License is going to expire in 1071 days on Friday Septempber 13rd, 2019 This copy of MOLCAS is licensed to Carmen Sousa ^^^^^ M O L C A S ^^^^^^^ version 7.8 patchlevel 047 ^^^^^ ^^^^^^^ ^^^^^^^ ^^^ ^^^ ^^^^^^^ ^^^^ ^^^ ^^^ ^^^ ^^^^ ^^^ ^^^ ^^^^ ^^^ ^^^ ^^^ ^^ ^^^^^ ^^ ^^^^ ^^^^ ^^^^ ^ ^^^ ^ ^^^ ^^^^ ^^^^ ^ ^ ^^^^ ^^ ^^^^ ^ ^^^^^ ^^^^^ ^^ ^^^^^ ^^^^^ ^^^^^^^^ ^^^^^ ^^^^^ ^^^^^^^ ^^^^^^^^^^^ ^^^^^^ ^^^^^^^ ^^^^^^^^^^^ ^^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^^^^^^^^^^ ^^^^^^^^^^^^^ ^^^^ ^^^ ^^^ ^^^^ ^^^^^^^^^^^^^ ^^^ ^^^^ ^^^^^^^^^^^^^ ^^^^^^^^^^^^ ^^ ^^^^ ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^ ^^^ ^^^^^^ ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^^^ ^^^ ^^^ ^^^ ^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^ ^ ^^^^ ^^^ ^^ ^^^ ^^ ^^ ^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^ ^^ ^^ ^^ ^^^^^ ^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^ ^^^^ ^^ ^^ ^^ ^^^^^^ ^^^^^^^^ ^^^^^^^^^^^^^^^^ ^ ^^^^ ^^ ^^^^^^^ ^^^^ ^^^^^^ ^^^ ^^^^^^^^^^^^ ^ ^ ^^^^ ^^^ ^^^ ^^^^^^^ ^^ ^^ ^^^^^^ ^^ ^ ^^^^ ^^^^^^^ ^^ ^^ ^^^ ^^^ ^^^^^^^^^^^^ ^^^^^^ ^ ^^^^^ ^^ ^^ ^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^^^^^^^^^ ^^^^^^ Copyright, all rights, reserved: Permission is hereby granted to use but not to reproduce or distribute any part of this program. The use is restricted to research purposes only. Lund University Sweden, 2010. For the author list and the recommended citation consult section 1.5 of the MOLCAS user's guide. ------------------------------------------------------------------- | | Project = test025.input | Submitted from = /home/g4rosendo/molcas | Scratch area = /scratch/g4rosendo/test025.input.5926 | Save outputs to = /home/g4rosendo/molcas | Molcas = /aplic/molcas/7.8_intel_10.1_mkl_10.1/ | | Scratch area is empty | | MOLCAS_ISDEV = PRODUCTION | MOLCAS_CPUS = 8 | MOLCAS_COLOR = NO | ------------------------------------------------------------------- --- Start Module: auto at Fri Oct 7 14:30:34 2016 ++ --------- Input file --------- &SEWARD &END Title acetaldehyde Basis set H.ANO-S...2s. H1 0.0151760290 0.0000088544 -2.9110013387 H2 -2.0873396672 0.0000037621 2.5902220967 H3 -3.4601725077 -1.6628370597 0.0320271859 H4 -3.4601679801 1.6628382651 0.0320205364 End of basis Basis set C.ANO-S...3s2p. C5 0.1727682300 -0.0000045651 -0.8301598059 C6 -2.3763311896 0.0000001634 0.5600567139 End of basis Basis set O.ANO-S...3s2p. O 2.2198078005 0.0000024315 0.2188182082 End of basis RF-Input PCM-model End of RF-Input &SCF &END Title aceton ITERATIONS 50 Occupied 12 -- ---------------------------------- --- Start Module: seward at Fri Oct 7 14:30:34 2016 ()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() MOLCAS executing module SEWARD with 2000 MB of memory at 14:30:34 Fri Oct 7 2016 ()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() SEWARD will generate: Multipole Moment integrals up to order 2 Kinetic Energy integrals