Entering Link 1 = C:\G03W\l1.exe PID= 388. 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=pcl3NHbentopt.chk ------------------------------------------------------ # opt b3lyp/gen geom=connectivity gfinput pseudo=cards ------------------------------------------------------ 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 bent optimisation ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 P 0.0003 -0.00016 0.48883 Cl -0.66314 1.76362 -0.46958 Cl 1.85906 -0.30778 -0.47049 Cl -1.19663 -1.45551 -0.46981 N 0.0009 -0.00034 1.95514 H 0.05577 -0.33617 2.88954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1141 estimate D2E/DX2 ! ! R2 R(1,3) 2.1142 estimate D2E/DX2 ! ! R3 R(1,4) 2.1142 estimate D2E/DX2 ! ! R4 R(1,5) 1.4663 estimate D2E/DX2 ! ! R5 R(5,6) 0.9944 estimate D2E/DX2 ! ! A1 A(2,1,3) 101.0452 estimate D2E/DX2 ! ! A2 A(2,1,4) 101.016 estimate D2E/DX2 ! ! A3 A(2,1,5) 116.972 estimate D2E/DX2 ! ! A4 A(3,1,4) 101.0601 estimate D2E/DX2 ! ! A5 A(3,1,5) 116.9601 estimate D2E/DX2 ! ! A6 A(4,1,5) 116.9741 estimate D2E/DX2 ! ! A7 A(1,5,6) 160.0 estimate D2E/DX2 ! ! D1 D(2,1,5,6) 168.6144 estimate D2E/DX2 ! ! D2 D(3,1,5,6) -71.3835 estimate D2E/DX2 ! ! D3 D(4,1,5,6) 48.6417 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 25 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input 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 0.055766 -0.336170 2.889536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 Cl 2.114145 0.000000 3 Cl 2.114211 3.263764 0.000000 4 Cl 2.114154 3.263034 3.264120 0.000000 5 N 1.466314 3.071111 3.070984 3.071153 0.000000 6 H 2.424745 4.026110 3.813455 3.755877 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 0.007384 -0.000912 0.489599 2 17 0 -1.897813 -0.073498 -0.423945 3 17 0 0.859968 1.670980 -0.483934 4 17 0 0.990173 -1.590509 -0.498812 5 7 0 0.042678 -0.005995 1.955480 6 1 0 0.400925 -0.062889 2.881392 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8135040 1.8131892 1.3563872 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 0.013954 -0.001724 0.925209 No pseudopotential on this center. 2 17 7 -3.586347 -0.138891 -0.801140 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 1.625103 3.157694 -0.914502 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 1.871155 -3.005626 -0.942618 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 0.080650 -0.011329 3.695321 No pseudopotential on this center. 6 1 0.757638 -0.118843 5.445042 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 175.7788024139 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= 1602. 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) = -441.602344532 A.U. after 14 cycles Convg = 0.5667D-08 -V/T = 2.0695 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 -- -77.24200 -14.32787 -6.72612 -4.88827 -4.88794 Alpha occ. eigenvalues -- -4.88572 -0.95141 -0.86921 -0.85335 -0.85010 Alpha occ. eigenvalues -- -0.64745 -0.54161 -0.47927 -0.47782 -0.38326 Alpha occ. eigenvalues -- -0.37844 -0.37710 -0.35781 -0.35611 -0.34122 Alpha occ. eigenvalues -- -0.31948 -0.31649 Alpha virt. eigenvalues -- -0.12483 -0.00999 -0.00291 0.03608 0.10189 Alpha virt. eigenvalues -- 0.13861 0.13991 0.20132 0.29473 0.49122 Alpha virt. eigenvalues -- 0.51096 0.53798 0.59472 0.61574 0.61886 Alpha virt. eigenvalues -- 0.63436 0.63630 0.68330 0.68351 0.73471 Alpha virt. eigenvalues -- 0.73905 0.75266 0.76151 0.81913 0.83023 Alpha virt. eigenvalues -- 0.87960 0.97563 1.10899 1.33401 1.36567 Alpha virt. eigenvalues -- 1.43332 1.46253 1.52741 1.93182 1.97023 Alpha virt. eigenvalues -- 1.97864 2.42080 2.43079 2.58503 3.27050 Alpha virt. eigenvalues -- 3.69845 3.75064 4.50863 6.72986 7.56989 Alpha virt. eigenvalues -- 7.60476 9.94092 13.66720 13.68419 13.93480 Alpha virt. eigenvalues -- 35.45235 162.89033 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 13.128154 0.234749 0.219156 0.215748 0.651333 -0.047170 2 Cl 0.234749 6.982951 -0.044063 -0.043226 -0.043537 -0.000808 3 Cl 0.219156 -0.044063 7.015173 -0.042202 -0.044264 -0.001010 4 Cl 0.215748 -0.043226 -0.042202 7.020808 -0.043603 -0.000992 5 N 0.651333 -0.043537 -0.044264 -0.043603 6.666415 0.377471 6 H -0.047170 -0.000808 -0.001010 -0.000992 0.377471 0.411332 Mulliken atomic charges: 1 1 P 0.598030 2 Cl -0.086066 3 Cl -0.102791 4 Cl -0.106533 5 N -0.563815 6 H 0.261175 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 P 0.598030 2 Cl -0.086066 3 Cl -0.102791 4 Cl -0.106533 5 N -0.302640 6 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 543.0103 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4542 Y= -0.0797 Z= 1.7783 Tot= 1.8371 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.4120 YY= -57.2676 ZZ= -49.7856 XY= 0.0081 XZ= 2.3175 YZ= -0.3574 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.9236 YY= -2.7792 ZZ= 4.7028 XY= 0.0081 XZ= 2.3175 YZ= -0.3574 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0040 YYY= -0.0162 ZZZ= 17.0312 XYY= -0.8949 XXY= 0.0758 XXZ= -2.3311 XZZ= 6.4677 YZZ= -1.0302 YYZ= -2.8785 XYZ= -0.2192 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.0369 YYYY= -439.2100 ZZZZ= -197.4308 XXXY= 0.2486 XXXZ= 5.6298 YYYX= 0.2209 YYYZ= -0.6538 ZZZX= 20.8406 ZZZY= -3.2732 XXYY= -146.1904 XXZZ= -118.2750 YYZZ= -121.4042 XXYZ= 0.2900 YYXZ= -3.0173 ZZXY= -0.4324 N-N= 1.757788024139D+02 E-N=-1.382087027389D+03 KE= 4.129115622399D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 561 NPrTT= 1822 LenC2= 562 LenP2D= 1602. 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 0.000540469 -0.004384689 -0.010862700 2 17 0.001152464 -0.002185986 0.004466354 3 17 0.001011615 0.000595299 -0.001236668 4 17 -0.001270524 -0.000859200 -0.002081203 5 7 -0.001726885 0.008557081 0.008490253 6 1 0.000292861 -0.001722504 0.001223965 ------------------------------------------------------------------- Cartesian Forces: Max 0.010862700 RMS 0.004255734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009894702 RMS 0.004385254 Search for a local minimum. Step number 1 out of a maximum of 25 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 0.24227 R2 0.00000 0.24222 R3 0.00000 0.00000 0.24226 R4 0.00000 0.00000 0.00000 0.89009 R5 0.00000 0.00000 0.00000 0.00000 0.48681 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 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 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 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 A6 A7 D1 D2 D3 A6 0.25000 A7 0.00000 0.16000 D1 0.00000 0.00000 0.05181 D2 0.00000 0.00000 0.00000 0.05181 D3 0.00000 0.00000 0.00000 0.00000 0.05181 Eigenvalues --- 0.05181 0.15409 0.15412 0.16000 0.24222 Eigenvalues --- 0.24226 0.24227 0.25000 0.25000 0.25000 Eigenvalues --- 0.48681 0.890091000.000001000.000001000.00000 RFO step: Lambda=-1.00436077D-03. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02984864 RMS(Int)= 0.00039870 Iteration 2 RMS(Cart)= 0.00040090 RMS(Int)= 0.00020987 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00020987 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.99515 -0.00421 0.00000 -0.01731 -0.01731 3.97784 R2 3.99528 0.00136 0.00000 0.00561 0.00561 4.00089 R3 3.99517 0.00226 0.00000 0.00927 0.00927 4.00444 R4 2.77093 0.00971 0.00000 0.01090 0.01090 2.78183 R5 1.87920 0.00174 0.00000 0.00358 0.00358 1.88278 A1 1.76357 0.00103 0.00000 -0.00160 -0.00170 1.76187 A2 1.76306 0.00142 0.00000 0.00306 0.00318 1.76624 A3 2.04155 -0.00989 0.00000 -0.04452 -0.04451 1.99704 A4 1.76383 -0.00051 0.00000 0.00621 0.00575 1.76958 A5 2.04134 0.00307 0.00000 0.01383 0.01347 2.05481 A6 2.04158 0.00526 0.00000 0.02447 0.02424 2.06582 A7 2.79253 -0.00227 0.00000 -0.01409 -0.01409 2.77844 D1 2.94288 0.00083 0.00000 0.00539 0.00523 2.94810 D2 -1.24588 -0.00372 0.00000 -0.02393 -0.02417 -1.27004 D3 0.84896 0.00289 0.00000 0.01870 0.01910 0.86806 Item Value Threshold Converged? Maximum Force 0.009895 0.000450 NO RMS Force 0.004385 0.000300 NO Maximum Displacement 0.067941 0.001800 NO RMS Displacement 0.029917 0.001200 NO Predicted change in Energy=-5.068909D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.004174 -0.021835 0.484119 2 17 0 -0.657038 1.753414 -0.433623 3 17 0 1.864391 -0.307135 -0.485750 4 17 0 -1.202535 -1.464173 -0.492574 5 7 0 -0.002591 0.014738 1.955732 6 1 0 0.049850 -0.311352 2.895718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 Cl 2.104985 0.000000 3 Cl 2.117179 3.256713 0.000000 4 Cl 2.119060 3.264033 3.277929 0.000000 5 N 1.472083 3.026601 3.090317 3.101814 0.000000 6 H 2.429345 3.980887 3.837565 3.791832 0.996322 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 -0.001164 0.002768 0.486327 2 17 0 0.367613 1.835343 -0.481472 3 17 0 1.423376 -1.245416 -0.459807 4 17 0 -1.792661 -0.611457 -0.464294 5 7 0 0.020969 0.075590 1.956441 6 1 0 -0.100905 -0.204626 2.904747 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8205404 1.8027692 1.3541860 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 175.5978848205 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= 1602. 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) = -441.603008646 A.U. after 15 cycles Convg = 0.6089D-08 -V/T = 2.0695 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 561 NPrTT= 1822 LenC2= 562 LenP2D= 1602. 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 0.000166583 -0.001673773 -0.003976957 2 17 0.000294795 -0.000887835 0.001660089 3 17 0.000188993 -0.000499231 -0.000466146 4 17 0.000127280 -0.000488917 -0.000693674 5 7 -0.001397651 0.006229551 0.004167611 6 1 0.000619999 -0.002679794 -0.000690922 ------------------------------------------------------------------- Cartesian Forces: Max 0.006229551 RMS 0.002232188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005316862 RMS 0.002019735 Search for a local minimum. Step number 2 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 1.31D+00 RLast= 6.72D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.23511 R2 0.00208 0.24163 R3 0.00280 -0.00076 0.24141 R4 0.01646 -0.00478 -0.00642 0.85223 R5 0.00143 -0.00033 -0.00019 -0.00326 0.48708 A1 -0.00129 0.00041 0.00064 0.00299 0.00046 A2 0.00129 -0.00037 -0.00049 -0.00297 -0.00024 A3 -0.01981 0.00581 0.00796 0.04557 0.00426 A4 0.00247 -0.00072 -0.00097 -0.00568 -0.00050 A5 0.00573 -0.00167 -0.00224 -0.01319 -0.00114 A6 0.01100 -0.00324 -0.00447 -0.02532 -0.00244 A7 -0.02164 0.00728 0.01277 0.05018 0.01075 D1 -0.00183 0.00066 0.00127 0.00426 0.00119 D2 0.00887 -0.00319 -0.00613 -0.02065 -0.00575 D3 -0.00657 0.00237 0.00457 0.01532 0.00430 A1 A2 A3 A4 A5 A1 0.24984 A2 0.00024 0.24977 A3 -0.00347 0.00359 0.19534 A4 0.00044 -0.00045 0.00683 0.24915 A5 0.00104 -0.00104 0.01587 -0.00198 0.24541 A6 0.00190 -0.00200 0.03033 -0.00379 -0.00882 A7 -0.00154 0.00418 -0.05647 0.00740 0.01739 D1 -0.00002 0.00037 -0.00462 0.00062 0.00147 D2 0.00013 -0.00177 0.02243 -0.00302 -0.00714 D3 -0.00009 0.00131 -0.01661 0.00224 0.00529 A6 A7 D1 D2 D3 A6 0.23318 A7 0.03050 0.16887 D1 0.00246 0.00404 0.05258 D2 -0.01193 -0.01914 -0.00365 0.06925 D3 0.00883 0.01463 0.00276 -0.01320 0.06180 Eigenvalues --- 0.05181 0.09150 0.15737 0.18385 0.24114 Eigenvalues --- 0.24223 0.24375 0.24912 0.25000 0.25129 Eigenvalues --- 0.48752 