Entering Link 1 = C:\G03W\l1.exe PID= 3524. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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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 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 11-Mar-2011 ****************************************** %chk=H:\Lab Reports\Year 3\Computational\3rdyearlab\Mini Project\PCl3NH.chk ------------------------------------------------------ # opt b3lyp/gen geom=connectivity pseudo=cards gfinput ------------------------------------------------------ 1/14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,74=-5,82=7/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------- PCl3NH first optimisation ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 P -0.24964 0.30754 -0.30279 Cl -1.15967 2.13332 -0.30279 Cl -1.15976 -0.6057 -1.8837 Cl -1.16013 -0.60493 1.27835 N 1.29036 0.30754 -0.30279 H 2.29036 0.30754 -0.30279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.04 estimate D2E/DX2 ! ! R2 R(1,3) 2.04 estimate D2E/DX2 ! ! R3 R(1,4) 2.04 estimate D2E/DX2 ! ! R4 R(1,5) 1.54 estimate D2E/DX2 ! ! R5 R(5,6) 1.0 estimate D2E/DX2 ! ! A1 A(2,1,3) 101.633 estimate D2E/DX2 ! ! A2 A(2,1,4) 101.6086 estimate D2E/DX2 ! ! A3 A(2,1,5) 116.4931 estimate D2E/DX2 ! ! A4 A(3,1,4) 101.612 estimate D2E/DX2 ! ! A5 A(3,1,5) 116.4962 estimate D2E/DX2 ! ! A6 A(4,1,5) 116.5075 estimate D2E/DX2 ! ! A7 L(1,5,6,2,-1) 180.0 estimate D2E/DX2 ! ! A8 L(1,5,6,2,-2) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 23 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.249642 0.307545 -0.302794 2 17 0 -1.159666 2.133320 -0.302794 3 17 0 -1.159764 -0.605705 -1.883696 4 17 0 -1.160125 -0.604933 1.278347 5 7 0 1.290358 0.307545 -0.302794 6 1 0 2.290358 0.307545 -0.302794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 Cl 2.040000 0.000000 3 Cl 2.040000 3.162517 0.000000 4 Cl 2.040000 3.161967 3.162043 0.000000 5 N 1.540000 3.055499 3.055548 3.055730 0.000000 6 H 2.540000 3.903348 3.903411 3.903646 1.000000 6 6 H 0.000000 Stoichiometry Cl3HNP Framework group C1[X(Cl3HNP)] Deg. of freedom 12 Full point group C1 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 15 0 -0.000034 -0.000224 0.447307 2 17 0 1.519589 -1.011860 -0.463155 3 17 0 -1.636444 -0.809464 -0.463127 4 17 0 0.116890 1.821949 -0.462427 5 7 0 -0.000013 -0.000858 1.987306 6 1 0 0.000000 -0.001270 2.987306 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8880684 1.8875324 1.4453194 General basis read from cards: (5D, 7F) AO basis set in the form of general basis input: 1 0 S 6 1.00 0.000000000000 0.7749240000D+05 0.7810001470D-03 0.1160580000D+05 0.6068001142D-02 0.2645960000D+04 0.3116000587D-01 0.7549760000D+03 0.1234310232D+00 0.2487550000D+03 0.3782090712D+00 0.9115650000D+02 0.5632621060D+00 S 3 1.00 0.000000000000 0.9115650000D+02 0.1602550115D+00 0.3622570000D+02 0.6276470449D+00 0.1521130000D+02 0.2638490189D+00 S 1 1.00 0.000000000000 0.4794170000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.1807930000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.3568160000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1147830000D+00 0.1000000000D+01 P 4 1.00 0.000000000000 0.3848430000D+03 0.9205998880D-02 0.9055210000D+02 0.6987399150D-01 0.2913390000D+02 0.2924699644D+00 0.1088620000D+02 0.7281029114D+00 P 2 1.00 0.000000000000 0.4352590000D+01 0.6283488727D+00 0.1777060000D+01 0.4280439133D+00 P 1 1.00 0.000000000000 0.6970050000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.2535320000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.6849300000D-01 0.1000000000D+01 D 1 1.00 0.000000000000 0.5500000000D+00 0.1000000000D+01 **** 2 0 S 2 1.00 0.000000000000 0.2231000000D+01 -0.4900589089D+00 0.4720000000D+00 0.1254268423D+01 S 1 1.00 0.000000000000 0.1631000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.6296000000D+01 -0.6356409792D-01 0.6333000000D+00 0.1014135467D+01 P 1 1.00 0.000000000000 0.1819000000D+00 0.1000000000D+01 **** 3 0 S 2 1.00 0.000000000000 0.2231000000D+01 -0.4900589089D+00 0.4720000000D+00 