Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 148. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 13-Oct-2013 ****************************************** %chk=\\ic.ac.uk\homes\npa11\Desktop\Yr3. Mini Project\NPA_PH3AlH3_Freq.chk Default route: MaxDisk=10GB ----------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity ----------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 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=1/3; 99//99; ---------------- NPA_PH3AlH3_Freq ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -1.85715 -0.18446 1.21987 H -1.85701 1.14881 -0.45006 H -1.85728 -0.96414 -0.76975 H 1.59838 0.2372 -1.56701 H 1.59821 1.23852 0.98887 H 1.59832 -1.47564 0.57815 Al 1.40916 -0.00001 0.00001 P -1.1695 -0.00001 -0.00001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.857150 -0.184455 1.219865 2 1 0 -1.857012 1.148807 -0.450059 3 1 0 -1.857282 -0.964138 -0.769745 4 1 0 1.598381 0.237200 -1.567013 5 1 0 1.598209 1.238521 0.988867 6 1 0 1.598318 -1.475643 0.578146 7 13 0 1.409155 -0.000007 0.000006 8 15 0 -1.169499 -0.000013 -0.000009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.136875 0.000000 3 H 2.136926 2.136992 0.000000 4 H 4.459280 3.744109 3.744390 0.000000 5 H 3.744025 3.743943 4.459242 2.745026 0.000000 6 H 3.744226 4.459176 3.744278 2.745093 2.745064 7 Al 3.491536 3.491444 3.491658 1.596127 1.596101 8 P 1.412436 1.412447 1.412472 3.189503 3.189365 6 7 8 6 H 0.000000 7 Al 1.596098 0.000000 8 P 3.189445 2.578654 0.000000 Stoichiometry AlH6P Framework group C1[X(AlH6P)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.857150 0.187621 -1.219382 2 1 0 -1.857012 -1.149971 0.447077 3 1 0 -1.857282 0.962138 0.772245 4 1 0 1.598381 -0.241266 1.566392 5 1 0 1.598209 -1.235951 -0.992078 6 1 0 1.598318 1.477138 -0.574315 7 13 0 1.409155 0.000007 -0.000006 8 15 0 -1.169499 0.000013 0.000009 --------------------------------------------------------------------- Rotational constants (GHZ): 41.4362856 4.2053560 4.2053457 Standard basis: 6-31G(d,p) (6D, 7F) There are 68 symmetry adapted cartesian basis functions of A symmetry. There are 68 symmetry adapted basis functions of A symmetry. 68 basis functions, 146 primitive gaussians, 68 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 85.7085504811 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 1.02D-02 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 ExpMin= 5.57D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3676171. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -587.373681774 A.U. after 10 cycles NFock= 10 Conv=0.92D-08 -V/T= 2.0038 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 68 NBasis= 68 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 68 NOA= 17 NOB= 17 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 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 canonical form, NReq=3643782. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 3.21D-15 3.70D-09 XBig12= 5.24D+01 4.79D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 3.21D-15 3.70D-09 XBig12= 8.05D-01 3.09D-01. 24 vectors produced by pass 2 Test12= 3.21D-15 3.70D-09 XBig12= 1.86D-02 5.59D-02. 24 vectors produced by pass 3 Test12= 3.21D-15 3.70D-09 XBig12= 3.06D-05 1.58D-03. 24 vectors produced by pass 4 Test12= 3.21D-15 3.70D-09 XBig12= 2.99D-08 5.11D-05. 