Gaussian 16 GINC-COMP-3-24 MICNIC Scalingfactors ES64L-G16RevC.01 25-Jul-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 2 2 4 4 37 (5D, 7F) 6-311++G(2d,2p) 1 1 C*V[C*(HO)] C*V[C*(HO)] RPBE0DH-FC 6-311++G(2d,2p) FOpt # opt freq 6-311++g(2d,2p) geom=connectivity pbe0 15.9994 1 1 AuxInfo=1/0/N:1/CRV:1.1/rA:2O1H/rB:s1;/rC:;; g16 /share/apps/G16revC.01/AVX2/g16/l1.exe "/scratch/25157.1.all.q/Gau-23581.inp" -scrdir="/scratch/25157.1.all.q/" nprocshared=4 mem=16GB chk=OH.chk # opt freq 6-311++g(2d,2p) geom=connectivity pbe0 1/18=20,19=15,38=1,57=2/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=1212,11=9,25=1,30=1,71=1,74=-78/1,2,3 4//1 5/5=2,38=5/2 8/6=4,10=2/1 9/15=2,16=-3/6 10/5=1/2 6/7=2,8=2,9=2,10=2/1 7/12=2/1,2,3,16 1/18=20,19=15/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=1212,11=9,25=1,30=1,71=1,74=-78/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 8/6=4,10=2/1 9/15=2,16=-3/6 10/5=1/2 7/12=2/1,2,3,16 1/18=20,19=15/3(-8) 2/9=110/2 6/7=2,8=2,9=2,10=2/1 99/9=10/99 Scaling factors Berny optimization. R1 1 2 0.9902 estimate|D2E/DX2 21 2 8 8 A1 A2 B1 B2 19 2 8 8 A1 A2 B1 B2 54 39 4.2751301321 2 1.00e+00 60 F Berny optimization. local minimum Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.37578 R1 1.93500 -0.00001 -0.00002 0.00000 -0.00002 1.93498 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000008 0.000011 0.000016 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.288202e-11 Optimization completed. -- Stationary point found. 1 10081003 10011000 15.9994 AuxInfo=1/0/N:1/CRV:1.1/rA:2O1H/rB:s1;/rC:;; HO(1+) C*V 4 C2V 4 C1 1 10081003 10011000 15.9994 AuxInfo=1/0/N:1/CRV:1.1/rA:2O1H/rB:s1;/rC:;; 0.0000000 543.6075416 543.6075416 10081003 10011000 15.9994 AuxInfo=1/0/N:1/CRV:1.1/rA:2O1H/rB:s1;/rC:;; HO(1+) C*V 4 C2V 4 C1 1 10081003 10011000 15.9994 AuxInfo=1/0/N:1/CRV:1.1/rA:2O1H/rB:s1;/rC:;; 0.0000000 508.3978625 508.3978625 = 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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)|(PI)|Virtual|(PI)|(SG)|(SG)|(PI)|(PI)|(SG)|(SG)|(SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG)|(SG)|(DLTA)|(DLTA)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG)|(DLTA)|(DLTA)|(PI)|(PI)|(SG)|(SG) IDoAtm=11 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=3708980. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=8.11D-04 Max=4.24D-03 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=9.35D-05 Max=3.64D-04 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.20D-05 Max=1.15D-04 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.54D-06 Max=1.90D-05 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.56D-07 Max=1.81D-06 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.50D-08 Max=1.46D-07 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.07D-09 Max=1.00D-08 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.22D-10 Max=6.21D-10 NDo= 1 LinEq1: Iter= 8 NonCon= 0 RMS=4.33D-12 Max=1.85D-11 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. 