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-3 Set the unit in the output, current: a.u.
-2 Set the output destination, current: Output to screen
-1 Toggle if load frequency-dependent result for option 1, current: No
0 Return
1 "Polar" + analytic 3-order deriv. (HF/DFT/Semi-empirical)
2 "Polar" + analytic 2-order deriv. (MP2...)
3 "Polar=Cubic" + analytic 2-order deriv.
4 "Polar" + analytic 1-order deriv. (CISD,QCISD,CCSD,MP3,MP4(SDQ)...)
5 "Polar=DoubleNumer" or "Polar=EnOnly" + analytic 1-order deriv.
6 "Polar" + energy only (CCSD(T),QCISD(T),MP4(SDTQ),MP5...)
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Dipole moment:
X,Y,Z= -0.506266 0.150290 0.000000 Norm= 0.528103
Static polarizability:
XX= 25.046200
XY= -0.088300
YY= 28.891100
XZ= 0.000000
YZ= 0.000000
ZZ= 24.435800
Isotropic average polarizability: 26.124367
Polarizability anisotropy (definition 1): 4.186426
Eigenvalues of polarizability tensor: 24.43580 25.04417 28.89313
Polarizability anisotropy (definition 2): 4.153140
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Static first hyperpolarizability:
XXX= 13.173100
XXY= 4.937890
XYY= 13.647700
YYY= -35.484000
XXZ= 0.000000
XYZ= 0.000000
YYZ= 0.000000
XZZ= -2.763570
YZZ= 1.342190
ZZZ= 0.000000
Beta_X= 24.05723 Beta_Y= -29.20392 Beta_Z= 0.00000
Magnitude of first hyperpolarizability: 37.836745
Projection of beta on dipole moment: -31.373491
Beta || : -18.824094
Beta ||(z) : 0.000000
Beta _|_(z) : 0.000000
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Beta_X¡¢Beta_Y¡¢Beta_ZºâÁ¿µÄÊǦÂÔÚX¡¢Y¡¢Z·½ÏòÉϵķÖÁ¿¡£Magnitude of first hyperpolarizabilityÌåÏÖÁ˦µÄÕûÌåµÄ´óС¡£Æ䶨Òå·Ö±ðÈçÏÂËùʾ
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#p PBE1PBE/aug-cc-pVTZ polar CPHF=RdFreq
test
0 1
C -0.55391731 0.43227932 0.14513431
H -1.29461381 -0.13844703 0.71478821
H -0.40071988 1.37810560 0.67504812
H -0.99858078 0.66864399 -0.83680924
N 0.70741247 -0.31205725 0.11165308
H 0.57479710 -1.18908235 -0.38659422
H 1.39864521 0.20863272 -0.42322026
0.07
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Frequency-dependent first hyperpolarizability beta(-w;w,0)
XXX= 16.334900
XYX= 7.369050
YYX= 16.593300
XZX= 0.000000
YZX= 0.000000
ZZX= -2.918320
XXY= 8.947060
XYY= 15.473800
YYY= -40.341800
XZY= 0.000000
YZY= 0.000000
ZZY= 1.240500
XXZ= 0.000000
XYZ= 0.000000
YYZ= 0.000000
XZZ= -2.796870
YZZ= 1.609830
ZZZ= 0.000000
Beta_X= 29.34451 Beta_Y= -30.96003 Beta_Z= 0.00000
Magnitude of first hyperpolarizability: 42.657048
Projection of beta on dipole moment: -36.941911
Beta || : -22.165146
Beta ||(z) : 0.000000
Beta _|_(z) : 0.000000
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