0.858581000.000001000.000001000.00000 RFO step: Lambda=-3.84139924D-04. Quartic linear search produced a step of 0.56850. Iteration 1 RMS(Cart)= 0.02220853 RMS(Int)= 0.00043230 Iteration 2 RMS(Cart)= 0.00045927 RMS(Int)= 0.00021478 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00021478 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.97784 -0.00156 -0.00984 -0.00726 -0.01710 3.96075 R2 4.00089 0.00045 0.00319 0.00197 0.00515 4.00604 R3 4.00444 0.00058 0.00527 0.00222 0.00749 4.01193 R4 2.78183 0.00357 0.00620 0.00421 0.01041 2.79225 R5 1.88278 0.00026 0.00203 0.00019 0.00222 1.88499 A1 1.76187 0.00115 -0.00097 0.00679 0.00577 1.76764 A2 1.76624 0.00090 0.00181 0.00494 0.00694 1.77318 A3 1.99704 -0.00308 -0.02530 -0.01243 -0.03765 1.95939 A4 1.76958 -0.00142 0.00327 -0.00875 -0.00594 1.76365 A5 2.05481 0.00094 0.00766 0.00368 0.01100 2.06580 A6 2.06582 0.00160 0.01378 0.00643 0.02002 2.08584 A7 2.77844 -0.00532 -0.00801 -0.04984 -0.05785 2.72059 D1 2.94810 0.00008 0.00297 0.00100 0.00379 2.95190 D2 -1.27004 -0.00016 -0.01374 0.00287 -0.01113 -1.28117 D3 0.86806 0.00019 0.01086 -0.00038 0.01091 0.87897 Item Value Threshold Converged? Maximum Force 0.005317 0.000450 NO RMS Force 0.002020 0.000300 NO Maximum Displacement 0.056650 0.001800 NO RMS Displacement 0.022321 0.001200 NO Predicted change in Energy=-2.633716D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.005364 -0.029361 0.482556 2 17 0 -0.655345 1.749126 -0.408176 3 17 0 1.865159 -0.315989 -0.493667 4 17 0 -1.198603 -1.473416 -0.503542 5 7 0 -0.008712 0.044716 1.958224 6 1 0 0.048387 -0.311420 2.888227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 Cl 2.095938 0.000000 3 Cl 2.119907 3.259594 0.000000 4 Cl 2.123022 3.269404 3.275114 0.000000 5 N 1.477593 2.987139 3.106971 3.127436 0.000000 6 H 2.422532 3.950616 3.838996 3.795961 0.997496 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 0.006569 0.017407 0.483186 2 17 0 0.774592 1.681899 -0.532966 3 17 0 1.081986 -1.561702 -0.435454 4 17 0 -1.896759 -0.200293 -0.431784 5 7 0 0.095936 0.166981 1.950470 6 1 0 -0.087011 -0.068340 2.902390 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8179399 1.8059113 1.3517248 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 175.4853195642 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= 1602. 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) = -441.603485251 A.U. after 14 cycles Convg = 0.4869D-08 -V/T = 2.0695 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 561 NPrTT= 1822 LenC2= 562 LenP2D= 1602. 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 0.000237541 -0.000941647 -0.000532844 2 17 -0.000073717 0.000016677 -0.000473527 3 17 -0.000107968 -0.000577088 0.000021646 4 17 0.000456201 -0.000138378 0.000256322 5 7 -0.001532740 0.005445143 0.002275861 6 1 0.001020683 -0.003804706 -0.001547457 ------------------------------------------------------------------- Cartesian Forces: Max 0.005445143 RMS 0.001782410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007990967 RMS 0.002189285 Search for a local minimum. Step number 3 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 1.81D+00 RLast= 7.84D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.24956 R2 -0.00176 0.24265 R3 -0.00518 0.00138 0.24576 R4 -0.00351 0.00041 0.00501 0.87709 R5 -0.00179 0.00052 0.00160 0.00110 0.48779 A1 -0.00376 0.00097 0.00234 0.00419 0.00095 A2 -0.00268 0.00063 0.00189 0.00128 0.00061 A3 0.02501 -0.00630 -0.01616 -0.02073 -0.00587 A4 -0.00088 0.00036 0.00024 0.00325 0.00038 A5 -0.00581 0.00144 0.00400 0.00369 0.00146 A6 -0.01278 0.00320 0.00830 0.01004 0.00294 A7 -0.07421 0.02217 0.03877 0.14345 0.02314 D1 -0.00301 0.00095 0.00200 0.00540 0.00144 D2 0.02274 -0.00689 -0.01378 -0.03994 -0.00884 D3 -0.01677 0.00508 0.01022 0.02927 0.00656 A1 A2 A3 A4 A5 A1 0.24846 A2 -0.00009 0.25029 A3 -0.01465 -0.01072 0.32753 A4 0.00450 0.00244 0.00322 0.24319 A5 0.00375 0.00256 -0.01852 -0.00073 0.25433 A6 0.00797 0.00567 -0.03957 -0.00215 0.00938 A7 0.02410 0.02801 -0.18712 -0.01258 0.05259 D1 -0.00022 0.00046 -0.00909 0.00168 0.00259 D2 -0.00234 -0.00564 0.06528 -0.00605 -0.01819 D3 0.00155 0.00406 -0.04847 0.00482 0.01349 A6 A7 D1 D2 D3 A6 0.27013 A7 0.09857 0.20631 D1 0.00486 0.01210 0.05258 D2 -0.03466 -0.06876 -0.00481 0.08255 D3 0.02574 0.05280 0.00357 -0.02299 0.06899 Eigenvalues --- 0.01993 0.05191 0.15932 0.17751 0.24222 Eigenvalues --- 0.24231 0.24385 0.24992 0.25003 0.48125 Eigenvalues --- 0.54435 0.925721000.000001000.000001000.00000 RFO step: Lambda=-4.46222598D-04. Quartic linear search produced a step of 0.86231. Iteration 1 RMS(Cart)= 0.03936638 RMS(Int)= 0.00229891 Iteration 2 RMS(Cart)= 0.00253047 RMS(Int)= 0.00028602 Iteration 3 RMS(Cart)= 0.00000160 RMS(Int)= 0.00028602 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028602 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96075 0.00024 -0.01474 -0.01255 -0.02729 3.93346 R2 4.00604 -0.00003 0.00444 0.00436 0.00881 4.01485 R3 4.01193 -0.00028 0.00646 0.00562 0.01208 4.02401 R4 2.79225 0.00081 0.00898 0.01099 0.01997 2.81222 R5 1.88499 -0.00002 0.00191 0.00286 0.00477 1.88976 A1 1.76764 0.00021 0.00498 0.00366 0.00868 1.77632 A2 1.77318 0.00006 0.00598 0.00538 0.01172 1.78490 A3 1.95939 0.00170 -0.03247 -0.02212 -0.05434 1.90505 A4 1.76365 -0.00075 -0.00512 -0.00620 -0.01187 1.75178 A5 2.06580 -0.00028 0.00948 0.00746 0.01657 2.08238 A6 2.08584 -0.00089 0.01726 0.01176 0.02883 2.11467 A7 2.72059 -0.00799 -0.04989 -0.08761 -0.13750 2.58309 D1 2.95190 -0.00010 0.00327 0.00422 0.00726 2.95915 D2 -1.28117 0.00138 -0.00960 -0.00345 -0.01342 -1.29459 D3 0.87897 -0.00098 0.00941 0.00686 0.01687 0.89583 Item Value Threshold Converged? Maximum Force 0.007991 0.000450 NO RMS Force 0.002189 0.000300 NO Maximum Displacement 0.116182 0.001800 NO RMS Displacement 0.040101 0.001200 NO Predicted change in Energy=-6.629677D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.005306 -0.032362 0.484299 2 17 0 -0.652177 1.743566 -0.379657 3 17 0 1.864910 -0.330437 -0.498968 4 17 0 -1.190637 -1.488170 -0.508042 5 7 0 -0.021505 0.106196 1.965754 6 1 0 0.050352 -0.335138 2.860236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 Cl 2.081496 0.000000 3 Cl 2.124568 3.263656 0.000000 4 Cl 2.129412 3.278801 3.267537 0.000000 5 N 1.488162 2.929108 3.134337 3.166786 0.000000 6 H 2.395575 3.912987 3.817970 3.770256 1.000019 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 -0.037454 -0.019924 0.478417 2 17 0 -1.644735 -0.786630 -0.599283 3 17 0 0.196363 1.900709 -0.399242 4 17 0 1.617351 -1.041650 -0.388815 5 7 0 -0.330717 -0.125152 1.933597 6 1 0 0.004192 -0.056353 2.873353 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8229031 1.8043899 1.3471728 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 175.2964542989 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= 1602. 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) = -441.604370398 A.U. after 16 cycles Convg = 0.5034D-08 -V/T = 2.0695 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 561 NPrTT= 1822 LenC2= 562 LenP2D= 1602. 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 0.000460586 -0.000284073 0.001471939 2 17 -0.000654858 0.001417136 -0.003342707 3 17 -0.000331140 -0.000563966 0.000693264 4 17 0.000695089 0.000428050 0.001499429 5 7 -0.001824246 0.003990832 0.002314346 6 1 0.001654569 -0.004987978 -0.002636270 ------------------------------------------------------------------- Cartesian Forces: Max 0.004987978 RMS 0.002095915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011053354 RMS 0.003954741 Search for a local minimum. Step number 4 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 Trust test= 1.34D+00 RLast= 1.59D-01 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.29484 R2 -0.01075 0.24436 R3 -0.02472 0.00518 0.25407 R4 -0.02217 0.00294 0.01183 0.86320 R5 -0.00157 0.00023 0.00121 -0.00322 0.48692 A1 -0.02709 0.00583 0.01279 0.01698 0.00164 A2 -0.02566 0.00531 0.01205 0.01216 0.00093 A3 0.13597 -0.02810 -0.06353 -0.06459 -0.00451 A4 0.02045 -0.00423 -0.00967 -0.00963 -0.00078 A5 -0.03475 0.00712 0.01634 0.01504 0.00109 A6 -0.06979 0.01437 0.03259 0.03224 0.00214 A7 -0.13575 0.03390 0.06363 0.16957 0.02105 D1 -0.00569 0.00146 0.00310 0.00625 0.00136 D2 0.06067 -0.01437 -0.02998 -0.05545 -0.00852 D3 -0.04333 0.01027 0.02152 0.03924 0.00617 A1 A2 A3 A4 A5 A1 0.25938 A2 0.01104 0.26147 A3 -0.07344 -0.06817 0.59694 A4 -0.00441 -0.00698 0.05880 0.24909 A5 0.01912 0.01757 -0.08861 -0.01533 0.27258 A6 0.03833 0.03529 -0.17774 -0.03100 0.04532 A7 0.06125 0.06337 -0.32837 -0.05355 0.08884 D1 0.00130 0.00194 -0.01526 0.00006 0.00420 D2 -0.02239 -0.02532 0.15694 0.01310 -0.04209 D3 0.01571 0.01788 -0.11260 -0.00872 0.03021 A6 A7 D1 D2 D3 A6 0.34097 A7 0.17031 0.25033 D1 0.00800 0.01430 0.05273 D2 -0.08166 -0.11513 -0.00697 0.11395 D3 0.05861 0.08541 0.00508 -0.04498 0.08435 Eigenvalues --- 0.00663 0.05203 0.16092 0.17390 0.24221 Eigenvalues --- 0.24242 0.24381 0.24986 0.25004 0.48696 Eigenvalues --- 0.79574 1.204921000.000001000.000001000.00000 RFO step: Lambda=-5.45871951D-04. Quartic linear search produced a step of 0.73394. Iteration 1 RMS(Cart)= 0.05789683 RMS(Int)= 0.01130086 Iteration 2 RMS(Cart)= 0.01676503 RMS(Int)= 0.00058179 Iteration 3 RMS(Cart)= 0.00027087 RMS(Int)= 0.00049086 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00049086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.93346 0.00281 -0.02003 -0.01775 -0.03778 3.89567 R2 4.01485 -0.00053 0.00646 0.00697 0.01343 4.02828 R3 4.02401 -0.00138 0.00886 0.00822 0.01708 4.04109 R4 2.81222 -0.00042 0.01466 0.01970 0.03435 2.84657 R5 1.88976 -0.00003 0.00350 0.00495 0.00845 1.89821 A1 1.77632 -0.00108 0.00637 0.00630 0.01283 1.78916 A2 1.78490 -0.00127 0.00860 0.00799 0.01727 1.80217 A3 1.90505 0.00786 -0.03988 -0.03163 -0.07098 1.83407 A4 1.75178 0.00053 -0.00871 -0.00995 -0.01956 1.73221 A5 2.08238 -0.00187 0.01216 0.01025 0.02181 2.10419 A6 2.11467 -0.00404 0.02116 0.01690 0.03773 2.15239 A7 2.58309 -0.01105 -0.10092 -0.13541 -0.23632 2.34676 D1 2.95915 -0.00019 0.00532 0.00715 0.01211 2.97126 D2 -1.29459 0.00341 -0.00985 -0.00292 -0.01341 -1.30800 D3 0.89583 -0.00240 0.01238 0.01163 0.02502 0.92086 Item Value Threshold Converged? Maximum Force 0.011053 0.000450 NO RMS Force 0.003955 0.000300 NO Maximum Displacement 0.183402 0.001800 NO RMS Displacement 0.069508 0.001200 NO Predicted change in Energy=-1.230743D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.003066 -0.029313 0.494109 2 17 0 -0.648072 1.737302 -0.345462 3 17 0 1.863246 -0.352807 -0.495398 4 17 0 -1.177270 -1.509306 -0.500576 5 7 0 -0.042888 0.203249 1.981680 6 1 0 0.058167 -0.385469 2.789270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 Cl 2.061502 0.000000 3 Cl 2.131676 3.270743 0.000000 4 Cl 2.138451 3.293110 3.253038 0.000000 5 N 1.506341 2.852219 3.174659 3.221996 0.000000 6 H 2.323283 3.851165 3.748122 3.689499 1.004491 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 -0.070383 -0.018754 0.471466 2 17 0 -1.746933 -0.383723 -0.671236 3 17 0 0.662643 1.805045 -0.353439 4 17 0 1.377748 -1.368380 -0.337483 5 7 0 -0.548631 -0.076196 1.898716 6 1 0 -0.092623 -0.085346 2.793688 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8450582 1.7916317 1.3387786 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 175.0257026390 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= 1600. 