This tutorial shows what PAMoC can do when you know only the structure of a molecule. The data input of the following example comprises a title and the atom coordinates. Atom coordinates are not given explicitly, but using an attached file, which is specified by its pathname prepended with an at sign (@). Specification rules for atom coordinates are descibed in the Data Input section of the manual.
| ***************** * O R C A * ***************** --- An Ab Initio, DFT and Semiempirical electronic structure package --- ####################################################### # -***- # # Department of molecular theory and spectroscopy # # Directorship: Frank Neese # # Max Planck Institute for Chemical Energy Conversion # # D-45470 Muelheim/Ruhr # # Germany # # # # All rights reserved # # -***- # ####################################################### Program Version 3.0.3 - RELEASE - | ****************************************************** * GAMESS VERSION = 1 MAY 2013 (R1) * * FROM IOWA STATE UNIVERSITY * * M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, * * M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, * * K.A.NGUYEN, S.J.SU, T.L.WINDUS, * * TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY * * J.COMPUT.CHEM. 14, 1347-1363(1993) * **************** 64 BIT LINUX VERSION **************** |
| ================================================================================ INPUT FILE ================================================================================ NAME = h2o-2dfp.inp | 1> # h2o | 2> ! rhf 6-31G(2df) aim | 3> | 4> %coords | 5> CTyp xyz # the type of coordinates | 6> Charge 0 # the total charge of the molecule | 7> Mult 1 # the multiplicity = 2S+1 | 8> Units bohrs | 9> coords | 10> O 0.00000000 0.00000000 0.00000000 | 11> H 0.00000000 -1.42803600 1.09577060 | 12> H 0.00000000 1.42803600 1.09577060 | 13> end | 14> end | 15> | 16> %basis | 57> # Basis set for element : O | 17> NewGTO O | 18> S 6 | 19> 1 5484.6717000000 0.0018310998 | 20> 2 825.2349500000 0.0139500985 | 21> 3 188.0469600000 0.0684450927 | 22> 4 52.9645000000 0.2327142753 | 23> 5 16.8975700000 0.4701929501 | 24> 6 5.7996353000 0.3585208619 | 25> S 3 | 26> 1 15.5396160000 -0.1107775038 | 27> 2 3.5999336000 -0.1480263051 | 28> 3 1.0137618000 1.1307670390 | 29> P 3 | 30> 1 15.5396160000 0.0708742995 | 31> 2 3.5999336000 0.3397527978 | 32> 3 1.0137618000 0.7271585953 | 33> S 1 | 34> 1 0.2700058000 1.0000000000 | 35> P 1 | 36> 1 0.2700058000 1.0000000000 | 37> D 1 | 38> 1 2.5840000000 1.0000000000 | 39> D 1 | 40> 1 0.6460000000 1.0000000000 | 41> F 1 | 42> 1 1.4000000000 1.0000000000 | 43> end | 44> # Basis set for element : H | 45> NewGTO H | 46> S 3 | 47> 1 18.7311370000 0.0334945995 | 48> 2 2.8253937000 0.2347269467 | 49> 3 0.6401217000 0.8137573184 | 50> S 1 | 51> 1 0.1612778000 1.0000000000 | 52> P 1 | 53> 1 1.5000000000 1.0000000000 | 54> P 1 | 55> 1 0.3750000000 1.0000000000 | 56> end | 58> end | 59> | 60> %output | 61> PrintLevel Normal | 62> Print[p_basis] 2 | 63> Print[p_mos] 1 | 64> end | 65> | 66> %elprop | 67> Dipole true | 68> Quadrupole true | 69> end | 70> | 71> %eprnmr | 72> nuclei = all {fgrad, rho} | 73> end | 74> | 75> ****END OF INPUT**** ================================================================================ | ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD>! h2o INPUT CARD>! ------------ INPUT CARD>! 6-31G(2df,p) EMSL Basis Set Exchange Library 8/19/17 4:45 AM INPUT CARD>! ------------ INPUT CARD>! H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar: INPUT CARD>! Larry A. Curtiss, Krishnan Raghavachari, Paul C. Redfern, INPUT CARD>! Vitaly Rassolov, and John A. Pople, Gaussian-3 (G3) theory INPUT CARD>! for molecules containing first and second-row atoms, INPUT CARD>! The Journal of Chemical Physics 109, 7764 (1998). INPUT CARD>! INPUT CARD> $CONTRL SCFTYP=RHF RUNTYP=ENERGY UNITS=BOHR ISPHER=1 AIMPAC=.T. $END INPUT CARD> $SYSTEM TIMLIM=1 $END INPUT CARD> $GUESS GUESS=HUCKEL $END INPUT CARD> $SCF DIIS=.T. SoSCF=.F. $END INPUT CARD> $STONE INPUT CARD> BIGEXP 0.0 NRAD 100 NANG 590 SMOOTH 2 SMRAD 1 INPUT CARD> ATOMS INPUT CARD> $END INPUT CARD> $ELMOM IEMOM=3 IAMM=4 CUM=.TRUE. $END INPUT CARD> $ELFLDG IEFLD=2 $END INPUT CARD> $ELPOT IEPOT=1 $END INPUT CARD> $ELDENS IEDEN=1 $END INPUT CARD> $DATA INPUT CARD>Water, 6-31G(2df,p) basis INPUT CARD>Cnv 2 INPUT CARD> INPUT CARD>OXYGEN 8.0 INPUT CARD>S 6 INPUT CARD> 1 5484.6717000 0.0018311 INPUT CARD> 2 825.2349500 0.0139501 INPUT CARD> 3 188.0469600 0.0684451 INPUT CARD> 4 52.9645000 0.2327143 INPUT CARD> 5 16.8975700 0.4701930 INPUT CARD> 6 5.7996353 0.3585209 INPUT CARD>L 3 INPUT CARD> 1 15.5396160 -0.1107775 0.0708743 INPUT CARD> 2 3.5999336 -0.1480263 0.3397528 INPUT CARD> 3 1.0137618 1.1307670 0.7271586 INPUT CARD>L 1 INPUT CARD> 1 0.2700058 1.0000000 1.0000000 INPUT CARD>D 1 INPUT CARD> 1 2.5840000 1.0000000 INPUT CARD>D 1 INPUT CARD> 1 0.6460000 1.0000000 INPUT CARD>F 1 INPUT CARD> 1 1.4000000 1.0000000 INPUT CARD> INPUT CARD>Hydrogen 1.0 0.0 1.428036 1.0957706 INPUT CARD>S 3 INPUT CARD> 1 18.7311370 0.03349460 INPUT CARD> 2 2.8253937 0.23472695 INPUT CARD> 3 0.6401217 0.81375733 INPUT CARD>S 1 INPUT CARD> 1 0.1612778 1.0000000 INPUT CARD>P 1 INPUT CARD> 1 1.5000000 1.0000000 INPUT CARD>P 1 INPUT CARD> 1 0.3750000 1.0000000 INPUT CARD> INPUT CARD> $END Input lines, that were not echoed in the print-output file, are reported in blue color. |
| **************************** * Single Point Calculation * **************************** --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- O 0.000000 0.000000 0.000000 H 0.000000 -0.755684 0.579857 H 0.000000 0.755684 0.579857 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 O 8.0000 0 15.999 0.000000000000000 0.000000000000000 0.000000000000000 1 H 1.0000 0 1.008 0.000000000000000 -1.428036000000000 1.095770600000000 2 H 1.0000 0 1.008 0.000000000000000 1.428036000000000 1.095770600000000 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- O 0 0 0 0.000000 0.000 0.000 H 1 0 0 0.952519 0.000 0.000 H 1 2 0 0.952519 105.000 0.000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- O 0 0 0 0.000000 0.000 0.000 H 1 0 0 1.800000 0.000 0.000 H 1 2 0 1.800000 105.000 0.000 | RUN TITLE --------- Water, 6-31G(2df,p) basis THE POINT GROUP OF THE MOLECULE IS CNV THE ORDER OF THE PRINCIPAL AXIS IS 2 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z OXYGEN 8.0 0.0000000000 0.0000000000 0.0000000000 HYDROGEN 1.0 -0.0000000000 -1.4280360000 1.0957706000 HYDROGEN 1.0 0.0000000000 1.4280360000 1.0957706000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 OXYG 2 HYDR 3 HYDR 1 OXYG 0.0000000 0.9525191 * 0.9525191 * 2 HYDR 0.9525191 * 0.0000000 1.5113683 * 3 HYDR 0.9525191 * 1.5113683 * 0.0000000 * ... LESS THAN 3.000 |
