h2o_sto-3g_hess (example 10)
---------------------------------
HESSIAN MATRIX CONTROL PARAMETERS
---------------------------------
METHOD=ANALYTIC NVIB = 1 VIBSIZ= 0.01000
RDHESS= F PURIFY= F PRTIFC= F
VIBANL= T DECOMP= F PROJCT= F
SCLFAC= 1.00000 PRTSCN= F NPRT = 0
PULCOR= F NPUN = 0 REDOVB= T
THERMOCHEMISTRY WILL BE PRINTED FOR 1 TEMPERATURES:
298.15000
--------------------
INTERNAL COORDINATES
--------------------
- - ATOMS - - COORDINATE COORDINATE
NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG)
----------------------------------------------------------------
1 STRETCH 1 2 1.8697124 0.9894093
2 STRETCH 1 3 1.8697124 0.9894093
3 BEND 2 1 3 1.7458016 100.0270607
------------------------------
CPHF RESPONSE SOLUTION OPTIONS
------------------------------
POLAR = T NWORD = 0
MXCPIT = 50 CPTOL =0.10E-04
TOTAL ENERGY = -74.9659012159
---------------------------------------------
1ST AND 2ND INTEGRAL DERIVATIVE CONTRIBUTIONS
---------------------------------------------
...... END OF 1-ELECTRON GRAD+HESS+FOCKDER ......
----------------------------------------------
TWO ELECTRON INTEGRAL DERIVATIVE CONTRIBUTIONS
----------------------------------------------
---------------
ENERGY GRADIENT
---------------
ATOM E'X E'Y E'Z
1 OXYGEN 0.000000000 0.000000000 0.000000021
2 HYDROGEN 0.000000000 -0.000000253 -0.000000010
3 HYDROGEN 0.000000000 0.000000253 -0.000000010
-------------------------------
CARTESIAN FORCE CONSTANT MATRIX
-------------------------------
1 2
OXYGEN HYDROGEN
X Y Z X Y Z
1 OXYGEN X-0.000001 0.000000 0.000000 0.000001 0.000000 0.000000
Y 0.000000 0.803953 0.000000 0.000000-0.401977-0.337137
Z 0.000000 0.000000 0.634898 0.000000-0.216312-0.317449
2 HYDROGEN X 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000
Y 0.000000-0.401977-0.216312 0.000000 0.438912 0.276724
Z 0.000000-0.337137-0.317449 0.000000 0.276724 0.300103
3 HYDROGEN X 0.000001 0.000000 0.000000-0.000001 0.000000 0.000000
Y 0.000000-0.401977 0.216312 0.000000-0.036936 0.060412
Z 0.000000 0.337137-0.317449 0.000000-0.060412 0.017347
3
HYDROGEN
X Y Z
3 HYDROGEN X 0.000000 0.000000 0.000000
Y 0.000000 0.438912-0.276724
Z 0.000000-0.276724 0.300103
------------------------------------------
ALPHA POLARIZABILITY TENSOR (ANGSTROMS**3)
------------------------------------------
X Y Z
X 0.00594
Y 0.00000 0.81621
Z 0.00000 0.00000 0.38023
MEAN ALPHA POLARIZABILITY = 0.40079
--------------------------------------------------------
NORMAL COORDINATE ANALYSIS IN THE HARMONIC APPROXIMATION
--------------------------------------------------------
ATOMIC WEIGHTS (AMU)
1 OXYGEN 15.99491
2 HYDROGEN 1.00782
3 HYDROGEN 1.00782
MODES 1 TO 6 ARE TAKEN AS ROTATIONS AND TRANSLATIONS.