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) = -441.605330374 A.U. after 14 cycles Convg = 0.6690D-08 -V/T = 2.0695 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 561 NPrTT= 1822 LenC2= 562 LenP2D= 1600. 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 0.000725349 0.001829901 -0.000685999 2 17 -0.001620205 0.003985500 -0.007889106 3 17 -0.000681257 -0.000461864 0.001688518 4 17 0.000948976 0.001385371 0.003484091 5 7 -0.001658566 -0.002306401 0.005092715 6 1 0.002285704 -0.004432508 -0.001690219 ------------------------------------------------------------------- Cartesian Forces: Max 0.007889106 RMS 0.003030532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017118797 RMS 0.006532369 Search for a local minimum. Step number 5 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 Trust test= 7.80D-01 RLast= 2.60D-01 DXMaxT set to 6.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.27945 R2 -0.00599 0.24304 R3 -0.01582 0.00263 0.24918 R4 0.02994 -0.00859 -0.01214 0.82637 R5 0.01052 -0.00224 -0.00411 -0.00573 0.48793 A1 -0.02261 0.00418 0.00988 -0.00559 -0.00385 A2 -0.01865 0.00312 0.00799 -0.01205 -0.00462 A3 0.08880 -0.01446 -0.03742 0.06540 0.02467 A4 0.01876 -0.00328 -0.00820 0.00840 0.00371 A5 -0.02073 0.00324 0.00880 -0.01842 -0.00620 A6 -0.04581 0.00739 0.01925 -0.03527 -0.01309 A7 -0.06909 0.01821 0.03127 0.09782 0.00974 D1 -0.00248 0.00072 0.00157 0.00308 0.00089 D2 0.04472 -0.00972 -0.02111 -0.00987 0.00179 D3 -0.03113 0.00679 0.01484 0.00646 -0.00111 A1 A2 A3 A4 A5 A1 0.25847 A2 0.00901 0.25824 A3 -0.05846 -0.04692 0.45774 A4 -0.00447 -0.00610 0.05190 0.24952 A5 0.01442 0.01128 -0.04820 -0.01292 0.26103 A6 0.03078 0.02449 -0.10663 -0.02761 0.02462 A7 0.03542 0.03417 -0.15271 -0.03704 0.04164 D1 -0.00001 0.00050 -0.00681 0.00095 0.00195 D2 -0.01730 -0.01807 0.10946 0.01076 -0.02826 D3 0.01168 0.01230 -0.07678 -0.00668 0.01987 A6 A7 D1 D2 D3 A6 0.30466 A7 0.07924 0.11444 D1 0.00363 0.00771 0.05243 D2 -0.05744 -0.05335 -0.00405 0.09789 D3 0.04033 0.04078 0.00298 -0.03284 0.07521 Eigenvalues --- 0.02116 0.05253 0.16091 0.17338 0.24220 Eigenvalues --- 0.24247 0.24381 0.24975 0.25006 0.48603 Eigenvalues --- 0.72208 0.856971000.000001000.000001000.00000 RFO step: Lambda=-9.64860248D-04. Quartic linear search produced a step of -0.02605. Iteration 1 RMS(Cart)= 0.02906897 RMS(Int)= 0.00109061 Iteration 2 RMS(Cart)= 0.00098138 RMS(Int)= 0.00001017 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00001016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.89567 0.00714 0.00098 0.00062 0.00160 3.89727 R2 4.02828 -0.00131 -0.00035 0.00177 0.00142 4.02970 R3 4.04109 -0.00310 -0.00044 0.00009 -0.00036 4.04073 R4 2.84657 0.00230 -0.00089 0.01104 0.01014 2.85671 R5 1.89821 0.00147 -0.00022 0.00406 0.00384 1.90205 A1 1.78916 -0.00327 -0.00033 0.00168 0.00133 1.79048 A2 1.80217 -0.00338 -0.00045 0.00197 0.00152 1.80368 A3 1.83407 0.01712 0.00185 0.00753 0.00937 1.84344 A4 1.73221 0.00271 0.00051 -0.00552 -0.00503 1.72718 A5 2.10419 -0.00390 -0.00057 -0.00022 -0.00081 2.10338 A6 2.15239 -0.00893 -0.00098 -0.00386 -0.00486 2.14753 A7 2.34676 -0.00918 0.00616 -0.07451 -0.06836 2.27841 D1 2.97126 -0.00003 -0.00032 0.00769 0.00737 2.97863 D2 -1.30800 0.00678 0.00035 0.01557 0.01593 -1.29207 D3 0.92086 -0.00476 -0.00065 0.00087 0.00022 0.92107 Item Value Threshold Converged? Maximum Force 0.017119 0.000450 NO RMS Force 0.006532 0.000300 NO Maximum Displacement 0.062582 0.001800 NO RMS Displacement 0.029189 0.001200 NO Predicted change in Energy=-4.769967D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.000463 -0.015505 0.499681 2 17 0 -0.649165 1.741868 -0.362938 3 17 0 1.861160 -0.356022 -0.482992 4 17 0 -1.173487 -1.509561 -0.482138 5 7 0 -0.048668 0.221462 1.991923 6 1 0 0.066873 -0.418586 2.760088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 Cl 2.062349 0.000000 3 Cl 2.132426 3.273726 0.000000 4 Cl 2.138261 3.295590 3.246496 0.000000 5 N 1.511708 2.866636 3.179014 3.222209 0.000000 6 H 2.297052 3.864396 3.706878 3.638784 1.006523 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 -0.072091 -0.017204 0.472017 2 17 0 -1.767875 -0.324108 -0.660860 3 17 0 0.722532 1.779102 -0.358104 4 17 0 1.327688 -1.410476 -0.347477 5 7 0 -0.531073 -0.060051 1.911725 6 1 0 -0.000982 -0.078383 2.767152 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8466251 1.7858866 1.3394910 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 174.8755609815 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= 1600. 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) = -441.606161320 A.U. after 12 cycles Convg = 0.7217D-08 -V/T = 2.0695 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 561 NPrTT= 1822 LenC2= 562 LenP2D= 1600. 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 0.000798184 0.001589773 -0.000895976 2 17 -0.001161514 0.003035213 -0.006343672 3 17 -0.000586871 -0.000103627 0.001626406 4 17 0.000634834 0.001486740 0.003342518 5 7 -0.001729919 -0.002879497 0.003479077 6 1 0.002045286 -0.003128602 -0.001208353 ------------------------------------------------------------------- Cartesian Forces: Max 0.006343672 RMS 0.002476297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013878991 RMS 0.005308188 Search for a local minimum. Step number 6 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 6 Trust test= 1.74D+00 RLast= 7.24D-02 DXMaxT set to 6.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.23675 R2 0.00267 0.24158 R3 0.00460 -0.00093 0.24058 R4 0.01812 -0.00478 -0.00425 0.83942 R5 0.00121 -0.00033 0.00020 -0.00505 0.48691 A1 -0.00346 0.00039 0.00097 -0.00095 -0.00004 A2 -0.00209 -0.00049 -0.00043 -0.00840 -0.00095 A3 -0.01788 0.00663 0.01258 0.03332 0.00140 A4 0.00205 -0.00099 -0.00257 0.00185 0.00107 A5 0.00623 -0.00170 -0.00305 -0.00857 -0.00036 A6 0.01299 -0.00323 -0.00620 -0.01468 -0.00084 A7 -0.01644 0.00608 0.00270 0.11069 0.02297 D1 -0.00104 0.00041 0.00079 0.00419 0.00145 D2 0.00654 -0.00198 -0.00278 -0.02128 -0.00684 D3 -0.00811 0.00167 0.00283 0.01268 0.00452 A1 A2 A3 A4 A5 A1 0.25011 A2 0.00151 0.25205 A3 -0.01084 -0.00516 0.19198 A4 0.00217 0.00135 0.01222 0.24846 A5 0.00255 0.00039 0.01829 -0.00451 0.24492 A6 0.00512 0.00057 0.03804 -0.01032 -0.01016 A7 0.01072 0.01537 -0.01770 -0.00888 0.00544 D1 -0.00078 -0.00002 -0.00315 0.00188 0.00096 D2 0.00001 -0.00326 0.01397 -0.00467 -0.00408 D3 0.00092 0.00378 -0.01846 0.00483 0.00444 A6 A7 D1 D2 D3 A6 0.22985 A7 -0.00151 0.05458 D1 0.00136 0.00648 0.05244 D2 -0.00457 -0.00654 -0.00285 0.06387 D3 0.00615 0.01615 0.00241 -0.01253 0.06396 Eigenvalues --- 0.02663 0.05370 0.14405 0.16569 0.20950 Eigenvalues --- 0.24222 0.24321 0.24492 0.25014 0.25924 Eigenvalues --- 0.48825 0.856641000.000001000.000001000.00000 RFO step: Lambda=-1.11989249D-03. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.06513166 RMS(Int)= 0.00165099 Iteration 2 RMS(Cart)= 0.00161914 RMS(Int)= 0.00059696 Iteration 3 RMS(Cart)= 0.00000098 RMS(Int)= 0.00059696 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.89727 0.00561 0.00320 0.02485 0.02805 3.92532 R2 4.02970 -0.00125 0.00283 -0.01000 -0.00717 4.02253 R3 4.04073 -0.00292 -0.00072 -0.01600 -0.01672 4.02401 R4 2.85671 0.00129 0.02028 -0.01845 0.00184 2.85855 R5 1.90205 0.00130 0.00768 -0.00342 0.00426 1.90631 A1 1.79048 -0.00271 0.00265 -0.00798 -0.00545 1.78503 A2 1.80368 -0.00251 0.00303 -0.00989 -0.00627 1.79742 A3 1.84344 0.01388 0.01874 0.05572 0.07475 1.91820 A4 1.72718 0.00321 -0.01006 0.01945 0.00815 1.73533 A5 2.10338 -0.00344 -0.00162 -0.01736 -0.01989 2.08349 A6 2.14753 -0.00815 -0.00972 -0.03734 -0.04759 2.09994 A7 2.27841 -0.00650 -0.13672 0.10602 -0.03070 2.24771 D1 2.97863 0.00007 0.01475 -0.00246 0.01177 2.99040 D2 -1.29207 0.00540 0.03185 0.02064 0.05179 -1.24029 D3 0.92107 -0.00339 0.00043 -0.01356 -0.01190 0.90917 Item Value Threshold Converged? Maximum Force 0.013879 0.000450 NO RMS Force 0.005308 0.000300 NO Maximum Displacement 0.143501 0.001800 NO RMS Displacement 0.065127 0.001200 NO Predicted change in Energy=-1.228923D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.007422 0.021981 0.504338 2 17 0 -0.653063 1.756403 -0.438876 3 17 0 1.860203 -0.343414 -0.449362 4 17 0 -1.177431 -1.493472 -0.427799 5 7 0 -0.050838 0.205266 2.005246 6 1 0 0.084800 -0.483108 2.730074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 Cl 2.077191 0.000000 3 Cl 2.128634 3.275034 0.000000 4 Cl 2.129413 3.291924 3.248126 0.000000 5 N 1.512680 2.956760 3.158833 3.174056 0.000000 6 H 2.284189 3.949949 3.644226 3.547707 1.008778 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 -0.049559 -0.015227 0.475690 2 17 0 -1.821449 -0.304461 -0.569045 3 17 0 0.705479 1.772044 -0.399903 4 17 0 1.269700 -1.426640 -0.419779 5 7 0 -0.316554 -0.057020 1.964035 6 1 0 0.345861 -0.068479 2.724763 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8325951 1.7864691 1.3452459 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 174.7476753372 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= 1599. 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) = -441.607253066 A.U. after 13 cycles Convg = 0.5932D-08 -V/T = 2.0695 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 561 NPrTT= 1822 LenC2= 562 LenP2D= 1599. 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 0.001042191 -0.002132682 0.000920594 2 17 0.000608588 -0.000913919 0.001014593 3 17 0.000064537 0.000553733 0.000096977 4 17 -0.000464029 0.000556257 0.000502853 5 7 -0.002388379 0.002894216 -0.000425215 6 1 0.001137092 -0.000957605 -0.002109802 ------------------------------------------------------------------- Cartesian Forces: Max 0.002894216 RMS 0.001306771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004413746 RMS 0.001553789 Search for a local minimum. Step number 7 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 Trust test= 8.88D-01 RLast= 1.16D-01 DXMaxT set to 6.