Entering Link 1 = C:\G03W\l1.exe PID= 2896. 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 14-Mar-2011 ****************************************** %chk=H:\Lab Reports\Year 3\Computational\3rdyearlab\Mini Project\molecule 2\chk. chk ------------------------------------------------------- # freq b3lyp/gen geom=connectivity pseudo=cards gfinput ------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/17=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; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; --------------- PCL32NPCl3 freq --------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 P 1.54696 0.00016 0.00002 N 0.00005 0.00022 -0.00056 P -1.54689 -0.0001 -0.00026 Cl 2.31356 -1.44461 1.22646 Cl 2.31376 1.78469 0.63747 Cl 2.314 -0.34017 -1.86401 Cl -2.31325 0.31738 1.86817 Cl -2.31384 -1.77688 -0.65902 Cl -2.31432 1.45943 -1.20863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.546963 0.000162 0.000016 2 7 0 0.000050 0.000222 -0.000562 3 15 0 -1.546885 -0.000097 -0.000261 4 17 0 2.313558 -1.444607 1.226463 5 17 0 2.313757 1.784688 0.637472 6 17 0 2.314001 -0.340165 -1.864008 7 17 0 -2.313246 0.317382 1.868169 8 17 0 -2.313838 -1.776880 -0.659017 9 17 0 -2.314321 1.459432 -1.208634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 N 1.546913 0.000000 3 P 3.093848 1.546935 0.000000 4 Cl 2.044309 2.990893 4.300521 0.000000 5 Cl 2.044225 2.990760 4.300781 3.282569 0.000000 6 Cl 2.044200 2.990429 4.300656 3.281890 3.282134 7 Cl 4.300214 2.990666 2.044293 4.992365 5.007670 8 Cl 4.300929 2.990942 2.044293 5.007817 5.981662 9 Cl 4.301141 2.990827 2.044345 5.981672 4.993296 6 7 8 9 6 Cl 0.000000 7 Cl 5.981047 0.000000 8 Cl 4.993300 3.282164 0.000000 9 Cl 5.008935 3.281920 3.282651 0.000000 Stoichiometry Cl6NP2(1+) Framework group C1[X(Cl6NP2)] Deg. of freedom 21 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 1.546963 0.000162 0.000016 2 7 0 0.000050 0.000222 -0.000562 3 15 0 -1.546885 -0.000097 -0.000261 4 17 0 2.313558 -1.444607 1.226463 5 17 0 2.313757 1.784688 0.637472 6 17 0 2.314001 -0.340165 -1.864008 7 17 0 -2.313246 0.317382 1.868169 8 17 0 -2.313838 -1.776880 -0.659017 9 17 0 -2.314321 1.459432 -1.208634 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6707646 0.3066397 0.3066044 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 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 **** 3 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 **** 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 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 **** 6 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 **** 7 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 **** 8 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 **** 9 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 **** =================================================================================================================================== Pseudopotential Parameters =================================================================================================================================== Center Atomic Valence Angular Power Coordinates Number Number Electrons Momentum of R Exponent Coefficient X Y Z =================================================================================================================================== 1 15 2.923336 0.000306 0.000031 No pseudopotential on this center. 