0.1254268423D+01 S 1 1.00 0.000000000000 0.1631000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.6296000000D+01 -0.6356409792D-01 0.6333000000D+00 0.1014135467D+01 P 1 1.00 0.000000000000 0.1819000000D+00 0.1000000000D+01 **** 4 0 S 2 1.00 0.000000000000 0.2231000000D+01 -0.4900589089D+00 0.4720000000D+00 0.1254268423D+01 S 1 1.00 0.000000000000 0.1631000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.6296000000D+01 -0.6356409792D-01 0.6333000000D+00 0.1014135467D+01 P 1 1.00 0.000000000000 0.1819000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.6293480000D+04 0.1969788147D-02 0.9490440000D+03 0.1496128592D-01 0.2187760000D+03 0.7350053084D-01 0.6369160000D+02 0.2489367658D+00 0.1882820000D+02 0.6024594331D+00 0.2720230000D+01 0.2562017589D+00 SP 3 1.00 0.000000000000 0.3063310000D+02 0.1119060795D+00 0.3831191864D-01 0.7026140000D+01 0.9216666549D+00 0.2374031155D+00 0.2112050000D+01 -0.2569191826D-02 0.8175923978D+00 SP 1 1.00 0.000000000000 0.6840090000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2008780000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.9130000000D+00 0.1000000000D+01 **** 6 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** =================================================================================================================================== Pseudopotential Parameters =================================================================================================================================== Center Atomic Valence Angular Power Coordinates Number Number Electrons Momentum of R Exponent Coefficient X Y Z =================================================================================================================================== 1 15 -0.000063 -0.000423 0.845287 No pseudopotential on this center. 2 17 7 2.871607 -1.912137 -0.875236 D and up 1 94.8130000 -10.00000000 2 165.6440000 66.27291700 2 30.8317000 -28.96859500 2 10.5841000 -12.86633700 2 3.7704000 -1.71021700 S - D 0 128.8391000 3.00000000 1 120.3786000 12.85285100 2 63.5622000 275.67239800 2 18.0695000 115.67771200 2 3.8142000 35.06060900 P - D 0 216.5263000 5.00000000 1 46.5723000 7.47948600 2 147.4685000 613.03200000 2 48.9869000 280.80068500 2 13.2096000 107.87882400 2 3.1831000 15.34395600 3 17 7 -3.092432 -1.529665 -0.875183 D and up 1 94.8130000 -10.00000000 2 165.6440000 66.27291700 2 30.8317000 -28.96859500 2 10.5841000 -12.86633700 2 3.7704000 -1.71021700 S - D 0 128.8391000 3.00000000 1 120.3786000 12.85285100 2 63.5622000 275.67239800 2 18.0695000 115.67771200 2 3.8142000 35.06060900 P - D 0 216.5263000 5.00000000 1 46.5723000 7.47948600 2 147.4685000 613.03200000 2 48.9869000 280.80068500 2 13.2096000 107.87882400 2 3.1831000 15.34395600 4 17 7 0.220890 3.442985 -0.873860 D and up 1 94.8130000 -10.00000000 2 165.6440000 66.27291700 2 30.8317000 -28.96859500 2 10.5841000 -12.86633700 2 3.7704000 -1.71021700 S - D 0 128.8391000 3.00000000 1 120.3786000 12.85285100 2 63.5622000 275.67239800 2 18.0695000 115.67771200 2 3.8142000 35.06060900 P - D 0 216.5263000 5.00000000 1 46.5723000 7.47948600 2 147.4685000 613.03200000 2 48.9869000 280.80068500 2 13.2096000 107.87882400 2 3.1831000 15.34395600 5 7 -0.000024 -0.001622 3.755465 No pseudopotential on this center. 6 1 0.000000 -0.002401 5.645191 No pseudopotential on this center. =================================================================================================================================== There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 122 primitive gaussians, 76 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 177.5254146914 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 561 NPrTT= 1822 LenC2= 562 LenP2D= 1598. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 6.85D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (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) (A) The electronic state of the initial guess is 1-A. 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. Keep R1 integrals in memory in canonical form, NReq= 6081005. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -441.590840875 A.U. after 14 cycles Convg = 0.5542D-08 -V/T = 2.0697 S**2 = 0.0000 ********************************************************************** 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) (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) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.24900 -14.31466 -6.73065 -4.89297 -4.89297 Alpha occ. eigenvalues -- -4.89025 -0.95824 -0.86699 -0.86696 -0.85174 Alpha occ. eigenvalues -- -0.63828 -0.54027 -0.48759 -0.48758 -0.39347 Alpha occ. eigenvalues -- -0.38822 -0.38821 -0.36118 -0.36116 -0.34590 Alpha occ. eigenvalues -- -0.29581 -0.29580 Alpha virt. eigenvalues -- -0.09986 0.00795 0.00799 0.03600 0.10934 Alpha virt. eigenvalues -- 0.14197 0.14204 0.17626 0.29462 0.51080 Alpha virt. eigenvalues -- 0.51080 0.52833 0.58203 0.58205 0.61694 Alpha virt. eigenvalues -- 0.64958 0.64959 0.69434 0.69436 0.73999 Alpha virt. eigenvalues -- 0.74000 0.74380 0.75478 0.83650 0.83656 Alpha virt. eigenvalues -- 0.89723 1.00187 1.04783 1.33542 1.33543 Alpha virt. eigenvalues -- 1.46832 1.48493 1.48499 1.95780 1.96408 Alpha virt. eigenvalues -- 1.96408 2.42090 2.42091 2.56185 3.30692 Alpha virt. eigenvalues -- 3.71085 3.71086 4.45667 6.73052 7.82977 Alpha virt. eigenvalues -- 7.83015 10.34818 13.66963 13.66969 13.86498 Alpha virt. eigenvalues -- 35.45979 162.85506 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 13.199269 0.224081 0.224079 0.224063 0.651485 -0.044517 2 Cl 0.224081 6.987503 -0.052130 -0.052195 -0.048291 -0.000657 3 Cl 0.224079 -0.052130 6.987499 -0.052186 -0.048286 -0.000657 4 Cl 0.224063 -0.052195 -0.052186 6.987552 -0.048255 -0.000657 5 N 0.651485 -0.048291 -0.048286 -0.048255 6.724141 0.367737 6 H -0.044517 -0.000657 -0.000657 -0.000657 0.367737 0.426805 Mulliken atomic charges: 1 1 P 0.521539 2 Cl -0.058312 3 Cl -0.058319 4 Cl -0.058322 5 N -0.598532 6 H 0.251946 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 P 0.521539 2 Cl -0.058312 3 Cl -0.058319 4 Cl -0.058322 5 N -0.346586 6 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 528.5683 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= -0.0007 Z= 0.9971 Tot= 0.9971 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.5386 YY= -56.5384 ZZ= -49.9815 XY= -0.0002 XZ= 0.0000 YZ= -0.0024 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.1858 YY= -2.1856 ZZ= 4.3713 XY= -0.0002 XZ= 0.0000 YZ= -0.0024 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0638 YYY= -0.3200 ZZZ= 17.5309 XYY= -0.0630 XXY= 0.3269 XXZ= -4.0360 XZZ= 0.0004 YZZ= -0.0102 YYZ= -4.0350 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -411.7890 YYYY= -411.6451 ZZZZ= -188.4119 XXXY= -0.0019 XXXZ= 0.6438 YYYX= 0.0005 YYYZ= -3.3035 ZZZX= 0.0009 ZZZY= -0.0417 XXYY= -137.2441 XXZZ= -118.7410 YYZZ= -118.7194 XXYZ= 3.3116 YYXZ= -0.6440 ZZXY= -0.0004 N-N= 1.775254146914D+02 E-N=-1.385375009695D+03 KE= 4.128092902313D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 561 NPrTT= 1822 LenC2= 562 LenP2D= 1598. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.116460654 -0.000017617 0.000014131 2 17 -0.009164088 0.020778623 -0.000011599 3 17 -0.009162022 -0.010388987 -0.018005365 4 17 -0.009112948 -0.010378631 0.017999646 5 7 -0.084041240 0.000008798 0.000002839 6 1 -0.004980356 -0.000002185 0.000000348 ------------------------------------------------------------------- Cartesian Forces: Max 0.116460654 RMS 0.035116762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.089021596 RMS 0.027052311 Search for a local minimum. Step number 1 out of a maximum of 23 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.30384 R2 0.00000 0.30384 R3 0.00000 0.00000 0.30384 R4 0.00000 0.00000 0.00000 0.64821 R5 0.00000 0.00000 0.00000 0.00000 0.47688 A1 0.00000 0.00000 0.00000 0.00000 0.00000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 A7 0.00000 0.00000 0.00000 0.00000 0.00000 A8 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.25000 A2 0.00000 0.25000 A3 0.00000 0.00000 0.25000 A4 0.00000 0.00000 0.00000 0.25000 A5 0.00000 0.00000 0.00000 0.00000 0.25000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 A7 0.00000 0.00000 0.00000 0.00000 0.00000 A8 0.00000 0.00000 0.00000 0.00000 0.00000 A6 A7 A8 A6 0.25000 A7 0.00000 0.16000 A8 0.00000 0.00000 0.16000 Eigenvalues --- 0.16000 0.16000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.30384 0.30384 0.30384 Eigenvalues --- 0.47688 0.648211000.00000 RFO step: Lambda=-1.68566642D-02. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05521744 RMS(Int)= 0.00010274 Iteration 2 RMS(Cart)= 0.00019336 RMS(Int)= 0.00000934 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000934 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.85504 0.02269 0.00000 0.07074 0.07074 3.92578 R2 3.85504 0.02269 0.00000 0.07076 0.07076 3.92580 R3 3.85504 0.02266 0.00000 0.07066 0.07066 3.92570 R4 2.91018 -0.08902 0.00000 -0.13385 -0.13385 2.77632 R5 1.88973 -0.00498 0.00000 -0.01009 -0.01009 1.87964 A1 1.77383 0.00200 0.00000 0.00750 0.00749 1.78132 A2 1.77340 0.00206 0.00000 0.00774 0.00772 1.78113 A3 2.03319 -0.00166 0.00000 -0.00621 -0.00622 2.02697 A4 1.77346 0.00209 0.00000 0.00784 0.00783 1.78130 A5 2.03324 -0.00165 0.00000 -0.00619 -0.00620 2.02704 A6 2.03344 -0.00173 0.00000 -0.00648 -0.00649 2.02695 A7 3.14159 0.00002 0.00000 0.00010 0.00010 3.14170 A8 3.14159 -0.00001 0.00000 -0.00006 -0.00006 3.14153 Item Value Threshold Converged? Maximum Force 0.089022 0.000450 NO RMS Force 0.027052 0.000300 NO Maximum Displacement 0.092960 0.001800 NO RMS Displacement 0.055366 0.001200 NO Predicted change in Energy=-8.709148D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.222664 0.307543 -0.302830 2 17 0 -1.137795 2.172552 -0.302939 3 17 0 -1.137847 -0.625187 -1.917831 4 17 0 -1.137846 -0.624555 1.312468 5 7 0 1.246503 0.307537 -0.302743 6 1 0 2.241166 0.307427 -0.302649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 Cl 2.077433 0.000000 3 Cl 2.077444 3.230359 0.000000 4 Cl 2.077390 3.230070 3.230298 0.000000 5 N 1.469167 3.027072 3.027145 3.027015 0.000000 6 H 2.463830 3.859542 3.859573 3.859393 0.994662 6 6 H 0.000000 Stoichiometry Cl3HNP Framework group C1[X(Cl3HNP)] Deg. of freedom 12 Full point group C1 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 15 0 -0.000065 0.000005 0.458452 2 17 0 1.089087 -1.513939 -0.456670 3 17 0 -1.855755 -0.186113 -0.456725 4 17 0 0.766722 1.700005 -0.456746 5 7 0 0.000005 0.000072 1.927619 6 1 0 0.000020 0.000224 2.922281 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8624170 1.8621442 1.3850505 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 122 primitive gaussians, 76 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 177.6633951386 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 561 NPrTT= 1822 LenC2= 562 LenP2D= 1603. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (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) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 6.85D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Keep R1 integrals in memory in canonical form, NReq= 6081005. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -441.600787309 A.U. after 14 cycles Convg = 0.4690D-08 -V/T = 2.0694 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 561 NPrTT= 1822 LenC2= 562 LenP2D= 1603. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.019345558 -0.000004694 -0.000000163 2 17 -0.005705139 0.008407856 -0.000019824 3 17 -0.005662009 -0.004198566 -0.007294198 4 17 -0.005705889 -0.004232438 0.007313925 5 7 -0.001547205 0.000029531 0.000002428 6 1 -0.000725315 -0.000001689 -0.000002168 ------------------------------------------------------------------- Cartesian Forces: Max 0.019345558 RMS 0.006179124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010099875 RMS 0.005162528 Search for a local minimum. Step number 2 out of a maximum of 23 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 1.14D+00 RLast= 1.83D-01 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.28647 R2 -0.01736 0.28649 R3 -0.01739 -0.01738 0.28643 R4 0.03899 0.03890 0.03924 0.70475 R5 