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.24411 R2 0.00300 0.24172 R3 0.00515 -0.00089 0.24027 R4 0.03292 -0.00006 0.00214 0.93996 R5 0.00572 0.00091 0.00200 0.02045 0.49320 A1 -0.00322 0.00016 0.00023 0.00006 0.00030 A2 -0.00402 -0.00070 -0.00089 -0.01353 -0.00262 A3 -0.00558 0.00703 0.01372 0.05039 0.00713 A4 -0.00396 -0.00067 -0.00109 -0.01423 -0.00421 A5 0.00349 -0.00170 -0.00319 -0.00961 -0.00084 A6 0.01171 -0.00346 -0.00736 -0.00888 0.00080 A7 -0.01458 0.00546 0.00082 0.10481 0.02038 D1 -0.00211 0.00047 0.00096 0.00265 0.00087 D2 0.01225 -0.00156 -0.00199 -0.00808 -0.00284 D3 -0.01428 0.00105 0.00202 -0.00748 -0.00158 A1 A2 A3 A4 A5 A1 0.24979 A2 0.00143 0.25246 A3 -0.00958 -0.00781 0.21241 A4 0.00333 0.00301 0.00038 0.24846 A5 0.00222 0.00103 0.01339 -0.00162 0.24602 A6 0.00358 0.00040 0.03670 -0.00506 -0.00982 A7 0.00665 0.01147 -0.01039 -0.00432 0.00586 D1 -0.00085 0.00016 -0.00523 0.00248 0.00149 D2 0.00119 -0.00412 0.02283 -0.01099 -0.00624 D3 0.00017 0.00480 -0.02776 0.01023 0.00659 A6 A7 D1 D2 D3 A6 0.22732 A7 -0.00537 0.02912 D1 0.00202 0.00718 0.05263 D2 -0.00472 -0.00312 -0.00393 0.06843 D3 0.00671 0.01300 0.00334 -0.01753 0.06928 Eigenvalues --- 0.00984 0.05312 0.16128 0.17086 0.20279 Eigenvalues --- 0.24223 0.24399 0.24481 0.25014 0.27080 Eigenvalues --- 0.49294 0.957591000.000001000.000001000.00000 RFO step: Lambda=-1.71497303D-03. Quartic linear search produced a step of -0.02094. Iteration 1 RMS(Cart)= 0.06614959 RMS(Int)= 0.04377408 Iteration 2 RMS(Cart)= 0.06995099 RMS(Int)= 0.00568913 Iteration 3 RMS(Cart)= 0.00476506 RMS(Int)= 0.00006206 Iteration 4 RMS(Cart)= 0.00000372 RMS(Int)= 0.00006194 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006194 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.92532 -0.00141 -0.00059 -0.03140 -0.03198 3.89334 R2 4.02253 -0.00008 0.00015 0.00913 0.00928 4.03181 R3 4.02401 -0.00036 0.00035 0.00154 0.00189 4.02590 R4 2.85855 -0.00225 -0.00004 0.04205 0.04201 2.90056 R5 1.90631 -0.00070 -0.00009 0.01326 0.01317 1.91948 A1 1.78503 -0.00019 0.00011 0.00381 0.00398 1.78901 A2 1.79742 0.00043 0.00013 0.01520 0.01522 1.81264 A3 1.91820 -0.00155 -0.00157 -0.03427 -0.03587 1.88232 A4 1.73533 0.00158 -0.00017 0.00562 0.00537 1.74070 A5 2.08349 0.00044 0.00042 0.01484 0.01524 2.09873 A6 2.09994 -0.00053 0.00100 -0.00163 -0.00074 2.09921 A7 2.24771 -0.00441 0.00064 -0.36515 -0.36450 1.88321 D1 2.99040 0.00048 -0.00025 0.04833 0.04820 3.03861 D2 -1.24029 -0.00075 -0.00108 0.03563 0.03446 -1.20583 D3 0.90917 0.00163 0.00025 0.05854 0.05875 0.96793 Item Value Threshold Converged? Maximum Force 0.004414 0.000450 NO RMS Force 0.001554 0.000300 NO Maximum Displacement 0.390624 0.001800 NO RMS Displacement 0.133580 0.001200 NO Predicted change in Energy=-9.851523D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.014583 0.040795 0.534027 2 17 0 -0.641610 1.746972 -0.435763 3 17 0 1.867770 -0.350866 -0.390827 4 17 0 -1.180097 -1.507050 -0.351642 5 7 0 -0.094537 0.301834 2.044463 6 1 0 0.119307 -0.568029 2.523365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 Cl 2.060266 0.000000 3 Cl 2.133543 3.271074 0.000000 4 Cl 2.130412 3.299349 3.260030 0.000000 5 N 1.534911 2.922197 3.194887 3.192463 0.000000 6 H 2.084721 3.833362 3.405407 3.291790 1.015745 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 -0.055895 -0.029534 0.466397 2 17 0 -1.771269 -0.469939 -0.586329 3 17 0 0.528155 1.846099 -0.366002 4 17 0 1.420047 -1.289201 -0.413087 5 7 0 -0.379453 -0.144384 1.962415 6 1 0 0.486730 -0.024622 2.479254 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8391580 1.7934519 1.3381128 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 174.7781156152 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= 1599. 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) = -441.605006683 A.U. after 13 cycles Convg = 0.5763D-08 -V/T = 2.0694 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 561 NPrTT= 1822 LenC2= 562 LenP2D= 1599. 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 -0.001247877 0.007720901 -0.007758786 2 17 -0.000671107 0.001517716 -0.002715812 3 17 -0.001201035 -0.000859445 0.000820131 4 17 0.001107532 0.000642239 0.000893222 5 7 0.001262877 -0.009221058 -0.003770984 6 1 0.000749609 0.000199646 0.012532229 ------------------------------------------------------------------- Cartesian Forces: Max 0.012532229 RMS 0.004686210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021180332 RMS 0.006304834 Search for a local minimum. Step number 8 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 6 8 7 Trust test=-2.28D+00 RLast= 3.80D-01 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.24396 R2 0.00208 0.24175 R3 0.00355 -0.00112 0.23942 R4 0.03305 -0.00144 -0.00156 0.96528 R5 0.00780 0.00017 0.00091 0.03220 0.49929 A1 -0.00558 -0.00069 -0.00159 -0.01051 -0.00212 A2 -0.00537 -0.00083 -0.00125 -0.01987 -0.00489 A3 -0.00545 0.00562 0.01155 0.04904 0.00994 A4 0.00139 0.00186 0.00426 0.00797 -0.00086 A5 0.00387 -0.00122 -0.00245 -0.00648 -0.00077 A6 0.00944 -0.00396 -0.00889 -0.01548 -0.00090 A7 -0.00656 0.00222 -0.00281 0.12838 0.03764 D1 -0.00122 0.00091 0.00185 0.00735 0.00174 D2 0.01379 -0.00237 -0.00319 -0.00520 0.00015 D3 -0.01407 0.00223 0.00430 -0.00603 -0.00357 A1 A2 A3 A4 A5 A1 0.24791 A2 0.00136 0.25282 A3 -0.01217 -0.00958 0.21328 A4 0.00999 0.00441 0.00592 0.22806 A5 0.00280 0.00133 0.01360 -0.00333 0.24596 A6 0.00090 0.00004 0.03398 0.00310 -0.00895 A7 0.00370 0.00651 0.00230 -0.00390 0.00375 D1 0.00000 0.00024 -0.00440 -0.00046 0.00131 D2 0.00046 -0.00470 0.02588 -0.00970 -0.00699 D3 0.00294 0.00576 -0.02852 0.00295 0.00656 A6 A7 D1 D2 D3 A6 0.22452 A7 -0.00951 0.08967 D1 0.00334 0.00745 0.05222 D2 -0.00673 0.00959 -0.00368 0.06975 D3 0.01054 0.00359 0.00213 -0.01781 0.06713 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.72780. Iteration 1 RMS(Cart)= 0.07420637 RMS(Int)= 0.01946978 Iteration 2 RMS(Cart)= 0.02763373 RMS(Int)= 0.00097481 Iteration 3 RMS(Cart)= 0.00096008 RMS(Int)= 0.00001268 Iteration 4 RMS(Cart)= 0.00000066 RMS(Int)= 0.00001267 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.89334 0.00274 0.02328 0.00000 0.02328 3.91662 R2 4.03181 -0.00126 -0.00675 0.00000 -0.00675 4.02506 R3 4.02590 -0.00145 -0.00138 0.00000 -0.00138 4.02452 R4 2.90056 0.00697 -0.03057 0.00000 -0.03057 2.86999 R5 1.91948 0.00591 -0.00958 0.00000 -0.00958 1.90990 A1 1.78901 -0.00027 -0.00290 0.00000 -0.00291 1.78610 A2 1.81264 -0.00089 -0.01108 0.00000 -0.01106 1.80158 A3 1.88232 0.00548 0.02611 0.00000 0.02611 1.90844 A4 1.74070 -0.00103 -0.00391 0.00000 -0.00389 1.73681 A5 2.09873 -0.00126 -0.01109 0.00000 -0.01108 2.08765 A6 2.09921 -0.00203 0.00054 0.00000 0.00056 2.09977 A7 1.88321 0.02118 0.26528 0.00000 0.26528 2.14849 D1 3.03861 0.00012 -0.03508 0.00000 -0.03510 3.00350 D2 -1.20583 0.00341 -0.02508 0.00000 -0.02506 -1.23089 D3 0.96793 -0.00190 -0.04276 0.00000 -0.04276 0.92517 Item Value Threshold Converged? Maximum Force 0.021180 0.000450 NO RMS Force 0.006305 0.000300 NO Maximum Displacement 0.295530 0.001800 NO RMS Displacement 0.098634 0.001200 NO Predicted change in Energy=-8.513654D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.009308 0.028383 0.511196 2 17 0 -0.650240 1.754280 -0.440693 3 17 0 1.862415 -0.344580 -0.434491 4 17 0 -1.177758 -1.497035 -0.407163 5 7 0 -0.062578 0.233851 2.015021 6 1 0 0.093719 -0.511243 2.679753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 Cl 2.072584 0.000000 3 Cl 2.129970 3.273940 0.000000 4 Cl 2.129685 3.294001 3.251393 0.000000 5 N 1.518732 2.947470 3.168641 3.179083 0.000000 6 H 2.237063 3.927245 3.585328 3.481019 1.010674 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 -0.051290 -0.019204 0.473099 2 17 0 -1.809044 -0.354025 -0.572751 3 17 0 0.653661 1.795555 -0.390884 4 17 0 1.314773 -1.387789 -0.419315 5 7 0 -0.333540 -0.080536 1.964112 6 1 0 0.394492 -0.061780 2.664883 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8340016 1.7882213 1.3433399 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 174.7284823213 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= 1599. 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) = -441.607504444 A.U. after 13 cycles Convg = 0.5756D-08 -V/T = 2.0695 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 561 NPrTT= 1822 LenC2= 562 LenP2D= 1599. 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 0.000657698 -0.000266819 -0.001656422 2 17 0.000389597 -0.000490045 0.000473208 3 17 -0.000204564 0.000190726 0.000179925 4 17 -0.000099388 0.000543205 0.000520840 5 7 -0.001728997 0.000102284 -0.000061033 6 1 0.000985654 -0.000079351 0.000543482 ------------------------------------------------------------------- Cartesian Forces: Max 0.001728997 RMS 0.000700276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000984408 RMS 0.000546653 Search for a local minimum. Step number 9 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 5 6 8 7 9 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.24237 R2 0.00301 0.24133 R3 0.00510 -0.00187 0.23801 R4 0.03469 -0.00294 -0.00440 0.96196 R5 0.00675 0.00043 0.00117 0.03248 0.49815 A1 -0.00429 -0.00144 -0.00296 -0.01283 -0.00178 A2 -0.00417 -0.00151 -0.00244 -0.02149 -0.00437 A3 -0.00944 0.00799 0.01570 0.05417 0.00794 A4 -0.00068 0.00309 0.00657 0.01269 -0.00100 A5 0.00477 -0.00180 -0.00343 -0.00740 -0.00014 A6 0.01230 -0.00559 -0.01188 -0.02065 -0.00022 A7 -0.01048 0.00279 -0.00277 0.12990 0.03280 D1 -0.00135 0.00095 0.00195 0.00797 0.00185 D2 0.01103 -0.00114 -0.00088 -0.00138 -0.00053 D3 -0.01256 0.00152 0.00301 -0.00728 -0.00291 A1 A2 A3 A4 A5 A1 0.24673 A2 0.00033 0.25191 A3 -0.00863 -0.00645 0.20284 A4 0.01202 0.00616 -0.00003 0.22451 A5 0.00200 0.00060 0.01592 -0.00201 0.24547 A6 -0.00179 -0.00229 0.04180 0.00770 -0.01070 A7 0.00424 0.00820 -0.00457 -0.00270 0.00622 D1 0.00010 0.00034 -0.00481 -0.00064 0.00142 D2 0.00277 -0.00270 0.01882 -0.01352 -0.00528 D3 0.00168 0.00470 -0.02483 0.00502 0.00568 A6 A7 D1 D2 D3 A6 0.21860 A7 -0.00850 0.06947 D1 0.00360 0.00826 0.05225 D2 -0.00173 0.00813 -0.00386 0.06602 D3 0.00788 0.00610 0.00229 -0.01578 0.06613 Eigenvalues --- 0.03518 0.05882 0.15701 0.16100 0.17597 Eigenvalues --- 0.24223 0.24362 0.24440 0.25029 0.26203 Eigenvalues --- 0.49724 0.989731000.000001000.000001000.00000 RFO step: Lambda=-3.06259672D-05. Quartic linear search produced a step of 0.01030. Iteration 1 RMS(Cart)= 0.00389802 RMS(Int)= 0.00001769 Iteration 2 RMS(Cart)= 0.00002009 RMS(Int)= 0.00000216 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000216 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.91662 -0.00075 -0.00009 -0.00255 -0.00264 3.91397 R2 4.02506 -0.00029 0.00003 -0.00140 -0.00138 4.02368 R3 4.02452 -0.00056 0.00001 -0.00273 -0.00273 4.02179 R4 2.86999 0.00050 0.00012 0.00042 0.00054 2.87052 R5 1.90990 0.00058 0.00004 0.00121 0.00125 1.91115 A1 1.78610 -0.00008 0.00001 -0.00099 -0.00098 1.78513 A2 1.80158 0.00030 0.00004 0.00027 0.00030 1.80188 A3 1.90844 -0.00052 -0.00010 -0.00129 -0.00139 1.90705 A4 1.73681 0.00085 0.00002 0.00473 0.00474 1.74155 A5 2.08765 0.00026 0.00004 0.00108 0.00113 2.08877 A6 2.09977 -0.00068 0.00000 -0.00348 -0.00348 2.09629 A7 2.14849 0.00039 -0.00102 0.00098 -0.00004 2.14845 D1 3.00350 0.00045 0.00013 0.00984 0.00998 3.01348 D2 -1.23089 0.00009 0.00010 0.00821 0.00830 -1.22258 D3 0.92517 0.00098 0.00016 0.01311 0.01327 0.93844 Item Value Threshold Converged? Maximum Force 0.000984 0.000450 NO RMS Force 0.000547 0.000300 NO Maximum Displacement 0.007344 0.001800 NO RMS Displacement 0.003897 0.001200 NO Predicted change in Energy=-1.538368D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.009060 0.027114 0.509717 2 17 0 -0.648324 1.752749 -0.440722 3 17 0 1.864035 -0.341878 -0.433166 4 17 0 -1.180735 -1.495891 -0.405183 5 7 0 -0.066464 0.232627 2.013671 6 1 0 0.096798 -0.511064 2.679306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 Cl 2.071186 0.000000 3 Cl 2.129242 3.271005 0.000000 4 Cl 2.128241 3.292171 3.256248 0.000000 5 N 1.519015 2.945060 3.169210 3.174937 0.000000 6 H 2.237846 3.926147 3.583187 3.480811 1.011336 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 -0.047946 -0.021703 0.471447 2 17 0 -1.791701 -0.427430 -0.569953 3 17 0 0.574157 1.824082 -0.388632 4 17 0 1.369958 -1.333246 -0.422316 5 7 0 -0.324901 -0.100992 1.962894 6 1 0 0.402452 -0.045415 2.663371 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8321954 1.7927123 1.3434087 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 174.7796543316 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= 1599. 