2 7 0.000094 0.000420 -0.001061 No pseudopotential on this center. 3 15 -2.923189 -0.000183 -0.000493 No pseudopotential on this center. 4 17 7 4.371991 -2.729911 2.317680 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 17 7 4.372367 3.372572 1.204648 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 6 17 7 4.372828 -0.642818 -3.522464 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 7 17 7 -4.371402 0.599765 3.530328 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 8 17 7 -4.372520 -3.357816 -1.245361 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 9 17 7 -4.373433 2.757927 -2.283987 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 =================================================================================================================================== There are 118 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. 118 basis functions, 196 primitive gaussians, 121 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 494.4573920158 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1431 NPrTT= 4545 LenC2= 1408 LenP2D= 3662. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 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) (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) (A) (A) (A) (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. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 3 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -826.978177958 A.U. after 12 cycles Convg = 0.7185D-08 -V/T = 2.0744 S**2 = 0.0000 Range of M.O.s used for correlation: 1 118 NBasis= 118 NAE= 39 NBE= 39 NFC= 0 NFV= 0 NROrb= 118 NOA= 39 NOB= 39 NVA= 79 NVB= 79 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1431 NPrTT= 4545 LenC2= 1408 LenP2D= 3662. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. DoAtom=TTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 30 IRICut= 30 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 30 degrees of freedom in the 1st order CPHF. 27 vectors were produced by pass 0. AX will form 27 AO Fock derivatives at one time. 27 vectors were produced by pass 1. 27 vectors were produced by pass 2. 27 vectors were produced by pass 3. 27 vectors were produced by pass 4. 27 vectors were produced by pass 5. 9 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 1.81D-15 Conv= 1.00D-12. Inverted reduced A of dimension 174 with in-core refinement. Isotropic polarizability for W= 0.000000 97.05 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (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 -- -77.45480 -77.45480 -14.54025 -6.93675 -6.93664 Alpha occ. eigenvalues -- -5.09867 -5.09867 -5.09866 -5.09866 -5.09705 Alpha occ. eigenvalues -- -5.09705 -1.17991 -1.12684 -1.06601 -1.04702 Alpha occ. eigenvalues -- -1.04699 -1.04611 -1.04608 -0.90037 -0.76476 Alpha occ. eigenvalues -- -0.72084 -0.68532 -0.68530 -0.65810 -0.65807 Alpha occ. eigenvalues -- -0.56925 -0.56711 -0.56709 -0.55645 -0.55644 Alpha occ. eigenvalues -- -0.55510 -0.55084 -0.55082 -0.53142 -0.53139 Alpha occ. eigenvalues -- -0.51943 -0.51914 -0.51001 -0.50999 Alpha virt. eigenvalues -- -0.29926 -0.27715 -0.23823 -0.23816 -0.15362 Alpha virt. eigenvalues -- -0.14941 -0.14932 -0.09051 -0.04649 -0.04639 Alpha