5 vectors produced by pass 5 Test12= 3.21D-15 3.70D-09 XBig12= 1.22D-11 1.19D-06. 1 vectors produced by pass 6 Test12= 3.21D-15 3.70D-09 XBig12= 9.83D-15 2.41D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 126 with 27 vectors. Isotropic polarizability for W= 0.000000 51.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.13488 -56.00803 -6.60993 -4.77171 -4.77171 Alpha occ. eigenvalues -- -4.76791 -4.09808 -2.65478 -2.64863 -2.64862 Alpha occ. eigenvalues -- -0.69916 -0.44039 -0.44038 -0.41728 -0.31552 Alpha occ. eigenvalues -- -0.27662 -0.27661 Alpha virt. eigenvalues -- -0.00453 -0.00452 0.00017 0.07642 0.08735 Alpha virt. eigenvalues -- 0.08736 0.10605 0.15473 0.22136 0.22228 Alpha virt. eigenvalues -- 0.22229 0.25786 0.25786 0.25901 0.48548 Alpha virt. eigenvalues -- 0.49180 0.49181 0.55465 0.60173 0.60173 Alpha virt. eigenvalues -- 0.63659 0.63660 0.66068 0.66069 0.79638 Alpha virt. eigenvalues -- 0.93531 1.07083 1.07084 1.10877 1.13628 Alpha virt. eigenvalues -- 1.13628 1.91142 1.97628 1.97629 2.04435 Alpha virt. eigenvalues -- 2.08452 2.14488 2.14489 2.14693 2.16065 Alpha virt. eigenvalues -- 2.16066 2.21219 2.23284 2.23285 2.54445 Alpha virt. eigenvalues -- 2.55572 2.70305 2.70307 2.76070 2.76071 Alpha virt. eigenvalues -- 3.52098 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.672952 -0.021240 -0.021240 0.000186 -0.000271 -0.000271 2 H -0.021240 0.672951 -0.021236 -0.000271 -0.000271 0.000186 3 H -0.021240 -0.021236 0.672958 -0.000271 0.000186 -0.000271 4 H 0.000186 -0.000271 -0.000271 0.778681 -0.008453 -0.008451 5 H -0.000271 -0.000271 0.000186 -0.008453 0.778694 -0.008451 6 H -0.000271 0.000186 -0.000271 -0.008451 -0.008451 0.778688 7 Al -0.002067 -0.002070 -0.002068 0.400068 0.400063 0.400069 8 P 0.341391 0.341391 0.341387 -0.011606 -0.011606 -0.011610 7 8 1 H -0.002067 0.341391 2 H -0.002070 0.341391 3 H -0.002068 0.341387 4 H 0.400068 -0.011606 5 H 0.400063 -0.011606 6 H 0.400069 -0.011610 7 Al 11.452545 0.078676 8 P 0.078676 13.848774 Mulliken charges: 1 1 H 0.030560 2 H 0.030560 3 H 0.030555 4 H -0.149882 5 H -0.149891 6 H -0.149889 7 Al 0.274785 8 P 0.083203 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 Al -0.174878 8 P 0.174878 APT charges: 1 1 H -0.103652 2 H -0.103671 3 H -0.103703 4 H -0.394424 5 H -0.394473 6 H -0.394438 7 Al 1.073132 8 P 0.421230 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 Al -0.110203 8 P 0.110203 Electronic spatial extent (au): = 342.6747 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.2779 Y= 0.0001 Z= 0.0000 Tot= 4.2779 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.8222 YY= -32.4583 ZZ= -32.4584 XY= -0.0001 XZ= -0.0003 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4240 YY= -1.2120 ZZ= -1.2121 XY= -0.0001 XZ= -0.0003 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -14.3430 YYY= -1.3394 ZZZ= -2.7155 XYY= -11.9897 XXY= 0.0003 XXZ= -0.0011 XZZ= -11.9895 YZZ= 1.3399 YYZ= 2.7153 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -369.3878 YYYY= -91.3395 ZZZZ= -91.3385 XXXY= -0.0021 XXXZ= -0.0027 YYYX= -1.3456 YYYZ= 0.0000 ZZZX= -2.7278 ZZZY= 0.0003 XXYY= -85.8650 XXZZ= -85.8652 YYZZ= -30.4466 XXYZ= 0.0012 YYXZ= 2.7267 ZZXY= 1.3459 N-N= 8.570855048114D+01 E-N=-1.568014373275D+03 KE= 5.851531853804D+02 Exact polarizability: 60.950 -0.002 46.058 -0.001 0.000 46.057 Approx polarizability: 74.413 -0.002 65.479 0.000 0.001 65.476 