| ------------------------- BASIS SET IN INPUT FORMAT ------------------------- # Basis set for element : O NewGTO O S 6 1 5484.6717000000 0.0018310998 2 825.2349500000 0.0139500985 3 188.0469600000 0.0684450927 4 52.9645000000 0.2327142753 5 16.8975700000 0.4701929501 6 5.7996353000 0.3585208619 S 3 1 15.5396160000 -0.1107775038 2 3.5999336000 -0.1480263051 3 1.0137618000 1.1307670390 P 3 1 15.5396160000 0.0708742995 2 3.5999336000 0.3397527978 3 1.0137618000 0.7271585953 S 1 1 0.2700058000 1.0000000000 P 1 1 0.2700058000 1.0000000000 D 1 1 2.5840000000 1.0000000000 D 1 1 0.6460000000 1.0000000000 F 1 1 1.4000000000 1.0000000000 end; # Basis set for element : H NewGTO H S 3 1 18.7311370000 0.0334945995 2 2.8253937000 0.2347269467 3 0.6401217000 0.8137573184 S 1 1 0.1612778000 1.0000000000 P 1 1 1.5000000000 1.0000000000 P 1 1 0.3750000000 1.0000000000 end; BASIS SET STATISTICS AND STARTUP INFO # of primitive gaussian shells ... 29 # of primitive gaussian functions ... 59 # of contracted shell ... 16 # of contracted basis functions ... 42 Highest angular momentum ... 3 Maximum contraction depth ... 6 General Settings: Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 10 Basis Dimension Dim .... 42 Nuclear Repulsion ENuc .... 9.2390200836 Eh | ATOMIC BASIS SET ---------------- THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY SHELL TYPE PRIMITIVE EXPONENT CONTRACTION COEFFICIENT(S) OXYGEN 1 S 1 5484.6717000 0.001831099806 1 S 2 825.2349500 0.013950098518 1 S 3 188.0469600 0.068445092731 1 S 4 52.9645000 0.232714275284 1 S 5 16.8975700 0.470192950063 1 S 6 5.7996353 0.358520861923 2 L 7 15.5396160 -0.110777503825 0.070874299543 2 L 8 3.5999336 -0.148026305111 0.339752797811 2 L 9 1.0137618 1.130767039045 0.727158595314 3 L 10 0.2700058 1.000000000000 1.000000000000 4 D 11 2.5840000 1.000000000000 5 D 12 0.6460000 1.000000000000 6 F 13 1.4000000 1.000000000000 HYDROGEN 11 S 14 18.7311370 0.033494599523 11 S 15 2.8253937 0.234726946658 11 S 16 0.6401217 0.813757318413 12 S 17 0.1612778 1.000000000000 13 P 18 1.5000000 1.000000000000 14 P 19 0.3750000 1.000000000000 TOTAL NUMBER OF BASIS SET SHELLS = 14 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 47 NOTE: THIS RUN WILL RESTRICT THE MO VARIATION SPACE TO SPHERICAL HARMONICS. THE NUMBER OF ORBITALS KEPT IN THE VARIATIONAL SPACE WILL BE PRINTED LATER. NUMBER OF ELECTRONS = 10 CHARGE OF MOLECULE = 0 SPIN MULTIPLICITY = 1 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 5 NUMBER OF OCCUPIED ORBITALS (BETA ) = 5 TOTAL NUMBER OF ATOMS = 3 THE NUCLEAR REPULSION ENERGY IS 9.2390200836 ------------------------------------------ THE POINT GROUP IS CNV, NAXIS= 2, ORDER= 4 ------------------------------------------ -- VARIATIONAL SPACE WILL BE RESTRICTED TO PURE SPHERICAL HARMONICS ONLY -- AFTER EXCLUDING CONTAMINANT COMBINATIONS FROM THE CARTESIAN GAUSSIAN BASIS SET, THE NUMBER OF SPHERICAL HARMONICS KEPT IN THE VARIATION SPACE IS 42 DIMENSIONS OF THE SYMMETRY SUBSPACES ARE A1 = 17 A2 = 5 B1 = 8 B2 = 12 |
| ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 8 CYCLES * ***************************************************** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -76.02843561 Eh -2068.83891 eV Components: One Electron Energy: -123.17954488 Eh -3351.88582 eV Two Electron Energy: 37.91208919 Eh 1031.64039 eV Electronic Energy : -85.26745569 Eh -2320.24543 eV Nuclear Repulsion : 9.23902008 Eh 251.40652 eV Virial components: Potential Energy : -151.95927384 Eh -4135.02206 eV Kinetic Energy : 75.93083823 Eh 2066.18315 eV Virial Ratio : 2.00128535 | -------------------------- RHF SCF CALCULATION -------------------------- ----------------- DENSITY CONVERGED ----------------- FINAL RHF ENERGY IS -76.0284356105 AFTER 10 ITERATIONS ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -123.1795039404 TWO ELECTRON ENERGY = 37.9120482463 NUCLEAR REPULSION ENERGY = 9.2390200836 ------------------ TOTAL ENERGY = -76.0284356105 ELECTRON-ELECTRON POTENTIAL ENERGY = 37.9120482463 NUCLEUS-ELECTRON POTENTIAL ENERGY = -199.1102990110 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 9.2390200836 ------------------ TOTAL POTENTIAL ENERGY = -151.9592306811 TOTAL KINETIC ENERGY = 75.9307950706 VIRIAL RATIO (V/T) = 2.0012859149 |
| ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -20.557235 -559.3908 1 2.0000 -1.342030 -36.5185 2 2.0000 -0.707122 -19.2418 3 2.0000 -0.571593 -15.5538 4 2.0000 -0.499756 -13.5990 5 0.0000 0.209393 5.6979 6 0.0000 0.292382 7.9561 7 0.0000 0.691876 18.8269 8 0.0000 0.754715 20.5369 9 0.0000 0.827920 22.5289 10 0.0000 0.847436 23.0599 11 0.0000 0.892939 24.2981 12 0.0000 1.086538 29.5662 13 0.0000 1.228198 33.4210 14 0.0000 1.248790 33.9813 15 0.0000 1.398503 38.0552 16 0.0000 1.614023 43.9198 17 0.0000 1.634026 44.4641 18 0.0000 1.645772 44.7837 19 0.0000 2.055219 55.9254 20 0.0000 2.078765 56.5661 21 0.0000 2.179920 59.3186 22 0.0000 2.774601 75.5007 23 0.0000 3.192881 86.8827 24 0.0000 3.938603 107.1748 25 0.0000 3.944373 107.3318 26 0.0000 3.988269 108.5263 27 0.0000 4.231439 115.1433 28 0.0000 4.525663 123.1495 29 0.0000 4.641433 126.2998 30 0.0000 5.454326 148.4198 31 0.0000 5.642418 153.5380 32 0.0000 5.928720 161.3287 33 0.0000 5.937161 161.5584 34 0.0000 6.103286 166.0788 35 0.0000 6.573425 178.8720 36 0.0000 6.829323 185.8353 37 0.0000 7.430214 202.1864 38 0.0000 7.466263 203.1673 39 0.0000 7.470075 203.2711 40 0.0000 7.635984 207.7857 41 0.0000 7.895106 214.8367 | |
| ------------------ MOLECULAR ORBITALS ------------------ 0 1 2 3 4 5 -20.55724 -1.34203 -0.70712 -0.57159 -0.49976 0.20939 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 -------- -------- -------- -------- -------- -------- 0O 1s -0.995660 0.212260 0.000000 0.069327 -0.000000 0.087522 0O 2s -0.021955 -0.474401 -0.000000 -0.164793 0.000000 -0.077042 0O 1pz -0.001999 -0.082959 0.000000 0.556967 -0.000000 -0.204080 0O 1px 0.000000 0.000000 -0.000000 -0.000000 -0.637862 -0.000000 0O 1py 0.000000 -0.000000 0.504696 0.000000 0.000000 -0.000000 0O 3s 0.007644 -0.402186 0.000000 -0.293891 0.000000 -1.729094 0O 2pz 0.001390 -0.022305 0.000000 0.383744 -0.000000 -0.648889 0O 2px 0.000000 0.000000 -0.000000 -0.000000 -0.473613 -0.000000 0O 2py -0.000000 -0.000000 0.256137 0.000000 -0.000000 -0.000000 0O 1dz2 -0.000053 -0.001026 -0.000000 0.004941 -0.000000 -0.000431 0O 1dxz -0.000000 0.000000 0.000000 -0.000000 -0.004864 0.000000 0O 1dyz 0.000000 -0.000000 0.013858 -0.000000 -0.000000 0.000000 0O 1dx2y2 0.000070 0.004477 0.000000 -0.003249 0.000000 -0.005163 0O 1dxy 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 0O 2dz2 0.000110 -0.002330 -0.000000 0.024356 -0.000000 -0.017143 0O 2dxz 0.000000 0.000000 -0.000000 -0.000000 -0.023059 -0.000000 0O 2dyz -0.000000 -0.000000 0.024940 0.000000 0.000000 -0.000000 0O 2dx2y2 0.000584 0.000318 -0.000000 -0.006554 0.000000 0.039467 0O 2dxy -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0O 1f0 0.000391 0.000163 0.000000 0.001186 -0.000000 0.001536 0O 1f+1 0.000000 -0.000000 -0.000000 -0.000000 -0.002326 -0.000000 0O 1f-1 -0.000000 0.000000 0.000306 0.000000 0.000000 0.000000 0O 1f+2 0.000766 0.001381 -0.000000 -0.004232 0.000000 0.005566 0O 1f-2 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 0O 1f+3 -0.000000 -0.000000 -0.000000 -0.000000 -0.006079 -0.000000 0O 1f-3 -0.000000 0.000000 0.004596 0.000000 0.000000 -0.000000 1H 1s 0.000655 -0.147453 -0.243046 0.143805 -0.000000 0.088088 1H 2s -0.002043 -0.024172 -0.152915 0.079851 -0.000000 1.212702 1H 1pz -0.000941 0.009879 0.013101 0.001221 -0.000000 0.003800 1H 1px -0.000000 -0.000000 -0.000000 -0.000000 -0.009590 0.000000 1H 1py 0.001101 -0.014320 -0.008148 0.009013 -0.000000 -0.007357 1H 2pz 0.000307 0.010006 0.015606 0.015934 -0.000000 -0.102948 1H 2px -0.000000 0.000000 0.000000 -0.000000 -0.031064 -0.000000 1H 2py -0.000627 -0.016069 -0.014676 0.011644 -0.000000 0.146861 2H 1s 0.000655 -0.147453 0.243046 0.143805 -0.000000 0.088088 2H 2s -0.002043 -0.024172 0.152915 0.079851 -0.000000 1.212702 2H 1pz -0.000941 0.009879 -0.013101 0.001221 -0.000000 0.003800 2H 1px 0.000000 -0.000000 -0.000000 -0.000000 -0.009590 0.000000 2H 1py -0.001101 0.014320 -0.008148 -0.009013 0.000000 0.007357 2H 2pz 0.000307 0.010006 -0.015606 0.015934 -0.000000 -0.102948 2H 2px -0.000000 0.000000 -0.000000 -0.000000 -0.031064 -0.000000 2H 2py 0.000627 0.016069 -0.014676 -0.011644 0.000000 -0.146861 6 7 8 9 10 11 0.29238 0.69188 0.75472 0.82792 