Nuclear Attraction integrals (point charge) One-Electron Hamiltonian integrals Reaction Field integrals (PCM) Two-Electron Repulsion integrals Title: acetaldehyde Integrals are discarded if absolute value <: 0.10E-12 Integral cutoff threshold is set to <: 0.10E-11 Symmetry information: --------------------- Character Table for C1 E a 1 x, y, xy, Rz, z, xz, Ry, yz, Rx, I Basis set label:H.ANO-S...2S...... Valence basis set: ================== Associated Effective Charge 1.000000 au Associated Actual Charge 1.000000 au Nuclear Model: Point charge Shell nPrim nBasis Cartesian Spherical Contaminant s 7 2 X Basis set label:C.ANO-S...3S2P...... Valence basis set: ================== Associated Effective Charge 6.000000 au Associated Actual Charge 6.000000 au Nuclear Model: Point charge Shell nPrim nBasis Cartesian Spherical Contaminant s 10 3 X p 6 2 X Basis set label:O.ANO-S...3S2P...... Valence basis set: ================== Associated Effective Charge 8.000000 au Associated Actual Charge 8.000000 au Nuclear Model: Point charge Shell nPrim nBasis Cartesian Spherical Contaminant s 10 3 X p 6 2 X Molecular structure info: ------------------------- ************************************************ **** Cartesian Coordinates / Bohr, Angstrom **** ************************************************ Center Label x y z x y z 1 H1 0.015176 0.000009 -2.911001 0.008031 0.000005 -1.540436 2 H2 -2.087340 0.000004 2.590222 -1.104573 0.000002 1.370687 3 H3 -3.460173 -1.662837 0.032027 -1.831044 -0.879935 0.016948 4 H4 -3.460168 1.662838 0.032021 -1.831042 0.879936 0.016945 5 C5 0.172768 -0.000005 -0.830160 0.091425 -0.000002 -0.439302 6 C6 -2.376331 0.000000 0.560057 -1.257500 0.000000 0.296369 7 O 2.219808 0.000002 0.218818 1.174672 0.000001 0.115794 *************************************** * InterNuclear Distances / Bohr * *************************************** 1 H1 2 H2 3 H3 4 H4 5 C5 6 C6 1 H1 0.000000 2 H2 5.889315 0.000000 3 H3 4.848146 3.345754 0.000000 4 H4 4.848133 3.345754 3.325675 0.000000 5 C5 2.086801 4.099646 4.087375 4.087374 0.000000 6 C6 4.215157 2.050631 2.053912 2.053912 2.903551 0.000000 7 O 3.828338 4.916816 5.921326 5.921321 2.300158 4.608789 7 O 7 O 0.000000 ******************************************* * InterNuclear Distances / Angstrom * ******************************************* 1 H1 2 H2 3 H3 4 H4 5 C5 6 C6 1 H1 0.000000 2 H2 3.116491 0.000000 3 H3 2.565528 1.770497 0.000000 4 H4 2.565522 1.770497 1.759872 0.000000 5 C5 1.104287 2.169439 2.162946 2.162945 0.000000 6 C6 2.230565 1.085147 1.086883 1.086883 1.536493 0.000000 7 O 2.025869 2.601867 3.133431 3.133428 1.217191 2.438866 7 O 7 O 0.000000 ************************************** * Valence Bond Angles / Degree * ************************************** Atom centers Phi 1 H1 5 C5 6 C6 114.28 1 H1 5 C5 7 O 121.46 6 C6 5 C5 7 O 124.26 2 H2 6 C6 3 H3 109.20 2 H2 6 C6 4 H4 109.20 2 H2 6 C6 5 C5 110.51 3 H3 6 C6 4 H4 108.11 3 