virt. eigenvalues -- -0.00397 0.01745 0.03712 0.03732 0.16982 Alpha virt. eigenvalues -- 0.28705 0.28705 0.32520 0.32524 0.33135 Alpha virt. eigenvalues -- 0.39734 0.39739 0.39878 0.39881 0.47340 Alpha virt. eigenvalues -- 0.47382 0.51314 0.51321 0.52366 0.52374 Alpha virt. eigenvalues -- 0.53925 0.53930 0.57064 0.57065 0.58235 Alpha virt. eigenvalues -- 0.58611 0.58659 0.59661 0.62491 0.62496 Alpha virt. eigenvalues -- 0.65775 0.65782 0.69879 0.69882 0.70278 Alpha virt. eigenvalues -- 0.79862 0.86800 1.02438 1.22840 1.22847 Alpha virt. eigenvalues -- 1.23449 1.30567 1.30579 1.31783 1.71435 Alpha virt. eigenvalues -- 1.71437 1.96984 1.96985 2.68919 3.52003 Alpha virt. eigenvalues -- 3.52006 3.97425 6.24637 6.71980 7.68141 Alpha virt. eigenvalues -- 7.68204 8.40290 8.40631 9.37497 10.39451 Alpha virt. eigenvalues -- 13.47382 13.47388 13.52178 13.52191 13.60490 Alpha virt. eigenvalues -- 13.70445 35.09456 162.45764 162.83025 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 13.333685 0.345625 -0.120397 0.282138 0.282143 0.282258 2 N 0.345625 7.231404 0.345627 -0.047455 -0.047459 -0.047516 3 P -0.120397 0.345627 13.333681 -0.003569 -0.003567 -0.003575 4 Cl 0.282138 -0.047455 -0.003569 6.774416 -0.038369 -0.038433 5 Cl 0.282143 -0.047459 -0.003567 -0.038369 6.774269 -0.038411 6 Cl 0.282258 -0.047516 -0.003575 -0.038433 -0.038411 6.774353 7 Cl -0.003574 -0.047492 0.282213 0.000059 0.000055 -0.000007 8 Cl -0.003567 -0.047441 0.282120 0.000055 -0.000007 0.000059 9 Cl -0.003570 -0.047463 0.282143 -0.000007 0.000059 0.000054 7 8 9 1 P -0.003574 -0.003567 -0.003570 2 N -0.047492 -0.047441 -0.047463 3 P 0.282213 0.282120 0.282143 4 Cl 0.000059 0.000055 -0.000007 5 Cl 0.000055 -0.000007 0.000059 6 Cl -0.000007 0.000059 0.000054 7 Cl 6.774444 -0.038408 -0.038432 8 Cl -0.038408 6.774297 -0.038364 9 Cl -0.038432 -0.038364 6.774403 Mulliken atomic charges: 1 1 P 0.605260 2 N -0.637829 3 P 0.605324 4 Cl 0.071164 5 Cl 0.071287 6 Cl 0.071219 7 Cl 0.071142 8 Cl 0.071257 9 Cl 0.071176 Sum of Mulliken charges= 1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 P 0.605260 2 N -0.637829 3 P 0.605324 4 Cl 0.071164 5 Cl 0.071287 6 Cl 0.071219 7 Cl 0.071142 8 Cl 0.071257 9 Cl 0.071176 Sum of Mulliken charges= 1.00000 APT atomic charges: 1 1 P 2.667886 2 N -2.023542 3 P 2.667747 4 Cl -0.385347 5 Cl -0.385366 6 Cl -0.385373 7 Cl -0.385402 8 Cl -0.385338 9 Cl -0.385266 Sum of APT charges= 1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 P 2.667886 2 N -2.023542 3 P 2.667747 4 Cl -0.385347 5 Cl -0.385366 6 Cl -0.385373 7 Cl -0.385402 8 Cl -0.385338 9 Cl -0.385266 Sum of APT charges= 1.00000 Electronic spatial extent (au): = 1795.7154 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0006 Y= -0.0002 Z= 0.0000 Tot= 0.0006 Quadrupole moment (field-independent basis, Debye-Ang): XX= -79.0609 YY= -93.4873 ZZ= -93.4967 XY= 0.0042 XZ= 0.0049 YZ= 0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.6207 YY= -4.8057 ZZ= -4.8151 XY= 0.0042 XZ= 0.0049 YZ= 0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0045 YYY= 0.1476 ZZZ= 0.0894 XYY= -0.0022 XXY= 0.0023 XXZ= -0.0095 XZZ= 0.0033 YZZ= -0.1493 YYZ= -0.0845 XYZ= 0.0024 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2592.1704 YYYY= -801.2617 ZZZZ= -800.9904 XXXY= 0.0168 XXXZ= 0.0335 YYYX= 14.9076 YYYZ= -0.0034 ZZZX= -25.8252 ZZZY= 0.0125 XXYY= -543.7516 XXZZ= -543.7702 YYZZ= -267.0509 XXYZ= -0.0002 YYXZ= 25.8365 ZZXY= -14.8938 N-N= 4.944573920158D+02 E-N=-2.903590902078D+03 KE= 7.697129495939D+02 Exact polarizability: 102.376 0.000 94.401 0.006 -0.001 94.359 Approx polarizability: 125.639 -0.004 155.222 0.015 -0.002 155.117 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1431 NPrTT= 4545 LenC2= 1431 LenP2D= 4386. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Full mass-weighted force constant matrix: Low frequencies --- -6.5035 -5.8626 -4.7676 -0.0009 0.0016 0.0021 Low frequencies --- 5.5524 32.4549 34.3002 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 64.1413252 34.2786349 34.2979774 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -5.8097 32.4548 34.2995 Red. masses -- 34.9603 28.8198 28.8819 Frc consts -- 0.0007 0.0179 0.0200 IR Inten -- 0.0001 0.0543 0.0583 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 -0.11 0.07 0.00 0.07 0.11 2 7 0.00 0.02 0.01 0.00 -0.45 0.29 0.00 0.29 0.45 3 15 0.00 0.00 0.00 0.00 -0.11 0.07 0.00 0.07 0.11 4 17 -0.01 -0.27 -0.31 0.46 0.06 -0.05 0.06 -0.03 -0.05 5 17 0.02 -0.14 0.38 -0.28 0.06 -0.03 0.37 -0.04 -0.07 6 17 -0.01 0.40 -0.07 -0.18 0.06 -0.04 -0.43 -0.05 -0.06 7 17 -0.01 0.40 -0.07 -0.19 0.06 -0.04 -0.43 -0.05 -0.06 8 17 0.02 -0.14 0.38 -0.28 0.06 -0.03 0.37 -0.04 -0.07 9 17 -0.01 -0.26 -0.32 0.46 0.06 -0.05 0.05 -0.03 -0.05 4 5 6 A A A Frequencies -- 139.5631 139.8620 151.3813 Red. masses -- 34.8643 34.8628 34.9427 Frc consts -- 0.4001 0.4018 0.4718 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.11 0.00 0.12 0.00 0.06 0.00 0.00 2 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 15 0.00 0.00 -0.11 0.00 -0.12 0.00 -0.06 0.00 0.00 4 17 0.28 0.20 0.19 -0.33 0.12 0.20 0.39 0.09 -0.08 5 17 0.15 -0.13 0.31 0.42 0.00 -0.13 0.39 -0.11 -0.04 6 17 -0.43 -0.07 -0.04 -0.07 0.35 -0.07 0.39 0.02 0.12 7 17 0.44 0.06 0.04 0.06 -0.35 0.07 -0.39 -0.02 -0.12 8 17 -0.16 0.13 -0.31 -0.41 0.00 0.14 -0.39 0.11 0.04 9 17 -0.27 -0.20 -0.20 0.34 -0.12 -0.20 -0.39 -0.09 0.08 7 8 9 A A A Frequencies -- 177.0718 177.5395 231.2136 Red. masses -- 30.7502 30.7334 34.1235 Frc consts -- 0.5681 0.5708 1.0748 IR Inten -- 1.3191 1.3013 0.0000 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.03 -0.18 0.00 -0.18 -0.03 0.00 0.03 -0.32 2 7 0.00 0.06 -0.43 0.00 -0.43 -0.06 0.00 0.00 0.00 3 15 0.00 0.03 -0.18 0.00 -0.18 -0.03 0.00 -0.03 0.32 4 17 0.09 0.32 0.09 -0.08 0.08 0.34 -0.17 0.32 -0.01 5 17 0.02 -0.18 0.37 0.12 -0.20 -0.16 -0.06 -0.18 0.24 6 17 -0.11 -0.17 -0.21 -0.04 0.37 -0.15 0.22 -0.14 -0.32 7 17 -0.11 -0.16 -0.21 -0.03 0.38 -0.14 -0.22 0.13 0.32 8 17 0.02 -0.19 0.36 0.12 -0.20 -0.17 0.06 0.18 -0.23 9 17 0.09 0.32 0.10 -0.08 0.07 0.34 0.16 -0.32 0.00 10 11 12 A A A Frequencies -- 231.5555 247.1308 341.7235 Red. masses -- 34.1251 31.1382 17.4920 Frc consts -- 1.0780 1.1205 1.2035 IR Inten -- 0.0000 39.8022 14.6769 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.32 0.03 0.39 0.00 0.00 0.00 -0.03 0.01 2 7 0.00 0.00 0.00 0.36 0.00 0.00 0.00 0.82 -0.40 3 15 0.00 -0.32 -0.03 0.39 0.00 0.00 0.00 -0.03 0.01 4 17 -0.16 0.05 -0.32 -0.14 -0.21 0.18 0.15 -0.11 0.12 5 17 0.22 0.30 0.18 -0.14 0.26 0.09 -0.11 -0.09 -0.08 6 17 -0.06 -0.26 0.15 -0.14 -0.05 -0.27 -0.04 0.07 0.03 7 17 0.06 0.26 -0.14 -0.14 -0.05 -0.27 -0.04 0.07 0.04 8 17 -0.22 -0.29 -0.19 -0.14 0.26 0.10 -0.10 -0.09 -0.08 9 17 0.16 -0.06 0.32 -0.14 -0.21 0.18 0.15 -0.12 0.11 13 14 15 A A A Frequencies -- 342.2730 348.1635 429.3914 Red. masses -- 17.4695 34.8464 30.9574 Frc consts -- 1.2058 2.4887 3.3630 IR Inten -- 14.5676 0.0003 144.2859 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 -0.01 -0.03 -0.12 0.00 0.00 0.40 0.00 0.00 2 7 0.00 0.40 0.82 0.00 0.00 0.01 0.36 0.00 0.00 3 15 0.00 -0.01 -0.03 0.12 0.00 0.00 0.40 0.00 0.00 4 17 -0.04 0.07 0.02 -0.11 0.30 -0.25 -0.14 0.20 -0.17 5 17 -0.11 -0.13 0.00 -0.11 -0.36 -0.13 -0.14 -0.25 -0.09 6 17 0.15 -0.01 -0.16 -0.11 0.07 0.38 -0.14 0.05 0.26 7 17 0.15 -0.01 -0.16 0.11 -0.06 -0.38 -0.14 0.04 0.26 8 17 -0.11 -0.13 0.00 0.11 0.36 0.13 -0.14 -0.25 -0.09 9 17 -0.04 0.07 0.02 0.11 -0.30 0.25 -0.14 0.20 -0.17 16 17 18 A A A Frequencies -- 555.0816 555.3007 579.2853 Red. masses -- 32.0929 32.0928 29.7693 Frc consts -- 5.8260 5.8306 5.8858 IR Inten -- 0.0006 0.0003 354.3920 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 -0.32 0.50 0.00 0.50 0.33 0.00 -0.36 0.44 2 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.22 -0.27 3 15 0.00 0.33 -0.50 0.00 -0.50 -0.33 0.00 -0.36 0.44 4 17 -0.09 0.20 -0.18 0.03 -0.08 0.03 -0.08 0.19 -0.17 5 17 0.02 0.07 -0.01 -0.10 -0.26 -0.10 0.03 0.09 0.00 6 17 0.07 -0.02 -0.21 0.07 -0.06 -0.19 0.05 -0.01 -0.17 7 17 -0.07 0.02 0.21 -0.07 0.05 0.19 0.06 -0.01 -0.17 8 17 -0.02 -0.07 0.01 0.10 0.26 0.10 0.03 0.09 0.00 9 17 0.09 -0.21 0.18 -0.03 0.08 -0.03 -0.08 0.19 -0.17 19 20 21 A A A Frequencies -- 579.5177 786.1054 1484.0118 Red. masses -- 29.7641 31.0904 15.3893 Frc consts -- 5.8895 11.3198 19.9684 IR Inten -- 354.4271 0.0000 2090.0245 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.44 0.36 0.70 0.00 0.00 -0.20 0.00 0.00 2 7 0.00 -0.27 -0.22 0.00 0.00 0.00 0.96 0.00 0.00 3 15 0.00 0.44 0.36 -0.70 0.00 0.00 -0.20 0.00 0.00 4 17 0.02 -0.06 0.01 -0.05 0.04 -0.03 0.00 0.00 0.00 5 17 -0.08 -0.23 -0.09 -0.05 -0.05 -0.02 0.00 0.00 0.00 6 17 0.06 -0.06 -0.19 -0.05 0.01 0.05 0.00 0.00 0.00 7 17 0.06 -0.05 -0.19 0.05 -0.01 -0.05 0.00 0.00 0.00 8 17 -0.08 -0.23 -0.09 0.05 0.05 0.02 0.00 0.00 0.00 9 17 0.02 -0.06 0.01 0.05 -0.04 0.03 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 15 and mass 30.97376 Atom 2 has atomic number 7 and mass 14.00307 Atom 3 has atomic number 15 and mass 30.97376 Atom 4 has atomic number 17 and mass 34.96885 Atom 5 has atomic number 17 and mass 34.96885 Atom 6 has atomic number 17 and mass 34.96885 Atom 7 has atomic number 17 and mass 34.96885 Atom 8 has atomic number 17 and mass 34.96885 Atom 9 has atomic number 17 and mass 34.96885 Molecular mass: 285.76372 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 2690.573145885.543685886.22120 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 -0.00001 Z 0.00000 0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.03219 0.01472 0.01471 Rotational constants (GHZ): 0.67076 0.30664 0.30660 1 imaginary frequencies ignored. Zero-point vibrational energy 45236.3 (Joules/Mol) 10.81175 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 46.70 49.35 200.80 201.23 217.80 (Kelvin) 254.77 255.44 332.66 333.16 355.57 491.66 492.45 500.93 617.80 798.64 798.95 833.46 833.80 1131.03 2135.16 Zero-point correction= 0.017230 (Hartree/Particle) Thermal