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -17.4735 -0.0018 0.0022 0.0022 0.7856 2.3128 Low frequencies --- 127.8760 220.5775 221.3959 Diagonal vibrational polarizability: 38.0419982 11.3269100 11.3460608 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 127.7599 220.5747 221.3947 Red. masses -- 1.0078 1.0317 1.0323 Frc consts -- 0.0097 0.0296 0.0298 IR Inten -- 0.0001 0.7272 0.7268 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.45 -0.07 -0.41 0.12 0.23 -0.29 -0.24 0.11 2 1 0.00 0.17 0.42 -0.05 0.12 0.23 0.51 -0.22 0.12 3 1 0.00 0.29 -0.36 0.46 0.11 0.23 -0.20 -0.23 0.12 4 1 0.00 -0.35 -0.05 -0.41 0.05 0.06 -0.30 -0.08 0.03 5 1 0.00 0.22 -0.28 0.47 0.02 0.07 -0.21 -0.07 0.05 6 1 0.00 0.13 0.33 -0.05 0.04 0.09 0.51 -0.06 0.03 7 13 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 8 15 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 0.02 -0.01 4 5 6 A A A Frequencies -- 228.8790 512.8512 512.9560 Red. masses -- 8.4124 1.1461 1.1461 Frc consts -- 0.2596 0.1776 0.1777 IR Inten -- 6.9243 8.1870 8.2049 Atom AN X Y Z X Y Z X Y Z 1 1 -0.40 -0.02 0.03 0.19 0.21 -0.05 -0.36 0.08 0.17 2 1 -0.35 0.01 0.00 -0.41 0.17 -0.06 0.02 0.07 0.21 3 1 -0.41 -0.04 -0.01 0.22 0.19 -0.08 0.35 0.04 0.19 4 1 0.29 -0.01 0.00 -0.30 -0.05 0.01 0.57 -0.02 -0.04 5 1 0.28 -0.01 0.00 -0.34 -0.04 0.02 -0.54 -0.01 -0.04 6 1 0.34 0.00 0.00 0.64 -0.04 0.01 -0.03 -0.02 -0.05 7 13 0.39 0.00 0.00 0.00 0.04 -0.01 0.00 0.01 0.04 8 15 -0.33 0.00 0.00 0.00 -0.05 0.02 0.00 -0.02 -0.05 7 8 9 A A A Frequencies -- 708.8910 762.3755 762.5716 Red. masses -- 1.0913 1.0543 1.0543 Frc consts -- 0.3231 0.3610 0.3612 IR Inten -- 619.5058 166.7210 166.5137 Atom AN X Y Z X Y Z X Y Z 1 1 0.05 0.00 -0.03 0.01 0.00 -0.01 0.00 -0.03 0.00 2 1 0.05 -0.03 0.01 0.00 -0.01 -0.02 0.01 -0.01 -0.01 3 1 0.05 0.02 0.02 0.00 0.01 -0.02 0.00 -0.01 0.01 4 1 0.57 0.01 -0.07 0.13 0.00 -0.04 0.00 0.79 0.12 5 1 0.57 0.05 0.04 -0.06 -0.45 0.53 -0.11 0.22 -0.33 6 1 0.57 -0.06 0.02 -0.06 0.27 0.64 0.11 0.11 0.39 7 13 -0.05 0.00 0.00 0.00 0.01 -0.04 0.00 -0.04 -0.01 8 15 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 11 12 A A A Frequencies -- 1023.8576 1141.6104 1141.9509 Red. masses -- 1.0935 1.0253 1.0253 Frc consts -- 0.6754 0.7873 0.7878 IR Inten -- 37.1085 9.6491 9.6550 Atom AN X Y Z X Y Z X Y Z 1 1 0.50 0.04 -0.28 0.29 -0.30 -0.22 0.15 0.65 0.01 2 1 0.50 -0.26 0.10 -0.28 0.30 0.30 0.18 0.12 0.60 3 1 0.50 0.22 0.18 -0.01 -0.46 0.56 -0.33 -0.13 -0.15 4 1 -0.06 0.00 0.02 -0.02 -0.01 0.00 -0.01 0.02 0.00 5 1 -0.06 -0.01 -0.01 0.00 -0.01 0.02 0.02 0.00 0.00 6 1 -0.06 0.02 -0.01 0.02 0.01 0.01 -0.01 0.01 0.02 7 13 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 15 -0.05 0.00 0.00 0.00 0.01 -0.02 0.00 -0.02 -0.01 13 14 15 A A A Frequencies -- 1883.8314 1885.0388 1888.4499 Red. masses -- 1.0568 1.0571 1.0109 Frc consts -- 2.2096 2.2131 2.1241 IR Inten -- 262.2904 263.7609 38.6069 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.01 2 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 3 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 4 1 0.06 -0.08 0.41 0.09 -0.10 0.70 0.06 -0.09 0.55 5 1 -0.11 0.69 0.55 0.02 -0.14 -0.13 0.05 -0.33 -0.26 6 1 0.03 0.17 -0.09 -0.09 -0.62 0.23 0.08 0.66 -0.26 7 13 0.00 -0.03 -0.03 0.00 0.03 -0.03 -0.01 -0.01 0.00 8 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 2466.5520 2484.9057 2485.2246 Red. masses -- 1.0277 1.0430 