0.00264 0.00264 0.00266 -0.00018 0.47671 A1 0.00166 0.00166 0.00164 -0.01839 -0.00084 A2 0.00157 0.00157 0.00155 -0.01800 -0.00082 A3 -0.00133 -0.00133 -0.00131 0.01495 0.00068 A4 0.00156 0.00157 0.00154 -0.01804 -0.00082 A5 -0.00128 -0.00129 -0.00127 0.01462 0.00066 A6 -0.00132 -0.00133 -0.00131 0.01515 0.00069 A7 -0.00003 -0.00003 -0.00003 0.00016 0.00001 A8 -0.00001 -0.00001 -0.00001 0.00010 0.00000 A1 A2 A3 A4 A5 A1 0.25134 A2 0.00132 0.25131 A3 -0.00109 -0.00108 0.25089 A4 0.00133 0.00132 -0.00109 0.25133 A5 -0.00107 -0.00106 0.00088 -0.00107 0.25086 A6 -0.00111 -0.00111 0.00091 -0.00111 0.00090 A7 -0.00001 -0.00001 0.00000 -0.00001 0.00000 A8 -0.00001 -0.00001 0.00001 -0.00001 0.00001 A6 A7 A8 A6 0.25093 A7 0.00001 0.16000 A8 0.00001 0.00000 0.16000 Eigenvalues --- 0.16000 0.16000 0.23421 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.26082 0.30384 0.30384 Eigenvalues --- 0.47681 0.717991000.00000 RFO step: Lambda=-9.94439880D-04. Quartic linear search produced a step of 0.13829. Iteration 1 RMS(Cart)= 0.01771754 RMS(Int)= 0.00008162 Iteration 2 RMS(Cart)= 0.00014336 RMS(Int)= 0.00002480 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002480 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.92578 0.01006 0.00978 0.02910 0.03888 3.96466 R2 3.92580 0.01005 0.00979 0.02905 0.03883 3.96463 R3 3.92570 0.01010 0.00977 0.02925 0.03902 3.96472 R4 2.77632 -0.00227 -0.01851 0.00915 -0.00936 2.76697 R5 1.87964 -0.00073 -0.00139 -0.00067 -0.00206 1.87758 A1 1.78132 -0.00274 0.00104 -0.01340 -0.01239 1.76892 A2 1.78113 -0.00267 0.00107 -0.01308 -0.01204 1.76908 A3 2.02697 0.00223 -0.00086 0.01091 0.01001 2.03698 A4 1.78130 -0.00267 0.00108 -0.01311 -0.01206 1.76924 A5 2.02704 0.00218 -0.00086 0.01067 0.00977 2.03681 A6 2.02695 0.00225 -0.00090 0.01105 0.01011 2.03706 A7 3.14170 0.00003 0.00001 0.00020 0.00022 3.14191 A8 3.14153 0.00001 -0.00001 0.00011 0.00010 3.14164 Item Value Threshold Converged? Maximum Force 0.010100 0.000450 NO RMS Force 0.005163 0.000300 NO Maximum Displacement 0.029721 0.001800 NO RMS Displacement 0.017751 0.001200 NO Predicted change in Energy=-7.293507D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.206936 0.307560 -0.302640 2 17 0 -1.149986 2.181673 -0.303123 3 17 0 -1.149710 -0.629553 -1.925775 4 17 0 -1.149981 -0.629229 1.320586 5 7 0 1.257280 0.307585 -0.302739 6 1 0 2.250850 0.307282 -0.302833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 Cl 2.098009 0.000000 3 Cl 2.097992 3.245919 0.000000 4 Cl 2.098039 3.246167 3.246361 0.000000 5 N 1.464216 3.050759 3.050586 3.050853 0.000000 6 H 2.457786 3.883172 3.882706 3.883065 0.993570 6 6 H 0.000000 Stoichiometry Cl3HNP Framework group C1[X(Cl3HNP)] Deg. of freedom 12 Full point group C1 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 15 0 -0.000063 -0.000112 0.478155 2 17 0 0.547736 1.792316 -0.464586 3 17 0 1.278454 -1.370285 -0.465028 4 17 0 -1.826229 -0.421705 -0.464790 5 7 0 0.000188 -0.000416 1.942371 6 1 0 0.000291 -0.000935 2.935941 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8351980 1.8348115 1.3715099 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 122 primitive gaussians, 76 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 176.6811122135 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 561 NPrTT= 1822 LenC2= 562 LenP2D= 1604. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (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) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 6.85D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Keep R1 integrals in memory in canonical form, NReq= 6081005. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -441.601702670 A.U. after 15 cycles Convg = 0.3462D-08 -V/T = 2.0694 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 561 NPrTT= 1822 LenC2= 562 LenP2D= 1604. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.002369442 0.000003064 0.000012422 2 17 -0.002173665 0.003660675 0.000020724 3 17 -0.002187918 -0.001850631 -0.003188923 4 17 -0.002171336 -0.001798864 0.003175088 5 7 0.003488406 -0.000012727 -0.000024093 6 1 0.000675071 -0.000001516 0.000004782 ------------------------------------------------------------------- Cartesian Forces: Max 0.003660675 RMS 0.002010784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004277694 RMS 0.002381593 Search for a local minimum. Step number 3 out of a maximum of 23 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 1.26D+00 RLast= 7.33D-02 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.25690 R2 -0.04712 0.25654 R3 -0.04691 -0.04710 0.25695 R4 0.00649 0.00687 0.00634 0.81094 R5 -0.00188 -0.00182 -0.00193 0.01556 0.47903 A1 0.00733 0.00740 0.00728 -0.00625 0.00088 A2 0.00796 0.00802 0.00792 -0.00783 0.00061 A3 -0.00609 -0.00615 -0.00606 0.00549 -0.00066 A4 0.00733 0.00740 0.00729 -0.00670 0.00079 A5 -0.00602 -0.00608 -0.00599 0.00557 -0.00062 A6 -0.00607 -0.00612 -0.00603 0.00548 -0.00068 A7 0.00002 0.00002 0.00002 -0.00018 -0.00004 A8 0.00008 0.00008 0.00008 -0.00018 -0.00004 A1 A2 A3 A4 A5 A1 0.25048 A2 0.00022 0.25000 A3 -0.00035 -0.00014 0.25024 A4 0.00042 0.00018 -0.00030 0.25037 A5 -0.00032 -0.00012 0.00022 -0.00027 0.25020 A6 -0.00038 -0.00017 0.00027 -0.00033 0.00025 A7 -0.00003 -0.00003 0.00002 -0.00003 0.00002 A8 -0.00004 -0.00003 0.00003 -0.00004 0.00003 A6 A7 A8 A6 0.25030 A7 0.00003 0.16000 A8 0.00003 0.00000 0.16000 Eigenvalues --- 0.15364 0.16000 0.16001 0.25000 0.25000 Eigenvalues --- 0.25000 0.25002 0.25999 0.30384 0.30384 Eigenvalues --- 0.47837 0.812251000.00000 RFO step: Lambda=-1.10539517D-04. Quartic linear search produced a step of 0.64735. Iteration 1 RMS(Cart)= 0.01454569 RMS(Int)= 0.00003156 Iteration 2 RMS(Cart)= 0.00004936 RMS(Int)= 0.00001969 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001969 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96466 0.00425 0.02517 0.00532 0.03049 3.99515 R2 3.96463 0.00428 0.02514 0.00551 0.03065 3.99528 R3 3.96472 0.00424 0.02526 0.00519 0.03045 3.99517 R4 2.76697 0.00416 -0.00606 0.01002 0.00397 2.77093 R5 1.87758 0.00068 -0.00134 0.00296 0.00163 1.87920 A1 1.76892 -0.00053 -0.00802 0.00269 -0.00535 1.76357 A2 1.76908 -0.00065 -0.00780 0.00180 -0.00602 1.76306 A3 2.03698 0.00047 0.00648 -0.00189 0.00456 2.04155 A4 1.76924 -0.00055 -0.00781 0.00242 -0.00541 1.76383 A5 2.03681 0.00047 0.00632 -0.00176 0.00453 2.04134 A6 2.03706 0.00046 0.00654 -0.00199 0.00453 2.04158 A7 3.14191 -0.00001 0.00014 -0.00019 -0.00005 3.14186 A8 3.14164 -0.00002 0.00007 -0.00020 -0.00013 3.14150 Item Value Threshold Converged? Maximum Force 0.004278 0.000450 NO RMS Force 0.002382 0.000300 NO Maximum Displacement 0.018954 0.001800 NO RMS Displacement 0.014554 0.001200 NO Predicted change in Energy=-1.854650D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.199865 0.307493 -0.302800 2 17 0 -1.158798 2.191652 -0.302734 3 17 0 -1.158383 -0.634771 -1.934753 4 17 0 -1.158767 -0.633881 1.329367 5 7 0 1.266450 0.307533 -0.302822 6 1 0 2.260880 0.307291 -0.302783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 Cl 2.114144 0.000000 3 Cl 2.114211 3.263763 0.000000 4 Cl 2.114154 3.263034 3.264120 0.000000 5 N 1.466315 3.071112 3.070985 3.071152 0.000000 6 H 2.460745 3.904486 3.904121 3.904318 0.994430 6 6 H 0.000000 Stoichiometry Cl3HNP Framework group C1[X(Cl3HNP)] Deg. of freedom 12 Full point group C1 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 15 0 0.000299 -0.000164 0.488825 2 17 0 -0.663143 1.763616 -0.469576 3 17 0 1.859055 -0.307777 -0.470491 4 17 0 -1.196626 -1.455512 -0.469810 5 7 0 0.000899 -0.000337 1.955139 6 1 0 0.001350 -0.000726 2.949569 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8118480 1.8109004 1.3568492 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 122 primitive gaussians, 76 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 175.6995063804 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 561 NPrTT= 1822 LenC2= 562 LenP2D= 1603. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (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) (A) 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. Keep R1 integrals in memory in canonical form, NReq= 6081005. SCF Done: E(RB+HF-LYP) = -441.601910199 A.U. after 12 cycles Convg = 0.1062D-08 -V/T = 2.0696 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 561 NPrTT= 1822 LenC2= 562 LenP2D= 1603. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000781172 0.000011538 -0.000012093 2 17 0.000126808 0.000008827 -0.000019786 3 17 0.000129765 0.000014250 0.000012743 4 17 0.000126430 -0.000020901 -0.000013964 5 7 0.000251864 -0.000011773 0.000031715 6 1 0.000146305 -0.000001941 0.000001385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000781172 RMS 0.000203698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000398169 RMS 0.000183368 Search for a local minimum. Step number 4 out of a maximum of 23 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 Trust test= 1.12D+00 RLast= 5.45D-02 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.25138 R2 -0.05235 0.25160 R3 -0.05239 -0.05228 0.25153 R4 0.00905 0.00908 0.00911 0.69291 R5 -0.00235 -0.00230 -0.00239 0.00215 0.47793 A1 0.00737 0.00741 0.00729 -0.00645 0.00156 A2 0.00691 0.00693 0.00684 -0.00659 0.00136 A3 -0.00607 -0.00610 -0.00600 0.00535 -0.00123 A4 0.00738 0.00742 0.00731 -0.00640 0.00149 A5 -0.00588 -0.00591 -0.00582 0.00527 -0.00119 A6 -0.00567 -0.00570 -0.00560 0.00545 -0.00125 A7 0.00000 -0.00001 0.00000 0.00003 -0.00003 A8 -0.00006 -0.00006 -0.00006 0.00000 -0.00003 A1 A2 A3 A4 A5 A1 0.25141 A2 0.00125 0.25117 A3 -0.00109 -0.00098 0.25085 A4 0.00130 0.00115 -0.00101 0.25120 A5 -0.00106 -0.00095 0.00083 -0.00098 0.25080 A6 -0.00122 -0.00111 0.00095 -0.00113 0.00093 A7 -0.00005 -0.00004 0.00004 -0.00005 0.00004 A8 -0.00003 -0.00002 0.00002 -0.00003 0.00002 A6 A7 A8 A6 0.25106 A7 0.00004 0.16000 A8 0.00002 0.00000 0.16000 Eigenvalues --- 0.13944 0.16000 0.16000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25005 0.26284 0.30384 0.30385 Eigenvalues --- 0.47801 0.693811000.00000 RFO step: Lambda=-1.23092090D-06. Quartic linear search produced a step of -0.02265. Iteration 1 RMS(Cart)= 0.00095257 RMS(Int)= 0.00000056 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.99515 -0.00005 -0.00069 0.00006 -0.00063 3.99452 R2 3.99528 -0.00008 -0.00069 -0.00002 -0.00072 3.99456 R3 3.99517 -0.00006 -0.00069 0.00003 -0.00066 3.99451 R4 2.77093 0.00040 -0.00009 0.00073 0.00064 2.77158 R5 1.87920 0.00015 -0.00004 0.00032 0.00028 1.87948 A1 1.76357 0.00019 0.00012 0.00069 0.00081 1.76438 A2 1.76306 0.00028 0.00014 0.00105 0.00118 1.76424 A3 2.04155 -0.00016 -0.00010 -0.00059 -0.00069 2.04086 A4 1.76383 0.00018 0.00012 0.00066 0.00078 1.76461 A5 2.04134 -0.00017 -0.00010 -0.00061 -0.00072 2.04062 A6 2.04158 -0.00020 -0.00010 -0.00074 -0.00084 2.04074 A7 3.14186 0.00000 0.00000 -0.00001 -0.00001 3.14185 A8 3.14150 0.00001 0.00000 0.00006 0.00007 3.14157 Item Value Threshold Converged? Maximum Force 0.000398 0.000450 YES RMS Force 0.000183 0.000300 YES Maximum Displacement 0.001746 0.001800 YES RMS Displacement 0.000953 0.001200 YES Predicted change in Energy=-7.296778D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1141 -DE/DX = 0.0 ! ! R2 R(1,3) 2.1142 -DE/DX = -0.0001 ! ! R3 R(1,4) 2.1142 -DE/DX = -0.0001 ! ! R4 R(1,5) 1.4663 -DE/DX = 0.0004 ! ! R5 R(5,6) 0.9944 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 101.0452 -DE/DX = 0.0002 ! ! A2 A(2,1,4) 101.016 -DE/DX = 0.0003 ! ! A3 A(2,1,5) 116.972 -DE/DX = -0.0002 ! ! A4 A(3,1,4) 101.0601 -DE/DX = 0.0002 ! ! A5 A(3,1,5) 116.9601 -DE/DX = -0.0002 ! ! A6 A(4,1,5) 116.974 -DE/DX = -0.0002 ! ! A7 L(1,5,6,2,-1) 180.0155 -DE/DX = 0.0 ! ! A8 L(1,5,6,2,-2) 179.9949 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.199865 0.307493 -0.302800 2 17 0 -1.158798 2.191652 -0.302734 3 17 0 -1.158383 -0.634771 -1.934753 4 17 0 -1.158767 -0.633881 1.329367 5 7 0 1.266450 0.307533 -0.302822 6 1 0 2.260880 0.307291 -0.302783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 Cl 2.114144 0.000000 3 Cl 2.114211 3.263763 0.000000 4 Cl 2.114154 3.263034 3.264120 0.000000 5 N 1.466315 3.071112 3.070985 3.071152 0.000000 6 H 2.460745 3.904486 3.904121 