Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/41268/Gau-17864.inp -scrdir=/home/scan-user-1/run/41268/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 17865. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevB.01 12-Aug-2010 14-Mar-2011 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5325428.cx1/rwf ------------------------------------------------------ # opt b3lyp/gen geom=connectivity pseudo=cards gfinput ------------------------------------------------------ 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=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=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=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=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------- molecule 3 optimisation ----------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 P -1.05187 0.56196 0. N -0.46853 1.38691 -1.42887 N -0.46856 -1.08796 0. Cl -0.37186 1.52362 1.66565 Cl -3.09187 0.56198 0. P 0.04481 2.11287 -2.68627 P 0.04476 -2.5399 0. Cl -0.63821 4.03513 -2.68814 Cl -0.63215 1.14906 -4.35193 Cl 2.08481 2.11607 -2.68441 Cl -0.63529 -3.50156 -1.66563 Cl 2.08476 -2.53992 -0.00004 Cl -0.63522 -3.50154 1.66567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.75 estimate D2E/DX2 ! ! R2 R(1,3) 1.75 estimate D2E/DX2 ! ! R3 R(1,4) 2.04 estimate D2E/DX2 ! ! R4 R(1,5) 2.04 estimate D2E/DX2 ! ! R5 R(2,6) 1.54 estimate D2E/DX2 ! ! R6 R(3,7) 1.54 estimate D2E/DX2 ! ! R7 R(6,8) 2.04 estimate D2E/DX2 ! ! R8 R(6,9) 2.04 estimate D2E/DX2 ! ! R9 R(6,10) 2.04 estimate D2E/DX2 ! ! R10 R(7,11) 2.04 estimate D2E/DX2 ! ! R11 R(7,12) 2.04 estimate D2E/DX2 ! ! R12 R(7,13) 2.04 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4713 estimate D2E/DX2 ! ! A3 A(2,1,5) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,5) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,5) 109.4712 estimate D2E/DX2 ! ! A7 A(2,6,8) 109.4712 estimate D2E/DX2 ! ! A8 A(2,6,9) 109.4712 estimate D2E/DX2 ! ! A9 A(2,6,10) 109.4712 estimate D2E/DX2 ! ! A10 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A11 A(8,6,10) 109.4713 estimate D2E/DX2 ! ! A12 A(9,6,10) 109.4712 estimate D2E/DX2 ! ! A13 A(3,7,11) 109.4712 estimate D2E/DX2 ! ! A14 A(3,7,12) 109.4712 estimate D2E/DX2 ! ! A15 A(3,7,13) 109.4712 estimate D2E/DX2 ! ! A16 A(11,7,12) 109.4712 estimate D2E/DX2 ! ! A17 A(11,7,13) 109.4712 estimate D2E/DX2 ! ! A18 A(12,7,13) 109.4713 estimate D2E/DX2 ! ! A19 L(1,2,6,10,-1) 180.0 estimate D2E/DX2 ! ! A20 L(1,3,7,13,-1) 180.0 estimate D2E/DX2 ! ! A21 L(1,2,6,10,-2) 180.0 estimate D2E/DX2 ! ! A22 L(1,3,7,13,-2) 180.0 estimate D2E/DX2 ! ! D1 D(3,1,6,8) 179.8889 estimate D2E/DX2 ! ! D2 D(3,1,6,9) 59.8889 estimate D2E/DX2 ! ! D3 D(3,1,6,10) -60.1111 estimate D2E/DX2 ! ! D4 D(4,1,6,8) -60.1111 estimate D2E/DX2 ! ! D5 D(4,1,6,9) 179.8889 estimate D2E/DX2 ! ! D6 D(4,1,6,10) 59.8889 estimate D2E/DX2 ! ! D7 D(5,1,6,8) 59.8889 estimate D2E/DX2 ! ! D8 D(5,1,6,9) -60.1111 estimate D2E/DX2 ! ! D9 D(5,1,6,10) 179.8889 estimate D2E/DX2 ! ! D10 D(2,1,7,11) -60.0012 estimate D2E/DX2 ! ! D11 D(2,1,7,12) 59.9988 estimate D2E/DX2 ! ! D12 D(2,1,7,13) 179.9988 estimate D2E/DX2 ! ! D13 D(4,1,7,11) 179.9988 estimate D2E/DX2 ! ! D14 D(4,1,7,12) -60.0013 estimate D2E/DX2 ! ! D15 D(4,1,7,13) 59.9988 estimate D2E/DX2 ! ! D16 D(5,1,7,11) 59.9988 estimate D2E/DX2 ! ! D17 D(5,1,7,12) 179.9988 estimate D2E/DX2 ! ! D18 D(5,1,7,13) -60.0012 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 62 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.051873 0.561960 0.000000 2 7 0 -0.468530 1.386910 -1.428869 3 7 0 -0.468560 -1.087963 0.000000 4 17 0 -0.371861 1.523616 1.665653 5 17 0 -3.091873 0.561985 0.000000 6 15 0 0.044812 2.112866 -2.686274 7 15 0 0.044756 -2.539895 0.000000 8 17 0 -0.638208 4.035125 -2.688140 9 17 0 -0.632152 1.149058 -4.351925 10 17 0 2.084809 2.116071 -2.684410 11 17 0 -0.635290 -3.501565 -1.665632 12 17 0 2.084756 -2.539920 -0.000042 13 17 0 -0.635222 -3.501540 1.665674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 N 1.750000 0.000000 3 N 1.750000 2.857738 0.000000 4 Cl 2.040000 3.099049 3.099048 0.000000 5 Cl 2.040000 3.099048 3.099048 3.331306 0.000000 6 P 3.290000 1.540000 4.210099 4.411361 4.411360 7 P 3.290000 4.210099 1.540000 4.411360 4.411361 8 Cl 4.411360 2.937277 5.787997 5.033303 5.030832 9 Cl 4.411361 2.937278 4.895945 6.034840 5.033303 10 Cl 4.411360 2.937277 4.898121 5.030833 6.034839 11 Cl 4.411361 4.897045 2.937278 6.034840 5.032054 12 Cl 4.411360 4.897020 2.937277 5.032080 6.034840 13 Cl 4.411360 5.787998 2.937277 5.032052 5.032081 6 7 8 9 10 6 P 0.000000 7 P 5.372547 0.000000 8 Cl 2.040000 7.136066 0.000000 9 Cl 2.040000 5.745070 3.331306 0.000000 10 Cl 2.040000 5.748556 3.331307 3.331306 0.000000 11 Cl 5.746833 2.040000 7.605736 5.370705 6.324135 12 Cl 5.746793 2.040000 7.607340 6.318942 5.374391 13 Cl 7.136067 2.040000 8.703851 7.605233 7.607848 11 12 13 11 Cl 0.000000 12 Cl 3.331306 0.000000 13 Cl 3.331306 3.331307 0.000000 Stoichiometry Cl8N2P3(1+) Framework group C1[X(Cl8N2P3)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 1.358343 0.000000 2 7 0 1.428869 0.347979 0.000000 3 7 0 -1.428869 0.347979 0.000000 4 17 0 -0.000001 2.536137 1.665653 5 17 0 0.000000 2.536137 -1.665653 6 15 0 2.686274 -0.541140 0.000000 7 15 0 -2.686273 -0.541140 0.000000 8 17 0 4.351924 0.636652 -0.003730 9 17 0 2.684410 -1.721571 -1.663785 10 17 0 2.688139 -1.716296 1.667515 11 17 0 -2.686294 -1.718906 -1.665674 12 17 0 -2.686252 -1.718964 1.665632 13 17 0 -4.351926 0.636654 0.000041 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3255746 0.1477621 0.1327054 General basis read from cards: (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 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 0.6293480000D+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 **** 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 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 **** 7 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 **** 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 **** 10 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 **** 11 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 **** 12 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 **** 13 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 Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 15 No pseudopotential on this center. 2 7 No pseudopotential on this center. 3 7 No pseudopotential on this center. 4 17 7 D and up 1 94.8130000 -10.00000000 0.00000000 2 165.6440000 66.27291700 0.00000000 2 30.8317000 -28.96859500 0.00000000 2 10.5841000 -12.86633700 0.00000000 2 3.7704000 -1.71021700 0.00000000 S - D 0 128.8391000 3.00000000 0.00000000 1 120.3786000 12.85285100 0.00000000 2 63.5622000 275.67239800 0.00000000 2 18.0695000 115.67771200 0.00000000 2 3.8142000 35.06060900 0.00000000 P - D 0 216.5263000 5.00000000 0.00000000 1 46.5723000 7.47948600 0.00000000 2 147.4685000 613.03200000 0.00000000 2 48.9869000 280.80068500 0.00000000 2 13.2096000 107.87882400 0.00000000 2 3.1831000 15.34395600 0.00000000 5 17 7 D and up 1 94.8130000 -10.00000000 0.00000000 2 165.6440000 66.27291700 0.00000000 2 30.8317000 -28.96859500 0.00000000 2 10.5841000 -12.86633700 0.00000000 2 3.7704000 -1.71021700 0.00000000 S - D 0 128.8391000 3.00000000 0.00000000 1 120.3786000 12.85285100 0.00000000 2 63.5622000 275.67239800 0.00000000 2 18.0695000 115.67771200 0.00000000 2 3.8142000 35.06060900 0.00000000 P - D 0 216.5263000 5.00000000 0.00000000 1 46.5723000 7.47948600 0.00000000 2 147.4685000 613.03200000 0.00000000 2 48.9869000 280.80068500 0.00000000 2 13.2096000 107.87882400 0.00000000 2 3.1831000 15.34395600 0.00000000 6 15 No pseudopotential on this center. 7 15 No pseudopotential on this center. 