correction to Energy= 0.028667 Thermal correction to Enthalpy= 0.029611 Thermal correction to Gibbs Free Energy= -0.023683 Sum of electronic and zero-point Energies= -826.960948 Sum of electronic and thermal Energies= -826.949511 Sum of electronic and thermal Enthalpies= -826.948567 Sum of electronic and thermal Free Energies= -827.001861 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 17.989 36.080 112.168 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.848 Rotational 0.889 2.981 32.899 Vibrational 16.211 30.118 36.420 Vibration 1 0.594 1.983 5.673 Vibration 2 0.594 1.983 5.564 Vibration 3 0.615 1.914 2.810 Vibration 4 0.615 1.913 2.806 Vibration 5 0.619 1.901 2.655 Vibration 6 0.628 1.871 2.359 Vibration 7 0.628 1.870 2.354 Vibration 8 0.653 1.793 1.870 Vibration 9 0.653 1.793 1.867 Vibration 10 0.661 1.768 1.751 Vibration 11 0.721 1.592 1.204 Vibration 12 0.721 1.591 1.202 Vibration 13 0.726 1.579 1.174 Vibration 14 0.791 1.406 0.861 Vibration 15 0.911 1.129 0.534 Vibration 16 0.911 1.128 0.533 Vibration 17 0.936 1.076 0.487 Vibration 18 0.936 1.076 0.486 Q Log10(Q) Ln(Q) Total Bot 0.782723D+11 10.893608 25.083460 Total V=0 0.658663D+19 18.818664 43.331574 Vib (Bot) 0.119279D-03 -3.923438 -9.034049 Vib (Bot) 1 0.637850D+01 0.804719 1.852933 Vib (Bot) 2 0.603475D+01 0.780659 1.797534 Vib (Bot) 3 0.145712D+01 0.163494 0.376460 Vib (Bot) 4 0.145388D+01 0.162530 0.374239 Vib (Bot) 5 0.133892D+01 0.126756 0.291865 Vib (Bot) 6 0.113543D+01 0.055159 0.127009 Vib (Bot) 7 0.113226D+01 0.053945 0.124212 Vib (Bot) 8 0.851393D+00 -0.069870 -0.160881 Vib (Bot) 9 0.850008D+00 -0.070577 -0.162510 Vib (Bot) 10 0.790819D+00 -0.101923 -0.234686 Vib (Bot) 11 0.542785D+00 -0.265372 -0.611042 Vib (Bot) 12 0.541725D+00 -0.266221 -0.612997 Vib (Bot) 13 0.530553D+00 -0.275272 -0.633836 Vib (Bot) 14 0.405973D+00 -0.391502 -0.901468 Vib (Bot) 15 0.281339D+00 -0.550770 -1.268195 Vib (Bot) 16 0.281168D+00 -0.551034 -1.268802 Vib (Bot) 17 0.263240D+00 -0.579648 -1.334688 Vib (Bot) 18 0.263073D+00 -0.579923 -1.335322 Vib (V=0) 0.100373D+05 4.001617 9.214065 Vib (V=0) 1 0.689807D+01 0.838728 1.931242 Vib (V=0) 2 0.655542D+01 0.816601 1.880293 Vib (V=0) 3 0.204052D+01 0.309740 0.713203 Vib (V=0) 4 0.203746D+01 0.309089 0.711704 Vib (V=0) 5 0.192924D+01 0.285385 0.657124 Vib (V=0) 6 0.174064D+01 0.240710 0.554255 Vib (V=0) 7 0.173774D+01 0.239985 0.552586 Vib (V=0) 8 0.148736D+01 0.172415 0.396999 Vib (V=0) 9 0.148616D+01 0.172066 0.396196 Vib (V=0) 10 0.143563D+01 0.157041 0.361601 Vib (V=0) 11 0.123798D+01 0.092714 0.213482 Vib (V=0) 12 0.123720D+01 0.092440 0.212852 Vib (V=0) 13 0.122903D+01 0.089563 0.206226 Vib (V=0) 14 0.114406D+01 0.058449 0.134584 Vib (V=0) 15 0.107372D+01 0.030890 0.071127 Vib (V=0) 16 0.107363D+01 0.030856 0.071049 Vib (V=0) 17 0.106506D+01 0.027375 0.063033 Vib (V=0) 18 0.106498D+01 0.027343 0.062960 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.189874D+09 8.278466 19.061872 Rotational 0.345605D+07 6.538580 15.055638 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000001868 -0.000044391 -0.000076699 2 7 -0.000034592 -0.000009409 0.000006867 3 15 -0.000000152 0.000054070 0.000069770 4 17 0.000003360 0.000054184 0.000014405 5 17 -0.000017428 -0.000021567 0.000020261 6 17 0.000006321 0.000038599 -0.000022579 7 17 