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) = -441.607527585 A.U. after 10 cycles Convg = 0.3406D-08 -V/T = 2.0695 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 561 NPrTT= 1822 LenC2= 562 LenP2D= 1599. 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 0.000507903 -0.000003318 -0.000715387 2 17 0.000201012 -0.000177435 0.000202474 3 17 -0.000177131 -0.000089876 0.000056038 4 17 -0.000008219 0.000273504 0.000148737 5 7 -0.001342707 -0.000319617 0.000185993 6 1 0.000819141 0.000316742 0.000122145 ------------------------------------------------------------------- Cartesian Forces: Max 0.001342707 RMS 0.000456318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000619952 RMS 0.000287956 Search for a local minimum. Step number 10 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 5 6 8 7 9 10 Trust test= 1.50D+00 RLast= 2.00D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.24070 R2 0.00067 0.23984 R3 0.00297 -0.00410 0.23536 R4 0.04177 -0.00084 -0.00114 0.94185 R5 -0.00054 -0.00040 -0.00349 0.02717 0.51416 A1 -0.00239 -0.00144 -0.00231 -0.01527 -0.00601 A2 -0.00745 -0.00213 -0.00473 -0.02345 0.00176 A3 -0.01621 0.00474 0.01059 0.06319 0.00919 A4 -0.00687 0.00444 0.00483 0.01302 0.02027 A5 0.01240 0.00108 0.00212 -0.01315 -0.00600 A6 0.01670 -0.00647 -0.01052 -0.02010 -0.01506 A7 -0.00235 0.00556 0.00273 0.12229 0.02568 D1 0.00966 0.00534 0.01016 -0.00012 -0.00577 D2 0.02584 0.00360 0.00993 -0.00579 -0.01724 D3 -0.00579 0.00545 0.00855 -0.01745 -0.00118 A1 A2 A3 A4 A5 A1 0.24703 A2 -0.00140 0.25419 A3 -0.00818 -0.00646 0.19445 A4 0.00866 0.01495 0.00379 0.24430 A5 0.00292 -0.00124 0.02224 -0.01152 0.24218 A6 0.00069 -0.00843 0.03910 -0.00657 -0.00399 A7 0.00498 0.00576 0.00214 -0.01239 0.00309 D1 0.00135 -0.00190 0.00470 -0.01383 -0.00392 D2 0.00680 -0.00838 0.02691 -0.03959 -0.00683 D3 0.00050 0.00603 -0.01465 0.00414 -0.00299 A6 A7 D1 D2 D3 A6 0.22884 A7 -0.00163 0.06626 D1 0.01290 0.00337 0.04376 D2 0.01651 0.00773 -0.00764 0.07245 D3 0.00855 -0.00270 -0.01035 -0.02932 0.05495 Eigenvalues --- 0.01505 0.04538 0.15292 0.16113 0.19375 Eigenvalues --- 0.23653 0.24227 0.24589 0.24864 0.28774 Eigenvalues --- 0.51661 0.970081000.000001000.000001000.00000 RFO step: Lambda=-3.69648251D-05. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.01131382 RMS(Int)= 0.00026074 Iteration 2 RMS(Cart)= 0.00026851 RMS(Int)= 0.00001406 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00001406 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.91397 -0.00030 -0.00528 -0.00073 -0.00602 3.90796 R2 4.02368 -0.00017 -0.00275 -0.00078 -0.00353 4.02015 R3 4.02179 -0.00026 -0.00546 -0.00099 -0.00645 4.01534 R4 2.87052 0.00032 0.00107 0.00104 0.00211 2.87263 R5 1.91115 -0.00001 0.00250 -0.00105 0.00145 1.91259 A1 1.78513 0.00003 -0.00195 0.00095 -0.00099 1.78413 A2 1.80188 0.00009 0.00061 -0.00020 0.00038 1.80226 A3 1.90705 -0.00029 -0.00278 -0.00084 -0.00364 1.90341 A4 1.74155 0.00007 0.00949 -0.00244 0.00705 1.74860 A5 2.08877 0.00025 0.00226 0.00202 0.00428 2.09305 A6 2.09629 -0.00013 -0.00696 0.00038 -0.00659 2.08969 A7 2.14845 0.00030 -0.00008 -0.00293 -0.00302 2.14543 D1 3.01348 0.00040 0.01995 0.01922 0.03920 3.05268 D2 -1.22258 0.00038 0.01661 0.02120 0.03781 -1.18477 D3 0.93844 0.00062 0.02654 0.01994 0.04645 0.98489 Item Value Threshold Converged? Maximum Force 0.000620 0.000450 NO RMS Force 0.000288 0.000300 YES Maximum Displacement 0.027360 0.001800 NO RMS Displacement 0.011333 0.001200 NO Predicted change in Energy=-2.381812D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.010297 0.024387 0.507292 2 17 0 -0.644334 1.749817 -0.440084 3 17 0 1.865599 -0.339522 -0.427743 4 17 0 -1.185534 -1.492636 -0.405042 5 7 0 -0.080460 0.229817 2.011844 6 1 0 0.111276 -0.508207 2.677356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 Cl 2.068003 0.000000 3 Cl 2.127371 3.265770 0.000000 4 Cl 2.124828 3.287495 3.261840 0.000000 5 N 1.520131 2.939440 3.172204 3.166918 0.000000 6 H 2.237770 3.922762 3.570398 3.485971 1.012101 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 -0.042796 -0.025245 0.468460 2 17 0 -1.753983 -0.550880 -0.567003 3 17 0 0.437332 1.863663 -0.384307 4 17 0 1.458681 -1.233872 -0.425788 5 7 0 -0.311333 -0.137433 1.960472 6 1 0 0.406776 -0.000782 2.660468 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8311035 1.8006225 1.3446258 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 174.8993110863 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= 1599. 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) = -441.607560457 A.U. after 12 cycles Convg = 0.8007D-08 -V/T = 2.0695 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 561 NPrTT= 1822 LenC2= 562 LenP2D= 1599. 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 0.000170714 0.000584431 0.001431149 2 17 -0.000289624 0.000518474 -0.000373808 3 17 0.000085499 -0.000573789 -0.000129832 4 17 -0.000012679 -0.000362108 -0.000594310 5 7 -0.000382446 -0.000828553 -0.000050351 6 1 0.000428537 0.000661544 -0.000282848 ------------------------------------------------------------------- Cartesian Forces: Max 0.001431149 RMS 0.000541900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001102269 RMS 0.000532934 Search for a local minimum. Step number 11 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 8 7 9 10 11 Trust test= 1.38D+00 RLast= 7.32D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.26242 R2 0.00820 0.24267 R3 0.01882 0.00190 0.24794 R4 0.02547 -0.00658 -0.01386 0.92858 R5 -0.01713 -0.00665 -0.01647 0.03470 0.52696 A1 0.00687 0.00228 0.00532 -0.02543 -0.01376 A2 -0.01714 -0.00547 -0.01176 -0.01762 0.00893 A3 -0.00527 0.00765 0.01698 0.05575 0.00166 A4 -0.03661 -0.00681 -0.01834 0.04468 0.04539 A5 0.00737 -0.00042 -0.00125 -0.01141 -0.00274 A6 0.03800 0.00193 0.00685 -0.03971 -0.03305 A7 -0.00058 0.00667 0.00414 0.11065 0.02676 D1 0.00932 0.00548 0.01010 -0.00198 -0.00547 D2 0.04003 0.00857 0.02002 -0.01834 -0.02771 D3 -0.01517 0.00266 0.00230 -0.01136 0.00656 A1 A2 A3 A4 A5 A1 0.25053 A2 -0.00571 0.25842 A3 -0.00485 -0.01160 0.20183 A4 -0.00333 0.02867 -0.00920 0.28324 A5 0.00058 0.00094 0.01958 -0.00408 0.24313 A6 0.01103 -0.01786 0.04754 -0.03741 -0.00885 A7 0.00508 0.00551 0.00485 -0.00941 -0.00021 D1 -0.00049 -0.00202 0.00441 -0.01093 -0.00432 D2 0.01121 -0.01490 0.03501 -0.05645 -0.01082 D3 -0.00571 0.00990 -0.02042 0.01962 -0.00120 A6 A7 D1 D2 D3 A6 0.25237 A7 -0.00311 0.06328 D1 0.01244 0.00125 0.04108 D2 0.02931 0.00486 -0.01015 0.07996 D3 0.00019 -0.00258 -0.01426 -0.03889 0.05264 Eigenvalues --- 0.00786 0.04524 0.15787 0.16292 0.19460 Eigenvalues --- 0.24224 0.24313 0.24663 0.25104 0.37369 Eigenvalues --- 0.54994 0.958591000.000001000.000001000.00000 RFO step: Lambda=-8.90586848D-05. Quartic linear search produced a step of 1.42729. Iteration 1 RMS(Cart)= 0.02460375 RMS(Int)= 0.00123478 Iteration 2 RMS(Cart)= 0.00121129 RMS(Int)= 0.00003218 Iteration 3 RMS(Cart)= 0.00000226 RMS(Int)= 0.00003212 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003212 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.90796 0.00069 -0.00859 0.00229 -0.00630 3.90166 R2 4.02015 0.00023 -0.00504 0.00068 -0.00437 4.01578 R3 4.01534 0.00052 -0.00920 0.00140 -0.00780 4.00754 R4 2.87263 -0.00036 0.00301 0.00012 0.00313 2.87576 R5 1.91259 -0.00058 0.00206 -0.00017 0.00189 1.91449 A1 1.78413 0.00039 -0.00142 0.00338 0.00197 1.78610 A2 1.80226 -0.00035 0.00054 -0.00177 -0.00129 1.80097 A3 1.90341 0.00019 -0.00520 0.00075 -0.00449 1.89892 A4 1.74860 -0.00110 0.01006 -0.00360 0.00647 1.75507 A5 2.09305 -0.00005 0.00611 0.00014 0.00625 2.09931 A6 2.08969 0.00082 -0.00941 0.00115 -0.00830 2.08140 A7 2.14543 0.00022 -0.00431 -0.00185 -0.00616 2.13927 D1 3.05268 0.00019 0.05595 0.02857 0.08458 3.13726 D2 -1.18477 0.00084 0.05396 0.03382 0.08778 -1.09699 D3 0.98489 -0.00007 0.06630 0.02952 0.09576 1.08065 Item Value Threshold Converged? Maximum Force 0.001102 0.000450 NO RMS Force 0.000533 0.000300 NO Maximum Displacement 0.065671 0.001800 NO RMS Displacement 0.024695 0.001200 NO Predicted change in Energy=-4.530386D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.015194 0.020487 0.504694 2 17 0 -0.640960 1.746998 -0.438934 3 17 0 1.866686 -0.342149 -0.413401 4 17 0 -1.192046 -1.486229 -0.413018 5 7 0 -0.108265 0.223041 2.010064 6 1 0 0.146028 -0.498492 2.674218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 Cl 2.064668 0.000000 3 Cl 2.125059 3.263966 0.000000 4 Cl 2.120700 3.279958 3.265695 0.000000 5 N 1.521785 2.933224 3.176956 3.157137 0.000000 6 H 2.236553 3.918328 3.538149 3.506722 1.013102 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 -0.040452 -0.023017 0.465079 2 17 0 -1.752465 -0.544492 -0.564450 3 17 0 0.442824 1.864160 -0.383969 4 17 0 1.449346 -1.242292 -0.424439 5 7 0 -0.309025 -0.146712 1.957861 6 1 0 0.394970 0.056847 2.657383 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8299209 1.8097067 1.3461177 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 175.0298043933 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= 1599. 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) = -441.607548580 A.U. after 12 cycles Convg = 0.6475D-08 -V/T = 2.0695 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 561 NPrTT= 1822 LenC2= 562 LenP2D= 1599. 