Gaussian 16 GINC-C4-68 VKOJASOY Title Card Required ES64L-G16RevA.03 15-Oct-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 2 2 7 8 28 (5D, 7F) def2SVP 1 1 C*V[C*(NO)] C*V[C*(NO)] UM062X def2SVP FOpt # M062X/def2SVP opt=(calcfc,noeigen,tight) int=ultrafine freq=noraman geom=connectivity 30.0061 0 2 AuxInfo=1/0/N:1,2/CRV:1.1,2.1/rA:2N1O1/rB:s1;/rC:;; g16 /share/apps/g16/l1.exe "/scratch/Gau-5354.inp" -scrdir="/scratch/" mem=8GB chk=I.chk # M062X/def2SVP opt=(calcfc,noeigen,tight) int=ultrafine freq=noraman 1/7=10,10=4,11=1,18=20,19=15,26=4,38=1,57=2/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-55,75=-5,140=1/1,2,3 4//1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,18=20,25=1/1,2,3,16 1/7=10,10=4,11=1,18=20,19=15,26=4/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-55,75=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/7=10,11=1,18=20,19=15,26=4/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Title Card Required Berny optimization. R1 1 2 1.0608 calculate|D2E/DX2|analytically 16 2 6 6 A1 A2 B1 B2 14 2 6 6 A1 A2 B1 B2 50 30 27.9354485403 2 1.00e+00 60 F Berny optimization. local minimum Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) 1.30523 -6.42819131e-14 R1 2.15011 0.00000 0.00000 -0.00000 0.00000 2.15012 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000000 0.000000 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -3.215204e-14 Optimization completed. -- Stationary point found. 1 0 0 30.0061 AuxInfo=1/0/N:1,2/CRV:1.1,2.1/rA:2N1O1/rB:s1;/rC:;; NO(2) C*V 4 C2V 4 C1 1 0 0 30.0061 AuxInfo=1/0/N:1,2/CRV:1.1,2.1/rA:2N1O1/rB:s1;/rC:;; 0.0000000 60.1501899 60.1501899 0 0 30.0061 AuxInfo=1/0/N:1,2/CRV:1.1,2.1/rA:2N1O1/rB:s1;/rC:;; NO(2) C*V 4 C2V 4 C1 1 0 0 30.0061 AuxInfo=1/0/N:1,2/CRV:1.1,2.1/rA:2N1O1/rB:s1;/rC:;; 0.0000000 52.2851550 52.2851550 = 1.88D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. : IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (SG)|(SG)|(SG)|(SG)|(PI)|(PI)|(SG)|(PI)|Virtual|(PI)|(SG)|(SG)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(DLTA)|(DLTA)|(DLTA)|(DLTA)|(SG)|(PI)|(PI)|(SG) 0.7523 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11 Differentiating once with respect to nuclear coordinates. Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=946600. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 3 vectors produced by pass 0 Test12= 3.41D-15 1.11D-08 XBig12= 1.84D-01 2.00D-01. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.41D-15 1.11D-08 XBig12= 2.73D-02 7.83D-02. 3 vectors produced by pass 2 Test12= 3.41D-15 1.11D-08 XBig12= 6.55D-03 4.65D-02. 3 vectors produced by pass 3 Test12= 3.41D-15 1.11D-08 XBig12= 1.07D-03 1.27D-02. 