0.000008322 -0.000041815 0.000007066 8 17 0.000030128 0.000038816 -0.000018177 9 17 0.000005910 -0.000068487 -0.000000913 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076699 RMS 0.000034797 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 P -0.000002( 1) -0.000044( 10) -0.000077( 19) 2 N -0.000035( 2) -0.000009( 11) 0.000007( 20) 3 P 0.000000( 3) 0.000054( 12) 0.000070( 21) 4 Cl 0.000003( 4) 0.000054( 13) 0.000014( 22) 5 Cl -0.000017( 5) -0.000022( 14) 0.000020( 23) 6 Cl 0.000006( 6) 0.000039( 15) -0.000023( 24) 7 Cl 0.000008( 7) -0.000042( 16) 0.000007( 25) 8 Cl 0.000030( 8) 0.000039( 17) -0.000018( 26) 9 Cl 0.000006( 9) -0.000068( 18) -0.000001( 27) ------------------------------------------------------------------------ Internal Forces: Max 0.000076699 RMS 0.000034797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.00004 0.00116 0.00130 0.02568 0.02579 Eigenvalues --- 0.03030 0.03650 0.03667 0.06874 0.06895 Eigenvalues --- 0.07143 0.09153 0.09167 0.15984 0.21925 Eigenvalues --- 0.37075 0.37104 0.38771 0.38800 0.72750 Eigenvalues --- 1.39106 Eigenvalue 1 out of range, new value = 0.000045 Eigenvector: 1 X1 0.00000 Y1 0.00253 Z1 0.00138 X2 0.00001 Y2 0.01612 Z2 0.00829 X3 -0.00002 Y3 0.00269 Z3 0.00148 X4 -0.00586 Y4 -0.26778 Z4 -0.31339 X5 0.01649 Y5 -0.14114 Z5 0.38252 X6 -0.01052 Y6 0.39694 Z6 -0.07539 X7 -0.01049 Y7 0.39780 Z7 -0.07034 X8 0.01657 Y8 -0.14559 Z8 0.38082 X9 -0.00617 Y9 -0.26399 Z9 -0.31671 Angle between quadratic step and forces= 87.37 degrees. Linear search not attempted -- first point. TrRot= -0.000006 -0.000034 -0.000001 -0.000003 0.000008 -0.000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.92334 0.00000 0.00000 -0.00010 -0.00011 2.92323 Y1 0.00031 -0.00004 0.00000 -0.00070 -0.00075 -0.00045 Z1 0.00003 -0.00008 0.00000 -0.00051 -0.00054 -0.00051 X2 0.00009 -0.00003 0.00000 -0.00008 -0.00009 0.00001 Y2 0.00042 -0.00001 0.00000 -0.00222 -0.00225 -0.00183 Z2 -0.00106 0.00001 0.00000 0.00009 0.00009 -0.00098 X3 -2.92319 0.00000 0.00000 -0.00001 -0.00002 -2.92321 Y3 -0.00018 0.00005 0.00000 0.00005 0.00003 -0.00015 Z3 -0.00049 0.00007 0.00000 0.00049 0.00051 0.00002 X4 4.37199 0.00000 0.00000 0.00131 0.00131 4.37330 Y4 -2.72991 0.00005 0.00000 0.01660 0.01654 -2.71337 Z4 2.31768 0.00001 0.00000 0.01876 0.01873 2.33641 X5 4.37237 -0.00002 0.00000 -0.00195 -0.00193 4.37044 Y5 3.37257 -0.00002 0.00000 0.00783 0.00777 3.38035 Z5 1.20465 0.00002 0.00000 -0.02209 -0.02213 1.18252 X6 4.37283 0.00001 0.00000 0.00038 0.00034 4.37317 Y6 -0.64282 0.00004 0.00000 -0.02253 -0.02259 -0.66541 Z6 -3.52246 -0.00002 0.00000 0.00373 0.00370 -3.51877 X7 -4.37140 0.00001 0.00000 0.00050 0.00053 -4.37088 Y7 0.59977 -0.00004 0.00000 -0.02315 -0.02315 0.57661 Z7 3.53033 0.00001 0.00000 0.00448 0.00452 3.53484 X8 -4.37252 0.00003 0.00000 -0.00157 -0.00161 -4.37413 Y8 -3.35782 0.00004 0.00000 0.00953 0.00952 -3.34829 Z8 -1.24536 -0.00002 0.00000 -0.02269 -0.02266 -1.26802 X9 -4.37343 0.00001 0.00000 0.00158 0.00157 -4.37186 Y9 2.75793 -0.00007 0.00000 0.01489 0.01488 2.77281 Z9 -2.28399 0.00000 0.00000 0.01775 0.01778 -2.26620 Item Value Threshold Converged? 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Job cpu time: 0 days 0 hours 5 minutes 34.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 03 at Mon Mar 14 11:30:41 2011.