Gaussian 03 25-May-2011 Gaussian 03 1-Mar-2006 AM64L-G03RevD.02 RHF STO-3G FOpt #N hf/sto-3g FOpt=(CalcFC,z-matrix) Freq 0 0 0 0 0 0 61.947522 AuxInfo=1/0/N:1;2/CRV:2*1.2/rA:6nP2P2HHHH/rB:;s1;s1;s2;s2;/rC:0,0,1;0,0,-1;0,1.0342,1.8678;0,-1.0342,1.8678;1.0342,0,-1.8678;-1.0342,0,-1.8678; /usr/local/gaussian/g03.D02/g03/g03 /usr/local/gaussian/g03.D02/g03/l1.exe /nqs/cpye/Gau-3901.inp -scrdir=/nqs/cpye/ mem=1Gb NProcS=4 rwf=/nqs/cpye/ NoSave chk=PH2_bis_D2d.chk #N hf/sto-3g FOpt=(CalcFC,z-matrix) Freq 1/10=4,18=40,38=1/1,3 2/14=103,17=6,18=5,29=3,40=1/2 3/6=3,11=9,16=1,25=1,30=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=1,7=6/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,18=20,25=1/1,2,3,16 1/10=4,18=40/3(3) 2/29=3/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99//99 2/29=3/2 3/6=3,11=9,16=1,25=1,30=1/1,2,3 4/5=5,16=3/1 5/5=2,38=5/2 7//1,2,3,16 1/18=40/3(-5) 2/29=3/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 PH2_bis_D2d 0 1 Berny optimization. 3.00e-01 1.00e-07 1.00e-07 20 100 Berny optimization. local minimum Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) 1.10216 1.46903 1.82170 -6.20787473e-08 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000376 0.000297 0.000232 0.000193 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.419136e-08 Optimization completed. -- Stationary point found. 1 117.2186167 6.4654095 6.4654095 0 0 0 0 0 0 61.947522 AuxInfo=1/0/N:1;2/CRV:2*1.2/rA:6nP2P2HHHH/rB:;s1;s1;s2;s2;/rC:0,0,.9968;0,0,-.9968;0,1.1366,1.731;0,-1.1366,1.731;1.1366,0,-1.731;-1.1366,0,-1.731; 97.0332409 6.6297568 6.6297568 functional with IExCor= 205 diagonalized for initial guess. = 1.69D-01 ExpMax= 4.68D+02 ExpMxC= 4.68D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 : IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 = 1.000000 1.000000 1.000000 1.000000 (B2)|(A1)|(B2)|(A1)|(B2)|(A1)|(E)|(E)|(E)|(E)|(A1)|(B2)|(A1)|(E)|(E)|(E)|(E) (B2)|(E)|(E)|(A1)|(B2)|The|electronic|state|of|the|initial|guess|is|1-A1. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 1 2 3 4 5 6 15 15 1 1 1 1 0.013318368 0.000000000 0.000000000 -0.013318368 0.000000000 0.000000000 -0.015329990 0.000000000 0.018034979 -0.015329990 0.000000000 -0.018034979 0.015329990 0.018034979 0.000000000 0.015329990 -0.018034979 0.000000000 0.018034979 0.012008872 6 -675.986120310 0.0000 PT48.700S 2011-05-25T18:18:15.000 9.863 0.000 9.863 0.000 0.000 31.591 7.964 0.000 7.964 0.000 0.000 27.357 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] (B2)|(E)|(E)|(A1)|(B2)|The|electronic|state|is|1-A1.|Alpha|occ.|eigenvalues|--|-78.87289|-78.87280|-7.19926|-7.19794|-5.03063|Alpha|occ.|eigenvalues|--|-5.02929|-5.02845|-5.02845|-5.02482|-5.02482|Alpha|occ.|eigenvalues|--|-0.83472|-0.71478|-0.47728|-0.47246|-0.47246|Alpha|occ.|eigenvalues|--|-0.20161|-0.20161|Alpha|virt.|eigenvalues|--|0.28465|0.56633|0.56633|0.59676|0.76033|Condensed|to|atoms|(all|electrons):|1|2|3|4|5|6|1|P|13.855995|0.368360|0.339844|0.339844|-0.011524|-0.011524|2|P|0.368360|13.855995|-0.011524|-0.011524|0.339844|0.339844|3|H|0.339844|-0.011524|0.760558|-0.029559|0.000092|0.000092|4|H|0.339844|-0.011524|-0.029559|0.760558|0.000092|0.000092|5|H|-0.011524|0.339844|0.000092|0.000092|0.760558|-0.029559|6|H|-0.011524|0.339844|0.000092|0.000092|-0.029559|0.760558|Mulliken|atomic|charges:|1|1|P|0.119006|2|P|0.119006|3|H|-0.059503|4|H|-0.059503|5|H|-0.059503|6|H|-0.059503|Sum|of|Mulliken|charges=|0.00000|Atomic|charges|with|hydrogens|summed|into|heavy|atoms:|1|1|P|0.000000|2|P|0.000000|3|H|0.000000|4|H|0.000000|5|H|0.000000|6|H|0.000000|Sum|of|Mulliken|charges=|0.00000|APT|atomic|charges:|1|1|P|0.040332|2|P|0.040332|3|H|-0.020166|4|H|-0.020166|5|H|-0.020166|6|H|-0.020166|Sum|of|APT|charges=|0.00000|APT|Atomic|charges|with|hydrogens|summed|into|heavy|atoms:|1|1|P|0.000000|2|P|0.000000|3|H|0.000000|4|H|0.000000|5|H|0.000000|6|H|0.000000|Sum|of|APT|charges=|0.00000|Electronic|spatial|extent|(au):|<R**2>=|227.9402|Charge=|0.0000|electrons|Dipole|moment|(field-independent|basis,|Debye):|X=|0.0000|Y=|0.0000|Z=|0.0000|Tot=|0.0000|Quadrupole|moment|(field-independent|basis,|Debye-Ang):|XX=|-25.2924|YY=|-25.2924|ZZ=|-24.3339|XY=|0.0000|XZ=|0.0000|YZ=|0.0000|Traceless|Quadrupole|moment|(field-independent|basis,|Debye-Ang):|XX=|-0.3195|YY=|-0.3195|ZZ=|0.6390|XY=|0.0000|XZ=|0.0000|YZ=|0.0000|Octapole|moment|(field-independent|basis,|Debye-Ang**2):|XXX=|0.0000|YYY=|0.0000|ZZZ=|0.0000|XYY=|0.0000|XXY=|0.0000|XXZ=|-1.6346|XZZ=|0.0000|YZZ=|0.0000|YYZ=|1.6346|XYZ=|0.0000|Hexadecapole|moment|(field-independent|basis,|Debye-Ang**3):|XXXX=|-35.8263|YYYY=|-35.8263|ZZZZ=|-212.3389|XXXY=|0.0000|XXXZ=|0.0000|YYYX=|0.0000|YYYZ=|0.0000|ZZZX=|0.0000|ZZZY=|0.0000|XXYY=|-12.1136|XXZZ=|-43.8071|YYZZ=|-43.8071|XXYZ=|0.0000|YYXZ=|0.0000|ZZXY=|0.0000|N-N=|9.450581749006D+01|E-N=-1.797541972228D+03|KE=|6.679555429419D+02 (B2)|(A1)|(E)|(E)|(B2)|The|electronic|state|is|1-A1.|Alpha|occ.|eigenvalues|--|-78.86255|-78.86246|-7.19020|-7.18880|-5.02122|Alpha|occ.|eigenvalues|--|-5.02011|-5.01937|-5.01937|-5.01559|-5.01559|Alpha|occ.|eigenvalues|--|-0.83198|-0.70511|-0.49120|-0.49120|-0.44792|Alpha|occ.|eigenvalues|--|-0.19605|-0.19605|Alpha|virt.|eigenvalues|--|0.32571|0.53112|0.62711|0.62711|0.66353|Condensed|to|atoms|(all|electrons):|1|2|3|4|5|6|1|P|13.873842|0.364317|0.341786|0.341786|-0.014871|-0.014871|2|P|0.364317|13.873842|-0.014871|-0.014871|0.341786|0.341786|3|H|0.341786|-0.014871|0.744841|-0.018077|0.000163|0.000163|4|H|0.341786|-0.014871|-0.018077|0.744841|0.000163|0.000163|5|H|-0.014871|0.341786|0.000163|0.000163|0.744841|-0.018077|6|H|-0.014871|0.341786|0.000163|0.000163|-0.018077|0.744841|Mulliken|atomic|charges:|1|1|P|0.108011|2|P|0.108011|3|H|-0.054005|4|H|-0.054005|5|H|-0.054005|6|H|-0.054005|Sum|of|Mulliken|charges=|0.00000|Atomic|charges|with|hydrogens|summed|into|heavy|atoms:|1|1|P|0.000000|2|P|0.000000|3|H|0.000000|4|H|0.000000|5|H|0.000000|6|H|0.000000|Sum|of|Mulliken|charges=|0.00000|Electronic|spatial|extent|(au):|<R**2>=|222.7090|Charge=|0.0000|electrons|Dipole|moment|(field-independent|basis,|Debye):|X=|0.0000|Y=|0.0000|Z=|0.0000|Tot=|0.0000|Quadrupole|moment|(field-independent|basis,|Debye-Ang):|XX=|-25.1772|YY=|-25.1772|ZZ=|-23.6465|XY=|0.0000|XZ=|0.0000|YZ=|0.0000|Traceless|Quadrupole|moment|(field-independent|basis,|Debye-Ang):|XX=|-0.5102|YY=|-0.5102|ZZ=|1.0205|XY=|0.0000|XZ=|0.0000|YZ=|0.0000|Octapole|moment|(field-independent|basis,|Debye-Ang**2):|XXX=|0.0000|YYY=|0.0000|ZZZ=|0.0000|XYY=|0.0000|XXY=|0.0000|XXZ=|-1.9373|XZZ=|0.0000|YZZ=|0.0000|YYZ=|1.9373|XYZ=|0.0000|Hexadecapole|moment|(field-independent|basis,|Debye-Ang**3):|XXXX=|-37.4562|YYYY=|-37.4562|ZZZZ=|-200.4262|XXXY=|0.0000|XXXZ=|0.0000|YYYX=|0.0000|YYYZ=|0.0000|ZZZX=|0.0000|ZZZY=|0.0000|XXYY=|-12.8697|XXZZ=|-41.8063|YYZZ=|-41.8063|XXYZ=|0.0000|YYXZ=|0.0000|ZZXY=|0.0000|N-N=|9.495511860772D+01|E-N=-1.798728426959D+03|KE=|6.679954743204D+02 (B2)|(A1)|(B2)|(A1)|(B2)|(A1)|(E)|(E)|(E)|(E)|(A1)|(B2)|(A1)|(E)|(E)|(E)|(E) (B2)|(A1)|(B2)|(A1)|(B2)|(A1)|(E)|(E)|(E)|(E)|(A1)|(B2)|(E)|(E)|(A1)|(E)|(E) GINC-CL165 CPYE 2011-05-25T00:00:00.000 1 PH2_bis_D2d 0 1 P1X=0.99675528 H1AP=1.35314906 H1APX=122.85970926 Version=AM64L-G03RevD.02 State=1-A1 HF=-675.9861203 RMSD=1.789e-09 RMSF=4.464e-05 Thermal=0. Dipole=0.,0.,0. PG=D02D [C2(P1.P1),2SGD(H2)] 1 1. 1 P1X 2 90. 1 P1X 2 90. 3 180. 0 3 H1AP 1 H1APX 2 0. 0 3 H1AP 1 H1APX 2 180. 0 4 H1AP 1 H1APX 2 90. 0 4 H1AP 1 H1APX 2 -90. 0 Gaussian 03 3 D2D[C2(P.P),2SGD(H2)] RHF STO-3G Freq #N Geom=AllCheck Guess=Read SCRF=Check GenChk RHF/STO-3G Freq 0 0 0 0 0 0 61.947522 AuxInfo=1/0/N:1;2/CRV:2*1.2/rA:6nP2P2HHHH/rB:;s1;s1;s2;s2;/rC:.9968,0,0;-.9968,0,0;1.731,0,1.1366;1.731,0,-1.1366;-1.731,1.1366,0;-1.731,-1.1366,0; 2 #N Geom=AllCheck Guess=Read SCRF=Check GenChk RHF/STO-3G Freq 1/10=4,29=7,30=1,38=1,40=1,46=1/1,3 2/14=103,40=1/2 3/6=3,11=1,16=1,25=1,30=1,70=2,71=2/1,2,3 4/5=1,7=1/1 5/5=2,38=6/2 8/6=4,10=90,11=11/1 10/13=10/2 11/6=2,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1,46=1/3 99//99 PH2_bis_D2d Z-Matrix taken from the checkpoint file: PH2_bis_D2d.chk Charge = 0 Multiplicity = 1 X X,1,1. P,1,P1X,2,90. P,1,P1X,2,90.,3,180.,0 H,3,H1AP,1,H1APX,2,0.,0 H,3,H1AP,1,H1APX,2,180.,0 H,4,H1AP,1,H1APX,2,90.,0 H,4,H1AP,1,H1APX,2,-90.,0 Variables: P1X=0.99675528 H1AP=1.35314906 H1APX=122.85970926 Recover connectivity data from disk. Berny optimization. 3.00e-01 1.00e-07 1.00e-07 2 2 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. 1.17751 1.45297 1.82076 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000376 0.000297 0.000235 0.000194 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.567664e-08 Optimization completed. -- Stationary point found. 1 0.000000 1.993511 0.000000 1.353149 2.955056 0.000000 1.353149 2.955056 2.273295 0.000000 2.955056 1.353149 3.816899 3.816899 0.000000 2.955056 1.353149 3.816899 3.816899 2.273295 0.000000 H4P2 C2V 4 C2V 4 0 0 0 0 0 0 61.947522 AuxInfo=1/0/N:1;2/CRV:2*1.2/rA:6nP2P2HHHH/rB:;s1;s1;s2;s2;/rC:0,0,.9968;0,0,-.9968;0,1.1366,1.731;0,-1.1366,1.731;1.1366,0,-1.731;-1.1366,0,-1.731; 97.0332409 6.6297568 6.6297568 (B2)|(A1)|(B2)|(A1)|(B2)|(A1)|(E)|(E)|(E)|(E)|(A1)|(B2)|(E)|(E)|(A1)|(E)|(E) (B2)|(A1)|(E)|(E)|(B2)|Requested|convergence|on|RMS|density|matrix=1.00D-08|within|128|cycles. 