FREQUENCIES IN CM**-1, IR INTENSITIES IN DEBYE**2/AMU-ANGSTROM**2
1 2 3 4 5
FREQUENCY: 3.97 0.03 0.03 0.03 2.53
IR INTENSITY: 4.03725 0.00000 0.00000 0.00000 1.55229
1 OXYGEN X -0.08364387 -0.00000098 0.00003167 0.23563444 0.00000000
Y 0.00000000 0.23563197 -0.00000294 0.00000098 -0.05187346
Z 0.00000000 0.00000294 0.23563315 -0.00003167 0.00000000
2 HYDROGEN X 0.66377687 -0.00000098 0.00003167 0.23562289 0.00000000
Y 0.00000000 0.23564251 -0.00000294 0.00000098 0.41158676
Z 0.00000000 -0.00000963 0.23563315 -0.00003167 -0.55259506
3 HYDROGEN X 0.66377687 -0.00000098 0.00003167 0.23562289 0.00000000
Y 0.00000000 0.23564251 -0.00000294 0.00000098 0.41158676
Z 0.00000000 0.00001551 0.23563315 -0.00003167 0.55259506
TRANS. SAYVETZ X 0.00006561 -0.00001760 0.00057045 4.24388497 0.00000000
Y 0.00000000 4.24388501 -0.00005290 0.00001761 -0.00009655
Z 0.00000000 0.00005291 4.24388497 -0.00057045 0.00000000
TOTAL 0.00006561 4.24388501 4.24388501 4.24388501 0.00009655
ROT. SAYVETZ X 0.00000000 0.00005898 0.00000000 0.00000000 2.59243406
Y -1.60751450 0.00000000 0.00000000 0.00002485 0.00000000
Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
TOTAL 1.60751450 0.00005898 0.00000000 0.00002485 2.59243406
6 7 8 9
FREQUENCY: 3.54 2170.05 4140.00 4391.07
IR INTENSITY: 0.00000 0.17129 1.04807 0.70930
1 OXYGEN X 0.00000000 0.00000000 0.00000000 0.00000000
Y 0.00000000 0.00000000 0.00000000 -0.06562474
Z 0.00000000 -0.06612196 -0.05123274 0.00000000
2 HYDROGEN X -0.70435636 0.00000000 0.00000000 0.00000000
Y 0.00000000 -0.43140682 0.55678185 0.52075601
Z 0.00000000 0.52470157 0.40655031 0.43675689
3 HYDROGEN X 0.70435636 0.00000000 0.00000000 0.00000000
Y 0.00000000 0.43140682 -0.55678185 0.52075601
Z 0.00000000 0.52470157 0.40655031 -0.43675689
TRANS. SAYVETZ X 0.00000000 0.00000000 0.00000000 0.00000000
Y 0.00000000 0.00000000 0.00000000 0.00000000
Z 0.00000000 0.00000000 0.00000000 0.00000000
TOTAL 0.00000000 0.00000000 0.00000000 0.00000000
ROT. SAYVETZ X 0.00000000 0.00000000 0.00000000 -0.00000067
Y 0.00000000 0.00000000 0.00000000 0.00000000
Z -2.03386614 0.00000000 0.00000000 0.00000000
TOTAL 2.03386614 0.00000000 0.00000000 0.00000067
REFERENCE ON SAYVETZ CONDITIONS - A. SAYVETZ, J.CHEM.PHYS., 7, 383-389(1939).
NOTE - THE MODES J,K ARE ORTHONORMALIZED ACCORDING TO
SUM ON I M(I) * (X(I,J)*X(I,K) + Y(I,J)*Y(I,K) + Z(I,J)*Z(I,K)) = DELTA(J,K)
-------------------------------
THERMOCHEMISTRY AT T= 298.15 K
-------------------------------
USING IDEAL GAS, RIGID ROTOR, HARMONIC NORMAL MODE APPROXIMATIONS.
P= 1.01325E+05 PASCAL.