0.84744 0.89294 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0O 1s 0.000000 0.019662 0.000000 0.005356 -0.000000 0.000000 0O 2s 0.000000 -0.143229 0.000000 -0.116474 0.000000 0.000000 0O 1pz -0.000000 -0.074065 0.000000 -0.423503 0.000000 -0.000000 0O 1px 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.371631 0O 1py 0.315019 0.000000 0.176861 0.000000 -0.000000 0.000000 0O 3s -0.000000 1.636527 -0.000000 2.517005 -0.000000 0.000000 0O 2pz -0.000000 0.897603 -0.000000 0.596656 -0.000000 -0.000000 0O 2px 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.624360 0O 2py 1.197651 -0.000000 -1.173212 -0.000000 -0.000000 0.000000 0O 1dz2 0.000000 -0.021595 -0.000000 0.010051 -0.000000 0.000000 0O 1dxz -0.000000 0.000000 0.000000 -0.000000 0.000000 0.015994 0O 1dyz -0.010396 0.000000 -0.001522 -0.000000 -0.000000 0.000000 0O 1dx2y2 0.000000 -0.009756 -0.000000 0.014908 -0.000000 0.000000 0O 1dxy -0.000000 0.000000 -0.000000 -0.000000 -0.023287 0.000000 0O 2dz2 -0.000000 0.070452 0.000000 -0.003149 0.000000 -0.000000 0O 2dxz 0.000000 0.000000 0.000000 0.000000 0.000000 0.003601 0O 2dyz 0.092160 -0.000000 -0.284012 -0.000000 -0.000000 0.000000 0O 2dx2y2 -0.000000 -0.098577 0.000000 -0.202240 0.000000 0.000000 0O 2dxy -0.000000 0.000000 -0.000000 0.000000 0.001269 0.000000 0O 1f0 -0.000000 0.001691 -0.000000 -0.003960 0.000000 0.000000 0O 1f+1 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000154 0O 1f-1 -0.000575 0.000000 0.000616 0.000000 -0.000000 -0.000000 0O 1f+2 -0.000000 -0.003308 0.000000 -0.005288 0.000000 0.000000 0O 1f-2 0.000000 0.000000 0.000000 0.000000 0.006662 -0.000000 0O 1f+3 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.010325 0O 1f-3 0.004735 0.000000 0.000388 0.000000 -0.000000 0.000000 1H 1s 0.079806 0.163161 0.342768 0.081314 -0.000000 -0.000000 1H 2s 1.830464 -0.786946 -1.704611 -1.135001 0.000000 0.000000 1H 1pz 0.007601 0.011496 -0.024030 -0.028181 0.000000 -0.000000 1H 1px 0.000000 0.000000 -0.000000 -0.000000 -0.047337 -0.061435 1H 1py -0.007869 0.023912 0.002989 -0.016345 0.000000 0.000000 1H 2pz -0.162607 -0.115294 0.824619 0.931587 -0.000000 0.000000 1H 2px -0.000000 0.000000 0.000000 0.000000 0.828275 0.899046 1H 2py 0.210306 -0.823870 -0.521684 -0.406893 0.000000 -0.000000 2H 1s -0.079806 0.163161 -0.342768 0.081314 -0.000000 0.000000 2H 2s -1.830464 -0.786946 1.704611 -1.135001 0.000000 -0.000000 2H 1pz -0.007601 0.011496 0.024030 -0.028181 0.000000 -0.000000 2H 1px 0.000000 -0.000000 -0.000000 0.000000 0.047337 -0.061435 2H 1py -0.007869 -0.023912 0.002989 0.016345 -0.000000 -0.000000 2H 2pz 0.162607 -0.115294 -0.824619 0.931587 -0.000000 0.000000 2H 2px -0.000000 0.000000 0.000000 -0.000000 -0.828275 0.899046 2H 2py 0.210306 0.823870 -0.521684 0.406893 -0.000000 0.000000 12 13 14 15 16 17 1.08654 1.22820 1.24879 1.39850 1.61402 1.63403 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0O 1s 0.000000 0.000000 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0.431199 10 O 1 XX 0.000000 -0.118953 0.000000 -0.000000 1.016890 11 O 1 YY 0.000000 0.086981 0.000000 -0.000000 -0.069106 12 O 1 ZZ 0.000000 0.031973 0.000000 -0.000000 -0.947784 13 O 1 XY 0.000000 -0.000000 0.000000 1.143746 0.000000 14 O 1 XZ 0.000000 -0.000000 1.141138 -0.000000 0.000000 15 O 1 YZ 0.083167 -0.000000 0.000000 -0.000000 0.000000 16 O 1 XX 0.000000 -0.609877 0.000000 -0.000000 -0.591804 17 O 1 YY 0.000000 0.586946 0.000000 -0.000000 0.026892 18 O 1 ZZ 0.000000 0.022930 0.000000 -0.000000 0.564912 19 O 1 XY 0.000000 -0.000000 0.000000 -0.691707 0.000000 20 O 1 XZ 0.000000 -0.000000 -0.647562 -0.000000 0.000000 21 O 1 YZ 0.911400 -0.000000 0.000000 -0.000000 0.000000 22 O 1 XXX 0.000000 -0.000000 0.100487 -0.000000 0.000000 23 O 1 YYY -0.382760 -0.000000 0.000000 -0.000000 0.000000 24 O 1 ZZZ 0.000000 -0.618422 0.000000 -0.000000 -0.023192 25 O 1 XXY -0.675889 -0.000000 0.000000 -0.000000 0.000000 26 O 1 XXZ 0.000000 -0.541039 0.000000 -0.000000 -0.118261 27 O 1 YYX 0.000000 -0.000000 -0.087575 -0.000000 0.000000 28 O 1 YYZ 0.000000 1.370739 0.000000 -0.000000 0.149376 29 O 1 ZZX 0.000000 -0.000000 -0.047242 -0.000000 0.000000 30 O 1 ZZY 1.189415 -0.000000 0.000000 -0.000000 0.000000 31 O 1 XYZ 0.000000 -0.000000 0.000000 -0.150423 0.000000 32 H 2 S 0.947444 -1.128224 0.000000 -0.000000 -0.293046 33 H 2 S 0.060695 -0.235182 0.000000 -0.000000 -0.160830 34 H 2 X 0.000000 -0.000000 0.012403 -0.048392 0.000000 35 H 2 Y 0.692162 -0.375011 0.000000 -0.000000 0.045218 36 H 2 Z 0.008917 0.566827 0.000000 -0.000000 -0.040848 37 H 2 X 0.000000 -0.000000 0.198315 -0.176579 0.000000 38 H 2 Y -0.235245 -0.067031 0.000000 -0.000000 -0.185318 39 H 2 Z -0.140904 -0.102748 0.000000 -0.000000 -0.029691 40 H 3 S -0.947444 -1.128224 0.000000 -0.000000 -0.293046 41 H 3 S -0.060695 -0.235182 0.000000 -0.000000 -0.160830 42 H 3 X 0.000000 -0.000000 0.012403 0.048392 0.000000 43 H 3 Y 0.692162 0.375011 0.000000 -0.000000 -0.045218 44 H 3 Z -0.008917 0.566827 0.000000 -0.000000 -0.040848 45 H 3 X 0.000000 -0.000000 0.198315 0.176579 0.000000 46 H 3 Y -0.235245 0.067031 0.000000 -0.000000 0.185318 47 H 3 Z 0.140904 -0.102748 0.000000 -0.000000 -0.029691 41 42 7.6360 7.8951 A1 B2 1 O 1 S 0.000657 0.000000 2 O 1 S 0.125574 0.000000 3 O 1 X 0.000000 0.000000 4 O 1 Y 0.000000 0.052671 5 O 1 Z 0.002772 0.000000 6 O 1 S -0.723134 0.000000 7 O 1 X 0.000000 0.000000 8 O 1 Y 0.000000 -0.897535 9 O 1 Z -0.072624 0.000000 10 O 1 XX -0.490783 0.000000 11 O 1 YY 1.151104 0.000000 12 O 1 ZZ -0.660321 0.000000 13 O 1 XY 0.000000 0.000000 14 O 1 XZ 0.000000 0.000000 15 O 1 YZ 0.000000 1.165958 16 O 1 XX 0.304391 0.000000 17 O 1 YY -0.800223 0.000000 18 O 1 ZZ 0.495832 0.000000 19 O 1 XY 0.000000 0.000000 20 O 1 XZ 0.000000 0.000000 21 O 1 YZ 0.000000 -0.894249 22 O 1 XXX 0.000000 0.000000 23 O 1 YYY 0.000000 0.041020 24 O 1 ZZZ 0.135819 0.000000 25 O 1 XXY 0.000000 0.127986 26 O 1 XXZ -0.008161 0.000000 27 O 1 YYX 0.000000 0.000000 28 O 1 YYZ -0.174060 0.000000 29 O 1 ZZX 0.000000 0.000000 30 O 1 ZZY 0.000000 -0.183020 31 O 1 XYZ 0.000000 0.000000 32 H 2 S 0.230195 -0.516483 33 H 2 S 0.185239 -0.547664 34 H 2 X 0.000000 0.000000 35 H 2 Y -0.143284 0.114088 36 H 2 Z -0.006716 -0.168139 37 H 2 X 0.000000 0.000000 38 H 2 Y 0.053672 -0.300112 39 H 2 Z -0.257342 0.256594 40 H 3 S 0.230195 0.516483 41 H 3 S 0.185239 0.547664 42 H 3 X 0.000000 0.000000 43 H 3 Y 0.143284 0.114088 44 H 3 Z -0.006716 0.168139 45 H 3 X 0.000000 0.000000 46 H 3 Y -0.053672 -0.300112 47 H 3 Z -0.257342 -0.256594 |
| ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 O : -0.524219 1 H : 0.262110 2 H : 0.262110 Sum of atomic charges: -0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 O s : 3.733861 s : 3.733861 pz : 1.595368 p : 4.768973 px : 1.929081 py : 1.244524 dz2 : 0.002896 d : 0.020332 dxz : 0.002348 dyz : 0.013679 dx2y2 : 0.001410 dxy : 0.000000 f0 : -0.000027 f : 0.001053 f+1 : 0.000024 f-1 : 0.000021 f+2 : 0.000485 f-2 : 0.000000 f+3 : 0.000170 f-3 : 0.000381 1 H s : 0.648830 s : 0.648830 pz : 0.030817 p : 0.089061 px : 0.034189 py : 0.024054 2 H s : 0.648830 s : 0.648830 pz : 0.030817 p : 0.089061 px : 0.034189 py : 0.024054 ------------------------ MULLIKEN OVERLAP CHARGES ------------------------ B( 0-O , 1-H ) : 0.7341 B( 0-O , 2-H ) : 0.7341 B( 1-H , 2-H ) : -0.0771 | --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 OXYGEN 8.524215 -0.524215 8.301426 -0.301426 2 HYDROGEN 0.737893 0.262107 0.849287 0.150713 3 HYDROGEN 0.737893 0.262107 0.849287 0.150713 ATOMIC MULLIKEN POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 1.999285 1.590590 1.258616 1.744103 1.931620 2 0.000357 0.204705 0.370692 0.127948 0.034190 3 0.000357 0.204705 0.370692 0.127948 0.034190 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 O 1 S 1.99741 1.96879 2 O 1 S 0.90056 0.37272 3 O 1 X 1.13943 0.77618 4 O 1 Y 0.80515 0.53260 5 O 1 Z 0.94747 0.63908 6 O 1 S 0.83589 0.33107 7 O 1 X 0.78965 0.52656 8 O 1 Y 0.43939 0.43037 9 O 1 Z 0.64788 0.51068 10 O 1 XX 0.00023 0.13625 11 O 1 YY 0.00037 0.14215 12 O 1 ZZ 0.00000 0.13617 13 O 1 XY 0.00019 0.00000 14 O 1 XZ 0.00206 0.00029 15 O 1 YZ 0.00000 0.00194 16 O 1 XX 0.00267 0.12684 17 O 1 YY 0.00104 0.14818 18 O 1 ZZ 0.00000 0.13791 19 O 1 XY 0.00215 0.00000 20 O 1 XZ 0.01162 0.00010 21 O 1 YZ 0.00000 0.03490 22 O 1 XXX 0.00017 0.25249 23 O 1 YYY 0.00048 0.20948 24 O 1 ZZZ 0.00002 0.22484 25 O 1 XXY -0.00003 0.07891 26 O 1 XXZ 0.00002 0.09752 27 O 1 YYX 0.00000 0.11954 28 O 1 YYZ 0.00038 0.13331 29 O 1 ZZX 0.00000 0.11893 30 O 1 ZZY 0.00000 0.11364 31 O 1 XYZ 0.00000 0.00000 32 H 2 S 0.49168 0.36423 33 H 2 S 0.15714 0.20445 34 H 2 X 0.00389 0.00793 35 H 2 Y 0.00978 0.01161 36 H 2 Z 0.00734 0.01064 37 H 2 X 0.03030 0.09503 38 H 2 Y 0.01427 0.06790 39 H 2 Z 0.02348 0.08750 40 H 3 S 0.49168 0.36423 41 H 3 S 0.15714 0.20445 42 H 3 X 0.00389 0.00793 43 H 3 Y 0.00978 0.01161 44 H 3 Z 0.00734 0.01064 45 H 3 X 0.03030 0.09503 46 H 3 Y 0.01427 0.06790 47 H 3 Z 0.02348 0.08750 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 1 7.7901196 2 0.3670476 0.4093996 3 0.3670476 -0.0385547 0.4093996 MULLIKEN SPHERICAL HARMONIC POPULATIONS ATOM S P D F G H I TOTAL 1 OXYGEN 3.73 4.77 0.02 0.00 0.00 0.00 0.00 8.52 2 HYDROGEN 0.65 0.09 0.00 0.00 0.00 0.00 0.00 0.74 3 HYDROGEN 0.65 0.09 0.00 0.00 0.00 0.00 0.00 0.74 |
| ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 O : 0.157134 1 H : -0.078567 2 H : -0.078567 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 O s : 3.253571 s : 3.253571 pz : 1.542599 p : 4.549396 px : 1.753823 py : 1.252974 dz2 : 0.000515 d : 0.037128 dxz : 0.000295 dyz : 0.028948 dx2y2 : 0.007371 dxy : -0.000000 f0 : 0.000278 f : 0.002771 f+1 : 0.000000 f-1 : 0.000640 f+2 : 0.001363 f-2 : 0.000000 f+3 : 0.000001 f-3 : 0.000489 1 H s : 0.695754 s : 0.695754 pz : 0.139774 p : 0.382813 px : 0.122941 py : 0.120098 2 H s : 0.695754 s : 0.695754 pz : 0.139774 p : 0.382813 px : 0.122941 py : 0.120098 --------------------------------- LOEWDIN BOND ORDERS (THRESH 0.05) --------------------------------- B( 0-O , 1-H ) : 1.3900 B( 0-O , 2-H ) : 1.3900 B( 1-H , 2-H ) : 0.1619 ------------------------------------------ LOEWDIN REDUCED ORBITAL POPULATIONS PER MO ------------------------------------------- THRESHOLD FOR PRINTING IS 0.1% 0 1 2 3 4 5 -20.55724 -1.34203 -0.70712 -0.57159 -0.49976 0.20939 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 O s 99.4 55.8 0.0 7.6 0.0 5.8 0 O pz 0.0 1.1 0.0 76.0 0.0 5.2 0 O px 0.0 0.0 0.0 0.0 87.7 0.0 0 O py 0.0 0.0 62.6 0.0 0.0 0.0 0 O dyz 0.0 0.0 1.4 0.0 0.0 0.0 0 O dx2y2 0.0 0.1 0.0 0.3 0.0 0.4 1 H s 0.0 14.6 16.0 4.2 0.0 35.5 1 H pz 0.1 2.3 1.3 3.3 0.0 2.8 1 H px 0.0 0.0 0.0 0.0 6.1 0.0 1 H py 0.2 4.7 0.6 0.5 0.0 6.1 2 H s 0.0 14.6 16.0 4.2 0.0 35.5 2 H pz 0.1 2.3 1.3 3.3 0.0 2.8 2 H px 0.0 0.0 0.0 0.0 6.1 0.0 2 H py 0.2 4.7 0.6 0.5 0.0 6.1 6 7 8 9 10 11 0.29238 0.69188 0.75472 0.82792 0.84744 0.89294 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 O s 0.0 1.9 0.0 7.3 0.0 0.0 0 O pz 0.0 3.9 0.0 18.1 0.0 0.0 0 O px 0.0 0.0 0.0 0.0 0.0 13.2 0 O py 11.9 0.0 3.0 0.0 0.0 0.0 0 O dz2 0.0 2.8 0.0 3.6 0.0 0.0 0 O dxz 0.0 0.0 0.0 0.0 0.0 7.9 0 O dyz 1.6 0.0 14.7 0.0 0.0 0.0 0 O dx2y2 0.0 6.0 0.0 0.6 0.0 0.0 0 O dxy 0.0 0.0 0.0 0.0 9.1 0.0 0 O f0 0.0 0.2 0.0 0.0 0.0 0.0 0 O f-1 0.0 0.0 0.6 0.0 0.0 0.0 0 O f+2 0.0 0.3 0.0 0.3 0.0 0.0 0 O f-2 0.0 0.0 0.0 0.0 0.2 0.0 0 O f+3 0.0 0.0 0.0 0.0 0.0 0.2 0 O f-3 0.0 0.0 0.2 0.0 0.0 0.0 1 H s 30.4 10.4 23.1 9.1 0.0 0.0 1 H pz 5.1 6.9 17.1 25.2 0.0 0.0 1 H px 0.0 0.0 0.0 0.0 45.3 39.4 1 H py 7.7 25.2 0.5 0.8 0.0 0.0 2 H s 30.4 10.4 23.1 9.1 0.0 0.0 2 H pz 5.1 6.9 17.1 25.2 0.0 0.0 2 H px 0.0 0.0 0.0 0.0 45.3 39.4 2 H py 7.7 25.2 0.5 0.8 0.0 0.0 12 13 14 15 16 17 1.08654 1.22820 1.24879 1.39850 1.61402 1.63403 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 O s 0.0 0.0 13.8 0.0 42.7 29.8 0 O pz 0.0 0.0 63.8 0.0 13.3 3.7 0 O px 0.0 92.0 0.0 0.0 0.0 0.0 0 O py 26.3 0.0 0.0 49.4 0.0 0.0 0 O dz2 0.0 0.0 7.5 0.0 2.6 6.1 0 O dxz 0.0 6.9 0.0 0.0 0.0 0.0 0 O dyz 0.5 0.0 0.0 25.8 0.0 0.0 0 O dx2y2 0.0 0.0 5.1 0.0 0.2 53.1 0 O f+2 0.0 0.0 0.7 0.0 0.0 0.2 0 O f+3 0.0 0.1 0.0 0.0 0.0 0.0 0 O f-3 0.2 0.0 0.0 0.6 0.0 0.0 1 H s 4.0 0.0 4.4 1.1 2.4 0.4 1 H pz 11.7 0.0 0.2 8.0 5.8 0.8 1 H px 0.0 0.5 0.0 0.0 0.0 0.0 1 H py 20.7 0.0 0.0 2.9 12.3 2.3 2 H s 4.0 0.0 4.4 1.1 2.4 0.4 2 H pz 11.7 0.0 0.2 8.0 5.8 0.8 2 H px 0.0 0.5 0.0 0.0 0.0 0.0 2 H py 20.7 0.0 0.0 2.9 12.3 2.3 18 19 20 21 22 23 1.64577 2.05522 2.07876 2.17992 2.77460 3.19288 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 O s 0.0 0.0 0.0 0.7 28.7 0.0 0 O pz 0.0 0.0 0.0 5.4 4.1 0.0 0 O px 0.0 6.3 0.0 0.0 0.0 0.0 0 O py 25.7 0.0 0.0 0.0 0.0 10.8 0 O dz2 0.0 0.0 0.0 72.4 0.7 0.0 0 O dxz 0.0 84.3 0.0 0.0 0.0 0.0 0 O dyz 15.3 0.0 0.0 0.0 0.0 35.1 0 O dx2y2 0.0 0.0 0.0 7.0 23.7 0.0 0 O dxy 0.0 0.0 88.6 0.0 0.0 0.0 0 O f0 0.0 0.0 0.0 0.0 2.8 0.0 0 O f-1 0.0 0.0 0.0 0.0 0.0 3.0 0 O f+2 0.0 0.0 0.0 0.2 11.7 0.0 0 O f-2 0.0 0.0 0.2 0.0 0.0 0.0 0 O f+3 0.0 0.4 0.0 0.0 0.0 0.0 0 O f-3 0.1 0.0 0.0 0.0 0.0 5.9 1 H s 3.5 0.0 0.0 0.1 11.9 14.3 1 H pz 7.8 0.0 0.0 5.6 1.4 1.0 1 H px 0.0 4.4 5.6 0.0 0.0 0.0 1 H py 18.2 0.0 0.0 1.4 0.9 7.4 2 H s 3.5 0.0 0.0 0.1 11.9 14.3 2 H pz 7.8 0.0 0.0 5.6 1.4 1.0 2 H px 0.0 4.4 5.6 0.0 0.0 0.0 2 H py 18.2 0.0 0.0 1.4 0.9 7.4 24 25 26 27 28 29 3.93860 3.94437 3.98827 4.23144 4.52566 4.64143 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 O s 0.0 0.0 0.0 0.2 0.0 2.3 0 O pz 0.0 0.0 0.0 0.1 0.0 2.9 0 O px 0.0 0.0 0.4 0.0 0.0 0.0 0 O py 0.7 0.0 0.0 0.0 5.3 0.0 0 O dz2 0.0 0.0 0.0 4.2 0.0 0.2 0 O dxz 0.0 0.0 0.9 0.0 0.0 0.0 0 O dyz 0.5 0.0 0.0 0.0 8.4 0.0 0 O dx2y2 0.0 0.0 0.0 1.3 0.0 4.4 0 O dxy 0.0 1.8 0.0 0.0 0.0 0.0 0 O f0 0.0 0.0 0.0 11.2 0.0 0.3 0 O f+1 0.0 0.0 1.1 0.0 0.0 0.0 0 O f-1 16.0 0.0 0.0 0.0 5.3 0.0 0 O f+2 0.0 0.0 0.0 0.3 0.0 9.2 0 O f-2 0.0 16.4 0.0 0.0 0.0 0.0 0 O f+3 0.0 0.0 10.8 0.0 0.0 0.0 0 O f-3 0.8 0.0 0.0 0.0 9.3 0.0 1 H s 0.1 0.0 0.0 0.0 1.4 0.6 1 H pz 26.4 0.0 0.0 31.9 15.6 7.4 1 H px 0.0 40.9 43.4 0.0 0.0 0.0 1 H py 14.5 0.0 0.0 9.4 18.8 32.4 2 H s 0.1 0.0 0.0 0.0 1.4 0.6 2 H pz 26.4 0.0 0.0 31.9 15.6 7.4 2 H px 0.0 40.9 43.4 0.0 0.0 0.0 2 H py 14.5 0.0 0.0 9.4 18.8 32.4 30 31 32 33 34 35 5.45433 5.64242 5.92872 5.93716 6.10329 6.57342 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 O pz 0.0 0.1 0.0 0.0 0.0 0.0 0 O px 0.0 0.0 0.1 0.0 0.0 0.0 0 O py 0.0 0.0 0.0 1.3 0.0 2.1 0 O dz2 0.0 0.9 0.0 0.0 0.0 0.0 0 O dxz 0.0 0.0 0.9 0.0 0.0 0.0 0 O dyz 0.0 0.0 0.0 1.0 0.0 5.1 0 O dx2y2 0.0 0.2 0.0 0.0 0.0 0.0 0 O dxy 0.0 0.0 0.0 0.0 1.9 0.0 0 O f0 0.0 67.6 0.0 0.0 0.0 0.0 0 O f+1 87.6 0.0 11.1 0.0 0.0 0.0 0 O f-1 0.0 0.0 0.0 8.9 0.0 64.7 0 O f+2 0.0 23.8 0.0 0.0 0.0 0.0 0 O f-2 0.0 0.0 0.0 0.0 82.0 0.0 0 O f+3 12.4 0.0 75.7 0.0 0.0 0.0 0 O f-3 0.0 0.0 0.0 77.5 0.0 5.1 1 H s 0.0 0.1 0.0 1.4 0.0 4.0 1 H pz 0.0 1.7 0.0 4.1 0.0 0.5 1 H px 0.0 0.0 6.0 0.0 8.1 0.0 1 H py 0.0 1.9 0.0 0.1 0.0 7.0 2 H s 0.0 0.1 0.0 1.4 0.0 4.0 2 H pz 0.0 1.7 0.0 4.1 0.0 0.5 2 H px 0.0 0.0 6.0 0.0 8.1 0.0 2 H py 0.0 1.9 0.0 0.1 0.0 7.0 36 37 38 39 40 41 6.82932 7.43021 7.46626 7.47007 7.63598 7.89511 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 O s 3.1 0.0 0.0 0.5 0.5 0.0 0 O pz 1.9 0.0 0.0 0.3 0.0 0.0 0 O px 0.0 0.2 0.0 0.0 0.0 0.0 0 O py 0.0 0.0 0.0 0.0 0.0 