H3 6 C6 5 C5 109.89 4 H4 6 C6 5 C5 109.89 *************************************************************** * Valence Dihedral Angles / Degree * *************************************************************** Atom centers Phi1 Phi2 Theta 1 H1 5 C5 6 C6 2 H2 114.28 110.51 -180.00 1 H1 5 C5 6 C6 3 H3 114.28 109.89 59.42 1 H1 5 C5 6 C6 4 H4 114.28 109.89 -59.42 2 H2 6 C6 5 C5 7 O 110.51 124.26 0.00 3 H3 6 C6 5 C5 7 O 109.89 124.26 -120.58 4 H4 6 C6 5 C5 7 O 109.89 124.26 120.58 Nuclear Potential Energy 69.04776381 au Basis set specifications : Symmetry species a Basis functions 35 --- Stop Module: seward at Fri Oct 7 14:30:36 2016 /rc=0 --- *** --- Start Module: scf at Fri Oct 7 14:30:36 2016 ()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() MOLCAS executing module SCF with 2000 MB of memory at 14:30:36 Fri Oct 7 2016 ()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() Input section Header of the integral files: acetaldehyde Integrals generated by seward 4.2.0 , Fri Oct 7 14:30:34 2016 Title: aceton Cartesian coordinates in Angstrom: -------------------------------------------- No. Label X Y Z -------------------------------------------- 1 H1 0.00803 0.00000 -1.54044 2 H2 -1.10457 0.00000 1.37069 3 H3 -1.83104 -0.87994 0.01695 4 H4 -1.83104 0.87994 0.01694 5 C5 0.09143 0.00000 -0.43930 6 C6 -1.25750 0.00000 0.29637 7 O 1.17467 0.00000 0.11579 -------------------------------------------- Nuclear repulsion energy = 69.047764 Orbital specifications : Symmetry species 1 a Frozen orbitals 0 Occupied orbitals 12 Secondary orbitals 23 Deleted orbitals 0 Total number of orbitals 35 Number of basis functions 35 Molecular charge 0.000 Polarizable Continuum Model (PCM) activated Solvent: Version: Dielectric Average area for surface element on the cavity boundary: 0.4000 Angstrom^2 Minimum radius for added spheres: 0.2000 Angstrom Calculation type : equilibrium SCF Algorithm: Conventional Minimized density differences are used Number of density matrices in core 50 Maximum number of NDDO SCF iterations 50 Maximum number of HF SCF iterations 50 Threshold for SCF energy change 0.10E-08 Threshold for density matrix 0.10E-03 Threshold for Fock matrix 0.15E-03 Threshold for linear dependence 0.10E-04 Threshold at which DIIS is turned on 0.15E+00 Threshold at which QNR/C2DIIS is turned on 0.15E+00 Threshold for Norm(delta) (QNR/C2DIIS) 0.20E-04 DIIS extrapolation of the SCF procedure All orbitals punched on: SCFORB Detected guessorb starting orbitals Convergence information SCF iterations: Energy and convergence statistics Iter Tot. SCF One-electron Two-electron Energy Max Dij or Max Fij DNorm TNorm AccCon Time Energy Energy Energy Change Delta Norm in Sec. 1 -152.30995740 -227.93322438 63.02214239 0.00E+00 0.61E+00* 0.17E+00* 0.65E+01 0.27E+02 NoneDa 2. 2 -152.66375462 -230.94941007 65.68453086 -0.35E+00* 0.43E+00* 0.17E+00* 0.29E+01 0.29E+01 Damp 2. 