3 vectors produced by pass 4 Test12= 3.41D-15 1.11D-08 XBig12= 5.42D-05 3.72D-03. 3 vectors produced by pass 5 Test12= 3.41D-15 1.11D-08 XBig12= 3.53D-06 5.75D-04. 3 vectors produced by pass 6 Test12= 3.41D-15 1.11D-08 XBig12= 1.24D-07 1.48D-04. 3 vectors produced by pass 7 Test12= 3.41D-15 1.11D-08 XBig12= 1.62D-09 2.09D-05. 2 vectors produced by pass 8 Test12= 3.41D-15 1.11D-08 XBig12= 2.77D-11 2.43D-06. 1 vectors produced by pass 9 Test12= 3.41D-15 1.11D-08 XBig12= 4.43D-13 2.62D-07. 1 vectors produced by pass 10 Test12= 3.41D-15 1.11D-08 XBig12= 6.15D-15 4.10D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 28 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 5.028 -0.000 5.916 -0.000 -0.000 13.747 1 2 N O 14 17 0.17435 0.11171 56.33296 -67.71661 20.10100 -24.16297 18.79065 -22.58783 1 2 1.734975 1.853401 -0.861919 -0.995478 -0.873056 -0.857922 1 2 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.0 0.0 1.0 -0.0 1.0 0.0 1.0 0.0 0.0 -0.8731 -0.8619 1.735 -33.672 -33.242 66.914 -12.015 -11.862 23.877 -11.232 -11.088 22.32 1 N 14 1 2 7 8 0.251696083 -0.000000000 -0.000000000 -0.251696083 -0.000000000 -0.000000000 0.251696083 0.145316801 0.7530 0.7532 8 -129.738049405 0.7532 1 2 N O 14 17 0.19405 0.11724 62.69920 -71.06983 22.37264 -25.35948 20.91420 -23.70634 1 2 1.786200 1.834985 -0.867565 -1.004301 -0.918635 -0.830684 1 2 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 PT11S 2021-10-15T23:13:45.000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0 0.0 1.0 -0.0 1.0 0.0 1.0 0.0 0.0 -0.9186 -0.8676 1.7862 -35.43 -33.46 68.89 -12.642 -11.939 24.582 -11.818 -11.161 22.979 1 N 14 (PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(SG)|(PI)|(DLTA)|(DLTA)|(PI)|(DLTA)|(DLTA)|(SG)|(PI)|(PI)|(SG)|Unable|to|determine|electronic|state:|partially|filled|degenerate|orbitals.|Alpha|occ.|eigenvalues|--|-19.76730|-14.87256|-1.43370|-0.76034|-0.66849|Alpha|occ.|eigenvalues|--|-0.62861|-0.57006|-0.24645|Alpha|virt.|eigenvalues|--|-0.00073|0.41949|0.63479|0.71821|0.73119|Alpha|virt.|eigenvalues|--|0.81893|0.96177|0.98414|1.00156|1.33866|Alpha|virt.|eigenvalues|--|2.00574|2.00686|2.01682|2.02202|2.68834|Alpha|virt.|eigenvalues|--|2.70007|2.93098|3.42402|3.42932|3.79285|Beta|occ.|eigenvalues|--|-19.75725|-14.86088|-1.40771|-0.72100|-0.61163|Beta|occ.|eigenvalues|--|-0.58113|-0.53558|Beta|virt.|eigenvalues|--|0.02135|0.05227|0.41995|0.64678|0.73686|Beta|virt.|eigenvalues|--|0.76147|0.82550|0.97506|1.00363|1.02443|Beta|virt.|eigenvalues|--|1.33922|2.02665|2.04655|2.04699|2.05727|Beta|virt.|eigenvalues|--|2.72005|2.72031|2.94308|3.42845|3.45742|Beta|virt.|eigenvalues|--|3.79829|Condensed|to|atoms|(all|electrons):|1|2|1|N|6.697392|0.317845|2|O|0.317845|7.666918|Atomic-Atomic|Spin|Densities.