1 -675.986120310 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 PT21.700S 2011-05-25T18:18:48.000 11.636 0.000 11.636 0.000 0.000 26.082 9.676 0.000 9.676 0.000 0.000 22.136 -1133.1047 -1133.1047 -33.7114 -7.5201 -7.5201 0.0020 0.0024 0.0032 698.1139 1 2 3 4 5 6 7 8 9 10 11 12 E|E|B1|A1|E|E|B2|A1|A1|B2|E|E -1133.1047 -1133.1047 698.1139 718.6102 779.1736 779.1736 1273.8265 1320.4617 3113.2292 3126.7782 3183.0444 3183.0444 1.1499 1.1499 1.0078 12.7781 1.0943 1.0943 1.0505 1.0361 1.0274 1.0268 1.0529 1.0529 0.8699 0.8699 0.2894 3.8878 0.3914 0.3914 1.0043 1.0644 5.8671 5.9146 6.2853 6.2853 236.7710 236.7710 0.0000 0.0000 35.8289 35.8289 422.4769 0.0000 0.0000 0.4713 0.0017 0.0017 1.7640 1.7640 13.7893 5.3166 4.1860 4.1860 9.6437 68.6468 174.7299 28.1976 55.1728 55.1728 0.7500 0.7500 0.7500 0.1296 0.7500 0.7500 0.7500 0.7115 0.0293 0.7500 0.7500 0.7500 0.8571 0.8571 0.8571 0.2294 0.8571 0.8571 0.8571 0.8314 0.0569 0.8571 0.8571 0.8571 0.07 0.00 0.00 -0.02 0.00 0.00 -0.70 0.00 0.00 -0.70 0.00 0.00 0.02 0.00 0.07 0.02 0.00 -0.07 0.00 -0.02 0.00 0.00 0.07 0.00 0.00 0.02 -0.07 0.00 0.02 0.07 0.00 -0.70 0.00 0.00 -0.70 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.50 0.00 0.00 -0.50 0.00 0.00 0.00 0.50 0.00 0.00 -0.50 0.00 0.00 0.00 0.44 0.00 0.00 -0.44 0.00 0.05 0.39 0.00 -0.05 0.39 0.05 0.00 -0.39 -0.05 0.00 -0.39 -0.02 0.00 0.00 0.05 0.00 0.00 -0.12 0.00 0.00 -0.12 0.00 0.00 -0.34 0.00 -0.61 -0.34 0.00 0.61 0.00 0.05 0.00 0.00 -0.02 0.00 0.00 -0.34 0.61 0.00 -0.34 -0.61 0.00 -0.12 0.00 0.00 -0.12 0.00 0.00 0.00 0.03 0.00 0.00 0.03 0.00 0.29 -0.41 0.00 -0.29 -0.41 -0.29 0.00 -0.41 0.29 0.00 -0.41 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 -0.28 0.41 0.00 0.28 0.41 -0.28 0.00 -0.41 0.28 0.00 -0.41 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.42 0.27 0.00 -0.42 0.27 0.42 0.00 -0.27 -0.42 0.00 -0.27 0.00 0.00 0.02 0.00 0.00 0.02 0.00 -0.42 -0.27 0.00 0.42 -0.27 0.42 0.00 -0.27 -0.42 0.00 -0.27 0.00 0.04 0.00 0.00 0.00 0.00 0.00 -0.59 -0.38 0.00 -0.59 0.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.59 0.00 0.38 -0.59 0.00 -0.38 15 15 1 1 1 1 298.150 1.00000 1 2 3 4 5 6 15 15 1 1 1 1 30.97376 30.97376 1.00783 1.00783 1.00783 1.00783 65.97883 18.59921 272.21831 272.21831 0.0 -0.66677 0.74526 0.0 0.74526 0.66677 1.0 0.0 0.0 4 4.65686 0.31818 0.31818 97.03324 6.62976 6.62976 108713.4 1004.43 1033.92 1121.06 1121.06 1832.75 1899.85 4479.24 4498.73 4579.69 4579.69 0.041407 0.044650 0.045594 0.017718 -675.944714 -675.941470 -675.940526 -675.968402 28.018 9.260 58.671 0.000 0.000 0.000 0.889 2.981 38.479 0.889 2.981 19.094 26.241 3.298 1.099 0.708578e-08 -8.149612 -18.765175 0.787270e+11 10.896124 25.089252 0.101245e-18 -18.994625 -43.736740 0.112489e+01 0.051111 0.117687 0.100000e+01 0.000000 0.000000 0.210650e+08 7.323562 16.863125 0.332239e+04 3.521451 8.108440 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] (B2)|(A1)|(E)|(E)|(B2)|The|electronic|state|is|1-A1.|Alpha|occ.|eigenvalues|--|-78.86255|-78.86246|-7.19020|-7.18880|-5.02122|Alpha|occ.|eigenvalues|--|-5.02011|-5.01937|-5.01937|-5.01559|-5.01559|Alpha|occ.|eigenvalues|--|-0.83198|-0.70511|-0.49120|-0.49120|-0.44792|Alpha|occ.|eigenvalues|--|-0.19605|-0.19605|Alpha|virt.|eigenvalues|--|0.32571|0.53112|0.62711|0.62711|0.66353|Condensed|to|atoms|(all|electrons):|1|2|3|4|5|6|1|P|13.873842|0.364317|0.341786|0.341786|-0.014871|-0.014871|2|P|0.364317|13.873842|-0.014871|-0.014871|0.341786|0.341786|3|H|0.341786|-0.014871|0.744841|-0.018077|0.000163|0.000163|4|H|0.341786|-0.014871|-0.018077|0.744841|0.000163|0.000163|5|H|-0.014871|0.341786|0.000163|0.000163|0.744841|-0.018077|6|H|-0.014871|0.341786|0.000163|0.000163|-0.018077|0.744841|Mulliken|atomic|charges:|1|1|P|0.108011|2|P|0.108011|3|H|-0.054005|4|H|-0.054005|5|H|-0.054005|6|H|-0.054005|Sum|of|Mulliken|charges=|0.00000|Atomic|charges|with|hydrogens|summed|into|heavy|atoms:|1|1|P|0.000000|2|P|0.000000|3|H|0.000000|4|H|0.000000|5|H|0.000000|6|H|0.000000|Sum|of|Mulliken|charges=|0.00000|APT|atomic|charges:|1|1|P|0.027734|2|P|0.027734|3|H|-0.013867|4|H|-0.013867|5|H|-0.013867|6|H|-0.013867|Sum|of|APT|charges=|0.00000|APT|Atomic|charges|with|hydrogens|summed|into|heavy|atoms:|1|1|P|0.000000|2|P|0.000000|3|H|0.000000|4|H|0.000000|5|H|0.000000|6|H|0.000000|Sum|of|APT|charges=|0.00000|Electronic|spatial|extent|(au):|<R**2>=|222.7090|Charge=|0.0000|electrons|Dipole|moment|(field-independent|basis,|Debye):|X=|0.0000|Y=|0.0000|Z=|0.0000|Tot=|0.0000|Quadrupole|moment|(field-independent|basis,|Debye-Ang):|XX=|-25.1772|YY=|-25.1772|ZZ=|-23.6465|XY=|0.0000|XZ=|0.0000|YZ=|0.0000|Traceless|Quadrupole|moment|(field-independent|basis,|Debye-Ang):|XX=|-0.5102|YY=|-0.5102|ZZ=|1.0205|XY=|0.0000|XZ=|0.0000|YZ=|0.0000|Octapole|moment|(field-independent|basis,|Debye-Ang**2):|XXX=|0.0000|YYY=|0.0000|ZZZ=|0.0000|XYY=|0.0000|XXY=|0.0000|XXZ=|-1.9373|XZZ=|0.0000|YZZ=|0.0000|YYZ=|1.9373|XYZ=|0.0000|Hexadecapole|moment|(field-independent|basis,|Debye-Ang**3):|XXXX=|-37.4562|YYYY=|-37.4562|ZZZZ=|-200.4262|XXXY=|0.0000|XXXZ=|0.0000|YYYX=|0.0000|YYYZ=|0.0000|ZZZX=|0.0000|ZZZY=|0.0000|XXYY=|-12.8697|XXZZ=|-41.8063|YYZZ=|-41.8063|XXYZ=|0.0000|YYXZ=|0.0000|ZZXY=|0.0000|N-N=|9.495511860772D+01|E-N=-1.798728426960D+03|KE=|6.679954743219D+02 (B2)|(A1)|(B2)|(A1)|(B2)|(A1)|(E)|(E)|(E)|(E)|(A1)|(B2)|(E)|(E)|(A1)|(E)|(E) GINC-CL165 CPYE 2011-05-25T00:00:00.000 1 PH2_bis_D2d 0 1 P1X=0.99675528 H1AP=1.35314906 H1APX=122.85970926 Version=AM64L-G03RevD.02 State=1-A1 HF=-675.9861203 RMSD=1.872e-10 RMSF=4.464e-05 ZeroPoint=0.0414067 Thermal=0.0446501 Dipole=0.,0.,0. DipoleDeriv=0.5429316,0.,0.,0.,-1.0456297,0.,0.,0.,0.5858993,0.5429316,0.,0.,0.,0.5858993,0.,0.,0.,-1.0456297,-0.2714658,0.,0.1438735,0.,0.3025704,0.,0.1755589,0.,-0.0727052,-0.2714658,0.,-0.1438735,0.,0.3025704,0.,-0.1755589,0.,-0.0727052,-0.2714658,-0.1438735,0.,-0.1755589,-0.0727052,0.,0.,0.,0.3025704,-0.2714658,0.1438735,0.,0.1755589,-0.0727052,0.,0.,0.,0.3025704 Polar=26.0815857,0.,11.6355602,0.,0.,11.6355602 PolarDeriv=-2.6504623,0.,1.2801589,0.,0.,0.6838103,0.,2.0156031,0.,0.,0.,0.,0.,0.,0.,-1.956172,0.,0.,2.6504623,0.,-0.6838103,0.,0.,-1.2801589,0.,1.9561719,0.,0.,0.,0.,0.,0.,0.,-2.0156031,0.,0.,6.1974106,0.,0.1216774,2.9227788,0.,0.4198517,0.,1.0622268,0.,0.,1.4525208,0.,1.9201962,0.,0.6146799,3.0481143,0.,5.4172475,6.1974106,0.,0.1216774,-2.9227788,0.,0.4198517,0.,1.0622268,0.,0.,-1.4525208,0.,-1.9201962,0.,-0.6146799,3.0481143,0.,-5.4172475,-6.1974106,2.9227789,-0.4198517,0.,0.,-0.1216774,1.9201963,-3.0481143,5.4172475,0.,0.,0.6146799,0.,0.,0.,-1.0622267,1.4525208,0.,-6.1974106,-2.9227789,-0.4198517,0.,0.,-0.1216774,-1.9201963,-3.0481143,-5.4172475,0.,0.,-0.6146799,0.,0.,0.,-1.0622267,-1.4525208,0. HyperPolar=-0.0000026,0.,-11.9330504,0.,0.0000002,0.,0.,11.9330503,0.,0. PG=D02D [C2(P1.P1),2SGD(H2)] NImag=2 1 1. 1 P1X 2 90. 1 P1X 2 90. 3 180. 0 3 H1AP 1 H1APX 2 0. 0 3 H1AP 1 H1APX 2 180. 0 4 H1AP 1 H1APX 2 90. 0 4 H1AP 1 H1APX 2 -90. 0 Gaussian 03 25-May-2011 Gaussian 03 1-Mar-2006 AM64L-G03RevD.02 RHF 3-21G FOpt #N hf/3-21g FOpt=(ReadFC,z-matrix) Freq geom=allcheck guess=read 0 0 0 0 0 0 61.947522 AuxInfo=1/0/N:1;2/CRV:2*1.2/rA:6nP2P2HHHH/rB:;s1;s1;s2;s2;/rC:0,0,.9968;0,0,-.9968;0,1.1366,1.731;0,-1.1366,1.731;1.1366,0,-1.731;-1.1366,0,-1.731; mem=1Gb NProcS=4 rwf=/nqs/cpye/ NoSave chk=PH2_bis_D2d.chk #N hf/3-21g FOpt=(ReadFC,z-matrix) Freq geom=allcheck guess=read 1/10=3,18=40,29=7,38=1/1,3 2/14=103,29=3,40=1/2 3/5=5,11=9,16=1,25=1,30=1/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=40/3(3) 2/29=3/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99//99 2/29=3/2 3/5=5,11=9,16=1,25=1,30=1/1,2,3 4/5=5,16=3/1 5/5=2,38=5/2 7//1,2,3,16 1/18=40/3(-5) 2/29=3/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Berny optimization. 3.00e-01 1.00e-07 1.00e-07 20 100 Berny optimization. local minimum Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.81634 1.38822 1.81484 -3.73706550e-08 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000284 0.000236 0.000284 0.000220 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.183185e-08 Optimization completed. -- Stationary point found. 