3 -152.76767651 -231.92622240 66.55742131 -0.10E+00* 0.12E+00* 0.81E-01* 0.11E+01 0.63E+00 Damp 2. 4 -152.85589394 -230.64951090 65.19249237 -0.88E-01* 0.10E+00* 0.81E-01* 0.40E+00 0.53E+00 QNRc2D 1. 5 -152.86742929 -231.13188375 65.66332988 -0.12E-01* 0.94E-02* 0.34E-02* 0.91E-01 0.92E-01 QNRc2D 2. 6 -152.86765870 -231.14234801 65.67356473 -0.23E-03* 0.74E-02* 0.16E-02* 0.39E-01 0.22E-01 QNRc2D 2. 7 -152.86771171 -231.13721420 65.66837791 -0.53E-04* 0.13E-02* 0.44E-03* 0.96E-02 0.63E-02 QNRc2D 2. 8 -152.86771414 -231.14316807 65.67432935 -0.24E-05* 0.54E-03* 0.12E-03 0.50E-02 0.33E-02 QNRc2D 1. 9 -152.86771453 -231.14115446 65.67231534 -0.39E-06* 0.11E-03* 0.29E-04 0.14E-02 0.72E-03 QNRc2D 2. 10 -152.86771455 -231.14080662 65.67196749 -0.17E-07* 0.19E-04 0.64E-05 0.24E-03 0.53E-04 QNRc2D 1. 11 -152.86771455 -231.14096071 65.67212158 -0.60E-09 0.50E-05 0.19E-05 0.57E-04 0.34E-04 QNRc2D 2. Convergence after 11 Macro Iterations and 1 additional LS Iterations... ***************************************************************************************************************************** * * * SCF/KS-DFT Program, Final results * * Molcas version 7.8 * * * * * * Final Results * * * ***************************************************************************************************************************** Total SCF energy -152.8677145509 One-electron energy -231.1409607138 Two-electron energy 65.6721215800 Nuclear repulsion energy 12.6011245828 Kinetic energy (interpolated) 153.0726253523 Virial theorem 0.9986613491 Total spin, S(S+1) 0.0000000000 Total spin, S 0.0000000000 Max non-diagonal density matrix element 0.0000000000 Max non-diagonal Fock matrix element 0.0000019325 All orbitals with orbital energies smaller than E(LUMO)+0.5 are printed Molecular orbitals: ------------------- Title: SCF orbitals Molecular orbitals for symmetry species 1: a Orbital 1 2 3 4 5 6 7 8 9 10 Energy -20.5735 -11.3713 -11.2429 -1.4312 -1.0192 -0.8150 -0.6872 -0.6333 -0.6080 -0.5610 Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 1 H1 1s 0.0006 0.0008 -0.0002 -0.0089 -0.0951 -0.2069 -0.1737 0.0535 0.0000 -0.1395 2 H1 2s 0.0003 -0.0001 -0.0002 0.0279 0.0002 0.1194 0.0422 -0.0060 0.0000 0.0245 3 H2 1s 0.0004 0.0000 -0.0011 -0.0101 -0.1363 0.1287 0.0069 -0.1514 0.0000 -0.4004 4 H2 2s 0.0003 0.0001 -0.0002 -0.0048 0.0350 -0.0398 -0.0309 0.0291 0.0000 0.0814 5 H3 1s -0.0001 0.0001 -0.0011 -0.0098 -0.1496 0.0822 -0.1346 -0.0910 0.2749 0.1946 6 H3 2s -0.0001 0.0002 -0.0003 -0.0038 0.0312 -0.0361 0.0180 0.0110 -0.0631 -0.0461 7 H4 1s -0.0001 0.0001 -0.0011 -0.0098 -0.1496 0.0822 -0.1346 -0.0910 -0.2750 0.1946 8 H4 2s -0.0001 0.0002 -0.0003 -0.0038 0.0312 -0.0361 0.0180 0.0110 0.0631 -0.0461 9 C5 1s -0.0002 0.9997 0.0021 0.0429 0.0156 0.0133 -0.0007 0.0052 0.0000 -0.0046 10 C5 2s -0.0010 -0.0002 -0.0013 -0.2859 -0.2970 -0.5239 0.1635 0.1045 0.0000 -0.0491 11 C5 3s -0.0006 -0.0023 -0.0006 0.0613 0.0229 0.0326 -0.0176 0.0442 0.0000 -0.0215 12 C5 