|1|2|1|N|1.006696|-0.316157|2|O|-0.316157|0.625618|Mulliken|charges|and|spin|densities:|1|2|1|N|-0.015237|0.690539|2|O|0.015237|0.309461|Sum|of|Mulliken|charges|=|-0.00000|1.00000|Mulliken|charges|and|spin|densities|with|hydrogens|summed|into|heavy|atoms:|1|2|1|N|-0.015237|0.690539|2|O|0.015237|0.309461|APT|charges:|1|1|N|-0.105305|2|O|0.105305|Sum|of|APT|charges|=|-0.00000|APT|charges|with|hydrogens|summed|into|heavy|atoms:|1|1|N|-0.105305|2|O|0.105305|Electronic|spatial|extent|(au):|<R**2>=|37.9938|Charge=|-0.0000|electrons|Dipole|moment|(field-independent|basis,|Debye):|X=|0.0000|Y=|0.0000|Z=|0.3062|Tot=|0.3062|Quadrupole|moment|(field-independent|basis,|Debye-Ang):|XX=|-10.3447|YY=|-9.2558|ZZ=|-11.3237|XY=|0.0000|XZ=|0.0000|YZ=|0.0000|Traceless|Quadrupole|moment|(field-independent|basis,|Debye-Ang):|XX=|-0.0366|YY=|1.0523|ZZ=|-1.0157|XY=|0.0000|XZ=|0.0000|YZ=|0.0000|Octapole|moment|(field-independent|basis,|Debye-Ang**2):|XXX=|0.0000|YYY=|0.0000|ZZZ=|2.6072|XYY=|0.0000|XXY=|0.0000|XXZ=|0.9168|XZZ=|0.0000|YZZ=|0.0000|YYZ=|0.5159|XYZ=|0.0000|Hexadecapole|moment|(field-independent|basis,|Debye-Ang**3):|XXXX=|-7.7057|YYYY=|-6.3956|ZZZZ=|-26.7058|XXXY=|0.0000|XXXZ=|0.0000|YYYX=|0.0000|YYYZ=|0.0000|ZZZX=|0.0000|ZZZY=|0.0000|XXYY=|-2.3502|XXZZ=|-6.0211|YYZZ=|-5.1909|XXYZ=|0.0000|YYXZ=|0.0000|ZZXY=|0.0000|N-N=|2.793544854027D+01|E-N=-3.612142451712D+02|KE=|1.294362057494D+02 (PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(DLTA)|(DLTA)|(DLTA)|(DLTA)|(SG)|(PI)|(PI)|(SG)|Unable|to|determine|electronic|state:|partially|filled|degenerate|orbitals.|Alpha|occ.|eigenvalues|--|-19.77098|-14.89298|-1.37052|-0.77212|-0.63603|Alpha|occ.|eigenvalues|--|-0.59177|-0.56574|-0.28316|Alpha|virt.|eigenvalues|--|-0.03730|0.40133|0.59341|0.72439|0.73990|Alpha|virt.|eigenvalues|--|0.78625|0.91750|0.98254|0.99922|1.30294|Alpha|virt.|eigenvalues|--|1.95629|1.96439|2.03190|2.04833|2.65611|Alpha|virt.|eigenvalues|--|2.66701|2.77633|3.30216|3.30815|3.67706|Beta|occ.|eigenvalues|--|-19.76142|-14.88078|-1.34334|-0.73007|-0.57550|Beta|occ.|eigenvalues|--|-0.54566|-0.53399|Beta|virt.|eigenvalues|--|-0.01395|0.01748|0.40718|0.60704|0.74677|Beta|virt.|eigenvalues|--|0.77226|0.79499|0.92506|1.00030|1.02115|Beta|virt.|eigenvalues|--|1.30173|1.97390|2.00375|2.07552|2.07587|Beta|virt.|eigenvalues|--|2.68531|2.68552|2.78978|3.30637|3.33470|Beta|virt.|eigenvalues|--|3.68210|Condensed|to|atoms|(all|electrons):|1|2|1|N|6.639857|0.309380|2|O|0.309380|7.741383|Atomic-Atomic|Spin|Densities.