0.9 0 O dz2 0.1 0.0 0.0 67.4 31.5 0.0 0 O dxz 0.0 98.9 0.0 0.0 0.0 0.0 0 O dyz 0.0 0.0 0.0 0.0 0.0 90.6 0 O dx2y2 4.2 0.0 0.0 29.3 64.3 0.0 0 O dxy 0.0 0.0 98.6 0.0 0.0 0.0 0 O f0 17.0 0.0 0.0 0.0 0.9 0.0 0 O f+1 0.0 0.1 0.0 0.0 0.0 0.0 0 O f-1 0.0 0.0 0.0 0.0 0.0 1.3 0 O f+2 51.5 0.0 0.0 1.1 0.5 0.0 0 O f-2 0.0 0.0 1.2 0.0 0.0 0.0 0 O f+3 0.0 0.4 0.0 0.0 0.0 0.0 0 O f-3 0.0 0.0 0.0 0.0 0.0 0.3 1 H s 6.2 0.0 0.0 0.2 0.1 0.6 1 H pz 4.1 0.0 0.0 0.1 0.3 1.4 1 H px 0.0 0.1 0.1 0.0 0.0 0.0 1 H py 0.8 0.0 0.0 0.4 0.7 1.5 2 H s 6.2 0.0 0.0 0.2 0.1 0.6 2 H pz 4.1 0.0 0.0 0.1 0.3 1.4 2 H px 0.0 0.1 0.1 0.0 0.0 0.0 2 H py 0.8 0.0 0.0 0.4 0.7 1.5 | --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 OXYGEN 8.524215 -0.524215 8.301426 -0.301426 2 HYDROGEN 0.737893 0.262107 0.849287 0.150713 3 HYDROGEN 0.737893 0.262107 0.849287 0.150713 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 O 1 S 1.99741 1.96879 2 O 1 S 0.90056 0.37272 3 O 1 X 1.13943 0.77618 4 O 1 Y 0.80515 0.53260 5 O 1 Z 0.94747 0.63908 6 O 1 S 0.83589 0.33107 7 O 1 X 0.78965 0.52656 8 O 1 Y 0.43939 0.43037 9 O 1 Z 0.64788 0.51068 10 O 1 XX 0.00023 0.13625 11 O 1 YY 0.00037 0.14215 12 O 1 ZZ 0.00000 0.13617 13 O 1 XY 0.00019 0.00000 14 O 1 XZ 0.00206 0.00029 15 O 1 YZ 0.00000 0.00194 16 O 1 XX 0.00267 0.12684 17 O 1 YY 0.00104 0.14818 18 O 1 ZZ 0.00000 0.13791 19 O 1 XY 0.00215 0.00000 20 O 1 XZ 0.01162 0.00010 21 O 1 YZ 0.00000 0.03490 22 O 1 XXX 0.00017 0.25249 23 O 1 YYY 0.00048 0.20948 24 O 1 ZZZ 0.00002 0.22484 25 O 1 XXY -0.00003 0.07891 26 O 1 XXZ 0.00002 0.09752 27 O 1 YYX 0.00000 0.11954 28 O 1 YYZ 0.00038 0.13331 29 O 1 ZZX 0.00000 0.11893 30 O 1 ZZY 0.00000 0.11364 31 O 1 XYZ 0.00000 0.00000 32 H 2 S 0.49168 0.36423 33 H 2 S 0.15714 0.20445 34 H 2 X 0.00389 0.00793 35 H 2 Y 0.00978 0.01161 36 H 2 Z 0.00734 0.01064 37 H 2 X 0.03030 0.09503 38 H 2 Y 0.01427 0.06790 39 H 2 Z 0.02348 0.08750 40 H 3 S 0.49168 0.36423 41 H 3 S 0.15714 0.20445 42 H 3 X 0.00389 0.00793 43 H 3 Y 0.00978 0.01161 44 H 3 Z 0.00734 0.01064 45 H 3 X 0.03030 0.09503 46 H 3 Y 0.01427 0.06790 47 H 3 Z 0.02348 0.08750 |
| ***************************** * MAYER POPULATION ANALYSIS * ***************************** NA - Mulliken gross atomic population ZA - Total nuclear charge QA - Mulliken gross atomic charge VA - Mayer's total valence BVA - Mayer's bonded valence FA - Mayer's free valence ATOM NA ZA QA VA BVA FA 0 O 8.5242 8.0000 -0.5242 1.9761 1.9761 0.0000 1 H 0.7379 1.0000 0.2621 0.9924 0.9924 0.0000 2 H 0.7379 1.0000 0.2621 0.9924 0.9924 -0.0000 Mayer bond orders larger than 0.1 B( 0-O , 1-H ) : 0.9880 B( 0-O , 2-H ) : 0.9880 | ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 OXYGEN 1.976 1.976 -0.000 2 HYDROGEN 0.992 0.992 -0.000 3 HYDROGEN 0.992 0.992 -0.000 BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 0.953 0.988 1 3 0.953 0.988 |
| *************************************** * ORCA property calculations * *************************************** ------------- DIPOLE MOMENT ------------- X Y Z Electronic contribution: -0.00000 0.00000 -0.18488 Nuclear contribution : 0.00000 0.00000 0.96530 ----------------------------------------- Total Dipole Moment : -0.00000 0.00000 0.78042 ----------------------------------------- Magnitude (a.u.) : 0.78042 Magnitude (Debye) : 1.98366 ------------------------ QUADRUPOLE MOMENT (A.U.) ------------------------ XX YY ZZ XY XZ YZ NUC 0.00000 4.07857 2.01432 0.00000 0.00000 0.00000 EL -5.31457 -7.14431 -6.30374 -0.00000 0.00000 0.00000 TOT -5.31457 -3.06573 -4.28941 -0.00000 0.00000 0.00000 ----------------------------------------- ELECTRIC AND MAGNETIC HYPERFINE STRUCTURE ----------------------------------------- ----------------------------------------------------------- Nucleus 1H : A:ISTP= 1 I= 1.0 P=533.5514 MHz/au**3 Q:ISTP= 2 I= 1.0 Q= 0.0029 barn ----------------------------------------------------------- Tensor is right-handed. Raw EFG matrix (all values in a.u.**-3): -0.2875 0.0000 -0.0000 0.0000 0.2485 -0.3490 -0.0000 -0.3490 0.0391 V(El) 1.1473 1.1271 -2.2744 V(Nuc) -1.3679 -1.4147 2.7825 ---------- ---------- ---------- V(Tot) -0.2206 -0.2875 0.5081 Orientation: X -0.0000000 1.0000000 -0.0000000 Y -0.5969166 -0.0000000 -0.8023033 Z -0.8023033 -0.0000000 0.5969166 Quadrupole tensor eigenvalues (in MHz;Q= 0.0029 I= 1.0) e**2qQ = 0.344 MHz e**2qQ/(4I*(2I-1))= 0.086 MHz eta = 0.132 NOTE: the diagonal representation of the SH term I*Q*I = e**2qQ/(4I(2I-1))*[-(1-eta),-(1+eta),2] RHO(0)= 0.404705854 a.u.**-3 ----------------------------------------------------------- Nucleus 2H : A:ISTP= 1 I= 1.0 P=533.5514 MHz/au**3 Q:ISTP= 2 I= 1.0 Q= 0.0029 barn ----------------------------------------------------------- Tensor is right-handed. Raw EFG matrix (all values in a.u.**-3): -0.2875 -0.0000 -0.0000 -0.0000 0.2485 0.3490 -0.0000 0.3490 0.0391 V(El) 1.1473 1.1271 -2.2744 V(Nuc) -1.3679 -1.4147 2.7825 ---------- ---------- ---------- V(Tot) -0.2206 -0.2875 0.5081 Orientation: X 0.0000000 1.0000000 -0.0000000 Y -0.5969166 0.0000000 0.8023033 Z 0.8023033 -0.0000000 0.5969166 Quadrupole tensor eigenvalues (in MHz;Q= 0.0029 I= 1.0) e**2qQ = 0.344 MHz e**2qQ/(4I*(2I-1))= 0.086 MHz eta = 0.132 NOTE: the diagonal representation of the SH term I*Q*I = e**2qQ/(4I(2I-1))*[-(1-eta),-(1+eta),2] RHO(0)= 0.404705854 a.u.**-3 ----------------------------------------------------------- Nucleus 0O : A:ISTP= 17 I= 2.5 P=-72.3588 MHz/au**3 Q:ISTP= 17 I= 2.5 Q= -0.0260 barn ----------------------------------------------------------- Tensor is right-handed. Raw EFG matrix (all values in a.u.**-3): -1.8027 0.0000 0.0000 0.0000 1.6156 -0.0000 0.0000 -0.0000 0.1870 V(El) 0.1487 1.3110 -1.4598 V(Nuc) 0.0383 0.3046 -0.3429 ---------- ---------- ---------- V(Tot) 0.1870 1.6156 -1.8027 Orientation: X 0.0000000 0.0000000 1.0000000 Y 0.0000000 -1.0000000 0.0000000 Z 1.0000000 0.0000000 -0.0000000 Quadrupole tensor eigenvalues (in MHz;Q=-0.0260 I= 2.5) e**2qQ = 11.028 MHz e**2qQ/(4I*(2I-1))= 0.276 MHz eta = 0.792 NOTE: the diagonal representation of the SH term I*Q*I = e**2qQ/(4I(2I-1))*[-(1-eta),-(1+eta),2] RHO(0)= 290.868639651 a.u.**-3 --------- ORCA_2AIM --------- Writing the output wfn file ... done Timings for individual modules: Sum of individual times ... 9.403 sec (= 0.157 min) GTO integral calculation ... 2.454 sec (= 0.041 min) 26.1 % SCF iterations ... 3.717 sec (= 0.062 min) 39.5 % SCF-level EPR/NMR calculation ... 3.232 sec (= 0.054 min) 34.4 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 0 minutes 13 seconds 527 msec | --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE -0.000000 0.000000 0.122633 -0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 0.000000 1.983610 1.983610 QXX QYY QZZ QXY QXZ QYZ (BUCKINGHAMS) -2.201813 2.335398 -0.133586 0.000000 -0.000000 0.000000 OXXX OXXY OXXZ OXYY OYYY OYYZ 0.000000 -0.000000 -0.938637 -0.000000 0.000000 2.259223 OXZZ OYZZ OZZZ OXYZ (X10**34 ESU-CM**3) -0.000000 -0.000000 -1.320585 0.000000 ---------------- ELECTRON DENSITY ---------------- POINT X Y Z DENSITY (BOHR) (A.U.) 1 0.00000 0.00000 0.00000 290.868653 2 -0.00000 -1.42804 1.09577 0.404703 3 0.00000 1.42804 1.09577 0.404703 ----------------------- ELECTROSTATIC POTENTIAL ----------------------- THE CONTRIBUTION FROM EACH NUCLEUS AT ITS OWN POSITION IS NEGLECTED POINT X Y Z ELECTRONIC NUCLEAR TOTAL (BOHR) (A.U.) 1 0.00000 0.00000 0.00000 -23.436535 1.111111 -22.325424 2 -0.00000 -1.42804 1.09577 -5.809011 4.794576 -1.014435 3 0.00000 1.42804 1.09577 -5.809011 4.794576 -1.014435 ----------------------- ELECTRIC FIELD/GRADIENT ----------------------- THE CONTRIBUTION FROM EACH NUCLEUS