2px 0.0005 0.0012 0.0006 -0.1514 0.1870 -0.0092 -0.0073 -0.4345 0.0000 0.0565 13 C5 3px 0.0003 -0.0002 0.0003 0.0743 -0.0640 -0.0098 -0.0395 0.1411 0.0000 -0.0342 14 C5 2py 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2828 0.0000 15 C5 3py 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0558 0.0000 16 C5 2pz 0.0005 0.0001 -0.0005 -0.0505 -0.0378 0.2956 0.4149 0.0379 0.0000 0.1713 17 C5 3pz 0.0004 -0.0005 -0.0004 0.0686 -0.0109 -0.0012 -0.1055 0.0179 0.0000 -0.0326 18 C6 1s 0.0000 0.0025 -0.9995 0.0019 0.0502 -0.0156 0.0008 -0.0036 0.0000 0.0001 19 C6 2s 0.0002 0.0016 0.0008 -0.0610 -0.5360 0.2445 -0.0881 -0.1070 0.0000 -0.0051 20 C6 3s 0.0001 0.0008 0.0033 -0.0048 0.0645 -0.0191 -0.0041 -0.0118 0.0000 0.0008 21 C6 2px 0.0000 0.0010 0.0001 -0.0455 -0.0292 -0.1422 0.2384 0.2291 0.0000 -0.2813 22 C6 3px 0.0000 0.0007 0.0002 -0.0168 0.0248 0.0084 -0.0587 -0.0697 0.0000 0.0310 23 C6 2py 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5017 0.0000 24 C6 3py 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0681 0.0000 25 C6 2pz -0.0005 -0.0004 0.0000 0.0054 0.0302 0.1180 0.0963 -0.2284 0.0000 -0.5165 26 C6 3pz -0.0004 -0.0001 -0.0002 -0.0117 -0.0117 -0.0271 0.0155 0.0304 0.0000 0.0576 27 O 1s -1.0000 -0.0003 0.0000 0.0215 0.0022 0.0122 -0.0182 0.0193 0.0000 -0.0034 28 O 2s -0.0008 0.0005 0.0001 -0.7364 0.2439 0.3844 -0.3305 0.3009 0.0000 -0.0444 29 O 3s 0.0003 0.0000 0.0000 0.0202 0.0110 0.0342 -0.0472 0.0501 0.0000 -0.0112 30 O 2px 0.0010 -0.0003 0.0000 0.1433 0.0426 0.1467 -0.5098 0.2808 0.0000 -0.2544 31 O 3px -0.0010 0.0004 0.0000 -0.0667 -0.0036 -0.0122 0.0458 -0.0427 0.0000 0.0118 32 O 2py 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3604 0.0000 33 O 3py 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0070 0.0000 34 O 2pz 0.0004 -0.0001 0.0000 0.0689 -0.0114 0.2006 0.1807 0.5122 0.0000 0.0261 35 O 3pz -0.0006 0.0002 0.0001 -0.0366 0.0074 -0.0352 0.0049 -0.0229 0.0000 0.0026 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -0.5186 -0.4372 0.1116 0.1318 0.1679 0.2132 0.2652 0.2958 0.3193 0.3268 Occ. No. 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 H1 1s 0.0000 -0.3883 0.0001 -0.3763 -0.2020 0.2842 0.0001 0.8023 0.0003 -0.1841 2 H1 2s 0.0000 -0.0058 0.0001 -0.3434 -0.1849 0.2215 0.0000 0.5689 0.0002 -0.0697 3 H2 1s 0.0000 -0.0946 0.0000 -0.5580 0.1006 0.5046 0.0000 -0.3734 0.0007 -2.2511 4 H2 2s 0.0000 0.0024 0.0000 -0.4143 0.0842 0.1521 0.0000 -0.2257 0.0004 -1.1514 5 H3 1s -0.2197 -0.0689 -0.2921 -0.6761 -0.1482 -0.3169 -0.2839 -0.5913 2.2606 1.0140 6 H3 2s 0.0445 0.0055 -0.0768 -0.4800 -0.0446 -0.1291 -0.0095 -0.2393 1.2674 0.5587 7 H4 1s 0.2197 -0.0690 0.2919 -0.6761 -0.1483 -0.3172 0.2838 -0.5915 -2.2613 1.0124 8 H4 2s -0.0445 0.0055 0.0767 -0.4800 -0.0447 -0.1292 0.0094 -0.2394 -1.2678 0.5578 9 C5 1s 0.0000 -0.0002 0.0000 0.0485 0.1744 -0.1329 0.0000 0.1255 0.0000 -0.0326 10 C5 2s 0.0000 0.0190 0.0000 0.3523 1.2197 -0.9478 0.0000 