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 -0.000295935 0.001333060 0.003979647 2 17 -0.000872526 0.001210779 -0.001039244 3 17 0.000425207 -0.001008456 -0.000297357 4 17 -0.000149328 -0.001160244 -0.001474530 5 7 0.001274673 -0.001343450 -0.000479760 6 1 -0.000382091 0.000968311 -0.000688756 ------------------------------------------------------------------- Cartesian Forces: Max 0.003979647 RMS 0.001313525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002210639 RMS 0.001215423 Search for a local minimum. Step number 12 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 8 7 9 10 12 11 Trust test=-2.62D-01 RLast= 1.56D-01 DXMaxT set to 1.50D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.26780 R2 0.01104 0.24407 R3 0.02461 0.00482 0.25408 R4 0.01507 -0.01066 -0.02260 0.91677 R5 -0.02082 -0.00860 -0.02026 0.03735 0.52878 A1 0.00671 0.00271 0.00595 -0.02962 -0.01367 A2 -0.02087 -0.00727 -0.01557 -0.01321 0.01113 A3 -0.00065 0.00973 0.02139 0.04684 -0.00193 A4 -0.03719 -0.00834 -0.02086 0.06019 0.04665 A5 0.00311 -0.00221 -0.00519 -0.00784 -0.00006 A6 0.04166 0.00426 0.01152 -0.04923 -0.03546 A7 -0.01044 0.00309 -0.00340 0.11641 0.03512 D1 0.00310 0.00321 0.00482 0.00186 -0.00104 D2 0.03749 0.00814 0.01858 -0.02184 -0.02580 D3 -0.02332 -0.00061 -0.00512 -0.00185 0.01265 A1 A2 A3 A4 A5 A1 0.24891 A2 -0.00611 0.26075 A3 -0.00419 -0.01452 0.20522 A4 0.00053 0.03067 -0.01149 0.27321 A5 -0.00085 0.00334 0.01669 0.00021 0.24512 A6 0.01009 -0.02091 0.05109 -0.03544 -0.01273 A7 -0.00065 0.00948 0.00022 0.00680 0.00161 D1 -0.00424 0.00141 0.00106 -0.00182 -0.00262 D2 0.00764 -0.01407 0.03487 -0.04813 -0.01196 D3 -0.00943 0.01482 -0.02521 0.02865 0.00209 A6 A7 D1 D2 D3 A6 0.25448 A7 -0.01365 0.06477 D1 0.00615 -0.00001 0.03918 D2 0.02549 -0.00264 -0.01558 0.07357 D3 -0.00747 -0.00094 -0.01411 -0.04358 0.05539 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.58937. Iteration 1 RMS(Cart)= 0.01459118 RMS(Int)= 0.00042012 Iteration 2 RMS(Cart)= 0.00041868 RMS(Int)= 0.00000439 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000439 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.90166 0.00175 0.00371 0.00000 0.00371 3.90537 R2 4.01578 0.00068 0.00258 0.00000 0.00258 4.01835 R3 4.00754 0.00154 0.00460 0.00000 0.00460 4.01214 R4 2.87576 -0.00127 -0.00184 0.00000 -0.00184 2.87391 R5 1.91449 -0.00122 -0.00111 0.00000 -0.00111 1.91337 A1 1.78610 0.00077 -0.00116 0.00000 -0.00116 1.78494 A2 1.80097 -0.00097 0.00076 0.00000 0.00077 1.80174 A3 1.89892 0.00082 0.00264 0.00000 0.00265 1.90157 A4 1.75507 -0.00221 -0.00381 0.00000 -0.00381 1.75126 A5 2.09931 -0.00053 -0.00368 0.00000 -0.00368 2.09562 A6 2.08140 0.00189 0.00489 0.00000 0.00489 2.08629 A7 2.13927 0.00028 0.00363 0.00000 0.00363 2.14290 D1 3.13726 -0.00025 -0.04985 0.00000 -0.04986 3.08741 D2 -1.09699 0.00111 -0.05174 0.00000 -0.05174 -1.14873 D3 1.08065 -0.00091 -0.05644 0.00000 -0.05643 1.02422 Item Value Threshold Converged? Maximum Force 0.002211 0.000450 NO RMS Force 0.001215 0.000300 NO Maximum Displacement 0.038562 0.001800 NO RMS Displacement 0.014583 0.001200 NO Predicted change in Energy=-1.121088D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.012334 0.022903 0.506226 2 17 0 -0.642947 1.748679 -0.439817 3 17 0 1.866058 -0.340578 -0.421781 4 17 0 -1.188220 -1.490000 -0.408167 5 7 0 -0.091929 0.227307 2.011133 6 1 0 0.125622 -0.504655 2.676028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 Cl 2.066633 0.000000 3 Cl 2.126422 3.265030 0.000000 4 Cl 2.123133 3.284413 3.263429 0.000000 5 N 1.520810 2.936895 3.174158 3.162911 0.000000 6 H 2.237273 3.921314 3.557030 3.494187 1.012512 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 -0.041815 -0.024343 0.467070 2 17 0 -1.753209 -0.548891 -0.565863 3 17 0 0.438880 1.864025 -0.384204 4 17 0 1.455274 -1.236817 -0.425300 5 7 0 -0.310236 -0.141343 1.959426 6 1 0 0.402811 0.023146 2.659203 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8306213 1.8043286 1.3452363 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 174.9526929618 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= 1599. 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) = -441.607571725 A.U. after 11 cycles Convg = 0.4128D-08 -V/T = 2.0695 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 561 NPrTT= 1822 LenC2= 562 LenP2D= 1599. 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 -0.000017479 0.000897093 0.002478510 2 17 -0.000523249 0.000787712 -0.000622264 3 17 0.000228684 -0.000757302 -0.000207379 4 17 -0.000066699 -0.000693212 -0.000958624 5 7 0.000271198 -0.001032331 -0.000233362 6 1 0.000107545 0.000798039 -0.000456881 ------------------------------------------------------------------- Cartesian Forces: Max 0.002478510 RMS 0.000828427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001570121 RMS 0.000800240 Search for a local minimum. Step number 13 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 8 7 9 10 12 11 13 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.25676 R2 0.00675 0.24249 R3 0.01455 0.00103 0.24513 R4 0.02102 -0.00792 -0.01609 0.89207 R5 -0.01207 -0.00523 -0.01230 0.02785 0.52119 A1 0.00035 0.00027 0.00027 -0.02691 -0.00882 A2 -0.01527 -0.00507 -0.01042 -0.01775 0.00640 A3 -0.00437 0.00827 0.01800 0.04613 0.00092 A4 -0.01929 -0.00148 -0.00491 0.05507 0.03353 A5 0.00561 -0.00125 -0.00290 -0.01007 -0.00230 A6 0.02768 -0.00108 -0.00100 -0.04088 -0.02464 A7 -0.01465 0.00084 -0.00837 0.11835 0.03864 D1 0.00217 0.00268 0.00372 0.00255 -0.00018 D2 0.03005 0.00509 0.01160 -0.01861 -0.01981 D3 -0.01996 0.00052 -0.00234 -0.00199 0.01041 A1 A2 A3 A4 A5 A1 0.24523 A2 -0.00293 0.25784 A3 -0.00648 -0.01295 0.20438 A4 0.01097 0.02187 -0.00430 0.24359 A5 0.00048 0.00204 0.01714 -0.00372 0.24463 A6 0.00219 -0.01369 0.04573 -0.01359 -0.00932 A7 -0.00342 0.01215 -0.00180 0.01260 0.00339 D1 -0.00503 0.00188 0.00095 0.00012 -0.00249 D2 0.00314 -0.01035 0.03248 -0.03565 -0.01040 D3 -0.00770 0.01316 -0.02360 0.02356 0.00122 A6 A7 D1 D2 D3 A6 0.23761 A7 -0.01863 0.06951 D1 0.00466 -0.00005 0.03904 D2 0.01586 -0.00484 -0.01634 0.06851 D3 -0.00372 0.00005 -0.01385 -0.04149 0.05442 Eigenvalues --- 0.00451 0.04720 0.15802 0.16358 0.18259 Eigenvalues --- 0.24226 0.24472 0.24613 0.25163 0.32705 Eigenvalues --- 0.53110 0.924901000.000001000.000001000.00000 RFO step: Lambda=-3.97891892D-05. Quartic linear search produced a step of 0.02906. Iteration 1 RMS(Cart)= 0.01010559 RMS(Int)= 0.00011160 Iteration 2 RMS(Cart)= 0.00011155 RMS(Int)= 0.00000059 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.90537 0.00110 -0.00008 0.00256 0.00248 3.90785 R2 4.01835 0.00042 -0.00005 0.00073 0.00068 4.01903 R3 4.01214 0.00094 -0.00009 0.00253 0.00244 4.01458 R4 2.87391 -0.00074 0.00004 -0.00124 -0.00120 2.87271 R5 1.91337 -0.00084 0.00002 -0.00116 -0.00114 1.91223 A1 1.78494 0.00056 0.00002 0.00352 0.00354 1.78849 A2 1.80174 -0.00059 -0.00002 -0.00234 -0.00235 1.79939 A3 1.90157 0.00041 -0.00005 -0.00009 -0.00014 1.90143 A4 1.75126 -0.00157 0.00008 -0.00473 -0.00466 1.74660 A5 2.09562 -0.00023 0.00007 0.00008 0.00016 2.09578 A6 2.08629 0.00127 -0.00010 0.00331 0.00321 2.08950 A7 2.14290 0.00022 -0.00007 0.01082 0.01075 2.15365 D1 3.08741 0.00001 0.00101 0.01989 0.02090 3.10831 D2 -1.14873 0.00094 0.00105 0.02461 0.02566 -1.12307 D3 1.02422 -0.00041 0.00114 0.02081 0.02195 1.04617 Item Value Threshold Converged? Maximum Force 0.001570 0.000450 NO RMS Force 0.000800 0.000300 NO Maximum Displacement 0.020831 0.001800 NO RMS Displacement 0.010145 0.001200 NO Predicted change in Energy=-1.989407D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.014466 0.021950 0.506308 2 17 0 -0.645989 1.749901 -0.438024 3 17 0 1.864637 -0.346696 -0.419037 4 17 0 -1.187084 -1.488542 -0.419190 5 7 0 -0.096350 0.223631 2.010818 6 1 0 0.135501 -0.496587 2.682747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 Cl 2.067946 0.000000 3 Cl 2.126779 3.270982 0.000000 4 Cl 2.124422 3.283390 3.258346 0.000000 5 N 1.520175 2.937419 3.174105 3.166414 0.000000 6 H 2.242378 3.923856 3.554355 3.515000 1.011909 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 -0.047910 -0.014853 0.468413 2 17 0 -1.814957 -0.288907 -0.570258 3 17 0 0.716632 1.774549 -0.389903 4 17 0 1.256746 -1.438605 -0.417008 5 7 0 -0.336394 -0.081951 1.959455 6 1 0 0.380256 -0.003182 2.669503 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8315438 1.8010114 1.3451853 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 174.9085322873 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= 1599. 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) = -441.607607068 A.U. after 12 cycles Convg = 0.8779D-08 -V/T = 2.0695 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 561 NPrTT= 1822 LenC2= 562 LenP2D= 1599. 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 0.000041967 0.000570942 0.002189456 2 17 -0.000366940 0.000502372 -0.000456358 3 17 0.000218633 -0.000451854 -0.000106350 4 17 -0.000144467 -0.000500879 -0.000611419 5 7 0.000160789 -0.000503602 -0.000445480 6 1 0.000090018 0.000383021 -0.000569849 ------------------------------------------------------------------- Cartesian Forces: Max 0.002189456 RMS 0.000649062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001039055 RMS 0.000572783 Search for a local minimum. Step number 14 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 8 7 9 10 12 11 13 14 Trust test= 1.78D+00 RLast= 4.19D-02 DXMaxT set to 1.50D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.23411 R2 -0.00288 0.23849 R3 -0.00678 -0.00781 0.22560 R4 0.04369 0.00082 0.00377 0.86975 R5 0.00680 0.00267 0.00528 0.00719 0.50505 A1 -0.01431 -0.00576 -0.01310 -0.01291 0.00301 A2 -0.00185 0.00052 0.00201 -0.03123 -0.00490 A3 -0.01466 0.00405 0.00851 0.04977 0.00903 A4 0.01298 0.01246 0.02569 0.01998 0.00717 A5 0.01115 0.00095 0.00199 -0.01251 -0.00695 A6 0.00367 -0.01151 -0.02380 -0.01074 -0.00432 A7 -0.00959 0.00200 -0.00519 0.13247 0.03557 D1 -0.00017 0.00182 0.00170 0.00525 0.00153 D2 0.01289 -0.00224 -0.00468 0.00060 -0.00559 D3 -0.01241 0.00397 0.00518 -0.00944 0.00407 A1 A2 A3 A4 A5 A1 0.23632 A2 0.00571 0.24988 A3 -0.01378 -0.00734 0.20136 A4 0.03098 0.00262 0.01355 0.20106 A5 0.00426 -0.00097 0.01836 -0.01347 0.24425 A6 -0.01258 0.00086 0.03254 0.01713 -0.00190 A7 -0.00002 0.01062 -0.00441 -0.00247 0.00571 D1 -0.00625 0.00334 -0.00064 0.00260 -0.00159 D2 -0.00762 0.00005 0.02382 -0.01299 -0.00548 D3 -0.00250 0.00868 -0.02040 0.01248 -0.00060 A6 A7 D1 D2 D3 A6 0.21506 A7 -0.00655 0.08445 D1 0.00284 0.00093 0.03891 D2 -0.00110 0.00083 -0.01786 0.05627 D3 0.00457 -0.00194 -0.01309 -0.03589 0.05195 Eigenvalues --- 0.00360 0.05484 0.13837 0.16151 0.16495 Eigenvalues --- 0.22458 0.24226 0.24652 0.24802 0.26210 Eigenvalues --- 0.50791 0.900271000.000001000.000001000.00000 RFO step: Lambda=-2.26076954D-05. Quartic linear search produced a step of 0.27828. Iteration 1 RMS(Cart)= 0.00509005 RMS(Int)= 0.00003684 Iteration 2 RMS(Cart)= 0.00003886 RMS(Int)= 0.00000269 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000269 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.90785 0.00074 0.00069 0.00292 0.00361 3.91146 R2 4.01903 0.00032 0.00019 0.00216 0.00235 4.02138 R3 4.01458 0.00070 0.00068 0.00392 0.00460 4.01918 R4 2.87271 -0.00104 -0.00033 -0.00068 -0.00101 2.87170 R5 1.91223 -0.00062 -0.00032 -0.00071 -0.00103 1.91120 A1 1.78849 0.00036 0.00099 0.00121 0.00220 1.79069 A2 1.79939 -0.00044 -0.00065 -0.00028 -0.00094 1.79845 A3 1.90143 0.00040 -0.00004 0.00190 0.00185 1.90328 A4 1.74660 -0.00083 -0.00130 -0.00402 -0.00531 1.74129 A5 2.09578 -0.00027 0.00004 -0.00219 -0.00214 2.09364 A6 2.08950 0.00069 0.00089 0.00327 0.00416 2.09367 A7 2.15365 -0.00042 0.00299 -0.00579 -0.00280 2.15085 D1 3.10831 -0.00003 0.00582 -0.02033 -0.01451 3.09380 D2 -1.12307 0.00060 0.00714 -0.01862 -0.01148 -1.13455 D3 1.04617 -0.00025 0.00611 -0.02380 -0.01769 1.02848 Item Value Threshold Converged? Maximum Force 0.001039 0.000450 NO RMS Force 0.000573 0.000300 NO Maximum Displacement 0.009860 0.001800 NO RMS Displacement 0.005091 0.001200 NO Predicted change in Energy=-5.172449D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.014591 0.024251 0.508349 2 17 0 -0.649357 1.751831 -0.438672 3 17 0 1.863638 -0.350261 -0.419269 4 17 0 -1.184170 -1.489867 -0.420656 5 7 0 -0.091133 0.226423 2.012533 6 1 0 0.131863 -0.498721 2.681338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 Cl 2.069857 0.000000 3 Cl 2.128023 3.276326 0.000000 4 Cl 2.126857 3.285568 3.253896 0.000000 5 N 1.519638 2.940559 3.172909 3.171875 0.000000 6 H 2.239828 3.925525 3.554553 3.512362 1.011366 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 -0.051638 -0.010146 0.470296 2 17 0 -1.831207 -0.182203 -0.572699 3 17 0 0.827245 1.724391 -0.394243 4 17 0 1.169195 -1.511437 -0.412436 5 7 0 -0.344548 -0.049728 1.960912 6 1 0 0.377456 -0.022467 2.668603 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8330720 1.7951431 1.3442581 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 174.8300168085 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= 1599. 