ALL FREQUENCIES ARE SCALED BY 1.00000
THE MOMENTS OF INERTIA ARE (IN AMU*BOHR**2)
2.58410 4.13661 6.72071
THE ROTATIONAL SYMMETRY NUMBER IS 2.0
THE ROTATIONAL CONSTANTS ARE (IN GHZ)
697.76179 435.88532 268.28818
THE HARMONIC ZERO POINT ENERGY IS (SCALED BY 1.000)
0.024379 HARTREE/MOLECULE 5350.557824 CM**-1/MOLECULE
15.298028 KCAL/MOL 64.006948 KJ/MOL
Q LN Q
ELEC. 1.00000E+00 0.000000
TRANS. 3.00431E+06 14.915558
ROT. 4.79729E+01 3.870637
VIB. 1.00003E+00 0.000028
TOT. 1.44130E+08 18.786224
E H G CV CP S
KJ/MOL KJ/MOL KJ/MOL J/MOL-K J/MOL-K J/MOL-K
ELEC. 0.000 0.000 0.000 0.000 0.000 0.000
TRANS. 3.718 6.197 -36.975 12.472 20.786 144.800
ROT. 3.718 3.718 -9.595 12.472 12.472 44.654
VIB. 64.008 64.008 64.007 0.026 0.026 0.003
TOTAL 71.445 73.923 17.437 24.969 33.283 189.456
E H G CV CP S
KCAL/MOL KCAL/MOL KCAL/MOL CAL/MOL-K CAL/MOL-K CAL/MOL-K
ELEC. 0.000 0.000 0.000 0.000 0.000 0.000
TRANS. 0.889 1.481 -8.837 2.981 4.968 34.608
ROT. 0.889 0.889 -2.293 2.981 2.981 10.672
VIB. 15.298 15.298 15.298 0.006 0.006 0.001
TOTAL 17.076 17.668 4.168 5.968 7.955 45.281
......END OF NORMAL COORDINATE ANALYSIS......
CPU TIME: STEP = 0.06 , TOTAL = 1.5 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.06 , TOTAL = 1.5 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 100.00%, TOTAL = 100.00%
100000 WORDS OF DYNAMIC MEMORY USED
EXECUTION OF GAMESS TERMINATED NORMALLY 8:16:21 LT 11-APR-2002
h2o_cc-pvtz_opt
TOTAL NUMBER OF SHELLS = 22
TOTAL NUMBER OF BASIS FUNCTIONS = 65
NUMBER OF ELECTRONS = 10
CHARGE OF MOLECULE = 0
STATE MULTIPLICITY = 1
NUMBER OF OCCUPIED ORBITALS (ALPHA) = 5
NUMBER OF OCCUPIED ORBITALS (BETA ) = 5
TOTAL NUMBER OF ATOMS
1NSERCH= 0
COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
ATOM CHARGE X
Y
Z
------------------------------------------------------------
O 8.0 0.0000000000
0.0000000000 -0.1135520000
H 1.0 0.0000000000
-0.7530060000 0.4542070000
FINAL ENERGY IS -76.0583146860 AFTER 10 ITERATIONS
1 ***** EQUILIBRIUM GEOMETRY LOCATED *****
Water monomer cc-pVTZ basis
COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
ATOM CHARGE X
Y
Z
------------------------------------------------------------
O 8.0 0.0000000000
0.0000000000 -0.1122677487
H 1.0 0.0000000000
-0.7513016545 0.4535648744
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X
Y
Z
------------------------------------------------------------
O 8.0 0.0000000000
0.0000000000 -0.1122677487
H 1.0 0.0000000000
0.7513016545 0.4535648744
H 1.0 0.0000000000
-0.7513016545 0.4535648744
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
O
H
H
1 O 0.0000000 0.9405428 * 0.9405428 *
2 H 0.9405428 * 0.0000000 1.5026033 *
3 H 0.9405428 * 1.5026033 * 0.0000000
TOTAL ENERGY =
-76.0583287226
MP2:TOTAL ENERGY = -76.3205049156
---------------------
ELECTROSTATIC MOMENTS
---------------------
POINT 1 X Y
Z (BOHR) CHARGE
0.000000 0.000000 -0.092488
0.00 (A.U.)