0.8062 0.0000 -0.2250 11 C5 3s 0.0000 -0.0083 0.0000 0.1329 0.4759 -0.3248 0.0000 0.2582 -0.0001 -0.0008 12 C5 2px 0.0000 -0.1795 -0.0002 -0.0939 -0.8628 -0.5674 0.0000 0.4511 0.0002 -0.6154 13 C5 3px 0.0000 0.0052 -0.0002 -0.0982 -0.6953 -0.5558 0.0000 0.7394 0.0001 -0.4440 14 C5 2py -0.3285 0.0001 -1.1930 0.0000 0.0001 0.0000 0.4650 0.0000 -0.7957 -0.0003 15 C5 3py 0.0616 0.0000 -0.5622 0.0000 0.0000 -0.0001 -0.1702 -0.0001 -1.1111 -0.0003 16 C5 2pz 0.0001 0.2823 0.0001 -0.4156 0.2100 -0.1117 0.0001 0.8066 0.0005 -0.9616 17 C5 3pz 0.0000 -0.0264 0.0001 -0.2141 0.3994 -0.3702 0.0001 0.3077 0.0006 -1.2588 18 C6 1s 0.0000 0.0069 0.0000 0.2012 -0.1555 -0.0069 0.0000 0.1223 0.0000 0.0271 19 C6 2s 0.0000 0.1576 -0.0001 1.4525 -1.1053 -0.0103 0.0000 0.7130 -0.0001 0.1658 20 C6 3s 0.0000 0.0159 0.0000 0.5756 -0.4463 -0.0242 0.0000 0.2982 0.0000 0.0607 21 C6 2px 0.0000 0.3452 -0.0001 -0.3709 -0.6957 -0.0005 0.0000 -1.0964 -0.0003 0.8796 22 C6 3px 0.0000 -0.0173 -0.0001 -0.1766 -0.7326 -0.1859 0.0000 -1.3081 -0.0002 0.7636 23 C6 2py 0.3642 0.0000 0.1355 0.0000 0.0000 0.0001 -0.3831 0.0001 2.3651 0.0008 24 C6 3py -0.0198 0.0000 0.0731 0.0000 0.0001 0.0001 -0.9715 0.0001 1.9899 0.0006 25 C6 2pz 0.0000 -0.1705 0.0000 0.2277 0.2924 -0.2754 0.0000 0.1368 -0.0007 2.0010 26 C6 3pz 0.0000 0.0225 0.0000 0.1583 0.3501 -0.4836 0.0000 -0.0867 -0.0006 2.0514 27 O 1s 0.0000 0.0013 0.0000 0.0322 0.0415 0.1055 0.0000 -0.0786 0.0000 0.0891 28 O 2s 0.0000 0.0093 0.0001 0.2756 0.3415 0.8161 0.0000 -0.5496 -0.0002 0.6208 29 O 3s 0.0000 0.0030 0.0000 0.0861 0.1175 0.2787 0.0000 -0.2003 -0.0001 0.2385 30 O 2px 0.0000 0.3998 0.0000 -0.0446 0.1408 -0.1812 0.0000 0.1162 0.0001 -0.0891 31 O 3px 0.0000 0.0473 0.0000 -0.0438 0.0527 -0.1875 0.0000 0.1517 0.0001 -0.2058 32 O 2py -0.7051 0.0000 0.8168 0.0000 -0.0001 0.0000 -0.1034 0.0000 0.1300 0.0001 33 O 3py -0.0499 0.0000 0.3381 0.0000 0.0000 0.0000 -0.0938 0.0000 0.1872 0.0001 34 O 2pz -0.0001 -0.7580 -0.0001 0.1341 -0.1200 -0.0944 0.0000 0.1316 -0.0001 0.0137 35 O 3pz 0.0000 -0.0882 0.0000 0.0486 -0.1049 -0.0582 0.0000 0.0256 0.0000 -0.0818 Orbital 21 22 23 24 Energy 0.3546 0.4169 0.4642 0.5930 Occ. No. 0.0000 0.0000 0.0000 0.0000 1 H1 1s 0.4259 0.0009 -3.3518 -0.2269 2 H1 2s 0.3519 0.0004 -1.7495 0.1394 3 H2 1s 1.5904 -0.0003 1.0727 -0.1624 4 H2 2s 1.1140 -0.0002 0.5466 -0.0697 5 H3 1s -1.0170 -0.8018 0.6549 -0.2323 6 H3 2s -0.6370 -0.6176 0.4532 -0.1373 7 H4 1s -1.0169 0.8015 0.6550 -0.2323 8 H4 2s -0.6369 0.6174 0.4532 -0.1373 9 C5 1s -0.0480 0.0000 0.1428 0.1094 10 C5 2s -0.4051 -0.0003 1.0650 1.0768 11 C5 3s -0.1768 -0.0001 0.4576 0.3483 12 C5 2px -0.0453 -0.0002 0.5091 -0.8445 13 C5 3px 0.1173 -0.0002 0.7435 -0.3617 14 C5 2py 0.0000 -0.0535 -0.0001 0.0000 15 C5 3py 0.0000 -0.9662 -0.0003 0.0000 16 C5 2pz 0.0569 0.0006 -2.4180 0.4257 17 C5 3pz -0.2050 0.0005 -2.1022 -0.1111 18 C6 1s 0.0549 0.0000 -0.0173 -0.0762 19 C6 2s 0.3485 0.0000 -0.2051 -0.6163 20 C6 