|1|2|1|N|0.961410|-0.251174|2|O|-0.251174|0.540939|Mulliken|charges|and|spin|densities:|1|2|1|N|0.050763|0.710235|2|O|-0.050763|0.289765|Sum|of|Mulliken|charges|=|0.00000|1.00000|Mulliken|charges|and|spin|densities|with|hydrogens|summed|into|heavy|atoms:|1|2|1|N|0.050763|0.710235|2|O|-0.050763|0.289765|Electronic|spatial|extent|(au):|<R**2>=|40.4798|Charge=|0.0000|electrons|Dipole|moment|(field-independent|basis,|Debye):|X=|0.0000|Y=|0.0000|Z=|0.0964|Tot=|0.0964|Quadrupole|moment|(field-independent|basis,|Debye-Ang):|XX=|-10.4777|YY=|-9.4281|ZZ=|-11.3267|XY=|0.0000|XZ=|0.0000|YZ=|0.0000|Traceless|Quadrupole|moment|(field-independent|basis,|Debye-Ang):|XX=|-0.0669|YY=|0.9827|ZZ=|-0.9158|XY=|0.0000|XZ=|0.0000|YZ=|0.0000|Octapole|moment|(field-independent|basis,|Debye-Ang**2):|XXX=|0.0000|YYY=|0.0000|ZZZ=|2.5322|XYY=|0.0000|XXY=|0.0000|XXZ=|0.8584|XZZ=|0.0000|YZZ=|0.0000|YYZ=|0.4743|XYZ=|0.0000|Hexadecapole|moment|(field-independent|basis,|Debye-Ang**3):|XXXX=|-7.8304|YYYY=|-6.6160|ZZZZ=|-29.3433|XXXY=|0.0000|XXXZ=|0.0000|YYYX=|0.0000|YYYZ=|0.0000|ZZZX=|0.0000|ZZZY=|0.0000|XXYY=|-2.4077|XXZZ=|-6.4663|YYZZ=|-5.6418|XXYZ=|0.0000|YYXZ=|0.0000|ZZXY=|0.0000|N-N=|2.604511907657D+01|E-N=-3.572658233921D+02|KE=|1.290345245057D+02 (SG)|(SG)|(SG)|(SG)|(PI)|(PI)|(SG)|(PI)|Virtual|(PI)|(SG)|(SG)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(SG)|(PI)|(DLTA)|(PI)|(DLTA)|(DLTA)|(DLTA)|(SG)|(PI)|(PI)|(SG)|Beta|Orbitals:|Occupied|(SG)|(SG)|(SG)|(SG)|(PI)|(PI)|(SG) (SG)|(SG)|(SG)|(SG)|(PI)|(PI)|(SG)|(PI)|Virtual|(PI)|(SG)|(SG)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(DLTA)|(DLTA)|(DLTA)|(DLTA)|(SG)|(PI)|(PI)|(SG)|Beta|Orbitals:|Occupied|(SG)|(SG)|(SG)|(SG)|(PI)|(PI)|(SG) 0 -129.7380494 0.753211 0. 0.750007 7.934E-9 1.673E-7 -0.6808945,0.730625,-0.0497305,0.,0.,0. C*V [C*(N1O1)] -0.0379154 0. 0. 0.000000290 -0.000000000 -0.000000000 -0.000000290 -0.000000000 -0.000000000 30.0061 AuxInfo=1/0/N:1,2/CRV:1.1,2.1/rA:2N1O1/rB:s1;/rC:;; Gaussian 16 GINC-C4-68 VKOJASOY Title Card Required ES64L-G16RevA.03 1 C*V[C*(NO)] UM062X def2SVP Freq #NGeom=AllCheck Guess=TCheck SCRF=Check GenChk UM062X/def2SVP Freq 0 0 30.0061 AuxInfo=1/0/N:1,2/CRV:1.1,2.1/rA:2N1O1/rB:s1;/rC:;; Title Card Required Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 2 Berny optimization. R1 1 2 1.1378 calculate|D2E/DX2|analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 1.30605 R1 2.15011 0.00000 0.00000 0.00000 0.00000 2.15012 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000000 0.000000 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -3.190859e-14 Optimization completed. -- Stationary point found. 1 def2SVP (5D, 7F) 16 2 6 6 A1 A2 B1 B2 14 2 6 6 A1 A2 B1 B2 28 50 30 8 7 26.0451190766 2 2 2 1.00e+00 60 F NO(2) C*V 4 C2V 4 C1 1 0 0 30.0061 AuxInfo=1/0/N:1,2/CRV:1.1,2.1/rA:2N1O1/rB:s1;/rC:;; 0.0000000 52.2851550 52.2851550 1 -129.738049405 0.7532 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=946600. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 6 vectors produced by pass 0 Test12= 3.41D-15 1.11D-08 XBig12= 1.28D+01 1.91D+00. AX will form 6 AO Fock derivatives at one time. 6 vectors produced by pass 1 Test12= 3.41D-15 1.11D-08 XBig12= 4.75D+00 7.71D-01. 6 vectors produced by pass 2 Test12= 3.41D-15 1.11D-08 XBig12= 1.09D-01 1.62D-01. 6 vectors produced by pass 3 Test12= 3.41D-15 1.11D-08 XBig12= 3.89D-03 2.38D-02. 6 vectors produced by pass 4 Test12= 3.41D-15 1.11D-08 XBig12= 7.58D-05 3.12D-03. 6 vectors produced by pass 5 Test12= 3.41D-15 1.11D-08 XBig12= 7.66D-07 2.99D-04. 6 vectors produced by pass 6 Test12= 3.41D-15 1.11D-08 XBig12= 3.93D-09 2.72D-05. 4 vectors produced by pass 7 Test12= 3.41D-15 1.11D-08 XBig12= 4.72D-11 2.41D-06. 2 vectors produced by pass 8 Test12= 3.41D-15 1.11D-08 XBig12= 2.43D-13 1.89D-07. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 48 with 6 vectors. Isotropic polarizability for W= 0.000000 7.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 4.935 -0.000 5.130 0.000 0.000 11.500 5.019 -0.000 5.990 -0.000 -0.000 17.034 1 2 N O 14 17 0.19405 0.11724 62.69921 -71.06982 22.37264 -25.35948 20.91421 -23.70634 1 2 1.786200 1.834985 -0.867565 -1.004301 -0.918635 -0.830684 1 2 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 PT4S 2021-10-15T23:13:49.000 0.0 0.0 1.0 -0.0 1.0 0.0 1.0 0.0 0.0 -0.9186 -0.8676 1.7862 -35.43 -33.46 68.89 -12.642 -11.939 24.582 -11.818 -11.161 22.979 1 N 14 0.0004 0.0011 0.0017 8.5786 9.7019 2149.9428 1 SG 2149.9428 14.8673 40.4890 41.9049 0.00 0.00 0.75 0.00 0.00 -0.66 7 8 298.150 1.00000 1 2 7 8 14.00307 15.99491 29.99799 0.00000 34.51728 34.51728 0.0 -0.0 1.0 0.0 1.0 0.0 1.0 0.0 0.0 1 2.50929 12859.5 3093.29 0.004898 0.007259 0.008203 -0.015073 -129.733151 -129.730791 -129.729847 -129.753122 4.555 4.975 48.988 0.000 0.000 1.377 0.889 2.981 36.129 0.592 1.987 11.481 3.074 0.007 0.001 0.857294e+07 6.933130 15.964121 0.153469e+10 9.186019 21.151591 0.558630e-02 -2.252876 -5.187439 0.100003e+01 0.000014 0.000031 0.200000e+01 0.301030 0.693147 0.645791e+07 6.810092 15.680817 0.118818e+03 2.074884 4.777596 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] (PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(DLTA)|(DLTA)|(DLTA)|(DLTA)|(SG)|(PI)|(PI)|(SG)|Unable|to|determine|electronic|state:|partially|filled|degenerate|orbitals.|Alpha|occ.|eigenvalues|--|-19.77098|-14.89298|-1.37052|-0.77212|-0.63603|Alpha|occ.|eigenvalues|--|-0.59177|-0.56574|-0.28316|Alpha|virt.|eigenvalues|--|-0.03730|0.40133|0.59341|0.72439|0.73990|Alpha|virt.|eigenvalues|--|0.78625|0.91750|0.98254|0.99922|1.30294|Alpha|virt.