1 97.0332409 6.6297568 6.6297568 0 0 0 0 0 0 61.947522 AuxInfo=1/0/N:1;2/CRV:2*1.2/rA:6nP2P2HHHH/rB:;s1;s1;s2;s2;/rC:0,0,1.0497;0,0,-1.0497;0,1.1823,1.7694;0,-1.1823,1.7694;1.1823,0,-1.7694;-1.1823,0,-1.7694; 89.6869988 6.0381361 6.0381361 -79.38190 -79.38146 -7.46336 -7.46196 -5.35234 -5.35196 -5.35005 -5.35005 -5.34540 -5.34540 -0.94225 -0.80181 -0.58057 -0.58057 -0.55879 -0.32384 -0.32384 0.12035 0.23365 0.23542 0.25724 0.25724 0.53709 0.55138 0.59172 0.59172 0.61205 0.67161 0.67161 0.78794 1.23202 1.23965 1.32334 1.32334 1-A1. Mulliken atomic charges: 1 1 2 3 4 5 6 P P H H H H -0.049037 -0.049037 0.024519 0.024519 0.024519 0.024519 0.00000 0.0000 0.0000 0.0000 0.0000 -31.1524 -31.1524 -26.1018 0.0000 0.0000 0.0000 -1.6835 -1.6835 3.3671 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -4.8825 0.0000 0.0000 4.8825 0.0000 -59.6223 -59.6223 -232.7627 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -20.5190 -52.9699 -52.9699 0.0000 0.0000 0.0000 (B2)|(A1)|(B2)|(A1)|(B2)|(A1)|(E)|(E)|(E)|(E)|(A1)|(B2)|(E)|(E)|(A1)|(E)|(E) (B2)|(A1)|(E)|(E)|(B2)|(A1)|(B2)|(A1)|(B2)|(A1)|(B2)|(E)|(E)|(E)|(E)|(E)|(E) 1 2 3 4 5 6 15 15 1 1 1 1 0.032117152 0.000000000 0.000000000 -0.032117152 0.000000000 0.000000000 0.007779508 0.000000000 0.015102145 0.007779508 0.000000000 -0.015102145 -0.007779508 0.015102145 0.000000000 -0.007779508 -0.015102145 0.000000000 0.032117152 0.013369545 7 -680.192154853 0.0000 PT50S 2011-05-25T18:20:04.000 -79.38992 -79.38965 -7.46669 -7.46552 -5.35541 -5.35488 -5.35396 -5.35396 -5.34932 -5.34932 -0.91781 -0.79622 -0.57424 -0.57424 -0.53475 -0.32124 -0.32124 0.09500 0.21036 0.21838 0.25243 0.25243 0.54483 0.59782 0.59782 0.60406 0.60808 0.67535 0.67535 0.76569 1.20976 1.21919 1.30476 1.30476 1-A1. Mulliken atomic charges: 1 1 2 3 4 5 6 P P H H H H -0.075398 -0.075398 0.037699 0.037699 0.037699 0.037699 0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 0.0000 0.0000 -31.3701 -31.3701 -25.7327 0.0000 0.0000 0.0000 -1.8791 -1.8791 3.7583 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -5.7662 0.0000 0.0000 5.7662 0.0000 -61.3001 -61.3001 -251.0765 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -21.3074 -56.3822 -56.3822 0.0000 0.0000 0.0000 (B2)|(A1)|(B2)|(E)|(E)|(A1)|(A1)|(E)|(E)|(B2)|(E)|(E)|(B2)|(B2)|(A1)|(E)|(E) (B2)|(A1)|(B2)|(E)|(E)|(A1)|(E)|(E)|(A1)|(B2)|(E)|(E)|(B2)|(B2)|(A1)|(E)|(E) (B2)|(A1)|(B2)|(A1)|(A1)|(B2)|(E)|(E)|(E)|(E)|(A1)|(B2)|(E)|(E)|(A1)|(E)|(E) (B2)|(A1)|(B2)|(A1)|(B2)|(A1)|(E)|(E)|(E)|(E)|(A1)|(B2)|(E)|(E)|(A1)|(E)|(E) GINC-CL165 CPYE 2011-05-25T00:00:00.000 1 PH2_bis_D2d 0 1 P1X=1.04970852 H1AP=1.38410744 H1APX=121.33028608 Version=AM64L-G03RevD.02 State=1-A1 HF=-680.1921549 RMSD=7.162e-10 RMSF=6.907e-05 Thermal=0. Dipole=0.,0.,0. PG=D02D [C2(P1.P1),2SGD(H2)] 1 1. 1 P1X 2 90. 1 P1X 2 90. 3 180. 0 3 H1AP 1 H1APX 2 0. 0 3 H1AP 1 H1APX 2 180. 0 4 H1AP 1 H1APX 2 90. 0 4 H1AP 1 H1APX 2 -90. 0 Gaussian 03 3 D2D[C2(P.P),2SGD(H2)] RHF 3-21G Freq #N Geom=AllCheck Guess=Read SCRF=Check GenChk RHF/3-21G Freq 0 0 0 0 0 0 61.947522 AuxInfo=1/0/N:1;2/CRV:2*1.2/rA:6nP2P2HHHH/rB:;s1;s1;s2;s2;/rC:1.0497,0,0;-1.0497,0,0;1.7694,0,1.1823;1.7694,0,-1.1823;-1.7694,1.1823,0;-1.7694,-1.1823,0; 2 #N Geom=AllCheck Guess=Read SCRF=Check GenChk RHF/3-21G Freq 1/10=4,29=7,30=1,38=1,40=1,46=1/1,3 2/14=103,40=1/2 3/5=5,11=1,16=1,25=1,30=1,70=2,71=2/1,2,3 4/5=1,7=1/1 5/5=2,38=6/2 8/6=4,10=90,11=11/1 10/13=10/2 11/6=2,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1,46=1/3 99//99 PH2_bis_D2d Z-Matrix taken from the checkpoint file: PH2_bis_D2d.chk Charge = 0 Multiplicity = 1 X X,1,1. P,1,P1X,2,90. P,1,P1X,2,90.,3,180.,0 H,3,H1AP,1,H1APX,2,0.,0 H,3,H1AP,1,H1APX,2,180.,0 H,4,H1AP,1,H1APX,2,90.,0 H,4,H1AP,1,H1APX,2,-90.,0 Variables: P1X=1.04970852 H1AP=1.38410744 H1APX=121.33028608 Recover connectivity data from disk. Berny optimization. 3.00e-01 1.00e-07 1.00e-07 2 2 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. 0.71286 1.02083 1.41473 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000284 0.000236 0.000318 0.000244 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.319842e-08 Optimization completed. -- Stationary point found. 1 0.000000 2.099417 0.000000 1.384107 3.056990 0.000000 1.384107 3.056990 2.364565 0.000000 3.056990 1.384107 3.913917 3.913917 0.000000 3.056990 1.384107 3.913917 3.913917 2.364565 0.000000 H4P2 C2V 4 C2V 4 0 0 0 0 0 0 61.947522 AuxInfo=1/0/N:1;2/CRV:2*1.2/rA:6nP2P2HHHH/rB:;s1;s1;s2;s2;/rC:0,0,1.0497;0,0,-1.0497;0,1.1823,1.7694;0,-1.1823,1.7694;1.1823,0,-1.7694;-1.1823,0,-1.7694; 89.6869988 6.0381361 6.0381361 (B2)|(A1)|(B2)|(A1)|(B2)|(A1)|(E)|(E)|(E)|(E)|(A1)|(B2)|(E)|(E)|(A1)|(E)|(E) (B2)|(A1)|(B2)|(E)|(E)|(A1)|(E)|(E)|(A1)|(B2)|(E)|(E)|(B2)|(B2)|(A1)|(E)|(E) 1 -680.192154853 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 PT21.400S 2011-05-25T18:20:35.000 -79.38992 -79.38965 -7.46669 -7.46552 -5.35541 -5.35488 -5.35396 -5.35396 -5.34932 -5.34932 -0.91781 -0.79622 -0.57424 -0.57424 -0.53475 -0.32124 -0.32124 0.09500 0.21036 0.21838 0.25243 0.25243 0.54483 0.59782 0.59782 0.60406 0.60808 0.67535 0.67535 0.76569 1.20976 1.21919 1.30476 1.30476 1-A1. Mulliken atomic charges: 1 1 2 3 4 5 6 P P H H H H -0.075398 -0.075398 0.037699 0.037699 0.037699 0.037699 0.00000 28.062 0.000 28.062 0.000 0.000 56.809 24.154 0.000 24.154 0.000 0.000 50.382 -826.4428 -826.4428 -2.5201 -2.5201 0.0024 0.0041 0.0045 28.1541 558.7026 1 2 3 4 5 6 7 8 9 10 11 12 E|E|A1|B1|E|E|B2|A1|A1|B2|E|E -826.4428 -826.4428 558.7026 608.1590 689.4082 689.4082 1086.1436 1137.4202 2614.1416 2616.1756 2663.2150 2663.2150 1.1474 1.1474 14.5894 1.0078 1.0862 1.0862 1.0540 1.0283 1.0249 1.0234 1.0539 1.0539 0.4617 0.4617 2.6832 0.2196 0.3042 0.3042 0.7326 0.7838 4.1266 4.1271 4.4043 4.4043 223.1780 223.1780 0.0000 0.0000 2.0594 2.0594 307.5943 0.0000 0.0000 8.8835 2.7721 2.7721 0.8480 0.8480 7.4226 21.2505 9.5310 9.5310 4.3020 66.8094 368.2383 161.4358 108.3330 108.3330 0.7500 0.7500 0.1663 0.7500 0.7500 0.7500 0.7500 0.6874 0.0487 0.7500 0.7500 0.7500 0.8571 0.8571 0.2852 0.8571 0.8571 0.8571 0.8571 0.8147 0.0928 0.8571 0.8571 0.8571 0.06 0.00 0.00 -0.02 0.00 0.00 -0.70 0.00 0.00 -0.70 0.00 0.00 0.03 0.00 0.09 0.03 0.00 -0.09 0.00 -0.02 0.00 0.00 0.06 0.00 0.00 0.03 -0.09 0.00 0.03 0.09 0.00 -0.70 0.00 0.00 -0.70 0.00 0.00 0.00 0.48 0.00 0.00 -0.48 0.00 0.08 0.36 0.00 -0.08 0.36 0.08 0.00 -0.36 -0.08 0.00 -0.36 0.00 0.00 0.00 0.00 0.00 0.00 0.50 0.00 0.00 -0.50 0.00 0.00 0.00 0.50 0.00 0.00 -0.50 0.00 -0.02 0.00 0.00 0.05 0.00 0.00 -0.14 0.00 0.00 -0.14 0.00 0.00 -0.33 0.00 -0.61 -0.33 0.00 0.61 0.00 0.05 0.00 0.00 -0.02 0.00 0.00 -0.33 0.61 0.00 -0.33 -0.61 0.00 -0.14 0.00 0.00 -0.14 0.00 0.00 0.00 0.03 0.00 0.00 0.03 0.00 0.26 -0.43 0.00 -0.26 -0.43 -0.26 0.00 -0.43 0.26 0.00 -0.43 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 -0.26 0.43 0.00 0.26 0.43 -0.26 0.00 -0.43 0.26 0.00 -0.43 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.43 0.25 0.00 -0.43 0.25 0.43 0.00 -0.25 -0.43 0.00 -0.25 0.00 0.00 0.02 0.00 0.00 0.02 0.00 -0.43 -0.25 0.00 0.43 -0.25 0.43 0.00 -0.25 -0.43 0.00 -0.25 0.00 0.04 0.00 0.00 0.00 0.00 0.00 -0.60 -0.37 0.00 -0.60 0.37 -0.02 0.01 0.01 -0.02 0.01 -0.01 0.00 0.00 0.00 0.04 0.00 0.00 0.01 0.02 0.01 0.01 0.02 -0.01 -0.60 0.00 0.37 -0.60 0.00 -0.37 15 15 1 1 1 1 298.150 1.00000 1 2 3 4 5 6 15 15 1 1 1 1 30.97376 30.97376 1.00783 1.00783 1.00783 1.00783 65.97883 20.12266 298.89045 298.89045 0.0 0.78552 -0.61883 0.0 0.61883 0.78552 1.0 0.0 0.0 4 4.30429 0.28978 0.28978 89.68700 6.03814 6.03814 91669.8 803.85 875.00 991.90 991.90 1562.72 1636.49 3761.16 3764.09 3831.77 3831.77 0.034915 0.038369 0.039314 0.011016 -680.157240 -680.153785 -680.152841 -680.181138 24.077 10.341 59.556 0.000 0.000 0.000 0.889 2.981 38.479 0.889 2.981 19.358 22.300 4.380 1.720 1 0.914 1.121 0.526 2 0.967 1.015 0.436 0.856629e-05 -5.067207 -11.667675 0.983159e+11 10.992624 25.311452 0.107174e-15 -15.969910 -36.772077 1 0.278536e+00 -0.555119 -1.278208 2 0.243465e+00 -0.613564 -1.412782 0.123004e+01 0.089921 0.207050 1 0.107235e+01 0.030336 0.069851 2 0.105613e+01 0.023715 0.054607 0.100000e+01 0.000000 0.000000 0.210650e+08 7.323562 16.863125 0.379438e+04 3.579141 8.241277 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 0.0000 0.0000 -31.3701 -31.3701 -25.7327 0.0000 0.0000 0.0000 -1.8791 -1.8791 3.7583 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -5.7662 0.0000 0.0000 5.7662 0.0000 -61.3001 -61.3001 -251.0765 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -21.3074 -56.3822 -56.3822 0.0000 0.0000 0.0000 (B2)|(A1)|(B2)|(E)|(E)|(A1)|(E)|(E)|(A1)|(B2)|(E)|(E)|(B2)|(B2)|(A1)|(E)|(E) (B2)|(A1)|(B2)|(A1)|(B2)|(A1)|(E)|(E)|(E)|(E)|(A1)|(B2)|(E)|(E)|(A1)|(E)|(E) GINC-CL165 CPYE 2011-05-25T00:00:00.000 1 PH2_bis_D2d 0 1 P1X=1.04970852 H1AP=1.38410744 H1APX=121.33028608 Version=AM64L-G03RevD.02 State=1-A1 HF=-680.1921549 RMSD=6.112e-11 RMSF=6.907e-05 ZeroPoint=0.0349152 Thermal=0.0383694 Dipole=0.,0.,0. DipoleDeriv=0.5177887,0.,0.,0.,-0.9229686,0.,0.,0.,0.4204029,0.5177886,0.,0.,0.,0.4204029,0.,0.,0.,-0.9229686,-0.2588944,0.,0.0472001,0.,0.3091129,0.,0.1020053,0.,-0.0578301,-0.2588944,0.,-0.0472001,0.,0.3091129,0.,-0.1020053,0.,-0.0578301,-0.2588943,-0.0472001,0.,-0.1020054,-0.0578301,0.,0.,0.,0.3091129,-0.2588943,0.0472001,0.,0.1020054,-0.0578301,0.,0.,0.,0.3091129 Polar=56.8094758,0.,28.0616565,-0.0000002,0.,28.0616565 PolarDeriv=-2.4761399,0.,3.3442673,-0.0000003,0.,-3.7358266,0.,8.4427532,0.,0.,0.,0.,0.0000007,0.,0.,0.1757284,0.,0.0000004,2.4761378,0.0000002,3.7358267,0.0000001,0.,-3.3442672,-0.0000002,-0.1757286,-0.0000004,0.,0.,0.,0.0000003,0.,0.,-8.4427515,0.,0.,7.5306463,0.,-1.1392198,4.2027617,0.,2.4008269,0.,0.2085158,0.,0.,1.8031654,0.,4.5587558,0.,-1.0797557,4.3420279,0.,8.3056811,7.5306466,0.,-1.1392198,-4.2027613,0.,2.4008269,0.,0.2085161,0.,0.,-1.8031654,0.,-4.5587567,0.,1.0797557,4.3420277,0.,-8.3056811,-7.5306453,4.2027612,-2.4008269,-0.0000002,0.,1.1392198,4.5587555,-4.3420278,8.305681,0.,0.,-1.0797557,0.,0.0000002,0.,-0.2085168,1.8031654,0.,-7.5306453,-4.2027612,-2.4008269,-0.0000002,0.,1.1392198,-4.5587555,-4.3420278,-8.305681,0.,0.,1.0797557,0.,-0.0000002,0.,-0.2085168,-1.8031654,0. HyperPolar=0.0000547,0.,-26.0523079,0.,0.0000105,0.,0.,26.0523089,0.,0.0000004 PG=D02D [C2(P1.P1),2SGD(H2)] NImag=2 1 1. 1 P1X 2 90. 1 P1X 2 90. 3 180. 0 3 H1AP 1 H1APX 2 0. 0 3 H1AP 1 H1APX 2 180. 0 4 H1AP 1 H1APX 2 90. 0 4 H1AP 1 H1APX 2 -90. 