DX
DY DZ /D/ (DEBYE)
0.000000 0.000000 1.990412
1.990412
MP2: 0.000000 0.000000 1.938602 1.938602
h2o_cc-pvtz_hess
--------------------------------------------------------
NORMAL COORDINATE ANALYSIS IN THE HARMONIC APPROXIMATION
--------------------------------------------------------
*******************************************************
* THIS IS NOT A STATIONARY POINT ON THE MOLECULAR PES *
* THE VIBRATIONAL ANALYSIS IS NOT VALID !!!
*
*******************************************************
ATOMIC WEIGHTS (AMU)
1 O 15.99491
2 H 1.00782
3 H 1.00782
MODES 1 TO 6 ARE TAKEN AS ROTATIONS AND TRANSLATIONS.
FREQUENCIES IN CM**-1, IR INTENSITIES IN DEBYE**2/AMU-ANGSTROM**2
1 2
3
4
5
FREQUENCY: 31.02 8.50
2.48 210.79
216.67
IR INTENSITY: 0.03341 0.00006 0.00006 0.00005
6.88624
1 O X -0.00813383 -0.01805221 0.23478184 -0.00007164
-0.08369539
Y 0.22790362 -0.00564201
0.00752326 -0.00010879 0.00073004
Z 0.00495846 0.23500109
0.01829822 -0.00026463 -0.00003293
2 H X -0.00809438 -0.01750541 0.23482060 0.70541116
0.66262734
Y 0.27935127 -0.00481502 0.00951873
-0.00009261 -0.00196571
Z -0.06352818 0.23559819 0.01577014
0.00136063 0.00530999
3 H X -0.00940951 -0.01852731 0.23502431 -0.70329637
0.66476956
Y 0.27951970 -0.00914753 0.00919628
-0.00132667 -0.00196209
Z 0.07817299 0.23200597 0.01971002
-0.00025049 -0.00497036
TRANS. SAYVETZ X -0.14774066 -0.32505817 4.22883589 0.00098554 -0.00091643
Y 4.20854209 -0.10431519 0.13919527 -0.00317054 0.00771835
Z 0.09406949 4.23008444 0.32843623 -0.00311389 -0.00018446
TOTAL 4.21218505
4.24383775 4.24385422 0.00455191 0.00777475
ROT. SAYVETZ X -0.30218614 0.00772381 -0.00917304 0.00346449
0.01991708
Y -0.00118715 0.00006886 0.00027006 0.00216840 1.43543021
Z -0.00188604 -0.00146551 0.00029215 -2.02024126 0.00307216
TOTAL
0.30219435 0.00786192 0.00918167 2.02024539 1.43557167
6 7 8 9
FREQUENCY: 235.08 1759.23 4105.87 4202.70
IR INTENSITY: 2.27211 2.11344 0.35742 1.82165
1 O X 0.00061094 0.00015813 -0.00011276 0.00000142
Y 0.07663151 -0.00067513 -0.00028613 -0.06795531
Z -0.00011740 -0.06755242 0.04869577 -0.00052216
2 H X -0.00642650 -0.00027449 0.00094104 -0.00095526
Y -0.35123845 -0.40742124 -0.56893883 0.54866114
Z 0.57178492 0.54212182 -0.37859365 0.41017978
3 H X -0.00461626 0.00027201 -0.00096126 -0.00093620
Y -0.35113547 0.40637423 0.58086373 0.53674186
Z -0.57040809 0.54293322 -0.38751946 -0.40195960
TRANS. SAYVETZ X -0.00135729 0.00252672 -0.00182393 -0.00188363
Y 0.51784417 -0.01185376 0.00744154 0.00695717
Z -0.00049016 0.01305067 0.00677659 -0.00006744
TOTAL 0.51784618 0.01781056 0.01022865 0.00720797
ROT. SAYVETZ X 2.45969010 -0.00145483 0.00079968 -0.00811868
Y -0.01177761 -0.00030608 0.00019714 -0.00181907
Z 0.00259607 0.00078374 -0.00272811 0.00002733
TOTAL 2.45971967 0.00168062 0.00284973 0.00832002
REFERENCE ON SAYVETZ CONDITIONS - A. SAYVETZ, J.CHEM.PHYS., 7, 383-389(1939).