8 17 7 D and up 1 94.8130000 -10.00000000 0.00000000 2 165.6440000 66.27291700 0.00000000 2 30.8317000 -28.96859500 0.00000000 2 10.5841000 -12.86633700 0.00000000 2 3.7704000 -1.71021700 0.00000000 S - D 0 128.8391000 3.00000000 0.00000000 1 120.3786000 12.85285100 0.00000000 2 63.5622000 275.67239800 0.00000000 2 18.0695000 115.67771200 0.00000000 2 3.8142000 35.06060900 0.00000000 P - D 0 216.5263000 5.00000000 0.00000000 1 46.5723000 7.47948600 0.00000000 2 147.4685000 613.03200000 0.00000000 2 48.9869000 280.80068500 0.00000000 2 13.2096000 107.87882400 0.00000000 2 3.1831000 15.34395600 0.00000000 9 17 7 D and up 1 94.8130000 -10.00000000 0.00000000 2 165.6440000 66.27291700 0.00000000 2 30.8317000 -28.96859500 0.00000000 2 10.5841000 -12.86633700 0.00000000 2 3.7704000 -1.71021700 0.00000000 S - D 0 128.8391000 3.00000000 0.00000000 1 120.3786000 12.85285100 0.00000000 2 63.5622000 275.67239800 0.00000000 2 18.0695000 115.67771200 0.00000000 2 3.8142000 35.06060900 0.00000000 P - D 0 216.5263000 5.00000000 0.00000000 1 46.5723000 7.47948600 0.00000000 2 147.4685000 613.03200000 0.00000000 2 48.9869000 280.80068500 0.00000000 2 13.2096000 107.87882400 0.00000000 2 3.1831000 15.34395600 0.00000000 10 17 7 D and up 1 94.8130000 -10.00000000 0.00000000 2 165.6440000 66.27291700 0.00000000 2 30.8317000 -28.96859500 0.00000000 2 10.5841000 -12.86633700 0.00000000 2 3.7704000 -1.71021700 0.00000000 S - D 0 128.8391000 3.00000000 0.00000000 1 120.3786000 12.85285100 0.00000000 2 63.5622000 275.67239800 0.00000000 2 18.0695000 115.67771200 0.00000000 2 3.8142000 35.06060900 0.00000000 P - D 0 216.5263000 5.00000000 0.00000000 1 46.5723000 7.47948600 0.00000000 2 147.4685000 613.03200000 0.00000000 2 48.9869000 280.80068500 0.00000000 2 13.2096000 107.87882400 0.00000000 2 3.1831000 15.34395600 0.00000000 11 17 7 D and up 1 94.8130000 -10.00000000 0.00000000 2 165.6440000 66.27291700 0.00000000 2 30.8317000 -28.96859500 0.00000000 2 10.5841000 -12.86633700 0.00000000 2 3.7704000 -1.71021700 0.00000000 S - D 0 128.8391000 3.00000000 0.00000000 1 120.3786000 12.85285100 0.00000000 2 63.5622000 275.67239800 0.00000000 2 18.0695000 115.67771200 0.00000000 2 3.8142000 35.06060900 0.00000000 P - D 0 216.5263000 5.00000000 0.00000000 1 46.5723000 7.47948600 0.00000000 2 147.4685000 613.03200000 0.00000000 2 48.9869000 280.80068500 0.00000000 2 13.2096000 107.87882400 0.00000000 2 3.1831000 15.34395600 0.00000000 12 17 7 D and up 1 94.8130000 -10.00000000 0.00000000 2 165.6440000 66.27291700 0.00000000 2 30.8317000 -28.96859500 0.00000000 2 10.5841000 -12.86633700 0.00000000 2 3.7704000 -1.71021700 0.00000000 S - D 0 128.8391000 3.00000000 0.00000000 1 120.3786000 12.85285100 0.00000000 2 63.5622000 275.67239800 0.00000000 2 18.0695000 115.67771200 0.00000000 2 3.8142000 35.06060900 0.00000000 P - D 0 216.5263000 5.00000000 0.00000000 1 46.5723000 7.47948600 0.00000000 2 147.4685000 613.03200000 0.00000000 2 48.9869000 280.80068500 0.00000000 2 13.2096000 107.87882400 0.00000000 2 3.1831000 15.34395600 0.00000000 13 17 7 D and up 1 94.8130000 -10.00000000 0.00000000 2 165.6440000 66.27291700 0.00000000 2 30.8317000 -28.96859500 0.00000000 2 10.5841000 -12.86633700 0.00000000 2 3.7704000 -1.71021700 0.00000000 S - D 0 128.8391000 3.00000000 0.00000000 1 120.3786000 12.85285100 0.00000000 2 63.5622000 275.67239800 0.00000000 2 18.0695000 115.67771200 0.00000000 2 3.8142000 35.06060900 0.00000000 P - D 0 216.5263000 5.00000000 0.00000000 1 46.5723000 7.47948600 0.00000000 2 147.4685000 613.03200000 0.00000000 2 48.9869000 280.80068500 0.00000000 2 13.2096000 107.87882400 0.00000000 2 3.1831000 15.34395600 0.00000000 ====================================================================================================== There are 178 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 178 basis functions, 298 primitive gaussians, 183 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 927.7119802152 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3081 NPrTT= 10138 LenC2= 2914 LenP2D= 7267. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 178 RedAO= T NBF= 178 NBsUse= 178 1.00D-06 NBFU= 178 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 6.85D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 ints in memory in canonical form, NReq=145078859. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. DSYEVD returned Info= 24164 IAlg= 4 N= 178 NDim= 178 NE2= 4357056 trying DSYEV. DSYEVD returned Info= 16288 IAlg= 4 N= 178 NDim= 178 NE2= 4357056 trying DSYEV. SCF Done: E(RB3LYP) = -1253.02094431 A.U. after 14 cycles Convg = 0.6461D-08 -V/T = 2.0657 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -77.44914 -77.41260 -77.41260 -14.49104 -14.49104 Alpha occ. eigenvalues -- -6.92219 -6.89440 -6.89437 -5.08551 -5.08422 Alpha occ. eigenvalues -- -5.08321 -5.05648 -5.05648 -5.05644 -5.05644 Alpha occ. eigenvalues -- -5.05451 -5.05451 -1.12507 -1.11302 -1.08866 Alpha occ. eigenvalues -- -1.03127 -1.01724 -1.01716 -1.01619 -1.01612 Alpha occ. eigenvalues -- -1.01421 -1.00767 -0.86075 -0.78446 -0.72772 Alpha occ. eigenvalues -- -0.68591 -0.66951 -0.65124 -0.63873 -0.63742 Alpha occ. eigenvalues -- -0.63704 -0.63098 -0.54536 -0.54455 -0.53363 Alpha occ. eigenvalues -- -0.53105 -0.52975 -0.52794 -0.52744 -0.52635 Alpha occ. eigenvalues -- -0.52238 -0.52237 -0.51867 -0.51181 -0.51177 Alpha occ. eigenvalues -- -0.51074 -0.49237 -0.49222 -0.47709 -0.46726 Alpha occ. eigenvalues -- -0.45731 -0.45029 Alpha virt. eigenvalues -- -0.28427 -0.26252 -0.24919 -0.20646 -0.18501 Alpha virt. eigenvalues -- -0.17877 -0.14712 -0.11854 -0.11779 -0.10194 Alpha virt. eigenvalues -- -0.06811 -0.06533 -0.02934 -0.02891 -0.00241 Alpha virt. eigenvalues -- 0.01776 0.04241 0.05621 0.06908 0.08289 Alpha virt. eigenvalues -- 0.08698 0.19253 0.30812 0.31033 0.31037 Alpha virt. eigenvalues -- 0.34321 0.35945 0.36295 0.36455 0.36915 Alpha virt. eigenvalues -- 0.40824 0.42813 0.42861 0.43148 0.43173 Alpha virt. eigenvalues -- 0.46382 0.50261 0.50334 0.53953 0.54410 Alpha virt. eigenvalues -- 0.54954 0.55025 0.55066 0.55163 0.56108 Alpha virt. eigenvalues -- 0.56364 0.57244 0.58060 0.58476 0.58617 Alpha virt. eigenvalues -- 0.60550 0.60723 0.61342 0.62479 0.62596 Alpha virt. eigenvalues -- 0.64262 0.64853 0.65220 0.66118 0.68375 Alpha virt. eigenvalues -- 0.69409 0.72861 0.73160 0.74132 0.74387 Alpha virt. eigenvalues -- 0.83013 0.85092 0.89660 0.89797 1.02974 Alpha virt. eigenvalues -- 1.04353 1.26392 1.26873 1.29565 1.30322 Alpha virt. eigenvalues -- 1.30456 1.31585 1.37461 1.37898 1.44586 Alpha virt. eigenvalues -- 1.78008 1.78168 1.78516 1.79067 1.93317 Alpha virt. eigenvalues -- 1.97576 2.00156 2.06638 2.52003 2.64853 Alpha virt. eigenvalues -- 3.55028 3.56339 3.59385 3.61981 3.90915 Alpha virt. eigenvalues -- 3.97543 6.27740 6.58320 6.65010 7.69274 Alpha virt. eigenvalues -- 7.82626 7.92468 8.74206 9.02480 9.18037 Alpha virt. eigenvalues -- 9.79084 9.91649 13.51949 13.52144 13.52781 Alpha virt. eigenvalues -- 13.54728 13.57623 13.58272 13.58459 13.70424 Alpha virt. eigenvalues -- 13.71772 35.11900 35.15058 162.43958 162.70251 Alpha virt. eigenvalues -- 162.74339 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 12.969382 0.337298 0.337298 0.297286 0.297284 -0.064858 2 N 0.337298 7.246768 -0.041169 -0.040787 -0.040787 0.437273 3 N 0.337298 -0.041169 7.246768 -0.040787 -0.040786 -0.000648 4 Cl 0.297286 -0.040787 -0.040787 6.765775 -0.034619 -0.003406 5 Cl 0.297284 -0.040787 -0.040786 -0.034619 6.765776 -0.003406 6 P -0.064858 0.437273 -0.000648 -0.003406 -0.003406 13.223918 7 P -0.064858 -0.000648 0.437273 -0.003406 -0.003406 -0.000749 8 Cl -0.003128 -0.060235 -0.000007 0.000043 0.000043 0.273263 9 Cl -0.003420 -0.059358 0.000034 -0.000007 0.000039 0.273339 10 Cl -0.003416 -0.059360 0.000033 0.000040 -0.000007 0.273349 11 Cl -0.003418 0.000034 -0.059359 -0.000007 0.000039 0.000042 12 Cl -0.003418 0.000034 -0.059359 0.000039 -0.000007 0.000043 13 Cl -0.003128 -0.000007 -0.060235 0.000043 0.000043 -0.000009 7 8 9 10 11 12 1 P -0.064858 -0.003128 -0.003420 -0.003416 -0.003418 -0.003418 2 N -0.000648 -0.060235 -0.059358 -0.059360 0.000034 0.000034 3 N 0.437273 -0.000007 0.000034 0.000033 -0.059359 -0.059359 4 Cl -0.003406 0.000043 -0.000007 0.000040 -0.000007 0.000039 5 Cl -0.003406 0.000043 0.000039 -0.000007 0.000039 -0.000007 6 P -0.000749 0.273263 0.273339 0.273349 0.000042 0.000043 7 P 13.223917 -0.000009 0.000044 0.000041 0.273344 0.273344 8 Cl -0.000009 6.820101 -0.034895 -0.034894 0.000000 0.000000 9 Cl 0.000044 -0.034895 6.823027 -0.034863 -0.000003 0.000000 10 Cl 0.000041 -0.034894 -0.034863 6.822994 0.000000 -0.000003 11 Cl 0.273344 0.000000 -0.000003 0.000000 6.823010 -0.034863 12 Cl 0.273344 0.000000 0.000000 -0.000003 -0.034863 6.823011 13 Cl 0.273263 0.000000 0.000000 0.000000 -0.034894 -0.034894 13 1 P -0.003128 2 N -0.000007 3 N -0.060235 4 Cl 0.000043 5 Cl 0.000043 6 P -0.000009 7 P 0.273263 8 Cl 0.000000 9 Cl 0.000000 10 Cl 0.000000 11 Cl -0.034894 12 Cl -0.034894 13 Cl 6.820101 Mulliken atomic charges: 1 1 P 0.911097 2 N -0.719056 3 N -0.719056 4 Cl 0.059792 5 Cl 0.059792 6 P 0.591850 7 P 0.591850 8 Cl 0.039718 9 Cl 0.036063 10 Cl 0.036085 11 Cl 0.036074 12 Cl 0.036074 13 Cl 0.039718 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.911097 2 N -0.719056 3 N -0.719056 4 Cl 0.059792 5 Cl 0.059792 6 P 0.591850 7 P 0.591850 8 Cl 0.039718 9 Cl 0.036063 10 Cl 0.036085 11 Cl 0.036074 12 Cl 0.036074 13 Cl 0.039718 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 4007.7291 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.6357 Z= 0.0001 Tot= 0.6357 Quadrupole moment (field-independent basis, Debye-Ang): XX= -106.1949 YY= -128.2024 ZZ= -134.8593 XY= 0.0000 XZ= 0.0001 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 16.8907 YY= -5.1169 ZZ= -11.7738 XY= 0.0000 XZ= 0.0001 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 11.3679 ZZZ= 0.0224 XYY= 0.0000 XXY= -16.1452 XXZ= -0.0073 XZZ= 0.0000 YZZ= -1.6241 YYZ= -0.0140 XYZ= -0.0113 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5566.5136 YYYY= -2041.4206 ZZZZ= -1235.2659 XXXY= -0.0002 XXXZ= -0.0881 YYYX= 0.0000 YYYZ= 0.0592 ZZZX= 0.0883 ZZZY= -0.0317 XXYY= -1304.2938 XXZZ= -1202.8314 YYZZ= -503.0881 XXYZ= -0.0724 YYXZ= -0.0278 ZZXY= 0.0001 N-N= 9.277119802152D+02 E-N=-4.765536556805D+03 KE= 1.175758682986D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3081 NPrTT= 10138 LenC2= 2914 LenP2D= 7267. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.075269454 -0.053225026 -0.092186768 2 7 -0.031070013 -0.041661828 0.074791402 3 7 -0.031069154 0.085602441 0.001314689 4 17 -0.002360067 -0.000043835 -0.000075851 5 17 0.000869312 0.001098190 0.001901934 6 15 -0.016758913 -0.020116116 0.038981563 7 15 -0.016758796 0.043817195 0.002069107 8 17 0.002320830 0.007673567 -0.008229918 9 17 0.002173258 0.002808864 -0.010404204 10 17 0.006444896 0.004327865 -0.007781055 11 17 0.002168817 -0.010415511 -0.002766267 12 17 0.006445658 -0.008903108 -0.000147727 13 17 0.002324720 -0.010962698 0.002533096 ------------------------------------------------------------------- Cartesian Forces: Max 0.092186768 RMS 0.031523321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.105764766 RMS 0.022744917 Search for a local minimum. Step number 1 out of a maximum of 62 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.03085 0.03127 0.03580 Eigenvalues --- 0.03650 0.06401 0.07504 0.09424 0.09483 Eigenvalues --- 0.09946 0.10355 0.12914 0.18724 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.30384 0.30384 0.30384 0.30384 Eigenvalues --- 0.30384 0.30384 0.30384 0.30384 0.30487 Eigenvalues --- 0.30487 0.64821 0.64821 RFO step: Lambda=-7.26975792D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.676 Iteration 1 RMS(Cart)= 0.05034218 RMS(Int)= 0.00130099 Iteration 2 RMS(Cart)= 0.00175878 RMS(Int)= 0.00032293 Iteration 3 RMS(Cart)= 0.00000093 RMS(Int)= 0.00032293 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30702 -0.10576 0.00000 -0.18927 -0.18927 3.11775 R2 3.30702 -0.10576 0.00000 -0.18927 -0.18927 3.11775 R3 3.85504 -0.00087 0.00000 -0.00156 -0.00156 3.85348 R4 3.85504 -0.00087 0.00000 -0.00156 -0.00156 3.85348 R5 2.91018 -0.01470 0.00000 -0.01378 -0.01378 2.89640 R6 2.91018 -0.01470 0.00000 -0.01378 -0.01378 2.89640 R7 3.85504 0.00646 0.00000 0.01159 0.01159 3.86664 R8 3.85504 0.00645 0.00000 0.01157 0.01157 3.86661 R9 3.85504 0.00644 0.00000 0.01156 0.01156 3.86661 R10 3.85504 0.00645 0.00000 0.01157 0.01157 3.86661 R11 3.85504 0.00645 0.00000 0.01157 0.01157 3.86661 R12 3.85504 0.00646 0.00000 0.01159 0.01159 3.86664 A1 1.91063 0.00904 0.00000 0.02302 0.02298 1.93361 A2 1.91063 -0.00216 0.00000 -0.00359 -0.00363 1.90700 A3 1.91063 -0.00217 0.00000 -0.00350 -0.00356 1.90707 A4 1.91063 -0.00212 0.00000 -0.00344 -0.00350 1.90713 A5 1.91063 -0.00204 0.00000 -0.00316 -0.00317 1.90747 A6 1.91063 -0.00055 0.00000 -0.00933 -0.00937 1.90126 A7 1.91063 0.01902 0.00000 0.04031 0.03959 1.95023 A8 1.91063 0.01683 0.00000 0.03503 0.03437 1.94500 A9 1.91063 0.01678 0.00000 0.03487 0.03417 1.94480 A10 1.91063 -0.01756 0.00000 -0.03621 -0.03686 1.87378 A11 1.91063 -0.01765 0.00000 -0.03653 -0.03723 1.87340 A12 1.91063 -0.01743 0.00000 -0.03746 -0.03806 1.87257 A13 1.91063 0.01678 0.00000 0.03487 0.03417 1.94481 A14 1.91063 0.01678 0.00000 0.03486 0.03417 1.94480 A15 1.91063 0.01907 0.00000 0.04047 0.03979 1.95042 A16 1.91063 -0.01752 0.00000 -0.03779 -0.03845 1.87218 A17 1.91063 -0.01755 0.00000 -0.03621 -0.03685 1.87378 A18 1.91063 -0.01756 0.00000 -0.03621 -0.03685 1.87378 A19 3.14159 0.00081 0.00000 0.00618 0.00616 3.14776 A20 3.14159 -0.00164 0.00000 -0.01242 -0.01241 3.12918 A21 3.14159 0.00099 0.00000 0.00758 0.00760 3.14919 A22 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D1 3.13965 -0.00005 0.00000 -0.00072 -0.00076 3.13890 D2 1.04526 -0.00024 0.00000 -0.00049 -0.00052 1.04473 D3 -1.04914 0.00021 0.00000 0.00018 0.00018 -1.04895 D4 -1.04914 0.00179 0.00000 0.00875 0.00874 -1.04040 D5 3.13965 0.00160 0.00000 0.00898 0.00897 -3.13456 D6 1.04526 0.00205 0.00000 0.00965 0.00968 1.05494 D7 1.04526 -0.00181 0.00000 -0.00914 -0.00913 1.03612 D8 -1.04914 -0.00200 0.00000 -0.00891 -0.00890 -1.05804 D9 3.13965 -0.00155 0.00000 -0.00824 -0.00819 3.13146 D10 -1.04722 0.00017 0.00000 -0.00032 -0.00034 -1.04756 D11 1.04718 -0.00020 0.00000 0.00015 0.00014 1.04732 D12 3.14157 -0.00002 0.00000 -0.00009 -0.00010 3.14147 D13 3.14157 -0.00165 0.00000 -0.00971 -0.00971 3.13186 D14 -1.04722 -0.00202 0.00000 -0.00924 -0.00923 -1.05645 D15 1.04718 -0.00184 0.00000 -0.00947 -0.00947 1.03771 D16 1.04718 0.00204 0.00000 0.00932 0.00933 1.05650 D17 3.14157 0.00167 0.00000 0.00979 0.00981 -3.13180 D18 -1.04722 0.00185 0.00000 0.00956 0.00957 -1.03765 Item Value Threshold Converged? Maximum Force 0.105765 0.000450 NO RMS Force 0.022745 0.000300 NO Maximum Displacement 0.127875 0.001800 NO RMS Displacement 0.050871 0.001200 NO Predicted change in Energy=-3.583104D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.015101 0.536635 -0.043826 2 7 0 -0.473667 1.332584 -1.383710 3 7 0 -0.473381 -1.021669 -0.029628 4 17 0 -0.345501 1.497144 1.625693 5 17 0 -3.054258 0.541023 -0.036687 6 15 0 0.020337 2.079928 -2.627346 7 15 0 0.020783 -2.472227 0.000016 8 17 0 -0.646601 4.013969 -2.664067 9 17 0 -0.625299 1.178753 -4.347129 10 17 0 2.064273 2.138251 -2.701696 11 17 0 -0.624542 -3.515430 -1.637632 12 17 0 2.064736 -2.565521 0.012892 13 17 0 -0.646218 -3.466732 1.659154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 N 1.649840 0.000000 3 N 1.649840 2.715887 0.000000 4 Cl 2.039174 3.016622 3.016763 0.000000 5 Cl 2.039175 3.016701 3.017115 3.318891 0.000000 6 P 3.182524 1.532708 4.075757 4.308342 4.304983 7 P 3.182487 4.078696 1.532708 4.304984 4.305450 8 Cl 4.369589 2.976415 5.685765 4.982681 4.976072 9 Cl 4.368373 2.971281 4.848274 5.987843 4.988633 10 Cl 4.371727 2.971083 4.854352 4.994430 5.987719 11 Cl 4.371725 4.857002 2.971089 5.987741 4.992129 12 Cl 4.371725 4.856872 2.971081 4.991554 5.988085 13 Cl 4.366139 5.685264 2.976607 4.973089 4.973594 6 7 8 9 10 6 P 0.000000 7 P 5.255962 0.000000 8 Cl 2.046136 7.043683 0.000000 9 Cl 2.046122 5.713559 3.297211 0.000000 10 Cl 2.046120 5.721155 3.296752 3.295737 0.000000 11 Cl 5.718691 2.046121 7.599072 5.420030 6.350281 12 Cl 5.721068 2.046121 7.603101 6.345523 5.430880 13 Cl 7.041578 2.046136 8.640089 7.593182 7.601291 11 12 13 11 Cl 0.000000 12 Cl 3.295265 0.000000 13 Cl 3.297217 3.297216 0.000000 Stoichiometry Cl8N2P3(1+) Framework group C1[X(Cl8N2P3)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000101 1.297111 0.000509 2 7 0 1.359375 0.362048 0.002865 3 7 0 -1.356509 0.358184 0.000302 4 17 0 -0.002996 2.483767 1.658842 5 17 0 0.000444 2.480661 -1.660045 6 15 0 2.628430 -0.497421 0.000554 7 15 0 -2.627532 -0.498375 0.000070 8 17 0 4.321696 0.651273 -0.004322 9 17 0 2.708045 -1.709227 -1.646201 10 17 0 2.716005 -1.705657 1.649524 11 17 0 -2.711986 -1.710269 -1.646378 12 17 0 -2.714876 -1.706843 1.648884 13 17 0 -4.318393 0.653863 -0.002609 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3341976 0.1492380 0.1346283 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 178 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 178 basis functions, 298 primitive gaussians, 183 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 939.6485403763 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3081 NPrTT= 10138 LenC2= 2924 LenP2D= 7303. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 178 RedAO= T NBF= 178 NBsUse= 178 1.00D-06 NBFU= 178 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=145078859. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1253.05990963 A.U. after 13 cycles Convg = 0.4961D-08 -V/T = 2.0654 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3081 NPrTT= 10138 LenC2= 2924 LenP2D= 7303. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.047041321 -0.033058389 -0.057563575 2 7 -0.018260640 -0.024695347 0.043992604 3 7 -0.018277010 0.050420047 0.000726059 4 17 -0.002168206 0.001428695 0.002456850 5 17 -0.001993983 0.001478012 0.002598855 6 15 -0.008268952 -0.008290106 0.018415322 7 15 -0.008265778 0.020040345 0.001948161 8 17 0.000927901 0.003755335 -0.003732537 9 17 0.000684110 0.000969894 -0.005168067 10 17 0.003484254 0.001953630 -0.003416823 11 17 0.000674590 -0.004928930 -0.001704629 12 17 0.003482014 -0.003932169 0.000020204 13 17 0.000940381 -0.005141016 0.001427574 ------------------------------------------------------------------- Cartesian Forces: Max 0.057563575 RMS 0.018618723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.060402571 RMS 0.012613429 Search for a local minimum. Step number 2 out of a maximum of 62 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.90D-02 DEPred=-3.58D-02 R= 1.09D+00 SS= 1.41D+00 RLast= 3.02D-01 DXNew= 5.0454D-01 9.0498D-01 Trust test= 1.09D+00 RLast= 3.02D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.02953 0.03019 0.03501 Eigenvalues --- 0.03589 0.06167 0.07262 0.08915 0.08983 Eigenvalues --- 0.09580 0.10032 0.13321 0.19123 0.22990 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25524 0.27090 0.30384 0.30384 0.30384 Eigenvalues --- 0.30384 0.30384 0.30384 0.30385 0.30487 Eigenvalues --- 0.30735 0.64808 0.64821 RFO step: Lambda=-2.27355776D-03 EMin= 2.29999996D-03 Quartic linear search produced a step of 0.82590. Iteration 1 RMS(Cart)= 0.12275780 RMS(Int)= 0.00388238 Iteration 2 RMS(Cart)= 0.00748463 RMS(Int)= 0.00038165 Iteration 3 RMS(Cart)= 0.00000721 RMS(Int)= 0.00038162 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.11775 -0.06040 -0.15632 -0.02535 -0.18167 2.93608 R2 3.11775 -0.06034 -0.15632 -0.02500 -0.18132 2.93643 R3 3.85348 0.00197 -0.00129 0.01451 0.01322 3.86671 R4 3.85348 0.00201 -0.00129 0.01472 0.01343 3.86691 R5 2.89640 -0.00676 -0.01138 0.00098 -0.01040 2.88600 R6 2.89640 -0.00671 -0.01138 0.00113 -0.01025 2.88615 R7 3.86664 0.00331 0.00958 -0.00070 0.00888 3.87551 R8 3.86661 0.00370 0.00955 0.00165 0.01121 3.87782 R9 3.86661 0.00366 0.00955 0.00143 0.01098 3.87759 R10 3.86661 0.00366 0.00955 0.00144 0.01099 3.87760 R11 3.86661 0.00366 0.00955 0.00140 0.01095 3.87756 R12 3.86664 0.00335 0.00958 -0.00049 0.00909 3.87573 A1 1.93361 0.00884 0.01898 0.04067 0.05927 1.99288 A2 1.90700 -0.00201 -0.00300 -0.00282 -0.00616 1.90084 A3 1.90707 -0.00196 -0.00294 -0.00206 -0.00541 1.90166 A4 1.90713 -0.00191 -0.00289 -0.00220 -0.00603 1.90110 A5 1.90747 -0.00182 -0.00262 -0.00202 -0.00468 1.90278 A6 1.90126 -0.00129 -0.00774 -0.03279 -0.04127 1.85999 A7 1.95023 0.00818 0.03270 -0.01357 0.01842 1.96865 A8 1.94500 0.00659 0.02838 -0.01656 0.01127 1.95628 A9 1.94480 0.00643 0.02822 -0.01741 0.01019 1.95499 A10 1.87378 -0.00758 -0.03044 0.01708 -0.01395 1.85983 A11 1.87340 -0.00766 -0.03075 0.01693 -0.01452 1.85888 A12 1.87257 -0.00751 -0.03143 0.01700 -0.01487 1.85770 A13 1.94481 0.00644 0.02822 -0.01737 0.01015 1.95496 A14 1.94480 0.00643 0.02822 -0.01744 0.01007 1.95487 A15 1.95042 0.00834 0.03286 -0.01273 0.01965 1.97007 A16 1.87218 -0.00762 -0.03176 0.01677 -0.01581 1.85637 A17 1.87378 -0.00757 -0.03043 0.01711 -0.01376 1.86002 A18 1.87378 -0.00757 -0.03044 0.01712 -0.01377 1.86001 A19 3.14776 0.00107 0.00509 0.02958 0.03436 3.18212 A20 3.12918 -0.00224 -0.01025 -0.06290 -0.07312 3.05606 A21 3.14919 0.00131 0.00628 0.03387 0.04029 3.18949 A22 3.14158 -0.00001 -0.00001 0.00026 0.00009 3.14167 D1 3.13890 -0.00010 -0.00063 -0.00468 -0.00571 3.13319 D2 1.04473 -0.00016 -0.00043 0.00461 0.00376 1.04849 D3 -1.04895 0.00009 0.00015 -0.00567 -0.00582 -1.05477 D4 -1.04040 0.00213 0.00722 0.02528 0.03263 -1.00777 D5 -3.13456 0.00206 0.00741 0.03456 0.04210 -3.09246 D6 1.05494 0.00232 0.00800 0.02429 0.03252 1.08746 D7 1.03612 -0.00215 -0.00754 -0.02707 -0.03444 1.00169 D8 -1.05804 -0.00222 -0.00735 -0.01778 -0.02497 -1.08300 D9 3.13146 -0.00196 -0.00677 -0.02806 -0.03455 3.09692 D10 -1.04756 0.00002 -0.00028 -0.01060 -0.01122 -1.05879 D11 1.04732 -0.00010 0.00012 0.00927 0.00924 1.05656 D12 3.14147 -0.00004 -0.00009 -0.00073 -0.00104 3.14043 D13 3.13186 -0.00213 -0.00802 -0.04020 -0.04810 3.08376 D14 -1.05645 -0.00226 -0.00762 -0.02033 -0.02763 -1.08408 D15 1.03771 -0.00220 -0.00782 -0.03033 -0.03792 0.99979 D16 1.05650 0.00230 0.00770 0.02019 0.02781 1.08432 D17 -3.13180 0.00217 0.00810 0.04006 0.04828 -3.08352 D18 -1.03765 0.00224 0.00790 0.03006 0.03799 -0.99966 Item Value Threshold Converged? Maximum Force 0.060403 0.000450 NO RMS Force 0.012613 0.000300 NO Maximum Displacement 0.248439 0.001800 NO RMS Displacement 0.121412 0.001200 NO Predicted change in Energy=-1.674880D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.915534 0.471249 -0.157254 2 7 0 -0.425997 1.274243 -1.394007 3 7 0 -0.422148 -1.001725 -0.118615 4 17 0 -0.291444 1.424970 1.542084 5 17 0 -2.961373 0.490538 -0.119396 6 15 0 -0.005538 2.109795 -2.601244 7 15 0 -0.002467 -2.462501 0.031727 8 17 0 -0.736846 4.024689 -2.535782 9 17 0 -0.657158 1.294933 -4.368250 10 17 0 2.034516 2.269720 -2.752964 11 17 0 -0.635781 -3.610913 -1.546408 12 17 0 2.036979 -2.671638 0.117072 13 17 0 -0.751646 -3.336651 1.729071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 N 1.553706 0.000000 3 N 1.553890 2.608959 0.000000 4 Cl 2.046173 2.943034 2.943442 0.000000 5 Cl 2.046280 2.943970 2.945252 3.280580 0.000000 6 P 3.079937 1.527205 4.002320 4.209263 4.185514 7 P 3.078359 4.021860 1.527286 4.180564 4.183109 8 Cl 4.279750 2.994200 5.586284 4.856533 4.824694 9 Cl 4.298570 2.983285 4.836245 5.923066 4.899921 10 Cl 4.321459 2.981924 4.865938 4.956928 5.921156 11 Cl 4.321118 4.892033 2.981962 5.917556 4.926118 12 Cl 4.320917 4.890765 2.981856 4.922845 5.919358 13 Cl 4.252667 5.578530 2.995729 4.787461 4.790312 6 7 8 9 10 6 P 0.000000 7 P 5.276215 0.000000 8 Cl 2.050833 7.015344 0.000000 9 Cl 2.052053 5.822949 3.288747 0.000000 10 Cl 2.051930 5.856426 3.287481 3.287015 0.000000 11 Cl 5.851186 2.051938 7.700097 5.659556 6.570244 12 Cl 5.867130 2.051917 7.718324 6.565834 5.714379 13 Cl 6.998005 2.050946 8.507556 7.657533 7.699528 11 12 13 11 Cl 0.000000 12 Cl 3.285278 0.000000 13 Cl 3.288983 3.288953 0.000000 Stoichiometry Cl8N2P3(1+) Framework group C1[X(Cl8N2P3)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000673 1.124603 0.004231 2 7 0 1.314776 0.295831 0.020758 3 7 0 -1.293944 0.265220 0.003118 4 17 0 -0.024504 2.360382 1.634887 5 17 0 -0.001040 2.335226 -1.645513 6 15 0 2.642307 -0.458994 0.004815 7 15 0 -2.633898 -0.467665 0.000773 8 17 0 4.267445 0.791858 -0.009747 9 17 0 2.821574 -1.670029 -1.642053 10 17 0 2.856162 -1.673574 1.644778 11 17 0 -2.837932 -1.691998 -1.633188 12 17 0 -2.858206 -1.665068 1.651917 13 17 0 -4.240090 0.807526 -0.019576 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3501730 0.1468683 0.1346694 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 178 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 178 basis functions, 298 primitive gaussians, 183 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 949.8764488337 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3081 NPrTT= 10138 LenC2= 2930 LenP2D= 7325. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 178 RedAO= T NBF= 178 NBsUse= 178 1.00D-06 NBFU= 178 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=145078859. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1253.07198488 A.U. after 13 cycles Convg = 0.5019D-08 -V/T = 2.0650 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3081 NPrTT= 10138 LenC2= 2930 LenP2D= 7325. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.003157788 0.002678220 0.004101491 2 7 0.003870001 0.004663573 -0.008746310 3 7 0.003888473 -0.010030200 -0.000851433 4 17 -0.000575415 0.002577217 0.004369833 5 17 -0.004783172 0.001025747 0.001908523 6 15 -0.001108889 0.000701880 0.001872743 7 15 -0.001014683 0.000877827 0.001244342 8 17 0.000530412 0.000923818 -0.001524070 9 17 0.000371754 0.000804674 -0.001596344 10 17 0.000549642 0.000829285 -0.001273820 11 17 0.000349277 -0.001574860 0.000058878 12 17 0.000543106 -0.001492213 0.000193345 13 17 0.000537282 -0.001984969 0.000242822 ------------------------------------------------------------------- Cartesian Forces: Max 0.010030200 RMS 0.002973028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.014864081 RMS 0.003529747 Search for a local minimum. Step number 3 out of a maximum of 62 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -1.21D-02 DEPred=-1.67D-02 R= 7.21D-01 SS= 1.41D+00 RLast= 3.15D-01 DXNew= 8.4853D-01 9.4516D-01 Trust test= 7.21D-01 RLast= 3.15D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.02792 0.02976 0.03316 Eigenvalues --- 0.03592 0.05727 0.06998 0.08708 0.08791 Eigenvalues --- 0.09455 0.09813 0.14765 0.20363 0.24385 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25002 Eigenvalues --- 0.26180 0.29646 0.30384 0.30384 0.30384 Eigenvalues --- 