3s 0.1085 0.0000 0.0294 0.0862 21 C6 2px -0.6939 -0.0001 0.6594 -0.8039 22 C6 3px -0.4058 -0.0001 0.5858 0.3939 23 C6 2py -0.0001 -0.3611 0.0001 0.0000 24 C6 3py 0.0000 0.3793 0.0002 0.0000 25 C6 2pz -0.9514 0.0001 -0.1484 0.5044 26 C6 3pz -0.0643 0.0000 -0.0408 -0.0171 27 O 1s 0.0237 0.0000 0.0133 -0.0070 28 O 2s 0.1799 0.0000 0.1033 -0.1074 29 O 3s 0.0430 0.0000 0.0584 0.0380 30 O 2px -0.1461 0.0001 -0.2823 0.3067 31 O 3px -0.0262 0.0001 -0.2830 0.0262 32 O 2py 0.0000 0.0124 0.0000 0.0000 33 O 3py 0.0000 -0.1351 -0.0001 0.0000 34 O 2pz -0.0613 -0.0001 0.5238 -0.1238 35 O 3pz 0.0423 -0.0001 0.0890 0.0083 Molecular Charges: ------------------ Mulliken charges per center and basis function type --------------------------------------------------- H1 H2 H3 H4 C5 C6 O 1s 0.7627 0.7959 0.7903 0.7903 1.9996 1.9993 2.0001 2s 0.0248 0.0385 0.0410 0.0410 1.2054 1.1727 1.8594 2px 0.0000 0.0000 0.0000 0.0000 0.7732 0.9828 1.4200 2pz 0.0000 0.0000 0.0000 0.0000 1.0620 1.0996 1.8051 2py 0.0000 0.0000 0.0000 0.0000 0.6083 1.1490 1.4290 3s 0.0000 0.0000 0.0000 0.0000 0.0234 -0.0118 -0.0075 3px 0.0000 0.0000 0.0000 0.0000 0.1189 0.0229 -0.0014 3pz 0.0000 0.0000 0.0000 0.0000 0.0493 0.0055 -0.0392 3py 0.0000 0.0000 0.0000 0.0000 -0.0125 -0.0087 0.0110 Total 0.7875 0.8344 0.8313 0.8313 5.8277 6.4113 8.4765 N-E 0.2125 0.1656 0.1687 0.1687 0.1723 -0.4113 -0.4765 Total electronic charge= 24.000000 Total charge= 0.000000 LoProp Charges per center H1 H2 H3 H4 C5 C6 O Nuclear 1.0000 1.0000 1.0000 1.0000 6.0000 6.0000 8.0000 Electronic -0.8777 -0.8575 -0.8427 -0.8427 -5.6773 -6.4044 -8.4978 Total 0.1223 0.1425 0.1573 0.1573 0.3227 -0.4044 -0.4978 Natural Bond Order Analysis Based on LoProp computed density ------------------------------------------------------------------------------------- Atom A Atom B Bond Order | Atom A Atom B Bond Order H1 C5 1.000 | H2 C6 0.985 C5 O 1.000 | H3 C6 0.990 C5 C6 1.000 | H4 C6 0.990 ------------------------------------------------------------------------------------- Atom A Atom B Atom C Bond Order H1 C5 O 0.992 ------------------------------------------------------------------------------------- NBO located 8.000 core electrons. NBO located 1.947 lone pair electrons. NBO located 13.914 electrons involved in 7 bonds. The remaining 0.140 electrons are to be considered as diffuse Molecular Properties: --------------------- Charge (e): = 0.0000 Dipole Moment (Debye): Origin of the operator (Ang)= 0.0000 0.0000 0.0000 X= -4.2966 Y= 0.0001 Z= -1.7071 Total= 4.6233 Quadrupole Moment (Debye*Ang): Origin of the operator (Ang)= 0.0000 0.0000 0.0000 XX= -23.1238 XY= 0.0001 XZ= -0.9063 YY= -18.4948 YZ= -0.0001 ZZ= -17.9276 In traceless form (Debye*Ang) XX= -4.9126 XY= 0.0001 XZ= -1.3595 YY= 2.0309 YZ= -0.0002 ZZ= 2.8817 --- Stop Module: scf at Fri Oct 7 14:30:39 2016 /rc=0 --- Happy landing! --- Stop Module: auto at Fri Oct 7 14:30:40 2016 /rc=0 --- --- Module auto spent 6 seconds