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) = -441.607610014 A.U. after 10 cycles Convg = 0.5253D-08 -V/T = 2.0695 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 561 NPrTT= 1822 LenC2= 562 LenP2D= 1599. 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 0.000125784 0.000194846 0.000551689 2 17 0.000001044 0.000008242 -0.000069117 3 17 0.000073779 -0.000072384 0.000007692 4 17 -0.000141760 -0.000078688 -0.000117313 5 7 -0.000368280 -0.000163955 -0.000295763 6 1 0.000309433 0.000111938 -0.000077189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000551689 RMS 0.000207901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000377173 RMS 0.000150530 Search for a local minimum. Step number 15 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 8 7 9 10 12 11 13 14 15 Trust test= 5.70D-01 RLast= 2.76D-02 DXMaxT set to 1.50D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.23564 R2 -0.00438 0.23710 R3 -0.01063 -0.01102 0.21827 R4 0.05386 0.00669 0.01654 0.83707 R5 0.00635 0.00455 0.00976 -0.00640 0.50339 A1 -0.01429 -0.00700 -0.01600 -0.00750 0.00376 A2 0.00147 0.00285 0.00735 -0.04106 -0.00842 A3 -0.01783 0.00209 0.00401 0.05756 0.01151 A4 0.00978 0.01412 0.03019 0.01133 0.00923 A5 0.01408 0.00242 0.00521 -0.01808 -0.00975 A6 0.00417 -0.01342 -0.02861 -0.00139 -0.00369 A7 -0.00472 0.00591 0.00290 0.11105 0.02843 D1 -0.00151 0.00148 0.00108 0.00509 0.00272 D2 0.01554 -0.00273 -0.00615 0.00594 -0.00725 D3 -0.01388 0.00447 0.00667 -0.01388 0.00526 A1 A2 A3 A4 A5 A1 0.23565 A2 0.00806 0.24597 A3 -0.01575 -0.00412 0.19749 A4 0.03089 -0.00106 0.01646 0.20535 A5 0.00571 -0.00326 0.02077 -0.01662 0.24284 A6 -0.01339 0.00458 0.03025 0.01646 0.00068 A7 0.00422 0.00576 0.00035 -0.00524 0.00173 D1 -0.00712 0.00348 -0.00047 0.00485 -0.00179 D2 -0.00696 0.00157 0.02259 -0.01716 -0.00397 D3 -0.00284 0.00716 -0.01892 0.01550 -0.00211 A6 A7 D1 D2 D3 A6 0.21319 A7 -0.00400 0.06590 D1 0.00140 0.00132 0.03926 D2 0.00065 0.00270 -0.01901 0.05913 D3 0.00339 -0.00320 -0.01232 -0.03781 0.05329 Eigenvalues --- 0.00355 0.04523 0.13510 0.15984 0.16382 Eigenvalues --- 0.20874 0.24227 0.24737 0.24791 0.26598 Eigenvalues --- 0.50713 0.865601000.000001000.000001000.00000 RFO step: Lambda=-5.53881397D-05. Quartic linear search produced a step of -0.43301. Iteration 1 RMS(Cart)= 0.02239101 RMS(Int)= 0.00082054 Iteration 2 RMS(Cart)= 0.00078449 RMS(Int)= 0.00000258 Iteration 3 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000248 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.91146 0.00004 -0.00156 0.00168 0.00012 3.91158 R2 4.02138 0.00007 -0.00102 0.00062 -0.00039 4.02099 R3 4.01918 0.00018 -0.00199 0.00280 0.00081 4.01998 R4 2.87170 -0.00038 0.00044 -0.00031 0.00013 2.87183 R5 1.91120 -0.00006 0.00044 -0.00050 -0.00006 1.91114 A1 1.79069 0.00002 -0.00095 0.00639 0.00543 1.79612 A2 1.79845 -0.00013 0.00041 -0.00478 -0.00437 1.79408 A3 1.90328 0.00011 -0.00080 0.00011 -0.00070 1.90258 A4 1.74129 0.00001 0.00230 -0.00357 -0.00127 1.74002 A5 2.09364 -0.00011 0.00093 0.00095 0.00187 2.09551 A6 2.09367 0.00008 -0.00180 0.00092 -0.00089 2.09278 A7 2.15085 -0.00012 0.00121 -0.00391 -0.00270 2.14815 D1 3.09380 0.00015 0.00628 0.06221 0.06848 -3.12090 D2 -1.13455 0.00019 0.00497 0.07156 0.07653 -1.05802 D3 1.02848 0.00018 0.00766 0.06793 0.07559 1.10407 Item Value Threshold Converged? Maximum Force 0.000377 0.000450 YES RMS Force 0.000151 0.000300 YES Maximum Displacement 0.059456 0.001800 NO RMS Displacement 0.022419 0.001200 NO Predicted change in Energy=-1.005562D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.020222 0.022649 0.508661 2 17 0 -0.651782 1.751550 -0.438229 3 17 0 1.863463 -0.358578 -0.404571 4 17 0 -1.187550 -1.484634 -0.435150 5 7 0 -0.110985 0.220573 2.012686 6 1 0 0.163326 -0.487905 2.680226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 Cl 2.069919 0.000000 3 Cl 2.127814 3.283326 0.000000 4 Cl 2.127284 3.280235 3.252325 0.000000 5 N 1.519705 2.939955 3.174428 3.171533 0.000000 6 H 2.238314 3.924833 3.524651 3.538913 1.011334 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 0.053184 -0.002769 0.470365 2 17 0 1.839326 -0.063822 -0.573922 3 17 0 -1.063115 -1.589325 -0.403884 4 17 0 -0.945567 1.660875 -0.401487 5 7 0 0.350528 -0.012143 1.960667 6 1 0 -0.372414 -0.004842 2.667843 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8339812 1.7942058 1.3441599 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 174.8271120941 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= 1599. 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) = -441.607618565 A.U. after 16 cycles Convg = 0.3448D-08 -V/T = 2.0695 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 561 NPrTT= 1822 LenC2= 562 LenP2D= 1599. 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 -0.000097310 0.000175372 0.000306254 2 17 0.000006683 -0.000102304 -0.000084495 3 17 0.000089510 0.000089895 0.000048621 4 17 -0.000178665 -0.000122807 -0.000103808 5 7 0.000306067 0.000038315 -0.000224385 6 1 -0.000126285 -0.000078471 0.000057813 ------------------------------------------------------------------- Cartesian Forces: Max 0.000306254 RMS 0.000148855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000236395 RMS 0.000147432 Search for a local minimum. Step number 16 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 8 7 9 10 12 11 13 14 15 16 Trust test= 8.50D-01 RLast= 1.28D-01 DXMaxT set to 2.12D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.23618 R2 -0.00446 0.23709 R3 -0.01248 -0.01158 0.21619 R4 0.05447 0.00748 0.01928 0.81698 R5 0.00570 0.00444 0.01105 -0.01046 0.50397 A1 -0.01223 -0.00639 -0.01577 -0.00939 0.00183 A2 0.00305 0.00356 0.00933 -0.04507 -0.01007 A3 -0.01936 0.00116 0.00181 0.06048 0.01317 A4 0.00617 0.01292 0.03005 0.01865 0.01345 A5 0.01649 0.00329 0.00693 -0.02158 -0.01205 A6 0.00383 -0.01332 -0.02978 -0.00266 -0.00414 A7 -0.00481 0.00630 0.00500 0.09984 0.02930 D1 -0.00112 0.00147 0.00083 0.00541 0.00245 D2 0.01583 -0.00309 -0.00879 0.00678 -0.00793 D3 -0.01376 0.00447 0.00702 -0.01292 0.00543 A1 A2 A3 A4 A5 A1 0.23763 A2 0.00823 0.24422 A3 -0.01604 -0.00259 0.19599 A4 0.02694 -0.00107 0.01684 0.21203 A5 0.00668 -0.00459 0.02205 -0.01869 0.24223 A6 -0.01211 0.00565 0.02911 0.01495 0.00224 A7 0.00254 0.00237 0.00552 0.00053 -0.00195 D1 -0.00696 0.00383 -0.00072 0.00423 -0.00153 D2 -0.00501 0.00387 0.02056 -0.02050 -0.00122 D3 -0.00334 0.00709 -0.01882 0.01628 -0.00263 A6 A7 D1 D2 D3 A6 0.21241 A7 -0.00649 0.06457 D1 0.00156 0.00168 0.03900 D2 -0.00025 0.00143 -0.01889 0.05930 D3 0.00353 -0.00277 -0.01265 -0.03774 0.05314 Eigenvalues --- 0.00347 0.04758 0.13696 0.15862 0.16406 Eigenvalues --- 0.20099 0.24230 0.24734 0.24920 0.26975 Eigenvalues --- 0.50894 0.845311000.000001000.000001000.00000 RFO step: Lambda=-9.97893482D-07. Quartic linear search produced a step of -0.36484. Iteration 1 RMS(Cart)= 0.00773614 RMS(Int)= 0.00010423 Iteration 2 RMS(Cart)= 0.00010125 RMS(Int)= 0.00000064 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.91158 -0.00005 -0.00004 0.00028 0.00023 3.91181 R2 4.02099 0.00004 0.00014 0.00030 0.00044 4.02143 R3 4.01998 0.00023 -0.00029 0.00110 0.00080 4.02079 R4 2.87183 -0.00019 -0.00005 -0.00057 -0.00062 2.87121 R5 1.91114 0.00007 0.00002 -0.00010 -0.00008 1.91107 A1 1.79612 -0.00010 -0.00198 -0.00015 -0.00213 1.79399 A2 1.79408 -0.00019 0.00160 -0.00093 0.00066 1.79474 A3 1.90258 0.00023 0.00026 0.00101 0.00127 1.90385 A4 1.74002 0.00021 0.00046 0.00048 0.00094 1.74096 A5 2.09551 -0.00024 -0.00068 -0.00092 -0.00160 2.09391 A6 2.09278 0.00005 0.00032 0.00036 0.00069 2.09347 A7 2.14815 0.00003 0.00098 0.00043 0.00141 2.14957 D1 -3.12090 -0.00005 -0.02499 0.00043 -0.02456 3.13773 D2 -1.05802 -0.00016 -0.02792 0.00043 -0.02749 -1.08551 D3 1.10407 -0.00003 -0.02758 0.00059 -0.02699 1.07708 Item Value Threshold Converged? Maximum Force 0.000236 0.000450 YES RMS Force 0.000147 0.000300 YES Maximum Displacement 0.019930 0.001800 NO RMS Displacement 0.007732 0.001200 NO Predicted change in Energy=-3.296297D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.018467 0.023409 0.508834 2 17 0 -0.651210 1.751279 -0.439417 3 17 0 1.863874 -0.355189 -0.408795 4 17 0 -1.187311 -1.486153 -0.430404 5 7 0 -0.103416 0.222532 2.012710 6 1 0 0.152779 -0.492222 2.680694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 Cl 2.070043 0.000000 3 Cl 2.128048 3.280822 0.000000 4 Cl 2.127709 3.281533 3.254117 0.000000 5 N 1.519378 2.941101 3.172960 3.172261 0.000000 6 H 2.238789 3.926168 3.534341 3.530252 1.011293 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 -0.052531 -0.000962 0.470720 2 17 0 -1.840472 -0.013167 -0.572447 3 17 0 0.991160 1.635101 -0.402546 4 17 0 1.016440 -1.618917 -0.404876 5 7 0 -0.347063 -0.004778 1.961272 6 1 0 0.376229 -0.003423 2.668068 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8322913 1.7951528 1.3440916 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 174.8210472838 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= 1599. 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) = -441.607621288 A.U. after 12 cycles Convg = 0.5135D-08 -V/T = 2.0695 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 561 NPrTT= 1822 LenC2= 562 LenP2D= 1599. 