1 2 8 1 -0.000000000 -0.000000000 0.026415993 -0.000000000 -0.000000000 -0.026415993 0.026415993 0.015251280 IDoAtm=11 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=3708980. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=8.51D-04 Max=4.81D-03 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.05D-04 Max=4.59D-04 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.44D-05 Max=1.25D-04 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.89D-06 Max=2.17D-05 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.83D-07 Max=1.90D-06 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.71D-08 Max=1.58D-07 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.28D-09 Max=1.08D-08 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.32D-10 Max=6.56D-10 NDo= 1 LinEq1: Iter= 8 NonCon= 0 RMS=4.81D-12 Max=2.14D-11 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. 6 -75.0589148424 IDoAtm=11 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=3708980. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=8.59D-04 Max=4.93D-03 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.07D-04 Max=4.74D-04 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.49D-05 Max=1.26D-04 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.97D-06 Max=2.22D-05 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.89D-07 Max=1.92D-06 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.75D-08 Max=1.61D-07 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.31D-09 Max=1.10D-08 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.34D-10 Max=6.62D-10 NDo= 1 LinEq1: Iter= 8 NonCon= 0 RMS=4.90D-12 Max=2.21D-11 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. PT28.700S 2023-07-25T14:47:13.000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] (SG)|(SG)|(SG)|(PI)|Virtual|(PI)|(SG)|(SG)|(PI)|(PI)|(SG)|(SG)|(SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(?A)|(?A)|(?A)|(?A)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG)|(?B)|(?B)|(PI)|(PI)|(?B)|(SG)|Unable|to|determine|electronic|state:|partially|filled|degenerate|orbitals.|Alpha|occ.|eigenvalues|--|-20.34914|-1.64262|-1.06231|-0.94762|Alpha|virt.|eigenvalues|--|-0.66404|-0.24890|-0.10126|-0.06596|-0.06453|Alpha|virt.|eigenvalues|--|-0.04541|0.01261|0.22998|0.35661|0.36878|Alpha|virt.|eigenvalues|--|0.59488|0.67761|0.68792|0.95337|1.00131|Alpha|virt.|eigenvalues|--|1.06580|1.07374|1.36881|1.40064|1.87732|Alpha|virt.|eigenvalues|--|2.28790|3.35983|3.37330|3.69921|4.54496|Alpha|virt.|eigenvalues|--|4.58644|5.33576|6.26704|6.27643|6.41110|Alpha|virt.|eigenvalues|--|6.47031|6.92500|49.77990|Condensed|to|atoms|(all|electrons):|1|2|1|O|7.138686|0.258254|2|H|0.258254|0.344807|Mulliken|charges:|1|1|O|0.603060|2|H|0.396940|Sum|of|Mulliken|charges|=|1.00000|Mulliken|charges|with|hydrogens|summed|into|heavy|atoms:|1|1|O|1.000000|Electronic|spatial|extent|(au):|<R**2>=|11.0773|Charge=|1.0000|electrons|Dipole|moment|(field-independent|basis,|Debye):|X=|0.0000|Y=|0.0000|Z=|-1.9867|Tot=|1.9867|Quadrupole|moment|(field-independent|basis,|Debye-Ang):|XX=|-5.0737|