AT ITS OWN POSITION IS NEGLECTED POINT 2 X Y Z (BOHR) -0.000000 -1.428036 1.095771 EFX EFY EFZ /EF/ (A.U.) 0.000000 0.003690 -0.005265 0.006429 EFGXX EFGYY EFGZZ EFGXY EFGXZ EFGYZ 0.287541 -0.248477 -0.039064 0.000000 -0.000000 0.348968 2 -0.00000 -1.42804 1.09577 0.404703 POINT 3 X Y Z (BOHR) 0.000000 1.428036 1.095771 EFX EFY EFZ /EF/ (A.U.) 0.000000 -0.003690 -0.005265 0.006429 EFGXX EFGYY EFGZZ EFGXY EFGXZ EFGYZ 0.287541 -0.248477 -0.039064 -0.000000 -0.000000 -0.348968 3 0.00000 1.42804 1.09577 0.404703 POINT 1 X Y Z (BOHR) 0.000000 0.000000 0.000000 EFX EFY EFZ /EF/ (A.U.) 0.000000 -0.000000 -0.082321 0.082321 EFGXX EFGYY EFGZZ EFGXY EFGXZ EFGYZ 1.802736 -1.615499 -0.187237 -0.000000 0.000000 -0.000000 1 0.00000 0.00000 0.00000 290.868653 ---------------------------- CUMULATIVE ATOMIC MULTIPOLES ---------------------------- NUMBER OF CENTERS= 3 ALL VALUES ARE GIVEN IN A.U. CHARGES COORDINATES X Y Z O -0.524215E+00 0.000000E+00 0.000000E+00 0.000000E+00 H 0.262107E+00 -0.174884E-15 -0.142804E+01 0.109577E+01 H 0.262107E+00 0.000000E+00 0.142804E+01 0.109577E+01 DIPOLES X Y Z O 6.254251E-17 -4.773959E-15 1.281605E-02 H -2.708154E-17 -8.927724E-02 9.658548E-02 H -1.289392E-18 8.927724E-02 9.658548E-02 QUADRUPOLES XX XY YY XZ YZ O -4.499521E+00 -3.793595E-17 -4.256939E+00 3.146509E-17 -3.774758E-15 H -4.075290E-01 -4.411211E-18 -1.938878E-01 8.676515E-18 -6.798005E-02 H -4.075290E-01 4.210759E-18 -1.938878E-01 -3.014628E-19 6.798005E-02 ZZ O -4.437070E+00 H -3.568829E-01 H -3.568829E-01 OCTUPOLES XXX XXY XYY YYY XXZ O 4.019301E-17 1.065814E-14 8.675635E-17 -2.842171E-14 1.566029E-02 H -8.542891E-17 -1.082558E-03 7.771606E-18 4.993221E-01 2.929120E-02 H -3.998563E-18 1.082558E-03 -1.137231E-17 -4.993221E-01 2.929120E-02 XYZ YYZ XZZ YZZ ZZZ O -3.121898E-17 -4.564820E-01 7.166405E-17 -7.105427E-15 -2.019538E-01 H -6.920421E-18 -1.885041E-01 -1.264279E-17 1.359938E-01 -2.057309E-02 H -4.776651E-19 -1.885041E-01 -1.103235E-18 -1.359938E-01 -2.057309E-02 HEXADECAPOLES XXXX XXXY XXYY XYYY YYYY O -1.161767E+01 -4.969722E-17 -3.643234E+00 -1.026047E-16 -1.061359E+01 H -9.747629E-01 2.068537E-17 -1.244125E-01 7.249205E-17 1.133490E+00 H -9.747629E-01 8.415053E-18 -1.244125E-01 3.299720E-17 1.133490E+00 XXXZ XXYZ XYYZ YYYZ XXZZ O 3.946823E-17 1.332268E-14 5.096992E-17 -1.776357E-14 -3.803263E+00 H 4.813306E-18 -7.688607E-02 -2.392879E-17 -6.186827E-01 -2.646073E-01 H 1.764316E-18 7.688607E-02 1.673176E-18 6.186827E-01 -2.646073E-01 XYZZ YYZZ XZZZ YZZZ ZZZZ O -4.657104E-17 -3.900211E+00 7.462137E-17 3.197442E-14 -1.136681E+01 H 1.895444E-17 1.764375E-01 -5.801989E-18 -4.038876E-01 -4.786692E-01 H 3.438541E-18 1.764375E-01 -5.404563E-19 4.038876E-01 -4.786692E-01 PROCESSING $STONE INPUT... BIGEXP 0.00 RADIAL GRID 100 ANGULAR GRID 590 BECKE SMOOTHING PARAMETER 2 BRAGG-SLATER RADII WILL BE USED FOR SMOOTHING STONE INPUT KEYWORD=ATOMS THE NUMBER OF "BOUNDARY" CORE MOS IS 0 THE NUMBER OF MOS WITH ZERO OCCUPATION NUMBER IS 0 TOTAL ELECTRON CHARGE = -10.0000000000 --------------------------------------------- DISTRIBUTED MULTIPOLAR ANALYSIS (A. J. STONE) --------------------------------------------- NET CHARGES AT POINTS COORDINATES --------------------- ----------- # NAME CHARGE X Y Z 1 ZOXYGEN 8.00000 0.00000 0.00000 0.00000 2 ZHYDROGEN 1.00000 -0.00000 -1.42804 1.09577 3 ZHYDROGEN 1.00000 0.00000 1.42804 1.09577 4 OXYGEN -8.50779 0.00000 0.00000 0.00000 5 HYDROGEN -0.74610 -0.00000 -1.42804 1.09577 6 HYDROGEN -0.74610 0.00000 1.42804 1.09577 THE DISTRIBUTED MULTIPOLE ANALYSIS IS FOR THE -ELECTRONIC- PART ONLY OF THE FOLLOWING MOMENTS. ALL QUANTITIES ARE IN ATOMIC UNITS FIRST MOMENTS AT POINTS ----------------------- NAME X Y Z OXYGEN 0.00000 0.00000 0.01638 HYDROGEN -0.00000 -0.14541 0.10380 HYDROGEN 0.00000 0.14541 0.10380 SECOND MOMENTS AT POINTS ------------------------ NAME XX YY ZZ XY XZ YZ OXYGEN -4.39274 -4.08542 -4.25642 -0.00000 0.00000 0.00000 HYDROGEN -0.46092 -0.42321 -0.45316 -0.00000 0.00000 0.01087 HYDROGEN -0.46092 -0.42321 -0.45316 -0.00000 0.00000 -0.01087 THIRD MOMENTS AT POINTS ----------------------- NAME XXX YYY ZZZ XXY XXZ XYY YYZ XZZ YZZ XYZ OXYGEN 0.00000 0.00000 -0.05369 -0.00000 0.03103 0.00000 -0.30365 0.00000 -0.00000 -0.00000 HYDROGEN -0.00000 -0.22129 0.20661 -0.11062 0.08011 -0.00000 0.03953 -0.00000 -0.08937 0.00000 HYDROGEN 0.00000 0.22129 0.20661 0.11062 0.08011 0.00000 0.03953 0.00000 0.08937 -0.00000 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 94.74% AN AIMPAC INPUT FILE IS BEING WRITTEN TO FILE 7 580000 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Sun Aug 20 18:09:50 2017 DDI: 263624 bytes (0.3 MB / 0 MWords) used by master data server. |
| Name h2o-2dfp Run Type SinglePoint Method HFGTO Basis Set Gauss GTO 5 MOL ORBITALS 64 PRIMITIVES 3 NUCLEI O 1 (CENTRE 1) 0.00000000 0.00000000 0.00000000 CHARGE = 8.0 H 2 (CENTRE 2) 0.00000000 -1.42803600 1.09577060 CHARGE = 1.0 H 3 (CENTRE 3) 0.00000000 1.42803600 1.09577060 CHARGE = 1.0 CENTRE ASSIGNMENTS 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 CENTRE ASSIGNMENTS 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 CENTRE ASSIGNMENTS 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 CENTRE ASSIGNMENTS 3 3 3 3 TYPE ASSIGNMENTS 1 1 1 1 1 1 1 1 1 4 2 3 4 2 3 4 2 3 1 4 TYPE ASSIGNMENTS 2 3 5 6 7 8 9 10 5 6 7 8 9 10 11 12 13 14 15 17 TYPE ASSIGNMENTS 16 18 19 20 1 1 1 1 4 2 3 4 2 3 1 1 1 1 4 2 TYPE ASSIGNMENTS 3 4 2 3 EXPONENTS 5.4846717E+03 8.2523495E+02 1.8804696E+02 5.2964500E+01 1.6897570E+01 EXPONENTS 5.7996353E+00 1.5539616E+01 3.5999336E+00 1.0137618E+00 1.5539616E+01 EXPONENTS 1.5539616E+01 1.5539616E+01 3.5999336E+00 3.5999336E+00 3.5999336E+00 EXPONENTS 1.0137618E+00 1.0137618E+00 1.0137618E+00 2.7000580E-01 2.7000580E-01 EXPONENTS 2.7000580E-01 2.7000580E-01 2.5840000E+00 2.5840000E+00 2.5840000E+00 EXPONENTS 2.5840000E+00 2.5840000E+00 2.5840000E+00 6.4600000E-01 6.4600000E-01 EXPONENTS 6.4600000E-01 6.4600000E-01 6.4600000E-01 6.4600000E-01 1.4000000E+00 EXPONENTS 1.4000000E+00 1.4000000E+00 1.4000000E+00 1.4000000E+00 1.4000000E+00 EXPONENTS 1.4000000E+00 1.4000000E+00 1.4000000E+00 1.4000000E+00 1.8731137E+01 EXPONENTS 2.8253937E+00 6.4012170E-01 1.6127780E-01 1.5000000E+00 1.5000000E+00 EXPONENTS 1.5000000E+00 3.7500000E-01 3.7500000E-01 3.7500000E-01 1.8731137E+01 EXPONENTS 2.8253937E+00 6.4012170E-01 1.6127780E-01 1.5000000E+00 1.5000000E+00 EXPONENTS 1.5000000E+00 3.7500000E-01 3.7500000E-01 3.7500000E-01 MO 1 OCC NO = 2.00000000 ORB. ENERGY = -20.55723519 -8.28125362E-01 -1.52416357E+00 -2.46639792E+00 -3.24214754E+00 -2.78077209E+00 -9.50793136E-01 1.35670221E-02 6.05358313E-03 -1.78763079E-02 -6.23044757E-03 5.07993206E-16 1.32948831E-15 -4.80022139E-03 3.91381169E-16 1.02429852E-15 -2.10755617E-03 1.71837449E-16 4.49722313E-16 2.04061801E-03 3.85557155E-04 1.03404659E-16 -9.21500392E-16 7.52835559E-04 -2.95936048E-04 -4.56899511E-04 7.04253991E-16 -1.06792152E-15 2.69801293E-14 3.45613051E-04 -4.29790507E-04 8.41774564E-05 -8.43434957E-16 2.08991852E-16 -9.08856973E-16 -3.74658408E-16 -1.23489587E-14 1.22719567E-03 5.55177727E-14 2.81668801E-03 -5.93198779E-16 -6.49827504E-03 1.71717400E-15 -1.84708967E-14 9.65614170E-16 1.40801072E-04 2.38825253E-04 2.71894165E-04 -3.70578353E-04 -2.22707403E-03 -2.79634407E-17 2.60466839E-03 1.28406632E-04 -1.40596166E-16 -2.62122700E-04 1.40801072E-04 2.38825253E-04 2.71894165E-04 -3.70578353E-04 -2.22707403E-03 7.93676926E-16 -2.60466839E-03 1.28406632E-04 -1.76174882E-16 2.62122700E-04 MO 2 OCC NO = 2.00000000 ORB. ENERGY = -1.34202974 1.76544023E-01 3.24929028E-01 5.25799394E-01 6.91177687E-01 5.92819296E-01 