0 Gaussian 03 25-May-2011 Gaussian 03 1-Mar-2006 AM64L-G03RevD.02 RHF 6-31G(d) FOpt #N hf/6-31g*FOpt=(ReadFC,z-matrix) Freq geom=allcheck guess=read 0 0 0 0 0 0 61.947522 AuxInfo=1/0/N:1;2/CRV:2*1.2/rA:6nP2P2HHHH/rB:;s1;s1;s2;s2;/rC:0,0,1.0497;0,0,-1.0497;0,1.1823,1.7694;0,-1.1823,1.7694;1.1823,0,-1.7694;-1.1823,0,-1.7694; mem=1Gb NProcS=4 rwf=/nqs/cpye/ NoSave chk=PH2_bis_D2d.chk #N hf/6-31g* FOpt=(ReadFC,z-matrix) Freq geom=allcheck guess=read 1/10=3,18=40,29=7,38=1/1,3 2/14=103,29=3,40=1/2 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=40/3(3) 2/29=3/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99//99 2/29=3/2 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1/1,2,3 4/5=5,16=3/1 5/5=2,38=5/2 7//1,2,3,16 1/18=40/3(-5) 2/29=3/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Berny optimization. 3.00e-01 1.00e-07 1.00e-07 20 100 Berny optimization. local minimum Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.86957 1.08278 1.49139 0.00000000e+00 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000105 0.000063 0.000070 0.000041 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.196161e-09 Optimization completed. -- Stationary point found. 1 89.6869988 6.0381361 6.0381361 0 0 0 0 0 0 61.947522 AuxInfo=1/0/N:1;2/CRV:2*1.2/rA:6nP2P2HHHH/rB:;s1;s1;s2;s2;/rC:0,0,1.0062;0,0,-1.0062;0,1.155,1.7557;0,-1.155,1.7557;1.155,0,-1.7557;-1.155,0,-1.7557; 93.9784142 6.4932426 6.4932426 -79.94722 -79.94721 -7.49989 -7.49967 -5.39731 -5.39657 -5.39657 -5.39651 -5.39536 -5.39536 -0.90753 -0.78989 -0.57588 -0.57588 -0.53862 -0.31303 -0.31303 0.09715 0.19453 0.20242 0.23045 0.23045 0.36270 0.36731 0.43848 0.43848 0.44423 0.49683 0.49683 0.61537 0.87724 0.90725 0.90725 0.91714 0.92284 0.93464 0.94346 1.00417 1.00417 1.25841 1.33562 1.46003 1.50204 1.50204 3.72008 3.84632 1-A1. Mulliken atomic charges: 1 1 2 3 4 5 6 P P H H H H -0.121403 -0.121403 0.060702 0.060702 0.060702 0.060702 0.00000 0.0000 0.0000 0.0000 0.0000 -30.6594 -30.6594 -24.4823 0.0000 0.0000 0.0000 -2.0590 -2.0590 4.1180 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -6.4002 0.0000 0.0000 6.4002 0.0000 -60.3976 -60.3976 -241.5445 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -21.3490 -54.1863 -54.1863 0.0000 0.0000 0.0000 (B2)|(A1)|(B2)|(A1)|(B2)|(A1)|(E)|(E)|(E)|(E)|(A1)|(B2)|(E)|(E)|(A1)|(E)|(E) (B2)|(A1)|(B2)|(E)|(E)|(A1)|(E)|(E)|(A1)|(B2)|(E)|(E)|(B2)|(B2)|(A1)|(E)|(E)|(B2)|(A1)|(B2)|(A1)|(B2)|(A1)|(B1)|(A2)|(E)|(E)|(E)|(E) 1 2 3 4 5 6 15 15 1 1 1 1 -0.031860124 0.000000000 0.000000000 0.031860124 0.000000000 0.000000000 -0.000784353 0.000000000 -0.005071957 -0.000784353 0.000000000 0.005071957 0.000784353 -0.005071957 0.000000000 0.000784353 0.005071957 0.000000000 0.031860124 0.010892135 7 -683.664745387 0.0000 PT53.400S 2011-05-25T18:21:55.000 -79.94286 -79.94285 -7.49752 -7.49720 -5.39528 -5.39403 -5.39395 -5.39395 -5.39292 -5.39292 -0.92271 -0.78881 -0.57467 -0.57467 -0.55568 -0.31596 -0.31596 0.11117 0.20512 0.21709 0.22752 0.22752 0.34088 0.36627 0.43828 0.43828 0.44984 0.49613 0.49613 0.63278 0.86832 0.88293 0.88293 0.92508 0.94288 0.94626 0.95699 1.02481 1.02481 1.25819 1.34043 1.51937 1.53750 1.53750 3.72846 3.85414 1-A1. Mulliken atomic charges: 1 1 2 3 4 5 6 P P H H H H -0.102462 -0.102462 0.051231 0.051231 0.051231 0.051231 0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 0.0000 0.0000 -30.5083 -30.5083 -24.6949 0.0000 0.0000 0.0000 -1.9378 -1.9378 3.8756 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -5.6155 0.0000 0.0000 5.6155 0.0000 -59.3582 -59.3582 -228.8902 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -20.8233 -51.6412 -51.6412 0.0000 0.0000 0.0000 (B2)|(B2)|(A1)|(E)|(E)|(A1)|(A1)|(E)|(E)|(B2)|(E)|(E)|(B2)|(B1)|(E)|(E)|(B2)|(A1)|(A2)|(A1)|(E)|(E)|(B2)|(A1)|(B2)|(E)|(E)|(A1)|(B2) (B2)|(B2)|(A1)|(E)|(E)|(A1)|(A1)|(E)|(E)|(B2)|(E)|(E)|(B2)|(B1)|(E)|(E)|(B2)|(A2)|(A1)|(A1)|(E)|(E)|(B2)|(A1)|(B2)|(E)|(E)|(A1)|(B2) (B2)|(A1)|(A1)|(B2)|(A1)|(E)|(E)|(B2)|(E)|(E)|(A1)|(B2)|(E)|(E)|(A1)|(E)|(E) (B2)|(A1)|(A1)|(B2)|(A1)|(B2)|(E)|(E)|(E)|(E)|(A1)|(B2)|(E)|(E)|(A1)|(E)|(E) GINC-CL165 CPYE 2011-05-25T00:00:00.000 1 PH2_bis_D2d 0 1 P1X=1.00619153 H1AP=1.3768274 H1APX=122.97945858 Version=AM64L-G03RevD.02 State=1-A1 HF=-683.6647454 RMSD=2.082e-09 RMSF=4.908e-06 Thermal=0. Dipole=0.,0.,0. PG=D02D [C2(P1.P1),2SGD(H2)] 1 1. 1 P1X 2 90. 1 P1X 2 90. 3 180. 0 3 H1AP 1 H1APX 2 0. 0 3 H1AP 1 H1APX 2 180. 0 4 H1AP 1 H1APX 2 90. 0 4 H1AP 1 H1APX 2 -90. 0 Gaussian 03 3 D2D[C2(P.P),2SGD(H2)] RHF 6-31G(d) Freq #N Geom=AllCheck Guess=Read SCRF=Check GenChk RHF/6-31G(d) Freq 0 0 0 0 0 0 61.947522 AuxInfo=1/0/N:1;2/CRV:2*1.2/rA:6nP2P2HHHH/rB:;s1;s1;s2;s2;/rC:1.0062,0,0;-1.0062,0,0;1.7557,0,1.155;1.7557,0,-1.155;-1.7557,1.155,0;-1.7557,-1.155,0; 2 #N Geom=AllCheck Guess=Read SCRF=Check GenChk RHF/6-31G(d) Freq 1/10=4,29=7,30=1,38=1,40=1,46=1/1,3 2/14=103,40=1/2 3/5=1,6=6,7=1,11=1,16=1,25=1,30=1,70=2,71=2/1,2,3 4/5=1,7=1/1 5/5=2,38=6/2 8/6=4,10=90,11=11/1 10/13=10/2 11/6=2,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1,46=1/3 99//99 PH2_bis_D2d Z-Matrix taken from the checkpoint file: PH2_bis_D2d.chk Charge = 0 Multiplicity = 1 X X,1,1. P,1,P1X,2,90. P,1,P1X,2,90.,3,180.,0 H,3,H1AP,1,H1APX,2,0.,0 H,3,H1AP,1,H1APX,2,180.,0 H,4,H1AP,1,H1APX,2,90.,0 H,4,H1AP,1,H1APX,2,-90.,0 Variables: P1X=1.00619153 H1AP=1.3768274 H1APX=122.97945858 Recover connectivity data from disk. Berny optimization. 3.00e-01 1.00e-07 1.00e-07 2 2 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. 0.91399 1.14665 1.63318 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000105 0.000063 0.000069 0.000040 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.788707e-09 Optimization completed. -- Stationary point found. 1 0.000000 2.012383 0.000000 1.376827 2.993617 0.000000 1.376827 2.993617 2.309947 0.000000 2.993617 1.376827 3.872619 3.872619 0.000000 2.993617 1.376827 3.872619 3.872619 2.309947 0.000000 H4P2 C2V 4 C2V 4 0 0 0 0 0 0 61.947522 AuxInfo=1/0/N:1;2/CRV:2*1.2/rA:6nP2P2HHHH/rB:;s1;s1;s2;s2;/rC:0,0,1.0062;0,0,-1.0062;0,1.155,1.7557;0,-1.155,1.7557;1.155,0,-1.7557;-1.155,0,-1.7557; 93.9784142 6.4932426 6.4932426 (B2)|(A1)|(A1)|(B2)|(A1)|(B2)|(E)|(E)|(E)|(E)|(A1)|(B2)|(E)|(E)|(A1)|(E)|(E) (B2)|(B2)|(A1)|(E)|(E)|(A1)|(A1)|(E)|(E)|(B2)|(E)|(E)|(B2)|(B1)|(E)|(E)|(B2)|(A2)|(A1)|(A1)|(E)|(E)|(B2)|(A1)|(B2)|(E)|(E)|(A1)|(B2) 1 -683.664745387 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 PT21.800S 2011-05-25T18:22:27.000 -79.94286 -79.94285 -7.49752 -7.49720 -5.39528 -5.39403 -5.39395 -5.39395 -5.39292 -5.39292 -0.92271 -0.78881 -0.57467 -0.57467 -0.55568 -0.31596 -0.31596 0.11117 0.20512 0.21709 0.22752 0.22752 0.34088 0.36627 0.43828 0.43828 0.44984 0.49613 0.49613 0.63278 0.86832 0.88293 0.88293 0.92508 0.94288 0.94626 0.95699 1.02481 1.02481 1.25819 1.34043 1.51937 1.53750 1.53750 3.72846 3.85414 1-A1. Mulliken atomic charges: 1 1 2 3 4 5 6 P P H H H H -0.102462 -0.102462 0.051231 0.051231 0.051231 0.051231 0.00000 32.875 0.000 32.875 0.000 0.000 58.933 30.821 0.000 30.821 0.000 0.000 51.835 -867.9807 -867.9807 -2.4476 -2.4476 -0.0045 -0.0022 0.0027 9.5251 649.0649 1 2 3 4 5 6 7 8 9 10 11 12 E|E|A1|B1|E|E|B2|A1|A1|B2|E|E -867.9807 -867.9807 649.0649 679.7488 741.5221 741.5221 1189.6127 1205.3180 2751.6689 2756.5947 2787.9310 2787.9310 1.1583 1.1583 15.6349 1.0078 1.0885 1.0885 1.0520 1.0228 1.0255 1.0254 1.0531 1.0531 0.5141 0.5141 3.8808 0.2744 0.3526 0.3526 0.8771 0.8755 4.5750 4.5909 4.8227 4.8227 135.7083 135.7083 0.0000 0.0000 0.8843 0.8843 276.0766 0.0000 0.0000 31.1759 12.0951 12.0951 12.4542 12.4542 2.2279 1.8671 8.9447 8.9447 4.4126 65.4395 345.1191 149.4925 105.0871 105.0871 0.7500 0.7500 0.0122 0.7500 0.7500 0.7500 0.7500 0.6006 0.0729 0.7500 0.7500 0.7500 0.8571 0.8571 0.0240 0.8571 0.8571 0.8571 0.8571 0.7505 0.1360 0.8571 0.8571 0.8571 0.00 -0.02 0.00 0.00 0.07 0.00 0.00 0.03 -0.10 0.00 0.03 0.10 0.00 -0.70 0.00 0.00 -0.70 0.00 0.07 0.00 0.00 -0.02 0.00 0.00 -0.70 0.00 0.00 -0.70 0.00 0.00 0.03 0.00 0.10 0.03 0.00 -0.10 0.00 0.00 0.49 0.00 0.00 -0.49 0.00 0.09 0.35 0.00 -0.09 0.35 0.09 0.00 -0.35 -0.09 0.00 -0.35 0.00 0.00 0.00 0.00 0.00 0.00 0.50 0.00 0.00 -0.50 0.00 0.00 0.00 0.50 0.00 0.00 -0.50 0.00 0.00 0.05 0.00 0.00 -0.02 0.00 0.00 -0.34 0.60 0.00 -0.34 -0.60 0.00 -0.15 0.00 0.00 -0.15 0.00 -0.02 0.00 0.00 0.05 0.00 0.00 -0.15 0.00 0.00 -0.15 0.00 0.00 -0.34 0.00 -0.60 -0.34 0.00 0.60 0.00 0.00 0.03 0.00 0.00 0.03 0.00 0.28 -0.42 0.00 -0.28 -0.42 -0.28 0.00 -0.42 0.28 0.00 -0.42 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 -0.27 0.42 0.00 0.27 0.42 -0.27 0.00 -0.42 0.27 0.00 -0.42 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.42 0.26 0.00 -0.42 0.26 0.42 0.00 -0.26 -0.42 0.00 -0.26 0.00 0.00 0.02 0.00 0.00 0.02 0.00 -0.42 -0.26 0.00 0.42 -0.26 0.42 0.00 -0.26 -0.42 0.00 -0.26 0.00 0.00 0.00 0.04 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.59 0.00 0.38 -0.59 0.00 -0.38 0.00 0.04 0.00 0.00 0.00 0.00 0.00 -0.59 -0.38 0.00 -0.59 0.38 0.00 0.01 0.00 0.00 0.01 0.00 15 15 1 1 1 1 298.150 1.00000 1 2 3 4 5 6 15 15 1 1 1 1 30.97376 30.97376 1.00783 1.00783 1.00783 1.00783 65.97883 19.20378 277.94144 277.94144 0.0 0.78964 -0.61357 0.0 0.61357 0.78964 1.0 0.0 0.0 4 4.51025 0.31163 0.31163 93.97841 6.49324 6.49324 97441.3 933.86 978.01 1066.88 1066.88 1711.59 1734.18 3959.03 3966.12 4011.21 4011.21 0.037113 0.040430 0.041374 0.013363 -683.627632 -683.624315 -683.623371 -683.651382 25.370 9.679 58.954 0.000 0.000 0.000 0.889 2.981 38.479 0.889 2.981 19.167 23.593 3.717 1.308 0.713433e-06 -6.146647 -14.153177 0.840063e+11 10.924312 25.154158 0.982558e-17 -17.007642 -39.161542 0.115696e+01 0.063317 0.145792 0.100000e+01 0.000000 0.000000 0.210650e+08 7.323562 16.863125 0.344694e+04 3.537433 8.145241 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 0.0000 0.0000 -30.5083 -30.5083 -24.6949 0.0000 0.0000 0.0000 -1.9378 -1.9378 3.8756 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -5.6155 0.0000 0.0000 5.6155 0.0000 -59.3582 -59.3582 -228.8902 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -20.8233 -51.6412 -51.6412 0.0000 0.0000 0.0000 (B2)|(B2)|(A1)|(E)|(E)|(A1)|(A1)|(E)|(E)|(B2)|(E)|(E)|(B2)|(B1)|(E)|(E)|(B2)|(A2)|(A1)|(A1)|(E)|(E)|(B2)|(A1)|(B2)|(E)|(E)|(A1)|(B2) (B2)|(A1)|(A1)|(B2)|(A1)|(B2)|(E)|(E)|(E)|(E)|(A1)|(B2)|(E)|(E)|(A1)|(E)|(E) GINC-CL165 CPYE 2011-05-25T00:00:00.000 1 PH2_bis_D2d 0 1 P1X=1.00619153 H1AP=1.3768274 H1APX=122.97945858 Version=AM64L-G03RevD.02 State=1-A1 HF=-683.6647454 RMSD=1.721e-10 RMSF=4.908e-06 ZeroPoint=0.0371134 Thermal=0.04043 Dipole=0.,0.,0. DipoleDeriv=0.5298335,0.,0.,0.,-0.7345219,0.,0.,0.,0.4277672,0.5298335,0.,0.,0.,0.4277672,0.,0.,0.,-0.7345219,-0.2649168,0.,0.0102915,0.,0.239835,0.,0.068271,0.,-0.0864577,-0.2649168,0.,-0.0102915,0.,0.239835,0.,-0.068271,0.,-0.0864577,-0.2649168,-0.0102915,0.,-0.0682711,-0.0864577,0.,0.,0.,0.239835,-0.2649168,0.0102915,0.,0.0682711,-0.0864577,0.,0.,0.,0.239835 Polar=58.932895,0.,32.8750374,0.,0.,32.8750374 PolarDeriv=-8.4029837,0.,4.1416281,-0.0000011,0.,-3.1609545,0.,11.855029,0.,0.,0.,0.,-0.000003,0.,-0.0000008,1.4051323,0.,0.0000008,8.4029826,0.0000012,3.1609542,0.0000003,0.,-4.1416281,0.0000017,-1.4051322,-0.0000006,0.,0.,0.0000007,0.0000009,0.,0.,-11.8550288,0.,0.0000002,7.7024236,0.,-1.0509718,4.4039037,0.,2.6003199,0.,-1.1002511,0.,0.,0.5344773,0.,4.4270735,0.,-1.5198945,4.1246973,0.,7.4239611,7.7024232,0.,-1.0509718,-4.4039039,0.,2.6003198,0.,-1.100251,0.,0.,-0.5344774,0.,-4.4270734,0.,1.5198945,4.1246976,0.,-7.4239613,-7.7024228,4.4039039,-2.6003198,0.,0.,1.0509718,4.4270731,-4.1246975,7.4239611,0.,0.,-1.5198944,0.0000001,0.,0.,1.1002509,0.5344775,0.,-7.7024228,-4.4039039,-2.6003198,0.,0.,1.0509718,-4.4270731,-4.1246975,-7.4239611,0.,0.,1.5198944,0.0000001,0.,0.,1.1002509,-0.5344775,0. HyperPolar=0.000022,0.,8.077352,0.,0.0000021,0.,-0.000001,-8.0773585,0.,0.0000017 PG=D02D [C2(P1.P1),2SGD(H2)] NImag=2 1 1. 1 P1X 2 90. 1 P1X 2 90. 3 180. 0 3 H1AP 1 H1APX 2 0. 0 3 H1AP 1 H1APX 2 180. 0 4 H1AP 1 H1APX 2 90. 0 4 H1AP 1 H1APX 2 -90. 0 Gaussian 03 25-May-2011 Gaussian 03 1-Mar-2006 AM64L-G03RevD.02 RHF 6-31+G(d) FOpt #N hf/6-31+g* FOpt=(ReadFC,z-matrix) Freq geom=allcheck guess=read 0 0 0 0 0 0 61.947522 AuxInfo=1/0/N:1;2/CRV:2*1.2/rA:6nP2P2HHHH/rB:;s1;s1;s2;s2;/rC:0,0,1.0062;0,0,-1.0062;0,1.155,1.7557;0,-1.155,1.7557;1.155,0,-1.7557;-1.155,0,-1.7557; mem=1Gb NProcS=4 rwf=/nqs/cpye/ NoSave chk=PH2_bis_D2d.chk #N hf/6-31+g* FOpt=(ReadFC,z-matrix) Freq geom=allcheck guess=read 1/10=3,18=40,29=7,38=1/1,3 2/14=103,29=3,40=1/2 3/5=1,6=6,7=11,11=9,16=1,25=1,30=1/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=40/3(3) 2/29=3/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99//99 2/29=3/2 3/5=1,6=6,7=11,11=9,16=1,25=1,30=1/1,2,3 4/5=5,16=3/1 5/5=2,38=5/2 7//1,2,3,16 1/18=40/3(-5) 2/29=3/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Berny optimization. 3.00e-01 1.00e-07 1.00e-07 20 100 Berny optimization. local minimum Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.90797 1.14666 1.63272 0.00000000e+00 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000008 0.000013 0.000009 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.120554e-10 Optimization completed. -- Stationary point found. 1 93.9784142 6.4932426 6.4932426 0 0 0 0 0 0 61.947522 AuxInfo=1/0/N:1;2/CRV:2*1.2/rA:6nP2P2HHHH/rB:;s1;s1;s2;s2;/rC:0,0,1.007;0,0,-1.007;0,1.1559,1.7546;0,-1.1559,1.7546;1.1559,0,-1.7546;-1.1559,0,-1.7546; 93.8329897 6.4859074 6.4859074 -79.94702 -79.94702 -7.50109 -7.50077 -5.39888 -5.39762 -5.39754 -5.39754 -5.39656 -5.39656 -0.92607 -0.79166 -0.57739 -0.57739 -0.55880 -0.31842 -0.31842 0.05524 0.06984 0.09736 0.09736 0.10833 0.12102 0.12102 0.13903 0.16703 0.22320 0.22641 0.22792 0.22792 0.44752 0.53498 0.56517 0.56517 0.59636 0.60685 0.60685 0.69666 0.86480 0.88016 0.88016 0.92936 0.93935 0.95112 0.98867 1.03269 1.03269 1.28738 1.36272 1.52604 1.55276 1.55276 3.72805 3.85345 1-A1. Mulliken atomic charges: 1 1 2 3 4 5 6 P P H H H H -0.106278 -0.106278 0.053139 0.053139 0.053139 0.053139 0.00000 0.0000 0.0000 0.0000 0.0000 -30.8939 -30.8939 -25.1798 0.0000 0.0000 0.0000 -1.9047 -1.9047 3.8094 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -5.8502 0.0000 0.0000 5.8502 0.0000 -62.8538 -62.8538 -234.7653 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -21.9607 -53.7045 -53.7045 0.0000 0.0000 0.0000 (B2)|(A1)|(A1)|(B2)|(A1)|(B2)|(E)|(E)|(E)|(E)|(A1)|(B2)|(E)|(E)|(A1)|(E)|(E) (B2)|(B2)|(A1)|(E)|(E)|(A1)|(A1)|(E)|(E)|(B2)|(E)|(E)|(B2)|(B1)|(E)|(E)|(B2)|(A2)|(A1)|(A1)|(E)|(E)|(B2)|(A1)|(B2)|(E)|(E)|(A1)|(B2)|(A1)|(B2)|(A1)|(B2)|(E)|(E)|(E)|(E) 1 2 3 4 5 6 15 15 1 1 1 1 0.000972925 0.000000000 0.000000000 -0.000972925 0.000000000 0.000000000 -0.000194373 0.000000000 0.000007567 -0.000194373 0.000000000 -0.000007567 0.000194373 0.000007567 0.000000000 0.000194373 -0.000007567 0.000000000 0.000972925 0.000337023 7 -683.666128703 0.0000 PT28.100S 2011-05-25T18:23:10.000 -79.94699 -79.94698 -7.50105 -7.50073 -5.39883 -5.39758 -5.39750 -5.39750 -5.39652 -5.39652 -0.92582 -0.79174 -0.57763 -0.57763 -0.55836 -0.31832 -0.31832 0.05524 0.06985 0.09737 0.09737 0.10832 0.12102 0.12102 0.13891 0.16702 0.22281 0.22601 0.22819 0.22819 0.44793 0.53507 0.56509 0.56509 0.59628 0.60693 0.60693 0.69638 0.86497 0.88085 0.88085 0.92900 0.93917 0.95069 0.98814 1.03251 1.03251 1.28772 1.36337 1.52522 1.55221 1.55221 3.72790 3.85342 1-A1. Mulliken atomic charges: 1 1 2 3 4 5 6 P P H H H H -0.106835 -0.106835 0.053417 0.053417 0.053417 0.053417 0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 0.0000 0.0000 -30.8949 -30.8949 -25.1765 0.0000 0.0000 0.0000 -1.9061 -1.9061 3.8123 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -5.8708 0.0000 0.0000 5.8708 0.0000 -62.8810 -62.8810 -234.9076 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -21.9757 -53.7359 -53.7359 0.0000 0.0000 0.0000 (B2)|(A1)|(E)|(E)|(A1)|(E)|(E)|(B2)|(B2)|(A1)|(B2)|(E)|(E)|(A1)|(A1)|(E)|(E)|(B2)|(E)|(E)|(B2)|(B1)|(E)|(E)|(B2)|(A2)|(A1)|(A1)|(E)|(E)|(B2)|(A1)|(B2)|(E)|(E)|(A1)|(B2) (B2)|(A1)|(E)|(E)|(A1)|(E)|(E)|(B2)|(B2)|(A1)|(B2)|(E)|(E)|(A1)|(A1)|(E)|(E)|(B2)|(E)|(E)|(B2)|(B1)|(E)|(E)|(B2)|(A2)|(A1)|(A1)|(E)|(E)|(B2)|(A1)|(B2)|(E)|(E)|(A1)|(B2) (B2)|(A1)|(A1)|(B2)|(A1)|(B2)|(E)|(E)|(E)|(E)|(A1)|(B2)|(E)|(E)|(A1)|(E)|(E) (B2)|(A1)|(A1)|(B2)|(A1)|(B2)|(E)|(E)|(E)|(E)|(A1)|(B2)|(E)|(E)|(A1)|(E)|(E) GINC-CL165 CPYE 2011-05-25T00:00:00.000 1 PH2_bis_D2d 0 1 P1X=1.00698241 H1AP=1.37658047 H1APX=122.89511655 Version=AM64L-G03RevD.02 State=1-A1 HF=-683.6661287 RMSD=5.088e-09 RMSF=2.304e-06 Thermal=0. Dipole=0.,0.,0. PG=D02D [C2(P1.P1),2SGD(H2)] 1 1. 1 P1X 2 90. 1 P1X 2 90. 3 180. 0 3 H1AP 1 H1APX 2 0. 0 3 H1AP 1 H1APX 2 180. 0 4 H1AP 1 H1APX 2 90. 0 4 H1AP 1 H1APX 2 -90. 0 Gaussian 03 3 D2D[C2(P.P),2SGD(H2)] RHF 6-31+G(d) Freq #N Geom=AllCheck Guess=Read SCRF=Check GenChk RHF/6-31+G(d) Freq 0 0 0 0 0 0 61.947522 AuxInfo=1/0/N:1;2/CRV:2*1.2/rA:6nP2P2HHHH/rB:;s1;s1;s2;s2;/rC:1.007,0,0;-1.007,0,0;1.7546,0,1.1559;1.7546,0,-1.1559;-1.7546,1.1559,0;-1.7546,-1.1559,0; 2 #N Geom=AllCheck Guess=Read SCRF=Check GenChk RHF/6-31+G(d) Freq 1/10=4,29=7,30=1,38=1,40=1,46=1/1,3 2/14=103,40=1/2 3/5=1,6=6,7=11,11=1,16=1,25=1,30=1,70=2,71=2/1,2,3 4/5=1,7=1/1 5/5=2,38=6/2 8/6=4,10=90,11=11/1 10/13=10/2 11/6=2,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1,46=1/3 99//99 PH2_bis_D2d Z-Matrix taken from the checkpoint file: PH2_bis_D2d.chk Charge = 0 Multiplicity = 1 X X,1,1. P,1,P1X,2,90. P,1,P1X,2,90.,3,180.,0 H,3,H1AP,1,H1APX,2,0.,0 H,3,H1AP,1,H1APX,2,180.,0 H,4,H1AP,1,H1APX,2,90.,0 H,4,H1AP,1,H1APX,2,-90.,0 Variables: P1X=1.00698241 H1AP=1.37658047 H1APX=122.89511655 Recover connectivity data from disk. Berny optimization. 3.00e-01 1.00e-07 1.00e-07 2 2 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. 0.90505 1.14397 1.62468 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000008 0.000013 0.000009 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.125153e-10 Optimization completed. -- Stationary point found. 