3.904318 0.994430 6 6 H 0.000000 Stoichiometry Cl3HNP Framework group C1[X(Cl3HNP)] Deg. of freedom 12 Full point group C1 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 15 0 0.000299 -0.000164 0.488825 2 17 0 -0.663143 1.763616 -0.469576 3 17 0 1.859055 -0.307777 -0.470491 4 17 0 -1.196626 -1.455512 -0.469810 5 7 0 0.000899 -0.000337 1.955139 6 1 0 0.001350 -0.000726 2.949569 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8118480 1.8109004 1.3568492 ********************************************************************** 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) (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) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.24266 -14.32839 -6.72627 -4.88819 -4.88819 Alpha occ. eigenvalues -- -4.88618 -0.94978 -0.86740 -0.85100 -0.85097 Alpha occ. eigenvalues -- -0.64988 -0.54252 -0.47796 -0.47793 -0.38216 Alpha occ. eigenvalues -- -0.37691 -0.37689 -0.35620 -0.35618 -0.34056 Alpha occ. eigenvalues -- -0.31689 -0.31688 Alpha virt. eigenvalues -- -0.12480 -0.00258 -0.00252 0.03388 0.10242 Alpha virt. eigenvalues -- 0.13883 0.13893 0.19351 0.28864 0.51138 Alpha virt. eigenvalues -- 0.51140 0.53149 0.61591 0.61594 0.63279 Alpha virt. eigenvalues -- 0.63546 0.63547 0.68411 0.68413 0.73881 Alpha virt. eigenvalues -- 0.73884 0.74158 0.75339 0.83038 0.83045 Alpha virt. eigenvalues -- 0.88824 1.00522 1.11250 1.33615 1.33617 Alpha virt. eigenvalues -- 1.43820 1.47548 1.47555 1.94243 1.94243 Alpha virt. eigenvalues -- 1.96987 2.43362 2.43362 2.55458 3.38177 Alpha virt. eigenvalues -- 3.69747 3.69748 4.49178 6.82943 7.57151 Alpha virt. eigenvalues -- 7.57181 10.10517 13.66739 13.66746 13.93362 Alpha virt. eigenvalues -- 35.46602 162.95255 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 13.099503 0.222511 0.222545 0.222473 0.666066 -0.049571 2 Cl 0.222511 7.009725 -0.043059 -0.043121 -0.043180 -0.000823 3 Cl 0.222545 -0.043059 7.009632 -0.043022 -0.043211 -0.000824 4 Cl 0.222473 -0.043121 -0.043022 7.009743 -0.043177 -0.000823 5 N 0.666066 -0.043180 -0.043211 -0.043177 6.655413 0.369461 6 H -0.049571 -0.000823 -0.000824 -0.000823 0.369461 0.431494 Mulliken atomic charges: 1 1 P 0.616473 2 Cl -0.102053 3 Cl -0.102061 4 Cl -0.102073 5 N -0.561372 6 H 0.251086 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 P 0.616473 2 Cl -0.102053 3 Cl -0.102061 4 Cl -0.102073 5 N -0.310285 6 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 543.4099 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0014 Y= -0.0011 Z= 1.9394 Tot= 1.9394 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.0476 YY= -57.0462 ZZ= -48.8818 XY= 0.0000 XZ= 0.0035 YZ= -0.0028 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.7224 YY= -2.7210 ZZ= 5.4434 XY= 0.0000 XZ= 0.0035 YZ= -0.0028 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6123 YYY= -0.3234 ZZZ= 20.9595 XYY= 0.6059 XXY= 0.3268 XXZ= -3.0750 XZZ= 0.0115 YZZ= -0.0082 YYZ= -3.0735 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -437.7747 YYYY= -437.4922 ZZZZ= -183.1077 XXXY= 0.0052 XXXZ= -3.1630 YYYX= -0.0053 YYYZ= -1.6960 ZZZX= 0.0463 ZZZY= -0.0300 XXYY= -145.8737 XXZZ= -121.4409 YYZZ= -121.3961 XXYZ= 1.6957 YYXZ= 3.1593 ZZXY= -0.0001 N-N= 1.756995063804D+02 E-N=-1.381915962133D+03 KE= 4.128824140071D+02 1|1|UNPC-UNK|FOpt|RB3LYP|Gen|Cl3H1N1P1|PCUSER|11-Mar-2011|0||# opt b3l yp/gen geom=connectivity pseudo=cards gfinput||PCl3NH first optimisati on||0,1|P,-0.1998651443,0.3074929606,-0.3028000722|Cl,-1.1587976111,2. 1916516293,-0.3027340966|Cl,-1.1583831762,-0.6347709165,-1.9347525609| Cl,-1.1587666061,-0.6338807014,1.3293674695|N,1.2664496669,0.307533191 2,-0.3028222929|H,2.2608799208,0.3072907754,-0.3027832742||Version=IA3 2W-G03RevE.01|State=1-A|HF=-441.6019102|RMSD=1.062e-009|RMSF=2.037e-00 4|Thermal=0.|Dipole=0.7630321,-0.0003897,-0.0001155|PG=C01 [X(Cl3H1N1P 1)]||@ The arm of the moral universe is long, but it bends toward justice. -- Martin Luther King, Jr. Job cpu time: 0 days 0 hours 0 minutes 58.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Fri Mar 11 15:06:14 2011.