1.0430 Frc consts -- 3.6839 3.7946 3.7956 IR Inten -- 31.4763 35.6219 35.6176 Atom AN X Y Z X Y Z X Y Z 1 1 0.26 -0.08 0.51 0.24 -0.07 0.43 -0.31 0.08 -0.56 2 1 0.26 0.47 -0.18 0.16 0.26 -0.11 0.36 0.62 -0.24 3 1 0.27 -0.41 -0.33 -0.39 0.55 0.44 -0.05 0.06 0.06 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 5 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 7 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 15 -0.03 0.00 0.00 0.00 -0.02 -0.02 0.00 -0.02 0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 13 and mass 26.98154 Atom 8 has atomic number 15 and mass 30.97376 Molecular mass: 64.00225 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 43.55461 429.15301 429.15406 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.98863 0.20183 0.20182 Rotational constants (GHZ): 41.43629 4.20536 4.20535 Zero-point vibrational energy 122376.0 (Joules/Mol) 29.24857 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 183.82 317.36 318.54 329.31 737.88 (Kelvin) 738.03 1019.93 1096.89 1097.17 1473.10 1642.52 1643.01 2710.41 2712.15 2717.05 3548.81 3575.22 3575.68 Zero-point correction= 0.046611 (Hartree/Particle) Thermal correction to Energy= 0.052497 Thermal correction to Enthalpy= 0.053442 Thermal correction to Gibbs Free Energy= 0.018765 Sum of electronic and zero-point Energies= -587.327071 Sum of electronic and thermal Energies= -587.321184 Sum of electronic and thermal Enthalpies= -587.320240 Sum of electronic and thermal Free Energies= -587.354916 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 32.943 18.891 72.982 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.388 Rotational 0.889 2.981 23.599 Vibrational 31.165 12.930 10.996 Vibration 1 0.611 1.925 2.979 Vibration 2 0.647 1.810 1.954 Vibration 3 0.648 1.809 1.948 Vibration 4 0.652 1.797 1.888 Vibration 5 0.868 1.222 0.627 Vibration 6 0.868 1.221 0.627 Q Log10(Q) Ln(Q) Total Bot 0.233659D-08 -8.631417 -19.874572 Total V=0 0.642555D+13 12.807911 29.491304 Vib (Bot) 0.362125D-20 -20.441141 -47.067467 Vib (Bot) 1 0.159658D+01 0.203191 0.467864 Vib (Bot) 2 0.896549D+00 -0.047426 -0.109202 Vib (Bot) 3 0.892920D+00 -0.049187 -0.113258 Vib (Bot) 4 0.860956D+00 -0.065019 -0.149712 Vib (Bot) 5 0.316796D+00 -0.499220 -1.149496 Vib (Bot) 6 0.316701D+00 -0.499350 -1.149796 Vib (V=0) 0.995832D+01 0.998186 2.298409 Vib (V=0) 1 0.217304D+01 0.337068 0.776128 Vib (V=0) 2 0.152655D+01 0.183710 0.423009 Vib (V=0) 3 0.152338D+01 0.182808 0.420932 Vib (V=0) 4 0.149561D+01 0.174819 0.402536 Vib (V=0) 5 0.109191D+01 0.038188 0.087930 Vib (V=0) 6 0.109186D+01 0.038167 0.087884 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.201256D+08 7.303748 16.817502 Rotational 0.320609D+05 4.505976 10.375394 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000048053 -0.000014210 0.000075031 2 1 0.000043346 0.000055363 -0.000021507 3 1 0.000053942 -0.000041754 -0.000038671 4 1 0.000006322 -0.000009377 0.000041552 5 1 0.000012662 -0.000030933 -0.000022997 6 1 0.000013062 0.000028456 -0.000012551 7 13 -0.000049171 0.000010556 -0.000008274 8 15 -0.000128216 0.000001897 -0.000012583 ------------------------------------------------------------------- Cartesian Forces: Max 0.000128216 RMS 0.000042590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a 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. ITU= 0 Eigenvalues --- 0.00062 0.00212 