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 -0.000002854 0.000078779 0.000024923 2 17 0.000034032 -0.000087590 0.000015830 3 17 0.000039213 0.000017477 0.000010623 4 17 -0.000073091 -0.000044126 -0.000039279 5 7 -0.000029726 0.000046634 -0.000047198 6 1 0.000032425 -0.000011174 0.000035102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087590 RMS 0.000043716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000090130 RMS 0.000048240 Search for a local minimum. Step number 17 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 8 7 9 10 12 11 13 14 15 16 17 Trust test= 8.26D-01 RLast= 4.58D-02 DXMaxT set to 2.12D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.23963 R2 -0.00340 0.23637 R3 -0.00868 -0.01424 0.20677 R4 0.04740 0.00935 0.02617 0.79941 R5 0.00350 0.00389 0.00915 -0.00945 0.50453 A1 -0.01202 -0.00541 -0.01226 -0.01357 0.00161 A2 -0.00008 0.00559 0.01629 -0.05094 -0.00854 A3 -0.01514 0.00025 -0.00102 0.05828 0.01023 A4 0.00588 0.01091 0.02293 0.03166 0.01446 A5 0.01303 0.00500 0.01288 -0.02568 -0.01028 A6 0.00582 -0.01462 -0.03451 -0.00066 -0.00509 A7 -0.00571 0.00647 0.00536 0.09993 0.02903 D1 -0.00226 0.00160 0.00133 0.00622 0.00311 D2 0.01587 -0.00279 -0.00775 0.00437 -0.00833 D3 -0.01547 0.00462 0.00737 -0.01024 0.00670 A1 A2 A3 A4 A5 A1 0.23671 A2 0.00571 0.23918 A3 -0.01415 -0.00106 0.19739 A4 0.02865 0.00449 0.01322 0.20716 A5 0.00402 -0.00881 0.02293 -0.01321 0.23870 A6 -0.01021 0.00911 0.02758 0.01179 0.00519 A7 0.00257 0.00267 0.00363 0.00102 -0.00158 D1 -0.00757 0.00348 -0.00096 0.00522 -0.00167 D2 -0.00514 0.00316 0.02069 -0.01985 -0.00193 D3 -0.00391 0.00702 -0.01962 0.01716 -0.00238 A6 A7 D1 D2 D3 A6 0.20977 A7 -0.00581 0.06423 D1 0.00178 0.00159 0.03911 D2 0.00034 0.00111 -0.01903 0.05923 D3 0.00376 -0.00243 -0.01246 -0.03781 0.05354 Eigenvalues --- 0.00354 0.04667 0.13605 0.15952 0.16431 Eigenvalues --- 0.18923 0.24206 0.24350 0.24757 0.26639 Eigenvalues --- 0.50883 0.829301000.000001000.000001000.00000 RFO step: Lambda=-2.59131587D-07. Quartic linear search produced a step of -0.15899. Iteration 1 RMS(Cart)= 0.00181375 RMS(Int)= 0.00000460 Iteration 2 RMS(Cart)= 0.00000434 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.91181 -0.00009 -0.00004 -0.00024 -0.00027 3.91154 R2 4.02143 0.00003 -0.00007 0.00014 0.00007 4.02150 R3 4.02079 0.00009 -0.00013 0.00057 0.00045 4.02123 R4 2.87121 -0.00001 0.00010 -0.00016 -0.00006 2.87115 R5 1.91107 0.00005 0.00001 0.00004 0.00005 1.91112 A1 1.79399 -0.00002 0.00034 -0.00010 0.00024 1.79423 A2 1.79474 -0.00005 -0.00011 -0.00049 -0.00059 1.79415 A3 1.90385 0.00001 -0.00020 0.00022 0.00002 1.90386 A4 1.74096 0.00007 -0.00015 0.00038 0.00023 1.74119 A5 2.09391 -0.00005 0.00025 -0.00034 -0.00008 2.09383 A6 2.09347 0.00003 -0.00011 0.00024 0.00013 2.09360 A7 2.14957 0.00000 -0.00022 0.00024 0.00002 2.14958 D1 3.13773 0.00002 0.00390 0.00126 0.00517 -3.14029 D2 -1.08551 -0.00004 0.00437 0.00107 0.00545 -1.08007 D3 1.07708 0.00006 0.00429 0.00157 0.00586 1.08294 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.004691 0.001800 NO RMS Displacement 0.001814 0.001200 NO Predicted change in Energy=-1.317277D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.018935 0.023160 0.508877 2 17 0 -0.651332 1.750948 -0.439438 3 17 0 1.864020 -0.355530 -0.407537 4 17 0 -1.188000 -1.485686 -0.431772 5 7 0 -0.104765 0.222039 2.012705 6 1 0 0.155261 -0.491275 2.680788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 Cl 2.069898 0.000000 3 Cl 2.128084 3.281047 0.000000 4 Cl 2.127945 3.280834 3.254638 0.000000 5 N 1.519348 2.940970 3.172896 3.172568 0.000000 6 H 2.238791 3.926063 3.532144 3.532879 1.011319 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 0.052496 -0.000134 0.470786 2 17 0 1.840221 -0.005029 -0.572524 3 17 0 -1.008242 -1.624601 -0.403674 4 17 0 -0.999142 1.630024 -0.403738 5 7 0 0.347195 -0.000699 1.961279 6 1 0 -0.376028 0.000218 2.668183 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8318583 1.7954747 1.3440791 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 174.8197335620 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= 1599. 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) = -441.607621442 A.U. after 12 cycles Convg = 0.5311D-08 -V/T = 2.0695 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 561 NPrTT= 1822 LenC2= 562 LenP2D= 1599. 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 -0.000003068 0.000044467 -0.000032050 2 17 0.000013875 -0.000044893 0.000000116 3 17 0.000014297 0.000004419 0.000012830 4 17 -0.000029004 -0.000029048 -0.000009231 5 7 0.000011465 0.000031230 0.000006124 6 1 -0.000007566 -0.000006175 0.000022211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044893 RMS 0.000022501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000041131 RMS 0.000021963 Search for a local minimum. Step number 18 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 8 7 9 10 12 11 13 14 15 16 17 18 Trust test= 1.17D+00 RLast= 9.56D-03 DXMaxT set to 2.12D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.22643 R2 -0.00030 0.23603 R3 0.00538 -0.01722 0.19179 R4 0.04868 0.00755 0.02244 0.79425 R5 0.01137 0.00188 0.00050 -0.01227 0.49939 A1 -0.01797 -0.00419 -0.00619 -0.01263 0.00519 A2 -0.00848 0.00714 0.02473 -0.04836 -0.00337 A3 -0.01310 -0.00016 -0.00300 0.05393 0.00841 A4 0.02106 0.00713 0.00688 0.03372 0.00593 A5 0.00452 0.00693 0.02191 -0.02308 -0.00509 A6 0.00980 -0.01491 -0.03840 -0.00383 -0.00769 A7 -0.00597 0.00644 0.00514 0.10121 0.02945 D1 -0.00099 0.00174 0.00057 0.00394 0.00219 D2 0.01445 -0.00300 -0.00737 0.00657 -0.00735 D3 -0.01143 0.00442 0.00424 -0.01424 0.00415 A1 A2 A3 A4 A5 A1 0.23382 A2 0.00215 0.23454 A3 -0.01336 -0.00036 0.19752 A4 0.03574 0.01434 0.01189 0.18924 A5 0.00019 -0.01384 0.02367 -0.00382 0.23355 A6 -0.00859 0.01092 0.02677 0.00679 0.00796 A7 0.00216 0.00272 0.00295 0.00127 -0.00105 D1 -0.00732 0.00351 -0.00057 0.00387 -0.00129 D2 -0.00562 0.00323 0.01980 -0.01836 -0.00193 D3 -0.00248 0.00822 -0.01902 0.01292 -0.00078 A6 A7 D1 D2 D3 A6 0.20962 A7 -0.00569 0.06548 D1 0.00204 0.00111 0.03954 D2 0.00008 0.00202 -0.01954 0.05981 D3 0.00343 -0.00369 -0.01191 -0.03874 0.05427 Eigenvalues --- 0.00352 0.04724 0.13322 0.15264 0.15958 Eigenvalues --- 0.17604 0.22450 0.24259 0.24749 0.26085 Eigenvalues --- 0.50248 0.823331000.000001000.000001000.00000 RFO step: Lambda=-5.14152300D-08. Quartic linear search produced a step of -0.09410. Iteration 1 RMS(Cart)= 0.00040836 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.91154 -0.00004 0.00003 -0.00022 -0.00019 3.91135 R2 4.02150 0.00001 -0.00001 0.00006 0.00006 4.02155 R3 4.02123 0.00004 -0.00004 0.00026 0.00022 4.02145 R4 2.87115 0.00003 0.00001 0.00001 0.00002 2.87117 R5 1.91112 0.00003 0.00000 0.00005 0.00005 1.91116 A1 1.79423 0.00000 -0.00002 -0.00011 -0.00013 1.79409 A2 1.79415 -0.00001 0.00006 -0.00008 -0.00002 1.79413 A3 1.90386 0.00001 0.00000 0.00005 0.00005 1.90392 A4 1.74119 0.00003 -0.00002 0.00019 0.00017 1.74136 A5 2.09383 -0.00003 0.00001 -0.00017 -0.00016 2.09367 A6 2.09360 0.00000 -0.00001 0.00009 0.00008 2.09368 A7 2.14958 0.00001 0.00000 -0.00001 -0.00001 2.14957 D1 -3.14029 0.00000 -0.00049 -0.00081 -0.00129 -3.14158 D2 -1.08007 -0.00002 -0.00051 -0.00103 -0.00154 -1.08161 D3 1.08294 0.00001 -0.00055 -0.00081 -0.00136 1.08158 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.000956 0.001800 YES RMS Displacement 0.000408 0.001200 YES Predicted change in Energy=-2.556296D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0699 -DE/DX = 0.0 ! ! R2 R(1,3) 2.1281 -DE/DX = 0.0 ! ! R3 R(1,4) 2.1279 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5193 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0113 -DE/DX = 0.0 ! ! A1 A(2,1,3) 102.8016 -DE/DX = 0.0 ! ! A2 A(2,1,4) 102.7971 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.0834 -DE/DX = 0.0 ! ! A4 A(3,1,4) 99.7628 -DE/DX = 0.0 ! ! A5 A(3,1,5) 119.9674 -DE/DX = 0.0 ! ! A6 A(4,1,5) 119.9543 -DE/DX = 0.0 ! ! A7 A(1,5,6) 123.162 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -179.9253 -DE/DX = 0.0 ! ! D2 D(3,1,5,6) -61.8833 -DE/DX = 0.0 ! ! D3 D(4,1,5,6) 62.048 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.018935 0.023160 0.508877 2 17 0 -0.651332 1.750948 -0.439438 3 17 0 1.864020 -0.355530 -0.407537 4 17 0 -1.188000 -1.485686 -0.431772 5 7 0 -0.104765 0.222039 2.012705 6 1 0 0.155261 -0.491275 2.680788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 Cl 2.069898 0.000000 3 Cl 2.128084 3.281047 0.000000 4 Cl 2.127945 3.280834 3.254638 0.000000 5 N 1.519348 2.940970 3.172896 3.172568 0.000000 6 H 2.238791 3.926063 3.532144 3.532879 1.011319 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 0.052496 -0.000134 0.470786 2 17 0 1.840221 -0.005029 -0.572524 3 17 0 -1.008242 -1.624601 -0.403674 4 17 0 -0.999142 1.630024 -0.403738 5 7 0 0.347195 -0.000699 1.961279 6 1 0 -0.376028 0.000218 2.668183 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8318583 1.7954747 1.3440791 ********************************************************************** 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 -- -77.24501 -14.33338 -6.72986 -4.89256 -4.89115 Alpha occ. eigenvalues -- -4.88866 -0.95619 -0.87497 -0.86373 -0.85334 Alpha occ. eigenvalues -- -0.63148 -0.53028 -0.48149 -0.48027 -0.38913 Alpha occ. eigenvalues -- -0.38420 -0.38407 -0.36559 -0.35973 -0.34678 Alpha occ. eigenvalues -- -0.33150 -0.31355 Alpha virt. eigenvalues -- -0.12534 -0.03625 -0.01317 0.02731 0.09604 Alpha virt. eigenvalues -- 0.13849 0.14678 0.21373 0.31904 0.40864 Alpha virt. eigenvalues -- 0.49962 0.52559 0.59340 0.61237 0.62141 Alpha virt. eigenvalues -- 0.63568 0.64933 0.67768 0.67967 0.70638 Alpha virt. eigenvalues -- 0.72611 0.74619 0.77160 0.78965 0.82653 Alpha virt. eigenvalues -- 0.83991 0.98538 1.03136 1.29989 1.39415 Alpha virt. eigenvalues -- 1.40558 1.42075 1.51252 1.82318 2.09028 Alpha virt. eigenvalues -- 2.18364 2.33756 2.43873 2.66766 2.92290 Alpha virt. eigenvalues -- 3.69390 3.86238 4.44663 6.58986 7.60100 Alpha virt. eigenvalues -- 7.65909 9.70876 13.65472 13.68062 13.87278 Alpha virt. eigenvalues -- 35.39119 162.78251 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 13.326296 0.253243 0.200355 0.200375 0.534069 -0.044195 2 Cl 0.253243 6.924682 -0.039965 -0.040003 -0.051811 -0.000610 3 Cl 0.200355 -0.039965 7.025739 -0.043637 -0.036237 -0.002312 4 Cl 0.200375 -0.040003 -0.043637 7.025694 -0.036272 -0.002313 5 N 0.534069 -0.051811 -0.036237 -0.036272 6.756068 0.375820 6 H -0.044195 -0.000610 -0.002312 -0.002313 0.375820 0.408506 Mulliken atomic charges: 1 1 P 0.529858 2 Cl -0.045536 3 Cl -0.103942 4 Cl -0.103846 5 N -0.541637 6 H 0.265103 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 P 0.529858 2 Cl -0.045536 3 Cl -0.103942 4 Cl -0.103846 5 N -0.276534 6 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 544.8954 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9187 Y= 0.0010 Z= 0.8827 Tot= 1.2740 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.3592 YY= -57.4233 ZZ= -53.0343 XY= -0.0028 XZ= -4.3390 YZ= 0.0064 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7536 YY= -1.8177 ZZ= 2.5713 XY= -0.0028 XZ= -4.3390 YZ= 0.0064 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0194 YYY= -0.0037 ZZZ= 3.6153 XYY= 0.5372 XXY= 0.0032 XXZ= -3.8886 XZZ= -10.0075 YZZ= 0.0127 YYZ= -3.4952 XYZ= 0.0028 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -442.5061 YYYY= -438.0170 ZZZZ= -240.6189 XXXY= -0.0104 XXXZ= -10.5223 YYYX= -0.0123 YYYZ= -0.0175 ZZZX= -28.6764 ZZZY= 0.0373 XXYY= -146.6878 XXZZ= -121.2553 YYZZ= -121.9710 XXYZ= 0.0353 YYXZ= 1.5303 ZZXY= -0.0037 N-N= 1.748197335620D+02 E-N=-1.380056994083D+03 KE= 4.129127971437D+02 1|1|UNPC-UNK|FOpt|RB3LYP|Gen|Cl3H1N1P1|PCUSER|11-Mar-2011|0||# opt b3l yp/gen geom=connectivity gfinput pseudo=cards||PCl3NH bent optimisatio n||0,1|P,-0.0189345754,0.0231601403,0.5088769063|Cl,-0.6513324885,1.75 0948155,-0.4394377803|Cl,1.8640201179,-0.3555300923,-0.4075374741|Cl,- 1.1880004146,-1.4856858992,-0.4317717918|N,-0.1047645011,0.2220385043, 2.0127046298|H,0.1552614918,-0.491274828,2.68078822||Version=IA32W-G03 RevE.01|State=1-A|HF=-441.6076214|RMSD=5.311e-009|RMSF=2.250e-005|Ther mal=0.|Dipole=0.1299497,-0.3561731,0.3278779|PG=C01 [X(Cl3H1N1P1)]||@ CHINESE FORTUNE COOKIE OF JAN 1 1967 SAY.... ALL THINGS ARE DIFFICULT BEFORE THEY ARE EASY. WE LEARN SO LITTLE AND FORGET SO MUCH. YOU WILL OVERCOME OBSTACLES TO ACHIEVE SUCCESS. AH SO. Job cpu time: 0 days 0 hours 4 minutes 4.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Fri Mar 11 17:53:32 2011.