YY=|-3.2318|ZZ=|-2.4073|XY=|0.0000|XZ=|0.0000|YZ=|0.0000|Traceless|Quadrupole|moment|(field-independent|basis,|Debye-Ang):|XX=|-1.5027|YY=|0.3391|ZZ=|1.1636|XY=|0.0000|XZ=|0.0000|YZ=|0.0000|Octapole|moment|(field-independent|basis,|Debye-Ang**2):|XXX=|0.0000|YYY=|0.0000|ZZZ=|-2.8044|XYY=|0.0000|XXY=|0.0000|XXZ=|-0.2513|XZZ=|0.0000|YZZ=|0.0000|YYZ=|-0.1166|XYZ=|0.0000|Hexadecapole|moment|(field-independent|basis,|Debye-Ang**3):|XXXX=|-3.2583|YYYY=|-1.5032|ZZZZ=|-2.0799|XXXY=|0.0000|XXXZ=|0.0000|YYYX=|0.0000|YYYZ=|0.0000|ZZZX=|0.0000|ZZZY=|0.0000|XXYY=|-0.7936|XXZZ=|-1.2676|YYZZ=|-0.9469|XXYZ=|0.0000|YYXZ=|0.0000|ZZXY=|0.0000|N-N=|4.275130132058D+00|E-N=-1.825710919618D+02|KE=|7.496938856413D+01 (SG)|(SG)|(SG)|(PI)|Virtual|(PI)|(SG)|(SG)|(PI)|(PI)|(SG)|(SG)|(SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(?A)|(?A)|(?A)|(?A)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG)|(?B)|(?B)|(PI)|(PI)|(?B)|(SG)|Unable|to|determine|electronic|state:|partially|filled|degenerate|orbitals.|Alpha|occ.|eigenvalues|--|-20.34576|-1.62979|-1.05145|-0.94234|Alpha|virt.|eigenvalues|--|-0.65908|-0.25950|-0.10544|-0.06544|-0.06405|Alpha|virt.|eigenvalues|--|-0.04720|0.01351|0.21877|0.35193|0.36367|Alpha|virt.|eigenvalues|--|0.60852|0.68111|0.69140|0.93983|0.99022|Alpha|virt.|eigenvalues|--|1.07006|1.07814|1.35415|1.38593|1.89471|Alpha|virt.|eigenvalues|--|2.25741|3.36473|3.37705|3.64553|4.54374|Alpha|virt.|eigenvalues|--|4.58514|5.27750|6.27178|6.28101|6.40572|Alpha|virt.|eigenvalues|--|6.46485|6.88923|49.77260|Condensed|to|atoms|(all|electrons):|1|2|1|O|7.163745|0.252302|2|H|0.252302|0.331650|Mulliken|charges:|1|1|O|0.583953|2|H|0.416047|Sum|of|Mulliken|charges|=|1.00000|Mulliken|charges|with|hydrogens|summed|into|heavy|atoms:|1|1|O|1.000000|Electronic|spatial|extent|(au):|<R**2>=|11.2169|Charge=|1.0000|electrons|Dipole|moment|(field-independent|basis,|Debye):|X=|0.0000|Y=|0.0000|Z=|-2.0688|Tot=|2.0688|Quadrupole|moment|(field-independent|basis,|Debye-Ang):|XX=|-5.1039|YY=|-3.2561|ZZ=|-2.2506|XY=|0.0000|XZ=|0.0000|YZ=|0.0000|Traceless|Quadrupole|moment|(field-independent|basis,|Debye-Ang):|XX=|-1.5670|YY=|0.2807|ZZ=|1.2863|XY=|0.0000|XZ=|0.0000|YZ=|0.0000|Octapole|moment|(field-independent|basis,|Debye-Ang**2):|XXX=|0.0000|YYY=|0.0000|ZZZ=|-3.0624|XYY=|0.0000|XXY=|0.0000|XXZ=|-0.2524|XZZ=|0.0000|YZZ=|0.0000|YYZ=|-0.1086|XYZ=|0.0000|Hexadecapole|moment|(field-independent|basis,|Debye-Ang**3):|XXXX=|-3.2936|YYYY=|-1.5255|ZZZZ=|-1.9140|XXXY=|0.0000|XXXZ=|0.0000|YYYX=|0.0000|YYYZ=|0.0000|ZZZX=|0.0000|ZZZY=|0.0000|XXYY=|-0.8032|XXZZ=|-1.3005|YYZZ=|-0.9761|XXYZ=|0.0000|YYXZ=|0.0000|ZZXY=|0.0000|N-N=|4.134361619412D+00|E-N=-1.823117152829D+02|KE=|7.492108652903D+01 0 -75.0589148 -75.0815001 7.73E-9 4.825E-6 C*V [C*(H1O1)] 0. 