0.30384 0.30384 0.30384 0.30414 0.30487 Eigenvalues --- 0.43396 0.64819 0.65546 RFO step: Lambda=-2.01242749D-03 EMin= 2.29999636D-03 Quartic linear search produced a step of -0.10398. Iteration 1 RMS(Cart)= 0.11435253 RMS(Int)= 0.00254773 Iteration 2 RMS(Cart)= 0.00378428 RMS(Int)= 0.00020569 Iteration 3 RMS(Cart)= 0.00000568 RMS(Int)= 0.00020567 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020567 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93608 0.01440 0.01889 0.00811 0.02699 2.96307 R2 2.93643 0.01486 0.01885 0.00946 0.02831 2.96473 R3 3.86671 0.00466 -0.00138 0.01491 0.01354 3.88024 R4 3.86691 0.00483 -0.00140 0.01544 0.01404 3.88095 R5 2.88600 0.00386 0.00108 0.00354 0.00462 2.89062 R6 2.88615 0.00426 0.00107 0.00413 0.00521 2.89136 R7 3.87551 0.00062 -0.00092 0.00364 0.00272 3.87823 R8 3.87782 0.00094 -0.00117 0.00481 0.00365 3.88146 R9 3.87759 0.00071 -0.00114 0.00414 0.00300 3.88058 R10 3.87760 0.00073 -0.00114 0.00417 0.00303 3.88063 R11 3.87756 0.00070 -0.00114 0.00409 0.00295 3.88051 R12 3.87573 0.00085 -0.00095 0.00433 0.00339 3.87911 A1 1.99288 0.00255 -0.00616 0.02946 0.02337 2.01625 A2 1.90084 -0.00053 0.00064 0.00011 0.00079 1.90163 A3 1.90166 -0.00028 0.00056 0.00107 0.00167 1.90334 A4 1.90110 -0.00019 0.00063 0.00180 0.00209 1.90319 A5 1.90278 -0.00036 0.00049 0.00065 0.00122 1.90401 A6 1.85999 -0.00147 0.00429 -0.03789 -0.03413 1.82586 A7 1.96865 0.00344 -0.00192 0.01754 0.01561 1.98426 A8 1.95628 0.00267 -0.00117 0.01322 0.01202 1.96829 A9 1.95499 0.00225 -0.00106 0.01184 0.01061 1.96560 A10 1.85983 -0.00310 0.00145 -0.01586 -0.01429 1.84554 A11 1.85888 -0.00300 0.00151 -0.01495 -0.01358 1.84530 A12 1.85770 -0.00309 0.00155 -0.01602 -0.01463 1.84308 A13 1.95496 0.00222 -0.00106 0.01186 0.01052 1.96548 A14 1.95487 0.00222 -0.00105 0.01187 0.01054 1.96540 A15 1.97007 0.00393 -0.00204 0.01893 0.01720 1.98726 A16 1.85637 -0.00304 0.00164 -0.01516 -0.01421 1.84217 A17 1.86002 -0.00308 0.00143 -0.01591 -0.01420 1.84583 A18 1.86001 -0.00307 0.00143 -0.01583 -0.01412 1.84589 A19 3.18212 0.00068 -0.00357 0.03811 0.03430 3.21642 A20 3.05606 -0.00181 0.00760 -0.08423 -0.07643 2.97963 A21 3.18949 0.00132 -0.00419 0.05103 0.04689 3.23638 A22 3.14167 0.00000 -0.00001 0.00102 0.00093 3.14259 D1 3.13319 -0.00010 0.00059 -0.00508 -0.00473 3.12845 D2 1.04849 -0.00008 -0.00039 0.00781 0.00731 1.05580 D3 -1.05477 -0.00003 0.00061 -0.00604 -0.00561 -1.06038 D4 -1.00777 0.00122 -0.00339 0.03047 0.02707 -0.98069 D5 -3.09246 0.00125 -0.00438 0.04335 0.03911 -3.05335 D6 1.08746 0.00129 -0.00338 0.02950 0.02619 1.11365 D7 1.00169 -0.00119 0.00358 -0.02636 -0.02273 0.97895 D8 -1.08300 -0.00116 0.00260 -0.01347 -0.01069 -1.09370 D9 3.09692 -0.00112 0.00359 -0.02732 -0.02361 3.07330 D10 -1.05879 -0.00011 0.00117 -0.01561 -0.01480 -1.07358 D11 1.05656 -0.00002 -0.00096 0.01421 0.01338 1.06993 D12 3.14043 -0.00006 0.00011 -0.00086 -0.00085 3.13957 D13 3.08376 -0.00124 0.00500 -0.04802 -0.04306 3.04070 D14 -1.08408 -0.00114 0.00287 -0.01821 -0.01489 -1.09897 D15 0.99979 -0.00119 0.00394 -0.03327 -0.02912 0.97067 D16 1.08432 0.00121 -0.00289 0.01789 0.01466 1.09898 D17 -3.08352 0.00130 -0.00502 0.04770 0.04283 -3.04069 D18 -0.99966 0.00126 -0.00395 0.03264 0.02861 -0.97105 Item Value Threshold Converged? Maximum Force 0.014864 0.000450 NO RMS Force 0.003530 0.000300 NO Maximum Displacement 0.304943 0.001800 NO RMS Displacement 0.113891 0.001200 NO Predicted change in Energy=-1.063651D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.861373 0.438107 -0.213581 2 7 0 -0.375273 1.279500 -1.444174 3 7 0 -0.366275 -1.050073 -0.174217 4 17 0 -0.278611 1.384011 1.513221 5 17 0 -2.913975 0.465014 -0.151748 6 15 0 -0.016226 2.184173 -2.624209 7 15 0 -0.010448 -2.516963 0.076077 8 17 0 -0.794801 4.077429 -2.478513 9 17 0 -0.679166 1.445891 -4.422623 10 17 0 2.010722 2.431089 -2.842023 11 17 0 -0.636893 -3.751349 -1.440793 12 17 0 2.014055 -2.822413 0.233740 13 17 0 -0.826174 -3.287707 1.794877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 N 1.567991 0.000000 3 N 1.568869 2.653259 0.000000 4 Cl 2.053336 2.960819 2.963089 0.000000 5 Cl 2.053710 2.962898 2.964248 3.249895 0.000000 6 P 3.094212 1.529650 4.072511 4.222254 4.179177 7 P 3.088756 4.105776 1.530042 4.165921 4.168280 8 Cl 4.287076 3.012352 5.637792 4.843025 4.791063 9 Cl 4.331843 2.998532 4.937276 5.949665 4.919031 10 Cl 4.373742 2.995515 4.988566 5.030464 5.946064 11 Cl 4.371268 5.037649 2.995721 5.935191 4.962304 12 Cl 4.370259 5.034876 2.995595 4.958568 5.936434 13 Cl 4.232828 5.617308 3.015932 4.712124 4.714995 6 7 8 9 10 6 P 0.000000 7 P 5.421463 0.000000 8 Cl 2.052272 7.115276 0.000000 9 Cl 2.053983 6.032387 3.273825 0.000000 10 Cl 2.053517 6.089635 3.273154 3.271760 0.000000 11 Cl 6.084088 2.053542 7.898833 5.992028 6.869924 12 Cl 6.111941 2.053477 7.928039 6.866846 6.087660 13 Cl 7.079959 2.052738 8.515168 7.815745 7.890086 11 12 13 11 Cl 0.000000 12 Cl 3.270246 0.000000 13 Cl 3.274195 3.274226 0.000000 Stoichiometry Cl8N2P3(1+) Framework group C1[X(Cl8N2P3)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000584 1.031621 0.008796 2 7 0 1.345176 0.225579 0.039880 3 7 0 -1.307192 0.164978 0.007366 4 17 0 -0.046333 2.312704 1.612795 5 17 0 -0.006342 2.260798 -1.636439 6 15 0 2.719243 -0.445892 0.009933 7 15 0 -2.702186 -0.463506 0.002206 8 17 0 4.284946 0.880704 -0.013334 9 17 0 2.981750 -1.646653 -1.635700 10 17 0 3.041304 -1.658637 1.635496 11 17 0 -3.010098 -1.689077 -1.616498 12 17 0 -3.046285 -1.635213 1.653104 13 17 0 -4.230149 0.906712 -0.037350 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3580398 0.1401206 0.1295571 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 178 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 178 basis functions, 298 primitive gaussians, 183 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 943.0436489590 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3081 NPrTT= 10138 LenC2= 2908 LenP2D= 7257. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 178 RedAO= T NBF= 178 NBsUse= 178 1.00D-06 NBFU= 178 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=145078887. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1253.07302701 A.U. after 12 cycles Convg = 0.5191D-08 -V/T = 2.0651 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3081 NPrTT= 10138 LenC2= 2908 LenP2D= 7257. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000194765 0.000538408 -0.000053004 2 7 0.001122716 -0.004105086 0.000610609 3 7 0.001140848 0.002627179 -0.003469127 4 17 0.001112737 0.001415973 0.002233069 5 17 -0.003189142 -0.000102284 -0.000167464 6 15 0.000066936 0.000632827 -0.000011139 7 15 0.000226789 -0.001063438 0.000425880 8 17 -0.000249864 0.000519963 0.000053819 9 17 -0.000287625 -0.000230609 -0.000443022 10 17 0.000221864 -0.000087431 0.000246493 11 17 -0.000261086 0.000101560 -0.000275229 12 17 0.000245034 0.000271616 0.000076956 13 17 -0.000343972 -0.000518679 0.000772159 ------------------------------------------------------------------- Cartesian Forces: Max 0.004105086 RMS 0.001253967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004956500 RMS 0.001139902 Search for a local minimum. Step number 4 out of a maximum of 62 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 DE= -1.04D-03 DEPred=-1.06D-03 R= 9.80D-01 SS= 1.41D+00 RLast= 1.60D-01 DXNew= 1.4270D+00 4.8014D-01 Trust test= 9.80D-01 RLast= 1.60D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.02293 0.02696 0.03154 Eigenvalues --- 0.03486 0.05510 0.07159 0.08542 0.08658 Eigenvalues --- 0.09397 0.09752 0.15801 0.21085 0.22969 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25034 Eigenvalues --- 0.26551 0.30246 0.30383 0.30384 0.30384 Eigenvalues --- 0.30384 0.30384 0.30384 0.30484 0.32291 Eigenvalues --- 0.49374 0.64799 0.65318 RFO step: Lambda=-2.93543686D-04 EMin= 2.29902758D-03 Quartic linear search produced a step of -0.04040. Iteration 1 RMS(Cart)= 0.02156001 RMS(Int)= 0.00017448 Iteration 2 RMS(Cart)= 0.00039072 RMS(Int)= 0.00001111 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96307 -0.00185 -0.00109 -0.00176 -0.00285 2.96022 R2 2.96473 -0.00110 -0.00114 0.00089 -0.00025 2.96448 R3 3.88024 0.00285 -0.00055 0.01202 0.01147 3.89172 R4 3.88095 0.00318 -0.00057 0.01317 0.01260 3.89355 R5 2.89062 0.00054 -0.00019 0.00166 0.00148 2.89210 R6 2.89136 0.00130 -0.00021 0.00290 0.00269 2.89405 R7 3.87823 0.00058 -0.00011 0.00245 0.00234 3.88058 R8 3.88146 0.00057 -0.00015 0.00264 0.00249 3.88396 R9 3.88058 0.00019 -0.00012 0.00131 0.00119 3.88177 R10 3.88063 0.00022 -0.00012 0.00142 0.00130 3.88193 R11 3.88051 0.00021 -0.00012 0.00136 0.00124 3.88175 R12 3.87911 0.00098 -0.00014 0.00386 