1 0.000000 2.013965 0.000000 1.376580 2.993728 0.000000 1.376580 2.993728 2.311736 0.000000 2.993728 1.376580 3.871259 3.871259 0.000000 2.993728 1.376580 3.871259 3.871259 2.311736 0.000000 H4P2 C2V 4 C2V 4 0 0 0 0 0 0 61.947522 AuxInfo=1/0/N:1;2/CRV:2*1.2/rA:6nP2P2HHHH/rB:;s1;s1;s2;s2;/rC:0,0,1.007;0,0,-1.007;0,1.1559,1.7546;0,-1.1559,1.7546;1.1559,0,-1.7546;-1.1559,0,-1.7546; 93.8329897 6.4859074 6.4859074 (B2)|(A1)|(A1)|(B2)|(A1)|(B2)|(E)|(E)|(E)|(E)|(A1)|(B2)|(E)|(E)|(A1)|(E)|(E) (B2)|(A1)|(E)|(E)|(A1)|(E)|(E)|(B2)|(B2)|(A1)|(B2)|(E)|(E)|(A1)|(A1)|(E)|(E)|(B2)|(E)|(E)|(B2)|(B1)|(E)|(E)|(B2)|(A2)|(A1)|(A1)|(E)|(E)|(B2)|(A1)|(B2)|(E)|(E)|(A1)|(B2) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 PT24.300S 2011-05-25T18:23:45.000 -79.94699 -79.94698 -7.50105 -7.50073 -5.39883 -5.39758 -5.39750 -5.39750 -5.39652 -5.39652 -0.92582 -0.79174 -0.57763 -0.57763 -0.55836 -0.31832 -0.31832 0.05524 0.06985 0.09737 0.09737 0.10832 0.12102 0.12102 0.13891 0.16702 0.22281 0.22601 0.22819 0.22819 0.44793 0.53507 0.56509 0.56509 0.59628 0.60693 0.60693 0.69638 0.86497 0.88085 0.88085 0.92900 0.93917 0.95069 0.98814 1.03251 1.03251 1.28772 1.36337 1.52522 1.55221 1.55221 3.72790 3.85342 1-A1. Mulliken atomic charges: 1 1 2 3 4 5 6 P P H H H H -0.106835 -0.106835 0.053417 0.053417 0.053417 0.053417 0.00000 41.073 0.000 41.073 0.000 0.000 62.531 36.000 0.000 36.000 0.000 0.000 53.427 -869.0629 -869.0629 -2.7901 -1.4067 -1.4067 -0.0001 0.0031 0.0055 645.6357 1 2 3 4 5 6 7 8 9 10 11 12 E|E|A1|B1|E|E|B2|A1|A1|B2|E|E -869.0629 -869.0629 645.6357 673.2928 740.0056 740.0056 1185.2922 1202.2827 2749.7157 2754.4680 2786.6284 2786.6284 1.1579 1.1579 15.6912 1.0078 1.0883 1.0883 1.0520 1.0226 1.0255 1.0253 1.0532 1.0532 0.5153 0.5153 3.8537 0.2692 0.3511 0.3511 0.8708 0.8709 4.5684 4.5835 4.8185 4.8185 129.4443 129.4443 0.0000 0.0000 0.2318 0.2318 284.8859 0.0000 0.0000 25.9832 6.0144 6.0144 15.1333 15.1333 6.7576 2.0638 6.2191 6.2191 3.0057 69.7757 369.5286 114.8019 120.6283 120.6283 0.7500 0.7500 0.0160 0.7500 0.7500 0.7500 0.7500 0.7161 0.0674 0.7500 0.7500 0.7500 0.8571 0.8571 0.0315 0.8571 0.8571 0.8571 0.8571 0.8346 0.1263 0.8571 0.8571 0.8571 0.00 -0.02 0.00 0.00 0.07 0.00 0.00 0.03 -0.10 0.00 0.03 0.10 0.00 -0.70 0.00 0.00 -0.70 0.00 0.07 0.00 0.00 -0.02 0.00 0.00 -0.70 0.00 0.00 -0.70 0.00 0.00 0.03 0.00 0.10 0.03 0.00 -0.10 0.00 0.00 0.49 0.00 0.00 -0.49 0.00 0.09 0.34 0.00 -0.09 0.34 0.09 0.00 -0.34 -0.09 0.00 -0.34 0.00 0.00 0.00 0.00 0.00 0.00 0.50 0.00 0.00 -0.50 0.00 0.00 0.00 0.50 0.00 0.00 -0.50 0.00 0.00 0.05 0.00 0.00 -0.02 0.00 0.00 -0.34 0.60 0.00 -0.34 -0.60 0.00 -0.15 0.00 0.00 -0.15 0.00 -0.02 0.00 0.00 0.05 0.00 0.00 -0.15 0.00 0.00 -0.15 0.00 0.00 -0.34 0.00 -0.60 -0.34 0.00 0.60 0.00 0.00 0.03 0.00 0.00 0.03 0.00 0.27 -0.42 0.00 -0.27 -0.42 -0.27 0.00 -0.42 0.27 0.00 -0.42 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 -0.27 0.42 0.00 0.27 0.42 -0.27 0.00 -0.42 0.27 0.00 -0.42 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.43 0.26 0.00 -0.43 0.26 0.43 0.00 -0.26 -0.43 0.00 -0.26 0.00 0.00 0.02 0.00 0.00 0.02 0.00 -0.43 -0.26 0.00 0.43 -0.26 0.43 0.00 -0.26 -0.43 0.00 -0.26 0.00 0.04 0.00 0.00 0.00 0.00 0.00 -0.59 -0.38 0.00 -0.59 0.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.59 0.00 0.38 -0.59 0.00 -0.38 15 15 1 1 1 1 298.150 1.00000 1 2 3 4 5 6 15 15 1 1 1 1 30.97376 30.97376 1.00783 1.00783 1.00783 1.00783 65.97883 19.23355 278.25578 278.25578 0.0 -0.63974 0.76859 0.0 0.76859 0.63974 1.0 0.0 0.0 4 4.50327 0.31127 0.31127 93.83299 6.48591 6.48591 97280.1 928.92 968.72 1064.70 1064.70 1705.37 1729.81 3956.22 3963.06 4009.33 4009.33 0.037052 0.040375 0.041319 0.013298 -683.629077 -683.625754 -683.624810 -683.652831 25.335 9.709 58.975 0.000 0.000 0.000 0.889 2.981 38.479 0.889 2.981 19.171 23.558 3.748 1.326 0.764770e-06 -6.116469 -14.083691 0.843800e+11 10.926239 25.158596 0.105126e-16 -16.978292 -39.093961 0.115989e+01 0.064417 0.148325 0.100000e+01 0.000000 0.000000 0.210650e+08 7.323562 16.863125 0.345351e+04 3.538260 8.147145 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 0.0000 0.0000 -30.8949 -30.8949 -25.1765 0.0000 0.0000 0.0000 -1.9061 -1.9061 3.8123 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -5.8708 0.0000 0.0000 5.8708 0.0000 -62.8810 -62.8810 -234.9076 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -21.9757 -53.7359 -53.7359 0.0000 0.0000 0.0000 (B2)|(A1)|(E)|(E)|(A1)|(E)|(E)|(B2)|(B2)|(A1)|(B2)|(E)|(E)|(A1)|(A1)|(E)|(E)|(B2)|(E)|(E)|(B2)|(B1)|(E)|(E)|(B2)|(A2)|(A1)|(A1)|(E)|(E)|(B2)|(A1)|(B2)|(E)|(E)|(A1)|(B2) (B2)|(A1)|(A1)|(B2)|(A1)|(B2)|(E)|(E)|(E)|(E)|(A1)|(B2)|(E)|(E)|(A1)|(E)|(E) GINC-CL165 CPYE 2011-05-25T00:00:00.000 1 PH2_bis_D2d 0 1 P1X=1.00698241 H1AP=1.37658047 H1APX=122.89511655 Version=AM64L-G03RevD.02 State=1-A1 HF=-683.6661287 RMSD=7.483e-10 RMSF=2.305e-06 ZeroPoint=0.037052 Thermal=0.0403746 Dipole=0.,0.,0. DipoleDeriv=0.5287674,0.,0.,0.,-0.7091779,0.,0.,0.,0.3613068,0.5287674,0.,0.,0.,0.3613068,0.,0.,0.,-0.7091779,-0.2643837,0.,0.0132905,0.,0.23618,0.,0.0767863,0.,-0.0622444,-0.2643837,0.,-0.0132905,0.,0.23618,0.,-0.0767863,0.,-0.0622444,-0.2643837,-0.0132905,0.,-0.0767864,-0.0622444,0.,0.,0.,0.23618,-0.2643837,0.0132905,0.,0.0767864,-0.0622444,0.,0.,0.,0.23618 Polar=62.5305157,0.,41.0734524,0.,0.,41.0734523 PolarDeriv=-8.8466168,0.,7.5993528,-0.0000011,0.,1.0823417,0.,11.2154883,0.,0.,0.,0.,-0.0000003,0.,0.0000005,-0.6278064,0.,0.0000003,8.8466171,0.0000012,-1.0823427,-0.0000003,0.,-7.5993529,0.0000009,0.6278076,-0.0000003,0.,-0.0000002,-0.0000002,-0.0000005,0.,-0.0000002,-11.2154886,-0.0000002,-0.0000004,7.7026652,0.,-1.1386411,4.4497559,0.,2.1198645,0.,-1.3964226,0.,0.,-0.5619363,0.,4.6382812,0.,-0.4637207,4.5252251,0.,7.3331453,7.7026652,0.,-1.138641,-4.4497559,0.,2.1198646,0.,-1.3964225,0.,0.,0.5619364,0.,-4.6382814,0.,0.4637207,4.525225,0.,-7.333145,-7.7026654,4.449756,-2.1198645,0.0000001,0.,1.1386415,4.6382809,-4.5252253,7.3331454,0.,0.,-0.4637204,0.0000001,0.,0.,1.3964222,-0.5619363,0.,-7.7026654,-4.449756,-2.1198645,0.0000001,0.,1.1386415,-4.6382809,-4.5252253,-7.3331454,0.,0.,0.4637204,0.0000001,0.,0.,1.3964222,0.5619363,0. HyperPolar=-0.000001,0.,120.6292617,0.,-0.0000019,0.,-0.0000004,-120.629262,0.,0.0000031 PG=D02D [C2(P1.P1),2SGD(H2)] NImag=2 1 1. 1 P1X 2 90. 1 P1X 2 90. 3 180. 0 3 H1AP 1 H1APX 2 0. 0 3 H1AP 1 H1APX 2 180. 0 4 H1AP 1 H1APX 2 90. 0 4 H1AP 1 H1APX 2 -90. 0 Gaussian 03 25-May-2011 Gaussian 03 1-Mar-2006 AM64L-G03RevD.02 RB3LYP 6-31G(d) FOpt #N b3lyp/6-31g* FOpt=(ReadFC,z-matrix) Freq geom=allcheck guess=read 0 0 0 0 0 0 61.947522 AuxInfo=1/0/N:1;2/CRV:2*1.2/rA:6nP2P2HHHH/rB:;s1;s1;s2;s2;/rC:0,0,1.007;0,0,-1.007;0,1.1559,1.7546;0,-1.1559,1.7546;1.1559,0,-1.7546;-1.1559,0,-1.7546; mem=1Gb NProcS=4 rwf=/nqs/cpye/ NoSave chk=PH2_bis_D2d.chk #N b3lyp/6-31g* FOpt=(ReadFC,z-matrix) Freq geom=allcheck guess=read 1/10=3,14=-1,18=40,26=3,29=7,38=1/1,3 2/14=103,29=3,40=1/2 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/14=-1,18=40/3(3) 2/29=3/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99//99 2/29=3/2 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3 4/5=5,16=3/1 5/5=2,38=5/2 7//1,2,3,16 1/14=-1,18=40/3(-5) 2/29=3/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Berny optimization. 3.00e-01 1.00e-07 1.00e-06 20 100 Berny optimization. local minimum Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.85320 1.04668 1.61429 0.00000000e+00 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000023 0.000035 0.000021 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.774144e-10 Optimization completed. -- Stationary point found. 1 93.8329897 6.4859074 6.4859074 0 0 0 0 0 0 61.947522 AuxInfo=1/0/N:1;2/CRV:2*1.2/rA:6nP2P2HHHH/rB:;s1;s1;s2;s2;/rC:0,0,1.0043;0,0,-1.0043;0,1.1626,1.7786;0,-1.1626,1.7786;1.1626,0,-1.7786;-1.1626,0,-1.7786; 92.7446600 6.4822018 6.4822018 -77.08938 -77.08936 -6.56589 -6.56573 -4.72993 -4.72887 -4.72823 -4.72823 -4.72248 -4.72248 -0.70030 -0.59960 -0.43163 -0.43163 -0.42172 -0.22183 -0.22183 -0.03013 0.06864 0.07021 0.08582 0.08582 0.19759 0.21941 0.27744 0.27892 0.27892 0.33195 0.33195 0.44975 0.63326 0.67306 0.67306 0.69785 0.70358 0.70668 0.72828 0.76899 0.76899 0.98102 1.05236 1.22138 1.23006 1.23006 3.34277 3.46779 1-A1. Mulliken atomic charges: 1 1 2 3 4 5 6 P P H H H H -0.145937 -0.145937 0.072968 0.072968 0.072968 0.072968 0.00000 0.0000 0.0000 0.0000 0.0000 -29.7989 -29.7989 -23.8904 0.0000 0.0000 0.0000 -1.9695 -1.9695 3.9390 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -5.5708 0.0000 0.0000 5.5708 0.0000 -56.6532 -56.6532 -223.4180 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -19.9974 -49.6224 -49.6224 0.0000 0.0000 0.0000 (B2)|(A1)|(A1)|(B2)|(A1)|(B2)|(E)|(E)|(E)|(E)|(A1)|(B2)|(E)|(E)|(A1)|(E)|(E) (B2)|(A1)|(B2)|(B2)|(A1)|(B2)|(B2)|(B2)|(B2)|(A1)|(B2)|(B2)|(B2)|(A1)|(A1)|(B2)|(B2)|(B2)|(B2)|(B2)|(B2)|(B1)|(E)|(E)|(B2)|(A2)|(A1)|(A1)|(B2) 1 2 3 4 5 6 15 15 1 1 1 1 -0.012696365 0.000000000 0.000000000 0.012696365 0.000000000 0.000000000 0.006299720 0.000000000 0.007286983 0.006299720 0.000000000 -0.007286983 -0.006299720 0.007286983 0.000000000 -0.006299720 -0.007286983 0.000000000 0.012696365 0.006207261 7 -685.015916725 0.0000 PT41S 2011-05-25T18:24:46.000 -77.09261 -77.09259 -6.56807 -6.56790 -4.73216 -4.73107 -4.73046 -4.73046 -4.72478 -4.72478 -0.69927 -0.59579 -0.42681 -0.42681 -0.42273 -0.22268 -0.22268 -0.03588 0.06644 0.07306 0.07983 0.07983 0.19408 0.22278 0.27900 0.28107 0.28107 0.33170 0.33170 0.45030 0.63339 0.66756 0.66756 0.69910 0.70666 0.70902 0.72997 0.76739 0.76739 0.96586 1.03068 1.21137 1.21137 1.21929 3.34006 3.46648 1-A1. Mulliken atomic charges: 1 1 2 3 4 5 6 P P H H H H -0.139211 -0.139211 0.069605 0.069605 0.069605 0.069605 0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 0.0000 0.0000 -29.8701 -29.8701 -23.9350 0.0000 0.0000 0.0000 -1.9784 -1.9784 3.9567 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -5.5196 0.0000 0.0000 5.5196 0.0000 -57.1527 -57.1527 -225.3422 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -20.1617 -49.9813 -49.9813 0.0000 0.0000 0.0000 (B2)|(A1)|(B2)|(E)|(E)|(A1)|(A1)|(B2)|(E)|(E)|(E)|(E)|(B2)|(B1)|(E)|(E)|(A2)|(B2)|(A1)|(A1)|(E)|(E)|(B2)|(A1)|(B2)|(E)|(E)|(A1)|(B2) (B2)|(A1)|(B2)|(E)|(E)|(A1)|(A1)|(B2)|(E)|(E)|(E)|(E)|(B2)|(B1)|(E)|(E)|(A2)|(B2)|(A1)|(A1)|(E)|(E)|(B2)|(A1)|(E)|(E)|(B2)|(A1)|(B2) (B2)|(A1)|(A1)|(B2)|(A1)|(B2)|(E)|(E)|(E)|(E)|(A1)|(B2)|(E)|(E)|(A1)|(E)|(E) (B2)|(A1)|(A1)|(B2)|(A1)|(B2)|(E)|(E)|(E)|(E)|(A1)|(B2)|(E)|(E)|(A1)|(E)|(E) GINC-CL165 CPYE 2011-05-25T00:00:00.000 1 PH2_bis_D2d 0 1 P1X=1.00433867 H1AP=1.39687319 H1APX=123.66333562 Version=AM64L-G03RevD.02 State=1-A1 HF=-685.0159167 RMSD=2.532e-09 RMSF=6.160e-06 Thermal=0. Dipole=0.,0.,0. PG=D02D [C2(P1.P1),2SGD(H2)] 1 1. 