0.00214 0.01200 0.01790 Eigenvalues --- 0.01791 0.03270 0.03271 0.04863 0.05961 Eigenvalues --- 0.05964 0.10409 0.14232 0.24833 0.24865 Eigenvalues --- 0.38683 0.39174 0.39188 Angle between quadratic step and forces= 65.65 degrees. Linear search not attempted -- first point. TrRot= -0.000451 0.000157 -0.000008 -0.000006 -0.000006 -0.000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.50950 0.00005 0.00000 0.00197 0.00150 -3.50800 Y1 -0.34857 -0.00001 0.00000 -0.00302 -0.00282 -0.35139 Z1 2.30521 0.00008 0.00000 0.00073 0.00070 2.30591 X2 -3.50924 0.00004 0.00000 0.00040 -0.00002 -3.50926 Y2 2.17093 0.00006 0.00000 0.00147 0.00166 2.17260 Z2 -0.85049 -0.00002 0.00000 0.00186 0.00183 -0.84866 X3 -3.50975 0.00005 0.00000 0.00268 0.00222 -3.50754 Y3 -1.82196 -0.00004 0.00000 0.00039 0.00059 -1.82137 Z3 -1.45461 -0.00004 0.00000 -0.00264 -0.00267 -1.45728 X4 3.02050 0.00001 0.00000 -0.00009 -0.00052 3.01998 Y4 0.44824 -0.00001 0.00000 -0.00224 -0.00212 0.44613 Z4 -2.96123 0.00004 0.00000 0.00009 0.00010 -2.96112 X5 3.02018 0.00001 0.00000 0.00107 0.00063 3.02081 Y5 2.34047 -0.00003 0.00000 0.00076 0.00088 2.34134 Z5 1.86869 -0.00002 0.00000 -0.00161 -0.00160 1.86709 X6 3.02038 0.00001 0.00000 -0.00104 -0.00153 3.01885 Y6 -2.78856 0.00003 0.00000 0.00093 0.00105 -2.78751 Z6 1.09254 -0.00001 0.00000 0.00165 0.00166 1.09420 X7 2.66292 -0.00005 0.00000 -0.00125 -0.00170 2.66121 Y7 -0.00001 0.00001 0.00000 0.00012 0.00024 0.00023 Z7 0.00001 -0.00001 0.00000 0.00004 0.00004 0.00006 X8 -2.21003 -0.00013 0.00000 -0.00012 -0.00057 -2.21060 Y8 -0.00002 0.00000 0.00000 0.00034 0.00052 0.00050 Z8 -0.00002 -0.00001 0.00000 -0.00006 -0.00008 -0.00009 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.002825 0.001800 NO RMS Displacement 0.001407 0.001200 NO Predicted change in Energy=-3.017921D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-LAP45|Freq|RB3LYP|6-31G(d,p)|Al1H6P1|NPA11| 13-Oct-2013|0||# freq b3lyp/6-31g(d,p) geom=connectivity||NPA_PH3AlH3_ Freq||0,1|H,-1.85715,-0.184455,1.219865|H,-1.857012,1.148807,-0.450059 |H,-1.857282,-0.964138,-0.769745|H,1.598381,0.2372,-1.567013|H,1.59820 9,1.238521,0.988867|H,1.598318,-1.475643,0.578146|Al,1.409155,-0.00000 7,0.000006|P,-1.169499,-0.000013,-0.000009||Version=EM64W-G09RevD.01|S tate=1-A|HF=-587.3736818|RMSD=9.187e-009|RMSF=4.259e-005|ZeroPoint=0.0 466106|Thermal=0.0524974|Dipole=-1.6830508,-0.0000358,0.0000178|Dipole Deriv=-0.1924238,-0.0209674,0.1385157,-0.0023502,-0.0338766,0.00782,0. 0156301,0.0078705,-0.0846552,-0.1924348,0.1304257,-0.0511308,0.0147419 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36887,0.04737596,-0.04633769,-0.06223804,-0.06790171,-0.08201895,0.006 72174,0.00009242,-0.00088691,-0.00424281,-0.00029361,-0.00053533,-0.00 247981,0.00020752,-0.00037840,0.00000416,-0.00000592,-0.01065377,-0.00 007518,-0.00005646,0.30466437||-0.00004805,0.00001421,-0.00007503,-0.0 0004335,-0.00005536,0.00002151,-0.00005394,0.00004175,0.00003867,-0.00 000632,0.00000938,-0.00004155,-0.00001266,0.00003093,0.00002300,-0.000 01306,-0.00002846,0.00001255,0.00004917,-0.00001056,0.00000827,0.00012 822,-0.00000190,0.00001258|||@ There are more things in heaven and earth, Horatio, than are dreamt of in your philosophy. -- Hamlet, Act I, Scene 5 Job cpu time: 0 days 0 hours 1 minutes 15.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sun Oct 13 11:07:56 2013.