0.00372 3.88283 A1 2.01625 -0.00496 -0.00094 -0.01734 -0.01829 1.99796 A2 1.90163 0.00106 -0.00003 0.00264 0.00258 1.90421 A3 1.90334 0.00135 -0.00007 0.00483 0.00477 1.90811 A4 1.90319 0.00168 -0.00008 0.00563 0.00553 1.90873 A5 1.90401 0.00142 -0.00005 0.00490 0.00485 1.90886 A6 1.82586 -0.00010 0.00138 0.00108 0.00246 1.82831 A7 1.98426 0.00015 -0.00063 0.00359 0.00296 1.98722 A8 1.96829 -0.00011 -0.00049 0.00218 0.00171 1.97001 A9 1.96560 -0.00076 -0.00043 -0.00079 -0.00123 1.96437 A10 1.84554 0.00010 0.00058 -0.00253 -0.00192 1.84362 A11 1.84530 0.00036 0.00055 -0.00178 -0.00126 1.84404 A12 1.84308 0.00035 0.00059 -0.00129 -0.00069 1.84239 A13 1.96548 -0.00083 -0.00043 -0.00117 -0.00161 1.96387 A14 1.96540 -0.00074 -0.00043 -0.00072 -0.00115 1.96426 A15 1.98726 0.00079 -0.00069 0.00666 0.00598 1.99324 A16 1.84217 0.00056 0.00057 -0.00082 -0.00026 1.84190 A17 1.84583 0.00015 0.00057 -0.00241 -0.00183 1.84400 A18 1.84589 0.00015 0.00057 -0.00216 -0.00158 1.84431 A19 3.21642 0.00047 -0.00139 0.01411 0.01271 3.22913 A20 2.97963 -0.00135 0.00309 -0.03837 -0.03527 2.94436 A21 3.23638 0.00106 -0.00189 0.03040 0.02851 3.26489 A22 3.14259 0.00002 -0.00004 0.00130 0.00127 3.14386 D1 3.12845 0.00003 0.00019 0.00428 0.00446 3.13292 D2 1.05580 0.00004 -0.00030 0.00909 0.00881 1.06461 D3 -1.06038 -0.00004 0.00023 0.00119 0.00143 -1.05895 D4 -0.98069 -0.00038 -0.00109 0.00572 0.00461 -0.97608 D5 -3.05335 -0.00037 -0.00158 0.01053 0.00895 -3.04439 D6 1.11365 -0.00045 -0.00106 0.00263 0.00158 1.11524 D7 0.97895 0.00046 0.00092 0.00480 0.00570 0.98466 D8 -1.09370 0.00047 0.00043 0.00961 0.01004 -1.08365 D9 3.07330 0.00038 0.00095 0.00171 0.00267 3.07597 D10 -1.07358 -0.00006 0.00060 -0.00377 -0.00316 -1.07675 D11 1.06993 -0.00005 -0.00054 0.00946 0.00894 1.07888 D12 3.13957 -0.00002 0.00003 0.00289 0.00294 -3.14067 D13 3.04070 0.00049 0.00174 -0.00414 -0.00241 3.03829 D14 -1.09897 0.00050 0.00060 0.00909 0.00969 -1.08927 D15 0.97067 0.00052 0.00118 0.00252 0.00369 0.97436 D16 1.09898 -0.00044 -0.00059 -0.00082 -0.00142 1.09756 D17 -3.04069 -0.00043 -0.00173 0.01241 0.01069 -3.03000 D18 -0.97105 -0.00041 -0.00116 0.00584 0.00468 -0.96637 Item Value Threshold Converged? Maximum Force 0.004956 0.000450 NO RMS Force 0.001140 0.000300 NO Maximum Displacement 0.052337 0.001800 NO RMS Displacement 0.021486 0.001200 NO Predicted change in Energy=-1.500812D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.853907 0.433011 -0.221629 2 7 0 -0.362497 1.267959 -1.452580 3 7 0 -0.348310 -1.051858 -0.199902 4 17 0 -0.268508 1.379028 1.511438 5 17 0 -2.913289 0.454619 -0.161346 6 15 0 -0.018675 2.189300 -2.625242 7 15 0 -0.010019 -2.519181 0.079226 8 17 0 -0.802524 4.079579 -2.453950 9 17 0 -0.692761 1.471632 -4.429357 10 17 0 2.005971 2.447654 -2.856719 11 17 0 -0.632524 -3.770343 -1.426409 12 17 0 2.010609 -2.840618 0.261435 13 17 0 -0.848001 -3.264072 1.801069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 N 1.566481 0.000000 3 N 1.568737 2.636466 0.000000 4 Cl 2.059408 2.967588 2.973930 0.000000 5 Cl 2.060378 2.972431 2.974908 3.263067 0.000000 6 P 3.091848 1.530431 4.061532 4.222687 4.178361 7 P 3.085141 4.100377 1.531466 4.161019 4.162972 8 Cl 4.275904 3.016881 5.623049 4.827261 4.780345 9 Cl 4.337013 3.001959 4.937098 5.956645 4.917416 10 Cl 4.379657 2.995485 4.984767 5.039446 5.952844 11 Cl 4.378206 5.045601 2.995874 5.939653 4.965136 12 Cl 4.376694 5.044788 2.996163 4.956036 5.939874 13 Cl 4.214234 5.600112 3.024478 4.688078 4.684565 6 7 8 9 10 6 P 0.000000 7 P 5.429918 0.000000 8 Cl 2.053513 7.112571 0.000000 9 Cl 2.055303 6.059707 3.273479 0.000000 10 Cl 2.054147 6.111746 3.273079 3.272455 0.000000 11 Cl 6.109939 2.054229 7.918713 6.041492 6.904414 12 Cl 6.144182 2.054132 7.948343 6.921506 6.139115 13 Cl 7.072431 2.054707 8.487430 7.827465 7.903415 11 12 13 11 Cl 0.000000 12 Cl 3.270988 0.000000 13 Cl 3.274043 3.274361 0.000000 Stoichiometry Cl8N2P3(1+) Framework group C1[X(Cl8N2P3)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000317 1.017039 0.009320 2 7 0 1.339634 0.205304 0.043689 3 7 0 -1.295605 0.133002 0.008446 4 17 0 -0.050637 2.301725 1.618091 5 17 0 -0.009839 2.246172 -1.644248 6 15 0 2.724566 -0.445147 0.010602 7 15 0 -2.705308 -0.465405 0.002606 8 17 0 4.274641 0.901680 -0.004958 9 17 0 3.008772 -1.635703 -1.640480 10 17 0 3.062811 -1.660886 1.631432 11 17 0 -3.032382 -1.692832 -1.611799 12 17 0 -3.076132 -1.623459 1.658161 13 17 0 -4.212635 0.930042 -0.047544 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3587122 0.1395185 0.1292392 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 178 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 178 basis functions, 298 primitive gaussians, 183 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 942.5878348954 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3081 NPrTT= 10138 LenC2= 2907 LenP2D= 7256. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 178 RedAO= T NBF= 178 NBsUse= 178 1.00D-06 NBFU= 178 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=145078887. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1253.07324901 A.U. after 11 cycles Convg = 0.4937D-08 -V/T = 2.0652 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3081 NPrTT= 10138 LenC2= 2907 LenP2D= 7256. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000278918 0.000453866 0.000717069 2 7 0.000965886 -0.001808871 -0.000875612 3 7 0.000830287 0.000739572 -0.001897846 4 17 0.000192810 0.000437956 0.000679840 5 17 -0.000994068 -0.000006629 0.000056738 6 15 0.000125249 0.000734140 -0.000141421 7 15 0.000229752 -0.001092355 0.000374921 8 17 -0.000239728 0.000328372 0.000147660 9 17 -0.000192848 -0.000245960 0.000122073 10 17 -0.000079480 -0.000244254 0.000370338 11 17 -0.000174697 0.000430353 -0.000107135 12 17 -0.000074429 0.000466255 0.000011939 13 17 -0.000309816 -0.000192446 0.000541437 ------------------------------------------------------------------- Cartesian Forces: Max 0.001897846 RMS 0.000633082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001829924 RMS 0.000542593 Search for a local minimum. Step number 5 out of a maximum of 62 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 5 DE= -2.22D-04 DEPred=-1.50D-04 R= 1.48D+00 SS= 1.41D+00 RLast= 6.12D-02 DXNew= 1.4270D+00 1.8349D-01 Trust test= 1.48D+00 RLast= 6.12D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00225 0.00230 0.01340 0.02694 0.03131 Eigenvalues --- 0.03397 0.05586 0.07154 0.08303 0.08631 Eigenvalues --- 0.08998 0.09511 0.15824 0.21073 0.21746 Eigenvalues --- 0.24973 0.25000 0.25000 0.25000 0.25183 Eigenvalues --- 0.28504 0.29702 0.30383 0.30384 0.30384 Eigenvalues --- 0.30384 0.30384 0.30468 0.30518 0.32488 Eigenvalues --- 0.49103 0.64685 0.65686 RFO step: Lambda=-1.36705112D-04 EMin= 2.25462904D-03 Quartic linear search produced a step of 0.92746. Iteration 1 RMS(Cart)= 0.06870215 RMS(Int)= 0.00147125 Iteration 2 RMS(Cart)= 0.00269773 RMS(Int)= 0.00010025 Iteration 3 RMS(Cart)= 0.00000186 RMS(Int)= 0.00010025 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96022 -0.00018 -0.00265 0.00151 -0.00114 2.95908 R2 2.96448 -0.00018 -0.00023 0.00055 0.00031 2.96479 R3 3.89172 0.00083 0.01064 0.00278 0.01343 3.90514 R4 3.89355 0.00099 0.01169 0.00340 0.01508 3.90863 R5 2.89210 -0.00014 0.00137 -0.00046 0.00090 2.89300 R6 2.89405 0.00045 0.00250 0.00090 0.00340 2.89746 R7 3.88058 0.00041 0.00217 0.00231 0.00448 3.88506 R8 3.88396 0.00005 0.00231 0.00009 0.00240 3.88636 R9 3.88177 -0.00014 0.00110 -0.00064 0.00046 3.88224 R10 3.88193 -0.00013 0.00120 -0.00062 0.00059 3.88252 R11 3.88175 -0.00014 0.00115 -0.00069 0.00046 3.88220 R12 3.88283 0.00065 0.00345 0.00337 0.00682 3.88966 A1 1.99796 -0.00183 -0.01696 -0.00182 -0.01869 1.97927 A2 1.90421 0.00041 0.00239 0.00162 0.00394 1.90814 A3 1.90811 0.00052 0.00443 0.00208 0.00670 1.91481 A4 1.90873 0.00063 0.00513 0.00222 0.00724 1.91597 A5 1.90886 0.00050 0.00450 0.00137 0.00596 1.91482 A6 1.82831 -0.00008 0.00228 -0.00584 -0.00385 1.82446 A7 1.98722 0.00002 0.00274 0.00274 0.00542 1.99264 A8 1.97001 -0.00065 0.00159 -0.00319 -0.00148 1.96853 A9 1.96437 -0.00096 -0.00114 -0.00447 -0.00568 1.95869 A10 1.84362 0.00044 -0.00178 0.00100 -0.00066 1.84296 A11 1.84404 0.00062 -0.00117 0.00240 0.00101 1.84505 A12 1.84239 0.00072 -0.00064 0.00209 0.00154 1.84392 A13 1.96387 -0.00102 -0.00149 -0.00488 -0.00646 1.95741 A14 1.96426 -0.00096 -0.00106 -0.00456 -0.00571 1.95854 A15 1.99324 0.00033 0.00554 0.00420 0.00988 2.00312 A16 1.84190 0.00085 -0.00024 0.00287 0.00241 1.84431 A17 1.84400 0.00049 -0.00170 0.00150 -0.00008 1.84391 A18 1.84431 0.00049 -0.00146 0.00145 0.00011 1.84442 A19 3.22913 0.00037 0.01179 0.01714 