|eigenvalues|--|1.95629|1.96439|2.03190|2.04833|2.65611|Alpha|virt.|eigenvalues|--|2.66701|2.77633|3.30216|3.30815|3.67706|Beta|occ.|eigenvalues|--|-19.76142|-14.88078|-1.34334|-0.73007|-0.57550|Beta|occ.|eigenvalues|--|-0.54566|-0.53399|Beta|virt.|eigenvalues|--|-0.01395|0.01748|0.40718|0.60704|0.74677|Beta|virt.|eigenvalues|--|0.77226|0.79499|0.92506|1.00030|1.02115|Beta|virt.|eigenvalues|--|1.30173|1.97390|2.00375|2.07552|2.07587|Beta|virt.|eigenvalues|--|2.68531|2.68552|2.78978|3.30637|3.33470|Beta|virt.|eigenvalues|--|3.68210|Condensed|to|atoms|(all|electrons):|1|2|1|N|6.639857|0.309380|2|O|0.309380|7.741383|Atomic-Atomic|Spin|Densities.|1|2|1|N|0.961410|-0.251174|2|O|-0.251174|0.540939|Mulliken|charges|and|spin|densities:|1|2|1|N|0.050763|0.710235|2|O|-0.050763|0.289765|Sum|of|Mulliken|charges|=|0.00000|1.00000|Mulliken|charges|and|spin|densities|with|hydrogens|summed|into|heavy|atoms:|1|2|1|N|0.050763|0.710235|2|O|-0.050763|0.289765|APT|charges:|1|1|N|0.177012|2|O|-0.177012|Sum|of|APT|charges|=|0.00000|APT|charges|with|hydrogens|summed|into|heavy|atoms:|1|1|N|0.177012|2|O|-0.177012|Electronic|spatial|extent|(au):|<R**2>=|40.4798|Charge=|0.0000|electrons|Dipole|moment|(field-independent|basis,|Debye):|X=|0.0000|Y=|0.0000|Z=|0.0964|Tot=|0.0964|Quadrupole|moment|(field-independent|basis,|Debye-Ang):|XX=|-10.4777|YY=|-9.4281|ZZ=|-11.3267|XY=|0.0000|XZ=|0.0000|YZ=|0.0000|Traceless|Quadrupole|moment|(field-independent|basis,|Debye-Ang):|XX=|-0.0669|YY=|0.9827|ZZ=|-0.9158|XY=|0.0000|XZ=|0.0000|YZ=|0.0000|Octapole|moment|(field-independent|basis,|Debye-Ang**2):|XXX=|0.0000|YYY=|0.0000|ZZZ=|2.5322|XYY=|0.0000|XXY=|0.0000|XXZ=|0.8584|XZZ=|0.0000|YZZ=|0.0000|YYZ=|0.4743|XYZ=|0.0000|Hexadecapole|moment|(field-independent|basis,|Debye-Ang**3):|XXXX=|-7.8304|YYYY=|-6.6160|ZZZZ=|-29.3433|XXXY=|0.0000|XXXZ=|0.0000|YYYX=|0.0000|YYYZ=|0.0000|ZZZX=|0.0000|ZZZY=|0.0000|XXYY=|-2.4077|XXZZ=|-6.4663|YYZZ=|-5.6418|XXYZ=|0.0000|YYXZ=|0.0000|ZZXY=|0.0000|N-N=|2.604511907657D+01|E-N=-3.572658233442D+02|KE=|1.290345244773D+02 (SG)|(SG)|(SG)|(SG)|(PI)|(PI)|(SG)|(PI)|Virtual|(PI)|(SG)|(SG)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(DLTA)|(DLTA)|(DLTA)|(DLTA)|(SG)|(PI)|(PI)|(SG)|Beta|Orbitals:|Occupied|(SG)|(SG)|(SG)|(SG)|(PI)|(PI)|(SG) 0 -129.7380494 0.753211 0. 0.750007 6.882E-10 1.667E-7 0.0048979 0.0072587 -0.6808945,0.730625,-0.0497305,0.,0.,0. C*V [C*(N1O1)] -0.0379154 0. 0. 0.5665175 0. 0. 0. -0.0176378 0. 0. 0. -0.0178434 -0.5665175 0. 0. 0. 0.0176378 0. 0. 0. 0.0178434 11.5004003|0.|5.1300634|0.|0.|4.9346387 0.000000289 -0.000000000 -0.000000000 -0.000000289 -0.000000000 -0.000000000 30.0061 AuxInfo=1/0/N:1,2/CRV:1.1,2.1/rA:2N1O1/rB:s1;/rC:;;