1 P1X 2 90. 1 P1X 2 90. 3 180. 0 3 H1AP 1 H1APX 2 0. 0 3 H1AP 1 H1APX 2 180. 0 4 H1AP 1 H1APX 2 90. 0 4 H1AP 1 H1APX 2 -90. 0 Gaussian 03 3 D2D[C2(P.P),2SGD(H2)] RB3LYP 6-31G(d) Freq #N Geom=AllCheck Guess=Read SCRF=Check GenChk RB3LYP/6-31G(d) Freq 0 0 0 0 0 0 61.947522 AuxInfo=1/0/N:1;2/CRV:2*1.2/rA:6nP2P2HHHH/rB:;s1;s1;s2;s2;/rC:1.0043,0,0;-1.0043,0,0;1.7786,0,1.1626;1.7786,0,-1.1626;-1.7786,1.1626,0;-1.7786,-1.1626,0; 2 #N Geom=AllCheck Guess=Read SCRF=Check GenChk RB3LYP/6-31G(d) Freq 1/10=4,29=7,30=1,38=1,40=1,46=1/1,3 2/14=103,40=1/2 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=2,71=2,74=-5/1,2,3 4/5=1,7=1/1 5/5=2,38=6/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1,46=1/3 99//99 PH2_bis_D2d Z-Matrix taken from the checkpoint file: PH2_bis_D2d.chk Charge = 0 Multiplicity = 1 X X,1,1. P,1,P1X,2,90. P,1,P1X,2,90.,3,180.,0 H,3,H1AP,1,H1APX,2,0.,0 H,3,H1AP,1,H1APX,2,180.,0 H,4,H1AP,1,H1APX,2,90.,0 H,4,H1AP,1,H1APX,2,-90.,0 Variables: P1X=1.00433867 H1AP=1.39687319 H1APX=123.66333562 Recover connectivity data from disk. Berny optimization. 3.00e-01 1.00e-07 1.00e-07 2 2 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. 0.83417 0.99913 1.45725 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000023 0.000037 0.000022 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.204413e-10 Optimization completed. -- Stationary point found. 1 0.000000 2.008677 0.000000 1.396873 3.016072 0.000000 1.396873 3.016072 2.325260 0.000000 3.016072 1.396873 3.918889 3.918889 0.000000 3.016072 1.396873 3.918889 3.918889 2.325260 0.000000 H4P2 C2V 4 C2V 4 0 0 0 0 0 0 61.947522 AuxInfo=1/0/N:1;2/CRV:2*1.2/rA:6nP2P2HHHH/rB:;s1;s1;s2;s2;/rC:0,0,1.0043;0,0,-1.0043;0,1.1626,1.7786;0,-1.1626,1.7786;1.1626,0,-1.7786;-1.1626,0,-1.7786; 92.7446600 6.4822018 6.4822018 (B2)|(A1)|(A1)|(B2)|(A1)|(B2)|(E)|(E)|(E)|(E)|(A1)|(B2)|(E)|(E)|(A1)|(E)|(E) (B2)|(A1)|(B2)|(E)|(E)|(A1)|(A1)|(B2)|(E)|(E)|(E)|(E)|(B2)|(B1)|(E)|(E)|(A2)|(B2)|(A1)|(A1)|(E)|(E)|(B2)|(A1)|(E)|(E)|(B2)|(A1)|(B2) 1 -685.015916725 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 PT22.300S 2011-05-25T18:25:19.000 -77.09261 -77.09259 -6.56807 -6.56790 -4.73216 -4.73107 -4.73046 -4.73046 -4.72478 -4.72478 -0.69927 -0.59579 -0.42681 -0.42681 -0.42273 -0.22268 -0.22268 -0.03588 0.06644 0.07306 0.07983 0.07983 0.19408 0.22278 0.27900 0.28107 0.28107 0.33170 0.33170 0.45030 0.63339 0.66756 0.66756 0.69910 0.70666 0.70902 0.72997 0.76739 0.76739 0.96586 1.03068 1.21137 1.21137 1.21929 3.34006 3.46648 1-A1. Mulliken atomic charges: 1 1 2 3 4 5 6 P P H H H H -0.139211 -0.139211 0.069605 0.069605 0.069605 0.069605 0.00000 32.829 0.000 32.829 0.000 0.000 63.859 48.354 0.000 48.354 0.000 0.000 98.302 -763.2110 -763.2110 -60.8294 -11.0372 -11.0372 -0.0005 0.0016 0.0032 628.3294 1 2 3 4 5 6 7 8 9 10 11 12 E|E|A1|B1|E|E|B2|A1|A1|B2|E|E -763.2105 -763.2105 628.3294 656.1820 679.4505 679.4505 1112.9929 1117.1060 2546.3908 2559.9635 2583.7173 2583.7173 1.1653 1.1653 15.5279 1.0078 1.0869 1.0869 1.0513 1.0234 1.0254 1.0261 1.0534 1.0534 0.3999 0.3999 3.6119 0.2557 0.2956 0.2956 0.7673 0.7525 3.9174 3.9619 4.1432 4.1432 91.8165 91.8165 0.0000 0.0000 0.0703 0.0703 231.4391 0.0000 0.0000 44.3571 18.1007 18.1007 0.05 0.02 0.00 -0.02 -0.05 0.00 -0.50 -0.03 0.08 -0.50 -0.03 -0.08 0.03 0.49 0.08 0.03 0.49 -0.08 0.05 -0.02 0.00 -0.02 0.05 0.00 -0.49 0.03 -0.08 -0.49 0.03 0.08 0.03 -0.50 0.08 0.03 -0.50 -0.08 0.00 0.00 0.49 0.00 0.00 -0.49 0.00 0.09 0.35 0.00 -0.09 0.35 0.09 0.00 -0.35 -0.09 0.00 -0.35 0.00 0.00 0.00 0.00 0.00 0.00 0.50 0.00 0.00 -0.50 0.00 0.00 0.00 0.50 0.00 0.00 -0.50 0.00 -0.01 0.03 0.00 0.04 -0.01 0.00 -0.14 -0.19 0.34 -0.14 -0.19 -0.34 -0.28 -0.10 -0.49 -0.28 -0.10 0.49 0.01 0.04 0.00 -0.03 -0.01 0.00 0.10 -0.28 0.49 0.10 -0.28 -0.49 0.19 -0.14 0.34 0.19 -0.14 -0.34 0.00 0.00 0.03 0.00 0.00 0.03 0.00 0.28 -0.41 0.00 -0.28 -0.41 -0.28 0.00 -0.41 0.28 0.00 -0.41 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 -0.27 0.42 0.00 0.27 0.42 -0.27 0.00 -0.42 0.27 0.00 -0.42 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.42 0.26 0.00 -0.42 0.26 0.42 0.00 -0.26 -0.42 0.00 -0.26 0.00 0.00 0.02 0.00 0.00 0.02 0.00 -0.42 -0.27 0.00 0.42 -0.27 0.42 0.00 -0.27 -0.42 0.00 -0.27 0.00 0.04 0.00 -0.01 0.00 0.00 0.00 -0.59 -0.38 0.00 -0.59 0.38 0.08 0.01 -0.05 0.08 0.01 0.05 0.00 0.01 0.00 0.04 0.00 0.00 0.01 -0.08 -0.05 0.01 -0.08 0.05 -0.59 0.00 0.38 -0.59 0.00 -0.38 15 15 1 1 1 1 298.150 1.00000 1 2 3 4 5 6 15 15 1 1 1 1 30.97376 30.97376 1.00783 1.00783 1.00783 1.00783 65.97883 19.45925 278.41484 278.41484 0.0 0.76771 -0.6408 0.0 0.6408 0.76771 1.0 0.0 0.0 4 4.45104 0.31110 0.31110 92.74466 6.48220 6.48220 90601.0 904.02 944.10 977.58 977.58 1601.35 1607.26 3663.68 3683.21 3717.39 3717.39 0.034508 0.037907 0.038851 0.010719 -684.981409 -684.978010 -684.977066 -685.005198 23.787 10.127 59.208 0.000 0.000 0.000 0.889 2.981 38.479 0.889 2.981 19.184 22.009 4.166 1.546 0.117368e-04 -4.930449 -11.352777 0.875260e+11 10.942137 25.195202 0.160305e-15 -15.795052 -36.369452 0.119546e+01 0.077533 0.178527 0.100000e+01 0.000000 0.000000 0.210650e+08 7.323562 16.863125 0.347570e+04 3.541042 8.153550 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 0.0000 0.0000 -29.8701 -29.8701 -23.9350 0.0000 0.0000 0.0000 -1.9784 -1.9784 3.9567 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -5.5196 0.0000 0.0000 5.5196 0.0000 -57.1527 -57.1527 -225.3422 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -20.1617 -49.9813 -49.9813 0.0000 0.0000 0.0000 (B2)|(A1)|(B2)|(E)|(E)|(A1)|(A1)|(B2)|(E)|(E)|(E)|(E)|(B2)|(B1)|(E)|(E)|(A2)|(B2)|(A1)|(A1)|(E)|(E)|(B2)|(A1)|(E)|(E)|(B2)|(A1)|(B2) (B2)|(A1)|(A1)|(B2)|(A1)|(B2)|(E)|(E)|(E)|(E)|(A1)|(B2)|(E)|(E)|(A1)|(E)|(E) GINC-CL165 CPYE 2011-05-25T00:00:00.000 1 PH2_bis_D2d 0 1 P1X=1.00433867 H1AP=1.39687319 H1APX=123.66333562 Version=AM64L-G03RevD.02 State=1-A1 HF=-685.0159167 RMSD=1.078e-10 RMSF=6.160e-06 ZeroPoint=0.0345081 Thermal=0.0379068 Dipole=0.,0.,0. DipoleDeriv=0.5101045,0.,0.,0.,-0.5980653,0.,0.,0.,0.3708874,0.5101045,0.,0.,0.,0.3708874,0.,0.,0.,-0.5980652,-0.2550523,0.,-0.0238448,0.,0.2013202,0.,0.0446555,0.,-0.0877312,-0.2550523,0.,0.0238448,0.,0.2013202,0.,-0.0446555,0.,-0.0877312,-0.2550523,0.0238448,0.,-0.0446555,-0.0877312,0.,0.,0.,0.2013202,-0.2550523,-0.0238448,0.,0.0446555,-0.0877312,0.,0.,0.,0.2013202 Polar=63.8590547,0.,32.8286149,0.,0.,32.8286149 PG=D02D [C2(P1.P1),2SGD(H2)] NImag=2 1 1. 1 P1X 2 90. 1 P1X 2 90. 3 180. 0 3 H1AP 1 H1APX 2 0. 0 3 H1AP 1 H1APX 2 180. 0 4 H1AP 1 H1APX 2 90. 0 4 H1AP 1 H1APX 2 -90. 0 Gaussian 03 25-May-2011 Gaussian 03 1-Mar-2006 AM64L-G03RevD.02 RB3LYP 6-31+G(d) FOpt #N b3lyp/6-31+g* FOpt=(ReadFC,z-matrix) Freq geom=allcheck guess=read 0 0 0 0 0 0 61.947522 AuxInfo=1/0/N:1;2/CRV:2*1.2/rA:6nP2P2HHHH/rB:;s1;s1;s2;s2;/rC:0,0,1.0043;0,0,-1.0043;0,1.1626,1.7786;0,-1.1626,1.7786;1.1626,0,-1.7786;-1.1626,0,-1.7786; mem=1Gb NProcS=4 rwf=/nqs/cpye/ NoSave chk=PH2_bis_D2d.chk #N b3lyp/6-31+g* FOpt=(ReadFC,z-matrix) Freq geom=allcheck guess=read 1/10=3,14=-1,18=40,26=3,29=7,38=1/1,3 2/14=103,29=3,40=1/2 3/5=1,6=6,7=11,11=2,16=1,25=1,30=1,74=-5/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/14=-1,18=40/3(3) 2/29=3/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99//99 2/29=3/2 3/5=1,6=6,7=11,11=2,16=1,25=1,30=1,74=-5/1,2,3 4/5=5,16=3/1 5/5=2,38=5/2 7//1,2,3,16 1/14=-1,18=40/3(-5) 2/29=3/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Berny optimization. 3.00e-01 1.00e-07 1.00e-06 20 100 Berny optimization. local minimum Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.82809 0.99877 1.45641 0.00000000e+00 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000013 0.000019 0.000014 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.737884e-10 Optimization completed. -- Stationary point found. 