2.02694970E-01 2.93148077E-01 1.30802194E-01 -3.86260541E-01 -2.58579667E-01 1.73848972E-15 -2.19327368E-14 -1.99221587E-01 1.33941188E-15 -1.68979822E-14 -8.74690248E-02 5.88074081E-16 -7.41912585E-15 -1.07365923E-01 -6.18818874E-03 4.96790366E-17 -2.71685382E-15 3.80564385E-02 -2.91646633E-02 -8.89177515E-03 -8.45833044E-15 1.11563850E-15 -4.76362405E-15 1.10379676E-03 6.81585226E-04 -1.78538199E-03 5.35104753E-16 4.59861331E-16 -3.06429256E-15 2.75941463E-16 9.99275180E-16 5.11017273E-04 -4.98179803E-15 7.62947801E-03 -7.87536445E-16 -9.16252983E-03 -4.02879428E-17 1.98397249E-15 4.71065666E-16 -3.16928468E-02 -5.37570633E-02 -6.12005290E-02 -4.38439120E-03 2.33762975E-02 -1.54565352E-17 -3.38853321E-02 4.18530505E-03 7.32143096E-17 -6.72149269E-03 -3.16928468E-02 -5.37570633E-02 -6.12005290E-02 -4.38439120E-03 2.33762975E-02 -3.16611681E-16 3.38853321E-02 4.18530505E-03 1.33677101E-16 6.72149269E-03 MO 3 OCC NO = 2.00000000 ORB. ENERGY = -0.70712153 1.32180361E-16 2.43277768E-16 3.93671517E-16 5.17491978E-16 4.43850020E-16 1.51759849E-16 6.13778898E-15 2.73867144E-15 -8.08733156E-15 1.96899107E-14 -2.18569195E-15 1.57311122E+00 1.51700065E-14 -1.68395691E-15 1.21199673E+00 6.66045132E-15 -7.39347936E-16 5.32131956E-01 1.65210553E-14 5.26872202E-15 -4.15624234E-17 7.10605754E-02 4.00622920E-15 -1.23786356E-15 -2.76836564E-15 -5.08016651E-15 4.55690269E-16 2.08057033E-01 -3.50170718E-15 4.27802554E-15 -7.76318358E-16 -9.73276956E-16 -5.90063625E-17 3.30956416E-02 1.02836501E-17 1.08165429E-02 5.87231331E-16 -3.48023302E-02 -7.92291838E-15 -2.22679717E-17 6.16122439E-15 -8.58297860E-18 2.35270156E-03 3.73712008E-15 -5.22390960E-02 -8.86073885E-02 -1.00876401E-01 -2.77359133E-02 3.09992167E-02 -2.89446149E-16 -1.92799758E-02 6.52788758E-03 7.16366929E-17 -6.13893218E-03 5.22390960E-02 8.86073885E-02 1.00876401E-01 2.77359133E-02 -3.09992167E-02 -2.84316180E-17 -1.92799758E-02 -6.52788758E-03 -1.70634802E-19 -6.13893218E-03 MO 4 OCC NO = 2.00000000 ORB. ENERGY = -0.57159297 5.76615838E-02 1.06126064E-01 1.71732949E-01 2.25747660E-01 1.93622525E-01 6.62028247E-02 1.01831134E-01 4.54368860E-02 -1.34175702E-01 1.73603578E+00 -1.35650074E-12 5.35007460E-14 1.33752126E+00 -1.04511013E-12 4.12194184E-14 5.87243994E-01 -4.58859734E-13 1.80975485E-14 -7.84558853E-02 1.06462819E-01 -8.76277259E-14 8.64035453E-15 -4.58048052E-02 2.97214074E-03 4.28326645E-02 -3.02303956E-14 -5.31566202E-14 -1.09231026E-14 -1.36792908E-02 -4.98153746E-03 1.86608282E-02 1.31060769E-15 -2.21429058E-14 2.40952464E-15 1.31996079E-14 4.05282648E-15 3.72102738E-03 -1.48752182E-14 -3.13022671E-02 -3.03031347E-14 2.01391850E-02 -9.29568913E-15 2.71673871E-15 4.83141025E-15 3.09087218E-02 5.24270389E-02 5.96863430E-02 1.44833384E-02 2.88971264E-03 -1.50691574E-14 2.13274460E-02 6.66515150E-03 -8.77698807E-15 4.87039738E-03 3.09087218E-02 5.24270389E-02 5.96863430E-02 1.44833384E-02 2.88971264E-03 -1.48453266E-14 -2.13274460E-02 6.66515150E-03 -8.93394595E-15 -4.87039738E-03 MO 5 OCC NO = 2.00000000 ORB. ENERGY = -0.49975558 -3.68461646E-14 -6.78153142E-14 -1.09738583E-13 -1.44254370E-13 -1.23726178E-13 -4.23040786E-14 -6.45908780E-14 -2.88203445E-14 8.51068436E-14 -1.08319301E-12 -1.98817985E+00 1.49960888E-16 -8.34541368E-13 -1.53178457E+00 1.15536718E-16 -3.66408685E-13 -6.72536068E-01 5.07268525E-17 5.18736075E-14 -6.72209958E-14 -1.31395488E-01 -1.17034540E-16 3.10563478E-14 -2.71622444E-15 -2.83401234E-14 3.27738400E-16 -7.30221865E-02 -1.36675673E-16 9.46064938E-15 2.40595235E-15 -1.18666017E-14 -1.33990827E-15 -3.06000685E-02 1.26053503E-16 1.95554395E-02 5.51345888E-17 -1.44050364E-15 -3.40250661E-16 1.65332547E-14 -4.07821003E-02 -1.22117438E-14 -1.78842180E-02 1.74846895E-16 3.65632005E-15 -1.98573804E-14 -3.36818735E-14 -3.83456304E-14 -1.03608903E-14 -1.87083751E-15 -2.26909454E-02 -1.28663492E-14 -4.84803594E-15 -1.29938613E-02 -3.69502313E-15 -1.99649313E-14 -3.38643002E-14 -3.85533167E-14 -1.03804456E-14 -1.66721348E-15 -2.26909454E-02 1.32970525E-14 -4.84185244E-15 -1.29938613E-02 3.53973101E-15 END DATA THE SCF ENERGY = -76.028435608315 THE VIRIAL(-V/T)= 2.00128535 | Water, 6-31G(2df,p) basis GAUSSIAN 5 MOL ORBITALS 64 PRIMITIVES 3 NUCLEI O 1 (CENTRE 1) 0.00000000 0.00000000 0.00000000 CHARGE = 8.0 H 2 (CENTRE 2) -0.00000000 -1.42803600 1.09577060 CHARGE = 1.0 H 3 (CENTRE 3) 0.00000000 1.42803600 1.09577060 CHARGE = 1.0 CENTRE ASSIGNMENTS 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 CENTRE ASSIGNMENTS 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 CENTRE ASSIGNMENTS 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 CENTRE ASSIGNMENTS 3 3 3 3 TYPE ASSIGNMENTS 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 1 2 TYPE ASSIGNMENTS 3 4 5 6 7 8 9 10 5 6 7 8 9 10 11 12 13 14 15 16 TYPE ASSIGNMENTS 17 18 19 20 1 1 1 1 2 3 4 2 3 4 1 1 1 1 2 3 TYPE ASSIGNMENTS 4 2 3 4 EXPONENTS 5.4846717E+03 8.2523495E+02 1.8804696E+02 5.2964500E+01 1.6897570E+01 EXPONENTS 5.7996353E+00 1.5539616E+01 3.5999336E+00 1.0137618E+00 1.5539616E+01 EXPONENTS 3.5999336E+00 1.0137618E+00 1.5539616E+01 3.5999336E+00 1.0137618E+00 EXPONENTS 1.5539616E+01 3.5999336E+00 1.0137618E+00 2.7000580E-01 2.7000580E-01 EXPONENTS 2.7000580E-01 2.7000580E-01 2.5840000E+00 2.5840000E+00 2.5840000E+00 EXPONENTS 2.5840000E+00 2.5840000E+00 2.5840000E+00 6.4600000E-01 6.4600000E-01 EXPONENTS 6.4600000E-01 6.4600000E-01 6.4600000E-01 6.4600000E-01 1.4000000E+00 EXPONENTS 1.4000000E+00 1.4000000E+00 1.4000000E+00 1.4000000E+00 1.4000000E+00 EXPONENTS 1.4000000E+00 1.4000000E+00 1.4000000E+00 1.4000000E+00 1.8731137E+01 EXPONENTS 2.8253937E+00 6.4012170E-01 1.6127780E-01 1.5000000E+00 1.5000000E+00 EXPONENTS 1.5000000E+00 3.7500000E-01 3.7500000E-01 3.7500000E-01 1.8731137E+01 EXPONENTS 2.8253937E+00 6.4012170E-01 1.6127780E-01 1.5000000E+00 1.5000000E+00 EXPONENTS 1.5000000E+00 3.7500000E-01 3.7500000E-01 3.7500000E-01 MO 1 OCC NO = 2.00000000 ORB. ENERGY = -20.55722006 8.28125359E-01 1.52416356E+00 2.46639791E+00 3.24214752E+00 2.78077208E+00 9.50793130E-01 -1.35670364E-02 -6.05358953E-03 1.78763268E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 6.23032478E-03 4.80012678E-03 2.10751463E-03 -2.04062445E-03 0.00000000E+00 0.00000000E+00 -3.85554396E-04 -7.52724047E-04 2.96132097E-04 4.56591950E-04 0.00000000E+00 0.00000000E+00 0.00000000E+00 -3.45609689E-04 4.29799420E-04 -8.41897312E-05 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.22718605E-03 0.00000000E+00 -2.81667046E-03 6.49822860E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.40798675E-04 -2.38821186E-04 -2.71889535E-04 3.70579659E-04 0.00000000E+00 -2.60465114E-03 2.22706406E-03 0.00000000E+00 2.62125755E-04 -1.28407352E-04 -1.40798675E-04 -2.38821186E-04 -2.71889535E-04 3.70579659E-04 0.00000000E+00 2.60465114E-03 2.22706406E-03 0.00000000E+00 -2.62125755E-04 -1.28407352E-04 MO 2 OCC NO = 2.00000000 ORB. ENERGY = -1.34202654 1.76544049E-01 3.24929075E-01 5.25799469E-01 6.91177786E-01 5.92819380E-01 2.02694999E-01 2.93148055E-01 1.30802184E-01 -3.86260513E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -2.58578689E-01 -1.99220833E-01 -8.74686939E-02 -1.07365772E-01 0.00000000E+00 0.00000000E+00 -6.18794911E-03 3.80556713E-02 -2.91654131E-02 -8.89025820E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.10392523E-03 6.81310488E-04 -1.78523572E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 5.10835571E-04 0.00000000E+00 7.62962922E-03 -9.16213593E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -3.16927695E-02 -5.37569322E-02 -6.12003798E-02 -4.38451910E-03 0.00000000E+00 -3.38853390E-02 2.33763322E-02 0.00000000E+00 -6.72165474E-03 4.18517937E-03 -3.16927695E-02 -5.37569322E-02 -6.12003798E-02 -4.38451910E-03 0.00000000E+00 3.38853390E-02 2.33763322E-02 0.00000000E+00 6.72165474E-03 4.18517937E-03 MO 3 OCC NO = 2.00000000 ORB. ENERGY = -0.70712204 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -0.00000000E+00 -0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.57312720E+00 -1.21200905E+00 -5.32137361E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -7.10607534E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -2.08055019E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -3.30936574E-02 0.00000000E+00 -1.08162355E-02 0.00000000E+00 3.48019138E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -2.35320736E-03 0.00000000E+00 5.22386281E-02 8.86065949E-02 1.00875497E-01 2.77352819E-02 0.00000000E+00 1.92802134E-02 -3.09996170E-02 0.00000000E+00 6.13910248E-03 -6.52831983E-03 -5.22386281E-02 -8.86065949E-02 -1.00875497E-01 -2.77352819E-02 0.00000000E+00 1.92802134E-02 3.09996170E-02 0.00000000E+00 6.13910248E-03 6.52831983E-03 MO 4 OCC NO = 2.00000000 ORB. ENERGY = -0.57158165 -5.76619176E-02 -1.06126678E-01 -1.71733943E-01 -2.25748966E-01 -1.93623645E-01 -6.62032077E-02 -1.01831092E-01 -4.54368673E-02 1.34175646E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.73600360E+00 -1.33749646E+00 -5.87233107E-01 7.84565155E-02 0.00000000E+00 0.00000000E+00 -1.06463993E-01 4.58043920E-02 -2.97136308E-03 -4.28330289E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.36795224E-02 4.98165258E-03 -1.86611750E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -3.72190221E-03 0.00000000E+00 3.13029983E-02 -2.01372916E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -3.09089914E-02 -5.24274962E-02 -5.96868636E-02 -1.44838923E-02 0.00000000E+00 -2.13272650E-02 -2.88955315E-03 0.00000000E+00 -4.87067335E-03 -6.66674032E-03 -3.09089914E-02 -5.24274962E-02 -5.96868636E-02 -1.44838923E-02 0.00000000E+00 2.13272650E-02 -2.88955315E-03 0.00000000E+00 4.87067335E-03 -6.66674032E-03 MO 5 OCC NO = 2.00000000 ORB. ENERGY = -0.49975339 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -0.00000000E+00 -0.00000000E+00 0.00000000E+00 1.98818063E+00 1.53178517E+00 6.72536330E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.31395045E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 7.30217090E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.05998680E-02 0.00000000E+00 -1.95556871E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 4.07813842E-02 1.78856771E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.26909630E-02 0.00000000E+00 0.00000000E+00 1.29943387E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.26909630E-02 0.00000000E+00 0.00000000E+00 1.29943387E-02 0.00000000E+00 0.00000000E+00 END DATA RHF ENERGY = -76.0284356105 VIRIAL(-V/T) = 2.00128591 |
An image of data input, together with the content of the attached file, is provided at the beginning of the print output file.
Data input taken from standard input. AtFile(1): /home/barzaghi/src/pamoc/tests/gly/interfaces/gly-expgeo.xyz debug alpha-glycine at the experimental x-ray geometry (23 K) COORD ANGSTROM C1 0.2182 1.47356 0.33304 C2 0.73246 1.71712 -1.08363 N1 2.03095 1.04051 -1.31397 O1 1.05323 1.10421 1.19684 O2 -1.00741 1.67621 0.5394 H1 2.3379 1.18084 -2.29262 H2 2.75764 1.37745 -0.67714 H3 1.93566 0.03426 -1.14702 H4 0.87485 2.7781 -1.22321 H5 0.01335 1.35273 -1.81742 ENDThe next page of the print output file gives a list of the option values, as well as of the environment variables and command line arguments. In addition, a warning is reported because no interface data file has been provided.
../newp2/pamoc.exe was invoked by barzaghi@barzaghi-desktop Mon 23-May-2016 10:44:06 ******************************************************************************* PAMOC RV PAMOC Properties of Atoms and Molecules (in Molecular Crystals) from Experimental and Theoretical Charge Densities mario.barzaghi@cnr.it http://pamoc.eu ******************************************************************************* Debug Output File: fort.99 Options: IPrint 9 Debug T Interface (stop after) F Moments (stop after) F ECryst (stop after) F NoECryst F TopologyOnly F UseTopo2 F Grid F ChkTopo2F F UseSymmetry F Crystal F ChargeNorm F Bohr F NoVariance F DiagVCMatrix F DbgNuMom F DFT F Distributed Multipole Analysis F NoMolRec F ScalePop F NoElProp F NoCrystalTop F Include Loose Hydrogen Bonds F READ TOPology from disk file F SAVE TOPology on disk file F QTAIM partitioning F EP/MM F E_Cryst extended Printing F lmx 4 Integration Grid Selection 11 Moment Origin 0 UseDMA 0 CluDim 1 MaxErr 3 Atoms to be integrated (QTAIM) 0 Dimer 0 E_Cryst Model 2 Atomic Repulsion Parameters 5 Atomic Dispersion Parameters 5 Damping Function for Dispersion 4 Modify Density Basis Set 0 EPMM Penetration Threshold J/mol 500 Moment shift procedure (0|1|2|3) 2 Molecular moments printing optns 1 Radial quadrature rule 8 Environment Variables: USER barzaghi PWD /home/barzaghi/src/pamoc/tests TERM xterm-256color DISPLAY :0 WARNING: the Interface Data File (IDF) is missing.Then, a page follows with some information about data initialization and preliminary handling.
******************************************************************************* PAMOC RV PAMOC Initialization of Data from Input- and Interface-data files mario.barzaghi@cnr.it http://pamoc.eu ******************************************************************************* Cell constants, Symmetry operations, etc. ... done Atom sites in the crystal/molecule ... done Symmetry ... done Density Basis Set ... done A Spherical Atom Model is selected with partial atomic charges estimated by the Electronegativity Equalization Method (EEM). EEM populations ... done Highest multipole order ... 0 Nuclear Centred Multipole Moments ... done Initialization Step cpu time: 0.0 seconds.OutGeoMom: IStatDMA 4 0 0 0 11 0 0 0 0 1 ******************************************************************************* PAMOC RV PAMOC Information on the Molecular System ----------------------------------- mario.barzaghi@cnr.it http://pamoc.eu ******************************************************************************* ---------------------------------------------------------------------------- Interface Data File (IDF) orientation and charges ---------------------------------------------------------------------------- Center Center Atomic Coordinates (Angstroms) Atomic Net Charge Number Label Number X Y Z EEM ---------------------------------------------------------------------------- 1 C1 6 0.218200 1.473560 0.333040 0.274 2 C2 6 0.732460 1.717120 -1.083630 -0.054 3 N1 7 2.030950 1.040510 -1.313970 -0.461 4 O1 8 1.053230 1.104210 1.196840 -0.263 5 O2 8 -1.007410 1.676210 0.539400 -0.262 6 H1 1 2.337900 1.180840 -2.292620 0.174 7 H2 1 2.757640 1.377450 -0.677140 0.194 8 H3 1 1.935660 0.034260 -1.147020 0.191 9 H4 1 0.874850 2.778100 -1.223210 0.103 10 H5 1 0.013350 1.352730 -1.817420 0.103 ---------------------------------------------------------------------------- Center of Mass 0.647213 1.387502 -0.091282 Center of Charges -0.705164 -1.384860 0.174220 Molecular Charge 0.000 Total number of electrons 40.000 Multiplicity 1 Point Group C1 Stoichiometry C2H5NO2 Principal Moments of Inertia: 48.8539 128.1109 169.0955 (amu-Angstrom**2) Anisotropy: 105.8760 (amu-Angstrom**2) Asphericity (relative anisotropy): 0.3059 Largest atomic distance from the center of mass: 2.7833 (Angstrom) Electrostatic Properties cpu time: 0.0 seconds. pamoc cpu time: 0.0 seconds. ALL THINGS ARE POSSIBLE EXCEPT SKIING THROUGH A REVOLVING DOOR.