::compute: gradient accuracy = 4.2055708e-07 Total Gradient: 1 N -0.0001758231 -0.0000976987 -0.0000451602 2 H 0.0000446110 0.0000170006 0.0000191875 3 C 0.0001110672 -0.0000433908 -0.0000817522 4 C 0.0000829016 0.0000801172 -0.0000135671 5 H -0.0000629321 -0.0000474633 0.0000802782 6 H -0.0000245011 0.0000393573 0.0000155412 7 H 0.0000144010 0.0000467665 0.0000122732 8 H 0.0000102755 0.0000053113 0.0000131992 following mode 0 lambda_p = 1.1298e-08 lambda_n = -2.7075e-07 Max Gradient : 0.0001758231 0.0001000000 no Max Displacement : 0.0007241558 0.0001000000 no Gradient*Displace: 0.0000002595 0.0001000000 yes taking step of size 0.002016 CLHF: changing atomic coordinates: Molecular formula: C2H5N molecule: ( symmetry = c1 unit = "angstrom" { n atoms geometry }={ 1 N [ -0.3525734298 0.0361880121 -1.0643943443] 2 H [ 0.3244074563 0.0478214028 -1.8084054663] 3 C [ 0.1251861889 -0.6626389685 0.1106211100] 4 C [ -0.1169658648 1.1725202298 -0.0884624468] 5 H [ 0.6240190316 0.4448873060 0.7383628457] 6 H [ -0.6282579071 -1.1396940670 0.6988602963] 7 H [ 1.0746313611 -1.1590391454 0.0358617554] 8 H [ -1.0504468362 1.2599552303 0.4662604350] } ) Atomic Masses: 14.00307 1.00783 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 SCF::compute: energy accuracy = 1.0350596e-09 integral intermediate storage = 138316 bytes integral cache = 31850436 bytes nuclear repulsion energy = 73.7022610193 Using symmetric orthogonalization. n(SO): 37 Maximum orthogonalization residual = 4.61694 Minimum orthogonalization residual = 0.0262248 258361 integrals iter 1 energy = -132.1503003081 delta = 1.81645e-01 273315 integrals iter 2 energy = -132.1502943241 delta = 4.87850e-05 260600 integrals iter 3 energy = -132.1502943554 delta = 1.25667e-05 258544 integrals iter 4 energy = -132.1502943619 delta = 6.83796e-06 274035 integrals iter 5 energy = -132.1502943696 delta = 2.13657e-06 264717 integrals iter 6 energy = -132.1502943704 delta = 2.64261e-06 261594 integrals iter 7 energy = -132.1502943704 delta = 7.15470e-07 274679 integrals iter 8 energy = -132.1502943704 delta = 1.35856e-07 262428 integrals iter 9 energy = -132.1502943704 delta = 6.77874e-08 261400 integrals iter 10 energy = -132.1502943704 delta = 4.33561e-08 258067 integrals iter 11 energy = -132.1502943704 delta = 1.45243e-08 275335 integrals iter 12 energy = -132.1502943704 delta = 5.39321e-09 261710 integrals iter 13 energy = -132.1502943704 delta = 3.20114e-09 259993 integrals iter 14 energy = -132.1502943704 delta = 1.66279e-09 260568 integrals iter 15 energy = -132.1502943704 delta = 1.98298e-09 HOMO is 12 A = -0.344039 LUMO is 13 A = 0.160751 total scf energy = -132.1502943704 SCF::compute: gradient accuracy = 1.0350596e-07 Total Gradient: 1 N -0.0000712626 -0.0000686600 -0.0000197497 2 H 0.0000180392 0.0000136775 0.0000151842 3 C 0.0000036874 -0.0000182600 -0.0000520868 4 C 0.0000427162 0.0000558361 -0.0000001229 5 H -0.0000053574 -0.0000279429 0.0000374245 6 H -0.0000016023 0.0000139285 0.0000070970 7 H 0.0000151469 0.0000308027 0.0000109552 8 H -0.0000013674 0.0000006180 0.0000012984 following mode 0 lambda_p = 4.3761e-10 lambda_n = -1.0883e-07 Max Gradient : 0.0000712626 0.0001000000 yes Max Displacement : 0.0005251720 0.0001000000 no Gradient*Displace: 0.0000001084 0.0001000000 yes taking step of size 0.001617 CLHF: changing atomic coordinates: Molecular formula: C2H5N molecule: ( symmetry = c1 unit = "angstrom" { n atoms geometry }={ 1 N [ -0.3524103772 0.0363133407 -1.0643621118] 2 H [ 0.3245055966 0.0478683862 -1.8084297320] 3 C [ 0.1252219288 -0.6625309096 0.1107530994] 4 C [ -0.1171562136 1.1725200967 -0.0884713919] 5 H [ 0.6242827712 0.4449929689 0.7381464692] 6 H [ -0.6282926213 -1.1395821406 0.6989094433] 7 H [ 1.0744598813 -1.1593170545 0.0358444260] 8 H [ -1.0506109659 1.2597353121 0.4663139830] } ) Atomic Masses: 14.00307 1.00783 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 SCF::compute: energy accuracy = 5.2323401e-10 integral intermediate storage = 138316 bytes integral cache = 31850436 bytes nuclear repulsion energy = 73.7038927458 Using symmetric orthogonalization. n(SO): 37 Maximum orthogonalization residual = 4.61697 Minimum orthogonalization residual = 0.026222 258361 integrals iter 1 energy = -132.1503004554 delta = 1.81644e-01 273315 integrals iter 2 energy = -132.1502943973 delta = 4.73156e-05 260412 integrals iter 3 energy = -132.1502944197 delta = 1.08335e-05 257798 integrals iter 4 energy = -132.1502944249 delta = 6.03458e-06 274035 integrals iter 5 energy = -132.1502944290 delta = 1.88538e-06 263448 integrals iter 6 energy = -132.1502944293 delta = 1.44893e-06 261037 integrals iter 7 energy = -132.1502944293 delta = 5.68205e-07 257497 integrals iter 8 energy = -132.1502944292 delta = 1.92811e-07 274679 integrals iter 9 energy = -132.1502944294 delta = 9.08368e-08 260681 integrals iter 10 energy = -132.1502944294 delta = 3.05451e-08 258632 integrals iter 11 energy = -132.1502944294 delta = 1.74374e-08 275335 integrals iter 12 energy = -132.1502944294 delta = 5.45810e-09 262221 integrals iter 13 energy = -132.1502944294 delta = 4.05130e-09 261036 integrals iter 14 energy = -132.1502944294 delta = 2.37693e-09 260845 integrals iter 15 energy = -132.1502944294 delta = 2.48256e-09 258589 integrals iter 16 energy = -132.1502944294 delta = 9.99133e-10 256181 integrals iter 17 energy = -132.1502944294 delta = 6.78201e-10 HOMO is 12 A = -0.344033 LUMO is 13 A = 0.160756 total scf energy = -132.1502944294 SCF::compute: gradient accuracy = 5.2323401e-08 Total Gradient: 1 N -0.0000053959 -0.0000268600 -0.0000006950 2 H 0.0000073309 0.0000030772 -0.0000007145 3 C -0.0000191599 0.0000062001 -0.0000146718 4 C 0.0000013567 0.0000304664 0.0000073441 5 H 0.0000125255 -0.0000130548 0.0000037113 6 H 0.0000038852 -0.0000007041 0.0000049636 7 H 0.0000030278 0.0000040165 0.0000019761 8 H -0.0000035703 -0.0000031412 -0.0000019137 following mode 0 lambda_p = 1.6404e-10 lambda_n = 1.4137e-09 Max Gradient : 0.0000304664 0.0001000000 yes Max Displacement : 0.0000706812 0.0001000000 yes Gradient*Displace: 0.0000000047 0.0001000000 yes All convergence criteria have been met. The optimization has converged. Value of the MolecularEnergy: -132.1502944294 Function Parameters: value_accuracy = 4.233577e-10 (5.232340e-10) (computed) gradient_accuracy = 4.233577e-08 (5.232340e-08) (computed) hessian_accuracy = 0.000000e+00 (1.000000e-04) Molecular Coordinates: IntMolecularCoor Parameters: update_bmat = no scale_bonds = 1 scale_bends = 1 scale_tors = 1 scale_outs = 1 symmetry_tolerance = 1.000000e-05 simple_tolerance = 1.000000e-03 coordinate_tolerance = 1.000000e-07 have_fixed_values = 0 max_update_steps = 100 max_update_disp = 0.500000 have_fixed_values = 0 Molecular formula: C2H5N molecule: ( symmetry = c1 unit = "angstrom" { n atoms geometry }={ 1 N [ -0.3524103772 0.0363133407 -1.0643621118] 2 H [ 0.3245055966 0.0478683862 -1.8084297320] 3 C [ 0.1252219288 -0.6625309096 0.1107530994] 4 C [ -0.1171562136 1.1725200967 -0.0884713919] 5 H [ 0.6242827712 0.4449929689 0.7381464692] 6 H [ -0.6282926213 -1.1395821406 0.6989094433] 7 H [ 1.0744598813 -1.1593170545 0.0358444260] 8 H [ -1.0506109659 1.2597353121 0.4663139830] } ) Atomic Masses: 14.00307 1.00783 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 Bonds: STRE s1 1.00597 1 2 N-H STRE s2 1.44824 1 3 N-C STRE s3 1.51614 1 4 N-C STRE s4 1.36722 3 5 C-H STRE s5 1.32753 4 5 C-H STRE s6 1.06831 3 6 C-H STRE s7 1.07399 3 7 C-H STRE s8 1.08937 4 8 C-H Bends: BEND b1 112.56782 2 1 3 H-N-C BEND b2 111.28883 2 1 4 H-N-C BEND b3 77.77053 3 1 4 C-N-C BEND b4 87.38264 3 5 4 C-H-C BEND b5 95.84485 1 3 5 N-C-H BEND b6 94.40231 1 4 5 N-C-H BEND b7 115.44079 1 3 6 N-C-H BEND b8 111.50301 5 3 6 H-C-H BEND b9 117.26482 1 3 7 N-C-H BEND b10 94.82353 5 3 7 H-C-H BEND b11 117.08074 6 3 7 H-C-H BEND b12 104.76418 1 4 8 N-C-H BEND b13 101.84937 5 4 8 H-C-H Torsions: TORS t1 -15.36030 4 1 3 5 C-N-C-H TORS t2 101.81598 4 1 3 6 C-N-C-H TORS t3 -113.86249 4 1 3 7 C-N-C-H TORS t4 15.79483 3 1 4 5 C-N-C-H TORS t5 -87.69474 3 1 4 8 C-N-C-H TORS t6 17.21549 1 3 5 4 N-C-H-C TORS t7 -103.07981 6 3 5 4 H-C-H-C TORS t8 135.29997 7 3 5 4 H-C-H-C TORS t9 -16.38410 1 4 5 3 N-C-H-C TORS t10 89.71579 8 4 5 3 H-C-H-C Out of Plane: OUT o1 -61.31379 2 1 3 4 H-N-C-C OUT o2 70.10304 8 4 1 5 H-C-N-H Followed: SUM 0.0749677348 1.0000000000 STRE 1.36719 3 5 C-H -1.0000000000 STRE 1.32752 4 5 C-H SymmMolecularCoor Parameters: change_coordinates = no transform_hessian = yes max_kappa2 = 10.000000 GaussianBasisSet: nbasis = 37 nshell = 19 nprim = 33 name = "3-21G" Natural Population Analysis: n atom charge ne(S) ne(P) 1 N -0.745979 3.453100 4.292878 2 H 0.394628 0.605372 3 C -0.325843 3.092532 3.233311 4 C -0.250599 3.447081 2.803518 5 H 0.242644 0.757356 6 H 0.252600 0.747400 7 H 0.253609 0.746391 8 H 0.178940 0.821060 SCF Parameters: maxiter = 40 density_reset_frequency = 10 level_shift = 0.000000 CLSCF Parameters: charge = 0 ndocc = 12 docc = [ 12 ] The following keywords in "optts_az3scf321gc1opt.in" were ignored: mpqc:mole:guess_wavefunction:multiplicity mpqc:mole:multiplicity CPU Wall mpqc: 12.63 13.83 NAO: 0.02 0.02 calc: 12.43 13.63 compute gradient: 5.91 6.80 nuc rep: 0.00 0.00 one electron gradient: 0.62 0.62 overlap gradient: 0.12 0.13 two electron gradient: 5.17 6.05 contribution: 4.38 5.28 start thread: 4.37 4.39 stop thread: 0.00 0.87 setup: 0.79 0.77 vector: 6.24 6.55 density: 0.08 0.08 evals: 0.32 0.37 extrap: 0.42 0.33 fock: 4.70 5.05 accum: 0.00 0.00 ao_gmat: 4.57 4.91 start thread: 4.55 4.61 stop thread: 0.00 0.29 init pmax: 0.00 0.01 local data: 0.06 0.04 setup: 0.01 0.01 sum: 0.00 0.00 symm: 0.04 0.06 vector: 0.25 0.26 density: 0.01 0.00 evals: 0.00 0.01 extrap: 0.00 0.01 fock: 0.19 0.19 accum: 0.00 0.00 ao_gmat: 0.17 0.18 start thread: 0.17 0.16 stop thread: 0.00 0.01 init pmax: 0.00 0.00 local data: 0.00 0.00 setup: 0.01 0.00 sum: 0.00 0.00 symm: 0.01 0.00 input: 0.17 0.17 End Time: Sat Apr 6 14:11:05 2002