0.02887 3.25800 A20 2.94436 -0.00116 -0.03271 -0.04906 -0.08172 2.86264 A21 3.26489 0.00099 0.02644 0.03964 0.06613 3.33101 A22 3.14386 0.00005 0.00118 0.00247 0.00369 3.14755 D1 3.13292 0.00000 0.00414 0.00856 0.01260 -3.13767 D2 1.06461 0.00000 0.00817 0.01449 0.02266 1.08726 D3 -1.05895 0.00002 0.00133 0.00671 0.00811 -1.05084 D4 -0.97608 -0.00007 0.00428 0.01696 0.02113 -0.95495 D5 -3.04439 -0.00006 0.00830 0.02289 0.03119 -3.01320 D6 1.11524 -0.00004 0.00147 0.01512 0.01665 1.13188 D7 0.98466 0.00010 0.00529 0.00450 0.00972 0.99438 D8 -1.08365 0.00011 0.00932 0.01043 0.01978 -1.06387 D9 3.07597 0.00013 0.00248 0.00266 0.00524 3.08121 D10 -1.07675 0.00000 -0.00293 0.00061 -0.00235 -1.07910 D11 1.07888 -0.00001 0.00829 0.01733 0.02577 1.10465 D12 -3.14067 0.00000 0.00272 0.00850 0.01127 -3.12940 D13 3.03829 0.00010 -0.00224 -0.00786 -0.01012 3.02816 D14 -1.08927 0.00008 0.00899 0.00887 0.01800 -1.07128 D15 0.97436 0.00009 0.00342 0.00004 0.00350 0.97786 D16 1.09756 -0.00003 -0.00132 0.00905 0.00753 1.10509 D17 -3.03000 -0.00005 0.00991 0.02577 0.03566 -2.99435 D18 -0.96637 -0.00004 0.00434 0.01694 0.02116 -0.94521 Item Value Threshold Converged? Maximum Force 0.001830 0.000450 NO RMS Force 0.000543 0.000300 NO Maximum Displacement 0.171935 0.001800 NO RMS Displacement 0.068624 0.001200 NO Predicted change in Energy=-1.414110D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.819084 0.409073 -0.258596 2 7 0 -0.324795 1.245930 -1.486329 3 7 0 -0.297204 -1.070481 -0.262161 4 17 0 -0.241029 1.350203 1.488001 5 17 0 -2.886413 0.419449 -0.194122 6 15 0 -0.027104 2.216503 -2.632215 7 15 0 -0.011525 -2.533573 0.096530 8 17 0 -0.830035 4.091826 -2.377015 9 17 0 -0.738643 1.552322 -4.443865 10 17 0 1.988884 2.506299 -2.901172 11 17 0 -0.623318 -3.826448 -1.378366 12 17 0 1.994893 -2.893097 0.352419 13 17 0 -0.919064 -3.191297 1.822925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 N 1.565880 0.000000 3 N 1.568902 2.620136 0.000000 4 Cl 2.066512 2.977336 2.987630 0.000000 5 Cl 2.068360 2.985759 2.988064 3.270153 0.000000 6 P 3.086763 1.530910 4.061327 4.215735 4.165255 7 P 3.072040 4.109528 1.533267 4.131897 4.131561 8 Cl 4.248586 3.024518 5.604099 4.775120 4.741314 9 Cl 4.339351 3.002026 4.955866 5.956132 4.894551 10 Cl 4.389334 2.990555 4.998393 5.057065 5.954123 11 Cl 4.385413 5.082302 2.991257 5.929580 4.954965 12 Cl 4.381340 5.088565 2.992214 4.928944 5.924426 13 Cl 4.159975 5.567163 3.038446 4.604033 4.580003 6 7 8 9 10 6 P 0.000000 7 P 5.478093 0.000000 8 Cl 2.055885 7.119290 0.000000 9 Cl 2.056575 6.151294 3.275562 0.000000 10 Cl 2.054392 6.195818 3.276422 3.275573 0.000000 11 Cl 6.200392 2.054541 7.983677 6.192071 7.017566 12 Cl 6.253361 2.054374 8.013687 7.087899 6.303917 13 Cl 7.063155 2.058317 8.407812 7.861751 7.952097 11 12 13 11 Cl 0.000000 12 Cl 3.274415 0.000000 13 Cl 3.277064 3.277569 0.000000 Stoichiometry Cl8N2P3(1+) Framework group C1[X(Cl8N2P3)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.001986 0.953722 0.011592 2 7 0 1.337988 0.144602 0.053736 3 7 0 -1.279886 0.043545 0.013309 4 17 0 -0.067027 2.253335 1.616973 5 17 0 -0.022905 2.182444 -1.652113 6 15 0 2.752656 -0.439135 0.013098 7 15 0 -2.725355 -0.467768 0.004067 8 17 0 4.246550 0.973281 0.018136 9 17 0 3.089978 -1.594669 -1.654371 10 17 0 3.135917 -1.660109 1.620226 11 17 0 -3.100924 -1.700128 -1.596363 12 17 0 -3.167228 -1.578096 1.675106 13 17 0 -4.160622 1.005159 -0.080575 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3637966 0.1374964 0.1282381 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 178 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 178 basis functions, 298 primitive gaussians, 183 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 941.8771336459 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3081 NPrTT= 10138 LenC2= 2903 LenP2D= 7243. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 178 RedAO= T NBF= 178 NBsUse= 178 1.00D-06 NBFU= 178 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=145078887. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1253.07342617 A.U. after 12 cycles Convg = 0.4663D-08 -V/T = 2.0652 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3081 NPrTT= 10138 LenC2= 2903 LenP2D= 7243. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.001074594 0.001532833 0.001285688 2 7 0.000173778 -0.000663138 -0.000655899 3 7 0.000189545 -0.000108106 -0.000369126 4 17 -0.000347961 -0.000436314 -0.000836981 5 17 0.000989500 0.000019879 -0.000035728 6 15 0.000485320 0.001014383 -0.001004870 7 15 0.000715285 -0.002292103 0.000243749 8 17 -0.000051207 -0.000115601 0.000184689 9 17 0.000010433 -0.000029934 0.000638038 10 17 -0.000500157 -0.000216210 0.000339454 11 17 0.000036015 0.000633019 0.000257885 12 17 -0.000503245 0.000429513 -0.000044489 13 17 -0.000122713 0.000231780 -0.000002408 ------------------------------------------------------------------- Cartesian Forces: Max 0.002292103 RMS 0.000682764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001151085 RMS 0.000459648 Search for a local minimum. Step number 6 out of a maximum of 62 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -1.77D-04 DEPred=-1.41D-04 R= 1.25D+00 SS= 1.41D+00 RLast= 1.38D-01 DXNew= 1.4270D+00 4.1471D-01 Trust test= 1.25D+00 RLast= 1.38D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00210 0.00230 0.00970 0.02672 0.03068 Eigenvalues --- 0.03358 0.05669 0.07230 0.08246 0.08662 Eigenvalues --- 0.09067 0.09571 0.16276 0.21343 0.22304 Eigenvalues --- 0.24977 0.25000 0.25000 0.25003 0.25238 Eigenvalues --- 0.28449 0.29886 0.30383 0.30384 0.30384 Eigenvalues --- 0.30384 0.30384 0.30495 0.30758 0.39082 Eigenvalues --- 0.48867 0.64833 0.65520 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-2.15074856D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.35773 -0.35773 Iteration 1 RMS(Cart)= 0.05236553 RMS(Int)= 0.00083158 Iteration 2 RMS(Cart)= 0.00134599 RMS(Int)= 0.00007256 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00007256 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.95908 0.00042 -0.00041 0.00006 -0.00035 2.95874 R2 2.96479 0.00115 0.00011 0.00398 0.00409 2.96888 R3 3.90514 -0.00100 0.00480 -0.00134 0.00347 3.90861 R4 3.90863 -0.00099 0.00540 -0.00110 0.00429 3.91293 R5 2.89300 0.00026 0.00032 0.00102 0.00134 2.89435 R6 2.89746 0.00108 0.00122 0.00276 0.00398 2.90144 R7 3.88506 -0.00006 0.00160 0.00019 0.00179 3.88685 R8 3.88636 -0.00055 0.00086 -0.00145 -0.00059 3.88577 R9 3.88224 -0.00055 0.00017 -0.00170 -0.00153 3.88071 R10 3.88252 -0.00060 0.00021 -0.00185 -0.00164 3.88088 R11 3.88220 -0.00057 0.00016 -0.00175 -0.00159 3.88061 R12 3.88966 -0.00002 0.00244 0.00056 0.00300 3.89265 A1 1.97927 0.00052 -0.00668 -0.00034 -0.00694 1.97233 A2 1.90814 -0.00012 0.00141 -0.00001 0.00132 1.90947 A3 1.91481 -0.00022 0.00240 -0.00014 0.00240 1.91721 A4 1.91597 -0.00018 0.00259 0.00063 0.00321 1.91918 A5 1.91482 -0.00013 0.00213 0.00079 0.00297 1.91779 A6 1.82446 0.00010 -0.00138 -0.00098 -0.00257 1.82189 A7 1.99264 -0.00027 0.00194 -0.00019 0.00170 1.99434 A8 1.96853 -0.00061 -0.00053 -0.00116 -0.00160 1.96694 A9 1.95869 -0.00059 -0.00203 -0.00164 -0.00372 1.95497 A10 1.84296 0.00048 -0.00024 0.00045 0.00032 1.84327 A11 1.84505 0.00055 0.00036 0.00094 0.00113 1.84618 A12 1.84392 0.00063 0.00055 0.00199 0.00261 1.84654 A13 1.95741 -0.00062 -0.00231 -0.00180 -0.00416 1.95325 A14 1.95854 -0.00058 -0.00204 -0.00161 -0.00371 1.95484 A15 2.00312 -0.00039 0.00353 -0.00018 0.00343 2.00655 A16 1.84431 0.00070 0.00086 0.00224 0.00299 1.84730 A17 1.84391 0.00054 -0.00003 0.00094 0.00097 1.84488 A18 1.84442 0.00054 0.00004 0.00087 0.00097 1.84539 A19 3.25800 0.00014 0.01033 0.00742 0.01775 3.27576 A20 2.86264 -0.00037 -0.02923 -0.01708 -0.04628 2.81635 A21 3.33101 0.00080 0.02366 0.02822 0.05191 3.38292 A22 3.14755 0.00013 0.00132 0.00398 0.00537 3.15292 D1 -3.13767 0.00003 0.00451 0.01956 0.02403 -3.11364 D2 1.08726 0.00008 0.00811 0.02350 0.03165 1.11891 D3 -1.05084 0.00001 0.00290 0.01620 0.01921 -1.03163 D4 -0.95495 0.00011 0.00756 0.02184 0.02928 -0.92568 D5 -3.01320 0.00016 0.01116 0.02578 0.03689 -2.97631 D6 1.13188 0.00009 0.00596 0.01848 0.02445 1.15633 D7 0.99438 -0.00006 0.00348 0.01608 0.01950 1.01388 D8 -1.06387 -0.00001 0.00708 0.02002 0.02711 -1.03676 D9 3.08121 -0.00008 0.00187 0.01272 0.01467 3.09588 D10 -1.07910 0.00000 -0.00084 0.00618 0.00538 -1.07372 D11 1.10465 0.00006 0.00922 0.01373 0.02307 1.12772 D12 -3.12940 0.00002 0.00403 0.00911 0.01321 -3.11619 D13 3.02816 -0.00006 -0.00362 0.00413 0.00048 3.02864 D14 -1.07128 0.00000 0.00644 0.01168 0.01817 -1.05310 D15 0.97786 -0.00004 0.00125 0.00705 0.00831 0.98617 D16 