1 92.7446600 6.4822018 6.4822018 0 0 0 0 0 0 61.947522 AuxInfo=1/0/N:1;2/CRV:2*1.2/rA:6nP2P2HHHH/rB:;s1;s1;s2;s2;/rC:0,0,1.0053;0,0,-1.0053;0,1.1639,1.777;0,-1.1639,1.777;1.1639,0,-1.777;-1.1639,0,-1.777; 92.5480334 6.4740211 6.4740211 -77.09910 -77.09909 -6.57366 -6.57345 -4.73780 -4.73669 -4.73606 -4.73606 -4.73047 -4.73047 -0.70481 -0.60062 -0.43153 -0.43153 -0.42793 -0.22798 -0.22798 -0.05048 -0.00307 0.03352 0.03352 0.04409 0.04446 0.06685 0.06805 0.06805 0.08017 0.08663 0.08663 0.12694 0.29764 0.38450 0.39745 0.39745 0.41342 0.43847 0.43847 0.52051 0.62767 0.66294 0.66294 0.69339 0.70940 0.72766 0.74783 0.77819 0.77819 0.99893 1.05545 1.22660 1.22790 1.22790 3.33652 3.46376 1-A1. Mulliken atomic charges: 1 1 2 3 4 5 6 P P H H H H -0.147228 -0.147228 0.073614 0.073614 0.073614 0.073614 0.00000 0.0000 0.0000 0.0000 0.0000 -30.5077 -30.5077 -24.7618 0.0000 0.0000 0.0000 -1.9153 -1.9153 3.8306 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -5.7633 0.0000 0.0000 5.7633 0.0000 -63.0531 -63.0531 -236.0253 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -22.0662 -53.5552 -53.5552 0.0000 0.0000 0.0000 (B2)|(A1)|(A1)|(B2)|(A1)|(B2)|(E)|(E)|(E)|(E)|(A1)|(B2)|(E)|(E)|(A1)|(E)|(E) (B2)|(A1)|(B2)|(E)|(E)|(A1)|(A1)|(B2)|(E)|(E)|(E)|(E)|(B2)|(B1)|(E)|(E)|(A2)|(B2)|(A1)|(A1)|(E)|(E)|(B2)|(A1)|(E)|(E)|(B2)|(A1)|(B2)|(A1)|(B2)|(A1)|(B2)|(E)|(E)|(E)|(E) 1 2 3 4 5 6 15 15 1 1 1 1 0.001127482 0.000000000 0.000000000 -0.001127482 0.000000000 0.000000000 -0.000254621 0.000000000 -0.000004113 -0.000254621 0.000000000 0.000004113 0.000254621 -0.000004113 0.000000000 0.000254621 0.000004113 0.000000000 0.001127482 0.000394534 7 -685.018826559 0.0000 PT30.600S 2011-05-25T18:26:07.000 -77.09904 -77.09903 -6.57359 -6.57339 -4.73773 -4.73664 -4.73600 -4.73600 -4.73040 -4.73040 -0.70457 -0.60072 -0.43183 -0.43183 -0.42751 -0.22784 -0.22784 -0.05039 -0.00312 0.03358 0.03358 0.04403 0.04425 0.06651 0.06804 0.06804 0.07982 0.08694 0.08694 0.12675 0.29803 0.38463 0.39731 0.39731 0.41337 0.43857 0.43857 0.52019 0.62785 0.66375 0.66375 0.69319 0.70903 0.72731 0.74711 0.77802 0.77802 0.99947 1.05630 1.22565 1.22737 1.22737 3.33637 3.46373 1-A1. Mulliken atomic charges: 1 1 2 3 4 5 6 P P H H H H -0.147852 -0.147852 0.073926 0.073926 0.073926 0.073926 0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 0.0000 0.0000 -30.5075 -30.5075 -24.7604 0.0000 0.0000 0.0000 -1.9157 -1.9157 3.8314 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -5.7907 0.0000 0.0000 5.7907 0.0000 -63.0862 -63.0862 -236.1775 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -22.0857 -53.5844 -53.5844 0.0000 0.0000 0.0000 (B2)|(A1)|(E)|(E)|(A1)|(B2)|(B2)|(E)|(E)|(A1)|(E)|(E)|(B2)|(A1)|(A1)|(E)|(E)|(B2)|(E)|(E)|(B2)|(B1)|(E)|(E)|(A2)|(B2)|(A1)|(A1)|(E)|(E)|(B2)|(A1)|(B2)|(E)|(E)|(A1)|(B2) (B2)|(A1)|(E)|(E)|(A1)|(B2)|(B2)|(E)|(E)|(A1)|(E)|(E)|(B2)|(A1)|(A1)|(E)|(E)|(B2)|(E)|(E)|(B2)|(B1)|(E)|(E)|(A2)|(B2)|(A1)|(A1)|(E)|(E)|(B2)|(A1)|(B2)|(E)|(E)|(A1)|(B2) (B2)|(A1)|(A1)|(B2)|(A1)|(B2)|(E)|(E)|(E)|(E)|(A1)|(B2)|(E)|(E)|(A1)|(E)|(E) (B2)|(A1)|(A1)|(B2)|(A1)|(B2)|(E)|(E)|(E)|(E)|(A1)|(B2)|(E)|(E)|(A1)|(E)|(E) GINC-CL165 CPYE 2011-05-25T00:00:00.000 1 PH2_bis_D2d 0 1 P1X=1.00527772 H1AP=1.39644814 H1APX=123.54559896 Version=AM64L-G03RevD.02 State=1-A1 HF=-685.0188266 RMSD=7.722e-10 RMSF=3.247e-06 Thermal=0. Dipole=0.,0.,0. PG=D02D [C2(P1.P1),2SGD(H2)] 1 1. 1 P1X 2 90. 1 P1X 2 90. 3 180. 0 3 H1AP 1 H1APX 2 0. 0 3 H1AP 1 H1APX 2 180. 0 4 H1AP 1 H1APX 2 90. 0 4 H1AP 1 H1APX 2 -90. 0 Gaussian 03 3 D2D[C2(P.P),2SGD(H2)] RB3LYP 6-31+G(d) Freq #N Geom=AllCheck Guess=Read SCRF=Check GenChk RB3LYP/6-31+G(d) Freq 0 0 0 0 0 0 61.947522 AuxInfo=1/0/N:1;2/CRV:2*1.2/rA:6nP2P2HHHH/rB:;s1;s1;s2;s2;/rC:1.0053,0,0;-1.0053,0,0;1.777,0,1.1639;1.777,0,-1.1639;-1.777,1.1639,0;-1.777,-1.1639,0; 2 #N Geom=AllCheck Guess=Read SCRF=Check GenChk RB3LYP/6-31+G(d) Freq 1/10=4,29=7,30=1,38=1,40=1,46=1/1,3 2/14=103,40=1/2 3/5=1,6=6,7=11,11=2,16=1,25=1,30=1,70=2,71=2,74=-5/1,2,3 4/5=1,7=1/1 5/5=2,38=6/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1,46=1/3 99//99 PH2_bis_D2d Z-Matrix taken from the checkpoint file: PH2_bis_D2d.chk Charge = 0 Multiplicity = 1 X X,1,1. P,1,P1X,2,90. P,1,P1X,2,90.,3,180.,0 H,3,H1AP,1,H1APX,2,0.,0 H,3,H1AP,1,H1APX,2,180.,0 H,4,H1AP,1,H1APX,2,90.,0 H,4,H1AP,1,H1APX,2,-90.,0 Variables: P1X=1.00527772 H1AP=1.39644814 H1APX=123.54559896 Recover connectivity data from disk. Berny optimization. 3.00e-01 1.00e-07 1.00e-07 2 2 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. 0.82563 0.99623 1.44838 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000013 0.000019 0.000014 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.750743e-10 Optimization completed. -- Stationary point found. 1 0.000000 2.010555 0.000000 1.396448 3.015859 0.000000 1.396448 3.015859 2.327729 0.000000 3.015859 1.396448 3.916560 3.916560 0.000000 3.015859 1.396448 3.916560 3.916560 2.327729 0.000000 H4P2 C2V 4 C2V 4 0 0 0 0 0 0 61.947522 AuxInfo=1/0/N:1;2/CRV:2*1.2/rA:6nP2P2HHHH/rB:;s1;s1;s2;s2;/rC:0,0,1.0053;0,0,-1.0053;0,1.1639,1.777;0,-1.1639,1.777;1.1639,0,-1.777;-1.1639,0,-1.777; 92.5480334 6.4740211 6.4740211 (B2)|(A1)|(A1)|(B2)|(A1)|(B2)|(E)|(E)|(E)|(E)|(A1)|(B2)|(E)|(E)|(A1)|(E)|(E) (B2)|(A1)|(E)|(E)|(A1)|(B2)|(B2)|(E)|(E)|(A1)|(E)|(E)|(B2)|(A1)|(A1)|(E)|(E)|(B2)|(E)|(E)|(B2)|(B1)|(E)|(E)|(A2)|(B2)|(A1)|(A1)|(E)|(E)|(B2)|(A1)|(B2)|(E)|(E)|(A1)|(B2) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 PT25.500S 2011-05-25T18:26:43.000 -77.09904 -77.09903 -6.57359 -6.57339 -4.73773 -4.73664 -4.73600 -4.73600 -4.73040 -4.73040 -0.70457 -0.60072 -0.43183 -0.43183 -0.42751 -0.22784 -0.22784 -0.05039 -0.00312 0.03358 0.03358 0.04403 0.04425 0.06651 0.06804 0.06804 0.07982 0.08694 0.08694 0.12675 0.29803 0.38463 0.39731 0.39731 0.41337 0.43857 0.43857 0.52019 0.62785 0.66375 0.66375 0.69319 0.70903 0.72731 0.74711 0.77802 0.77802 0.99947 1.05630 1.22565 1.22737 1.22737 3.33637 3.46373 1-A1. Mulliken atomic charges: 1 1 2 3 4 5 6 P P H H H H -0.147852 -0.147852 0.073926 0.073926 0.073926 0.073926 0.00000 42.075 0.000 42.075 0.000 0.000 69.132 58.008 0.000 58.008 0.000 0.000 102.304 -765.3453 -765.3453 -64.2813 -10.9884 -10.9884 0.0030 0.0038 0.0046 624.5255 1 2 3 4 5 6 7 8 9 10 11 12 E|E|A1|B1|E|E|B2|A1|A1|B2|E|E -765.3448 -765.3448 624.5255 649.7123 678.4772 678.4772 1107.5013 1113.3906 2546.5143 2559.3992 2584.5041 2584.5041 1.1649 1.1649 15.6499 1.0078 1.0866 1.0866 1.0514 1.0229 1.0253 1.0259 1.0535 1.0535 0.4020 0.4020 3.5964 0.2507 0.2947 0.2947 0.7598 0.7471 3.9175 3.9596 4.1461 4.1461 77.1023 77.1023 0.0000 0.0000 0.4964 0.4964 243.2058 0.0000 0.0000 43.9726 12.2375 12.2375 0.05 -0.02 0.00 -0.02 0.05 0.00 -0.48 0.03 -0.08 -0.48 0.03 0.08 0.03 -0.51 0.08 0.03 -0.51 -0.08 0.05 0.02 0.00 -0.02 -0.05 0.00 -0.51 -0.03 0.08 -0.51 -0.03 -0.08 0.03 0.48 0.08 0.03 0.48 -0.08 0.00 0.00 0.49 0.00 0.00 -0.49 0.00 0.09 0.35 0.00 -0.09 0.35 0.09 0.00 -0.35 -0.09 0.00 -0.35 0.00 0.00 0.00 0.00 0.00 0.00 0.50 0.00 0.00 -0.50 0.00 0.00 0.00 0.50 0.00 0.00 -0.50 0.00 -0.01 0.04 0.00 0.03 -0.01 0.00 -0.10 -0.28 0.49 -0.10 -0.28 -0.49 -0.19 -0.14 -0.34 -0.19 -0.14 0.34 -0.01 -0.03 0.00 0.04 0.01 0.00 -0.14 0.19 -0.34 -0.14 0.19 0.34 -0.28 0.10 -0.49 -0.28 0.10 0.49 0.00 0.00 0.03 0.00 0.00 0.03 0.00 0.28 -0.41 0.00 -0.28 -0.41 -0.28 0.00 -0.41 0.28 0.00 -0.41 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 -0.27 0.42 0.00 0.27 0.42 -0.27 0.00 -0.42 0.27 0.00 -0.42 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.42 0.26 0.00 -0.42 0.26 0.42 0.00 -0.26 -0.42 0.00 -0.26 0.00 0.00 0.02 0.00 0.00 0.02 0.00 -0.42 -0.27 0.00 0.42 -0.27 0.42 0.00 -0.27 -0.42 0.00 -0.27 0.00 -0.02 0.00 0.03 0.00 0.00 0.01 0.32 0.21 0.01 0.32 -0.21 -0.50 0.00 0.32 -0.50 0.00 -0.32 0.00 0.03 0.00 0.02 0.00 0.00 0.00 -0.50 -0.32 0.00 -0.50 0.32 -0.32 0.01 0.21 -0.32 0.01 -0.21 15 15 1 1 1 1 298.150 1.00000 1 2 3 4 5 6 15 15 1 1 1 1 30.97376 30.97376 1.00783 1.00783 1.00783 1.00783 65.97883 19.50059 278.76665 278.76665 0.0 0.86704 0.49823 0.0 -0.49823 0.86704 1.0 0.0 0.0 4 4.44160 0.31070 0.31070 92.54803 6.47402 6.47402 90479.6 898.55 934.79 976.18 976.18 1593.45 1601.92 3663.86 3682.40 3718.52 3718.52 0.034462 0.037867 0.038811 0.010668 -684.984365 -684.980959 -684.980015 -685.008159 23.762 10.160 59.233 0.000 0.000 0.000 0.889 2.981 38.479 0.889 2.981 19.188 21.985 4.198 1.566 0.123906e-04 -4.906909 -11.298574 0.879855e+11 10.944411 25.200438 0.168841e-15 -15.772522 -36.317573 0.119894e+01 0.078798 0.181439 0.100000e+01 0.000000 0.000000 0.210650e+08 7.323562 16.863125 0.348378e+04 3.542051 8.155874 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 0.0000 0.0000 -30.5075 -30.5075 -24.7604 0.0000 0.0000 0.0000 -1.9157 -1.9157 3.8314 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -5.7907 0.0000 0.0000 5.7907 0.0000 -63.0862 -63.0862 -236.1775 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -22.0857 -53.5844 -53.5844 0.0000 0.0000 0.0000 (B2)|(A1)|(E)|(E)|(A1)|(B2)|(B2)|(E)|(E)|(A1)|(E)|(E)|(B2)|(A1)|(A1)|(E)|(E)|(B2)|(E)|(E)|(B2)|(B1)|(E)|(E)|(A2)|(B2)|(A1)|(A1)|(E)|(E)|(B2)|(A1)|(B2)|(E)|(E)|(A1)|(B2) (B2)|(A1)|(A1)|(B2)|(A1)|(B2)|(E)|(E)|(E)|(E)|(A1)|(B2)|(E)|(E)|(A1)|(E)|(E) GINC-CL165 CPYE 2011-05-25T00:00:00.000 1 PH2_bis_D2d 0 1 P1X=1.00527772 H1AP=1.39644814 H1APX=123.54559896 Version=AM64L-G03RevD.02 State=1-A1 HF=-685.0188266 RMSD=5.726e-11 RMSF=3.247e-06 ZeroPoint=0.0344619 Thermal=0.0378672 Dipole=0.,0.,0. DipoleDeriv=0.5197824,0.,0.,0.,-0.540434,0.,0.,0.,0.3032263,0.5197824,0.,0.,0.,0.3032263,0.,0.,0.,-0.540434,-0.2598912,0.,-0.025332,0.,0.1868036,0.,0.0477693,0.,-0.0681998,-0.2598912,0.,0.025332,0.,0.1868036,0.,-0.0477693,0.,-0.0681998,-0.2598912,0.025332,0.,-0.0477693,-0.0681998,0.,0.,0.,0.1868036,-0.2598912,-0.025332,0.,0.0477693,-0.0681998,0.,0.,0.,0.1868036 Polar=69.1319172,0.,42.0749033,0.,0.,42.0749033 PG=D02D [C2(P1.P1),2SGD(H2)] NImag=2 1 1. 1 P1X 2 90. 1 P1X 2 90. 3 180. 0 3 H1AP 1 H1APX 2 0. 0 3 H1AP 1 H1APX 2 180. 0 4 H1AP 1 H1APX 2 90. 0 4 H1AP 1 H1APX 2 -90. 0