0. -0.8063329 -0.000000000 -0.000000000 -0.000008357 -0.000000000 -0.000000000 0.000008357 15.9994 AuxInfo=1/0/N:1/CRV:1.1/rA:2O1H/rB:s1;/rC:;; Gaussian 16 GINC-COMP-3-24 MICNIC Scaling factors ES64L-G16RevC.01 1 C*V[C*(HO)] RPBE0DH-FC 6-311++G(2d,2p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPBE0DH(FC)/6-311++G(2d,2p) Freq 10081003 10011000 15.9994 AuxInfo=1/0/N:1/CRV:1.1/rA:2O1H/rB:s1;/rC:;; Scaling factors Redundant internal coordinates found in file. (old form). Charge = 1 Multiplicity = 1 Berny optimization. R1 1 2 1.024 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. 0.36866 R1 1.93500 -0.00001 0.00000 -0.00002 -0.00002 1.93498 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000008 0.000011 0.000016 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.478076e-11 Optimization completed. -- Stationary point found. 1 6-311++G(2d,2p) (5D, 7F) 21 2 8 8 A1 A2 B1 B2 19 2 8 8 A1 A2 B1 B2 37 54 39 4 4 4.1343616194 2 2 2 1.00e+00 60 F HO(1+) C*V 4 C2V 4 C1 1 10081003 10011000 15.9994 AuxInfo=1/0/N:1/CRV:1.1/rA:2O1H/rB:s1;/rC:;; 0.0000000 508.3978625 508.3978625 (SG)|(SG)|(SG)|(PI)|Virtual|(PI)|(SG)|(SG)|(PI)|(PI)|(SG)|(SG)|(SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(?A)|(?A)|(?A)|(?A)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG)|(?B)|(?B)|(PI)|(PI)|(?B)|(SG) 1 -75.0589148424 IDoAtm=11 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=3695547. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 9. 6 vectors produced by pass 0 Test12= 1.47D-15 1.11D-08 XBig12= 1.22D+00 8.60D-01. AX will form 6 AO Fock derivatives at one time. 6 vectors produced by pass 1 Test12= 1.47D-15 1.11D-08 XBig12= 6.18D-02 1.08D-01. 6 vectors produced by pass 2 Test12= 1.47D-15 1.11D-08 XBig12= 6.66D-04 9.61D-03. 6 vectors produced by pass 3 Test12= 1.47D-15 1.11D-08 XBig12= 2.45D-06 4.89D-04. 6 vectors produced by pass 4 Test12= 1.47D-15 1.11D-08 XBig12= 9.35D-09 4.87D-05. 4 vectors produced by pass 5 Test12= 1.47D-15 1.11D-08 XBig12= 9.63D-12 9.79D-07. 1 vectors produced by pass 6 Test12= 1.47D-15 1.11D-08 XBig12= 2.12D-14 5.66D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 35 with 6 vectors. End of Minotr F.D. properties file 721 does not exist. IDoAtm=11 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=3708980. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=8.59D-04 Max=4.93D-03 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.07D-04 Max=4.74D-04 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.49D-05 Max=1.26D-04 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.97D-06 Max=2.22D-05 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.89D-07 Max=1.92D-06 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.75D-08 Max=1.61D-07 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.31D-09 Max=1.10D-08 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.34D-10 Max=6.62D-10 NDo= 1 LinEq1: Iter= 8 NonCon= 0 RMS=4.90D-12 Max=2.21D-11 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 PT24.400S 2023-07-25T14:47:20.000 2.756 -0.000 2.843 -0.000 -0.000 4.674 2.568 -0.000 3.398 -0.000 -0.000 4.777 -0.0020 -0.0018 0.0011 11.8080 28.8056 3205.4803 1 SG 3205.4803 1.0671 6.4601 319.9975 -0.00 -0.00 -0.06 -0.00 -0.00 1.00 8 1 298.150 1.00000 1 2 8 1 15.99491 1.00783 17.00274 0.00000 3.54986 3.54986 0.0 -0.0 1.0 0.0 1.0 0.0 1.0 0.0 0.0 1 24.39925 19173.0 4611.97 0.007303 0.009663 0.010607 -0.009062 -75.074197 -75.071837 -75.070893 -75.090562 6.064 4.968 41.398 0.000 0.000 0.000 0.889 2.981 34.437 0.592 1.987 6.961 4.582 0.000 0.000 0.147340e+05 4.168321 9.597914 0.336737e+08 7.527291 17.332227 0.437553e-03 -3.358970 -7.734313 0.100000e+01 0.000000 0.000000 0.100000e+01 0.000000 0.000000 0.275570e+07 6.440232 14.829183 0.122196e+02 1.087058 2.503044 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] (SG)|(SG)|(SG)|(PI)|Virtual|(PI)|(SG)|(SG)|(PI)|(PI)|(SG)|(SG)|(SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(?A)|(?A)|(?A)|(?A)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG)|(?B)|(?B)|(PI)|(PI)|(?B)|(SG)|Unable|to|determine|electronic|state:|partially|filled|degenerate|orbitals.|Alpha|occ.|eigenvalues|--|-20.34576|-1.62979|-1.05145|-0.94234|Alpha|virt.|eigenvalues|--|-0.65908|-0.25950|-0.10544|-0.06544|-0.06405|Alpha|virt.|eigenvalues|--|-0.04720|0.01351|0.21877|0.35193|0.36367|Alpha|virt.|eigenvalues|--|0.60852|0.68111|0.69140|0.93983|0.99022|Alpha|virt.|eigenvalues|--|1.07006|1.07814|1.35415|1.38593|1.89471|Alpha|virt.|eigenvalues|--|2.25741|3.36473|3.37705|3.64553|4.54374|Alpha|virt.|eigenvalues|--|4.58514|5.27750|6.27178|6.28101|6.40572|Alpha|virt.|eigenvalues|--|6.46485|6.88923|49.77260|Condensed|to|atoms|(all|electrons):|1|2|1|O|7.163745|0.252302|2|H|0.252302|0.331650|Mulliken|charges:|1|1|O|0.583953|2|H|0.416047|Sum|of|Mulliken|charges|=|1.00000|Mulliken|charges|with|hydrogens|summed|into|heavy|atoms:|1|1|O|1.000000|APT|charges:|1|1|O|0.442400|2|H|0.557600|Sum|of|APT|charges|=|1.00000|APT|charges|with|hydrogens|summed|into|heavy|atoms:|1|1|O|1.000000|Electronic|spatial|extent|(au):|<R**2>=|11.2169|Charge=|1.0000|electrons|Dipole|moment|(field-independent|basis,|Debye):|X=|0.0000|Y=|0.0000|Z=|-2.0688|Tot=|2.0688|Quadrupole|moment|(field-independent|basis,|Debye-Ang):|XX=|-5.1039|YY=|-3.2561|ZZ=|-2.2506|XY=|0.0000|XZ=|0.0000|YZ=|0.0000|Traceless|Quadrupole|moment|(field-independent|basis,|Debye-Ang):|XX=|-1.5670|YY=|0.2807|ZZ=|1.2863|XY=|0.0000|XZ=|0.0000|YZ=|0.0000|Octapole|moment|(field-independent|basis,|Debye-Ang**2):|XXX=|0.0000|YYY=|0.0000|ZZZ=|-3.0624|XYY=|0.0000|XXY=|0.0000|XXZ=|-0.2524|XZZ=|0.0000|YZZ=|0.0000|YYZ=|-0.1086|XYZ=|0.0000|Hexadecapole|moment|(field-independent|basis,|Debye-Ang**3):|XXXX=|-3.2936|YYYY=|-1.5255|ZZZZ=|-1.9140|XXXY=|0.0000|XXXZ=|0.0000|YYYX=|0.0000|YYYZ=|0.0000|ZZZX=|0.0000|ZZZY=|0.0000|XXYY=|-0.8032|XXZZ=|-1.3005|YYZZ=|-0.9761|XXYZ=|0.0000|YYXZ=|0.0000|ZZXY=|0.0000|N-N=|4.134361619412D+00|E-N=-1.823117156061D+02|KE=|7.492108672053D+01 0 -75.0589148 -75.0815001 6.76E-10 4.826E-6 0.0073026 0.0096631 -75.071837 -75.0708928 -75.0905623 C*V [C*(H1O1)] 0. 0. -0.8063329 0.4721721 0. 0. 0. 0.4721569 0. 0. 0. 0.3828701 0.5278279 0. 0. 0. 0.5278431 0. 0. 0. 0.6171299 2.7563132|0.|2.8432034|0.|0.|4.6738223 -0.000000000 -0.000000000 -0.000008360 -0.000000000 -0.000000000 0.000008360 15.9994 AuxInfo=1/0/N:1/CRV:1.1/rA:2O1H/rB:s1;/rC:;;