NOTE - THE MODES J,K ARE ORTHONORMALIZED ACCORDING TO
SUM ON I M(I) * (X(I,J)*X(I,K) + Y(I,J)*Y(I,K) + Z(I,J)*Z(I,K)) = DELTA(J,K)
6 7
8 9
FREQUENCY: 235.08 1759.23
4105.87 4202.70
Literatur
1600
3650 3760
IR INTENSITY: 2.27211 2.11344 0.35742
1.82165
1 O X 0.00061094 0.00015813
-0.00011276 0.00000142
Y 0.07663151
-0.00067513 -0.00028613 -0.06795531
Z -0.00011740
-0.06755242 0.04869577 -0.00052216
2 H X -0.00642650 -0.00027449
0.00094104 -0.00095526
Y -0.35123845
-0.40742124 -0.56893883 0.54866114
Z 0.57178492
0.54212182 -0.37859365 0.41017978
3 H X -0.00461626 0.00027201
-0.00096126 -0.00093620
Y -0.35113547
0.40637423 0.58086373 0.53674186
Z -0.57040809
0.54293322 -0.38751946 -0.40195960
......END OF NORMAL COORDINATE ANALYSIS......
-------------------------------
THERMOCHEMISTRY AT T= 298.15 K
-------------------------------
USING IDEAL GAS, RIGID ROTOR, HARMONIC NORMAL MODE APPROXIMATIONS.
P= 1.01325E+05 PASCAL.
ALL FREQUENCIES ARE SCALED BY 1.00000
THE MOMENTS OF INERTIA ARE (IN AMU*BOHR**2)
2.06061 4.08140 6.14201
THE ROTATIONAL SYMMETRY NUMBER IS 2.0
THE ROTATIONAL CONSTANTS ARE (IN GHZ)
875.02719 441.78129
293.56633
THE HARMONIC ZERO POINT ENERGY IS (SCALED BY 1.000)
0.022936 HARTREE/MOLECULE 5033.901878 CM**-1/MOLECULE
14.392662 KCAL/MOL
60.218898 KJ/MOL
Zustandssumme
Q
LN Q
ELEC. 1.00000E+00 0.000000
TRANS. 3.00431E+06 14.915558
ROT. 4.06789E+01 3.705710
VIB. 1.00021E+00 0.000206
TOT. 1.22237E+08 18.621474
Thermodynamische Funktionen (Einheit J)
E
H G
CV CP
S
KJ/MOL KJ/MOL KJ/MOL
J/MOL-K J/MOL-K J/MOL-K
ELEC. 0.000 0.000 0.000 0.000
0.000 0.000
TRANS. 3.718 6.197 -36.975 12.472 20.786
144.800
ROT. 3.718 3.718 -9.186 12.472
12.472 43.282
VIB. 60.223 60.223 60.218 0.123
0.123 0.016
TOTAL 67.660 70.139 14.057 25.066 33.381
188.099
Thermodynamische Funktionen (Einheit cal)
E
H G
CV CP
S
KCAL/MOL KCAL/MOL KCAL/MOL CAL/MOL-K CAL/MOL-K
CAL/MOL-K
ELEC. 0.000 0.000 0.000 0.000
0.000 0.000
TRANS. 0.889 1.481 -8.837 2.981
4.968 34.608
ROT. 0.889 0.889 -2.196 2.981
2.981 10.345
VIB. 14.394 14.394 14.393 0.029
0.029 0.004
TOTAL 16.171 16.764 3.360 5.991
7.978 44.957