1.10509 0.00004 0.00269 0.00847 0.01103 1.11612 D17 -2.99435 0.00010 0.01276 0.01602 0.02873 -2.96562 D18 -0.94521 0.00006 0.00757 0.01140 0.01886 -0.92634 Item Value Threshold Converged? Maximum Force 0.001151 0.000450 NO RMS Force 0.000460 0.000300 NO Maximum Displacement 0.144369 0.001800 NO RMS Displacement 0.052159 0.001200 NO Predicted change in Energy=-4.496034D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.796547 0.390873 -0.288159 2 7 0 -0.301473 1.228030 -1.515137 3 7 0 -0.264653 -1.087378 -0.298610 4 17 0 -0.226570 1.333998 1.462183 5 17 0 -2.866179 0.394119 -0.223907 6 15 0 -0.033393 2.234662 -2.637941 7 15 0 -0.010371 -2.544957 0.111483 8 17 0 -0.830381 4.101785 -2.307440 9 17 0 -0.789897 1.622795 -4.449440 10 17 0 1.975748 2.531036 -2.942434 11 17 0 -0.603053 -3.865565 -1.345324 12 17 0 1.983860 -2.918236 0.428816 13 17 0 -0.971526 -3.144455 1.831944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 N 1.565696 0.000000 3 N 1.571065 2.615800 0.000000 4 Cl 2.068347 2.980147 2.994145 0.000000 5 Cl 2.070632 2.990050 2.994720 3.270140 0.000000 6 P 3.082764 1.531622 4.069632 4.202325 4.152088 7 P 3.065434 4.118988 1.535374 4.113080 4.111726 8 Cl 4.224867 3.027532 5.593108 4.715431 4.715121 9 Cl 4.339808 3.000756 4.985009 5.945421 4.865771 10 Cl 4.394438 2.986760 5.010202 5.067915 5.949879 11 Cl 4.390023 5.105341 2.988051 5.921089 4.952194 12 Cl 4.381201 5.117932 2.989482 4.902585 5.909367 13 Cl 4.126015 5.547120 3.044749 4.555022 4.509738 6 7 8 9 10 6 P 0.000000 7 P 5.514039 0.000000 8 Cl 2.056834 7.120588 0.000000 9 Cl 2.056261 6.227346 3.276461 0.000000 10 Cl 2.053582 6.247942 3.277931 3.277920 0.000000 11 Cl 6.261641 2.053671 8.028450 6.308133 7.079370 12 Cl 6.326664 2.053533 8.042869 7.218870 6.407804 13 Cl 7.056548 2.059903 8.346401 7.887677 7.980746 11 12 13 11 Cl 0.000000 12 Cl 3.276756 0.000000 13 Cl 3.278841 3.279367 0.000000 Stoichiometry Cl8N2P3(1+) Framework group C1[X(Cl8N2P3)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.002810 0.907297 -0.011984 2 7 0 -1.337024 0.098389 -0.055793 3 7 0 1.276094 -0.013017 -0.015654 4 17 0 0.070298 2.212411 -1.615163 5 17 0 0.027519 2.136924 1.653826 6 15 0 -2.771385 -0.437053 -0.013692 7 15 0 2.742561 -0.467692 -0.004732 8 17 0 -4.220193 1.022098 -0.062704 9 17 0 -3.156322 -1.542525 1.676859 10 17 0 -3.176058 -1.679201 -1.598150 11 17 0 3.148948 -1.706992 1.581631 12 17 0 3.229489 -1.535829 -1.689660 13 17 0 4.124361 1.055710 0.109611 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3680035 0.1361641 0.1276220 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 178 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 178 basis functions, 298 primitive gaussians, 183 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 941.5691382034 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3081 NPrTT= 10138 LenC2= 2899 LenP2D= 7235. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 178 RedAO= T NBF= 178 NBsUse= 178 1.00D-06 NBFU= 178 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=145078887. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1253.07349006 A.U. after 16 cycles Convg = 0.4050D-08 -V/T = 2.0652 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3081 NPrTT= 10138 LenC2= 2899 LenP2D= 7235. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000736144 0.000490773 0.001279501 2 7 -0.000039004 -0.000321594 -0.000660652 3 7 -0.000485418 0.000392454 0.000318340 4 17 -0.000362983 -0.000593597 -0.000983133 5 17 0.001305774 -0.000047316 -0.000083572 6 15 0.000428027 0.000902297 -0.000964125 7 15 0.000558390 -0.001509386 0.000068748 8 17 0.000043226 -0.000183320 0.000154528 9 17 0.000135185 0.000046082 0.000654965 10 17 -0.000521599 -0.000169612 0.000195342 11 17 0.000143770 0.000499231 0.000306868 12 17 -0.000469374 0.000228064 -0.000088513 13 17 0.000000148 0.000265924 -0.000198296 ------------------------------------------------------------------- Cartesian Forces: Max 0.001509386 RMS 0.000571567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001309890 RMS 0.000403263 Search for a local minimum. Step number 7 out of a maximum of 62 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 DE= -6.39D-05 DEPred=-4.50D-05 R= 1.42D+00 SS= 1.41D+00 RLast= 1.18D-01 DXNew= 1.4270D+00 3.5447D-01 Trust test= 1.42D+00 RLast= 1.18D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00142 0.00232 0.01059 0.02653 0.03053 Eigenvalues --- 0.03311 0.05722 0.07137 0.08202 0.08698 Eigenvalues --- 0.09292 0.09660 0.16751 0.21538 0.23015 Eigenvalues --- 0.24843 0.25000 0.25001 0.25018 0.25029 Eigenvalues --- 0.27939 0.29809 0.30383 0.30384 0.30384 Eigenvalues --- 0.30384 0.30385 0.30480 0.31087 0.38255 Eigenvalues --- 0.49517 0.64245 0.65323 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-1.63951700D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.94339 -1.17218 0.22879 Iteration 1 RMS(Cart)= 0.06117127 RMS(Int)= 0.00131078 Iteration 2 RMS(Cart)= 0.00163707 RMS(Int)= 0.00008973 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00008973 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.95874 0.00065 -0.00007 0.00224 0.00216 2.96090 R2 2.96888 0.00003 0.00379 -0.00255 0.00124 2.97012 R3 3.90861 -0.00120 0.00020 -0.00090 -0.00070 3.90791 R4 3.91293 -0.00131 0.00060 -0.00112 -0.00052 3.91240 R5 2.89435 0.00035 0.00106 0.00095 0.00202 2.89636 R6 2.90144 0.00055 0.00298 0.00110 0.00407 2.90551 R7 3.88685 -0.00016 0.00067 0.00022 0.00089 3.88774 R8 3.88577 -0.00064 -0.00111 -0.00164 -0.00275 3.88302 R9 3.88071 -0.00055 -0.00155 -0.00162 -0.00317 3.87754 R10 3.88088 -0.00058 -0.00168 -0.00168 -0.00336 3.87751 R11 3.88061 -0.00051 -0.00160 -0.00133 -0.00294 3.87768 R12 3.89265 -0.00024 0.00127 0.00019 0.00146 3.89411 A1 1.97233 0.00088 -0.00227 -0.00152 -0.00375 1.96858 A2 1.90947 -0.00008 0.00035 0.00111 0.00139 1.91086 A3 1.91721 -0.00028 0.00074 0.00058 0.00129 1.91850 A4 1.91918 -0.00040 0.00137 -0.00019 0.00142 1.92060 A5 1.91779 -0.00031 0.00144 -0.00014 0.00119 1.91898 A6 1.82189 0.00012 -0.00155 0.00032 -0.00131 1.82058 A7 1.99434 -0.00027 0.00036 -0.00005 0.00030 1.99465 A8 1.96694 -0.00041 -0.00117 -0.00115 -0.00226 1.96467 A9 1.95497 -0.00028 -0.00221 -0.00154 -0.00381 1.95116 A10 1.84327 0.00037 0.00045 0.00121 0.00179 1.84506 A11 1.84618 0.00037 0.00083 0.00107 0.00177 1.84795 A12 1.84654 0.00033 0.00211 0.00077 0.00289 1.84943 A13 1.95325 -0.00023 -0.00245 -0.00120 -0.00362 1.94963 A14 1.95484 -0.00018 -0.00219 -0.00094 -0.00311 1.95172 A15 2.00655 -0.00049 0.00097 0.00003 0.00097 2.00752 A16 1.84730 0.00033 0.00227 0.00055 0.00286 1.85016 A17 1.84488 0.00034 0.00093 0.00107 0.00198 1.84686 A18 1.84539 0.00034 0.00089 0.00072 0.00157 1.84696 A19 3.27576 -0.00002 0.01014 0.00182 0.01211 3.28786 A20 2.81635 0.00015 -0.02497 -0.00322 -0.02819 2.78816 A21 3.38292 0.00066 0.03384 0.02666 0.06050 3.44342 A22 3.15292 0.00022 0.00422 0.00751 0.01185 3.16478 D1 -3.11364 0.00007 0.01979 0.03680 0.05670 -3.05694 D2 1.11891 0.00007 0.02467 0.03788 0.06276 1.18168 D3 -1.03163 0.00005 0.01626 0.03315 0.04961 -0.98202 D4 -0.92568 0.00011 0.02278 0.03489 0.05746 -0.86822 D5 -2.97631 0.00011 0.02767 0.03597 0.06352 -2.91280 D6 1.15633 0.00009 0.01926 0.03124 0.05037 1.20670 D7 1.01388 0.00001 0.01617 0.03232 0.04839 1.06227 D8 -1.03676 0.00001 0.02105 0.03340 0.05445 -0.98231 D9 3.09588 -0.00002 0.01264 0.02866 0.04130 3.13718 D10 -1.07372 0.00004 0.00561 0.00694 0.01268 -1.06104 D11 1.12772 0.00003 0.01587 0.00711 0.02309 1.15081 D12 -3.11619 0.00001 0.00988 0.00525 0.01524 -3.10095 D13 3.02864 -0.00003 0.00277 0.00786 0.01055 3.03919 D14 -1.05310 -0.00005 0.01303 0.00804 0.02095 -1.03215 D15 0.98617 -0.00007 0.00704 0.00618 0.01311 0.99928 D16 1.11612 0.00008 0.00869 0.00838 0.01705 1.13317 D17 -2.96562 0.00007 0.01895 0.00856 0.02745 -2.93817 D18 -0.92634 0.00004 0.01295 0.00670 0.01961 -0.90674 Item Value Threshold Converged? Maximum Force 0.001310 0.000450 NO RMS Force 0.000403 0.000300 NO Maximum Displacement 0.183404 0.001800 NO RMS Displacement 0.060966 0.001200 NO Predicted change in Energy=-3.430069D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.787538 0.371258 -0.320491 2 7 0 -0.290501 1.203437 -1.551515 3 7 0 -0.246100 -1.104253 -0.324389 4 17 0 -0.230875 1.325837 1.427488 5 17 0 -2.857083 0.364143 -0.263004 6 15 0 -0.038416 2.248557 -2.643905 7 15 0 -0.004767 -2.553219 0.129755 8 17 0 -0.782805 4.117779 -2.214495 9 17 0 -0.868486 1.719849 -4.447702 10 17 0 1.965348 2.510368 -2.999847 11 17 0 -0.557680 -3.902897 -1.313475 12 17 0 1.979223 -2.912946 0.510534 13 17 0 -1.014756 -3.111205 1.837080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 N 1.566840 0.000000 3 N 1.571720 2.614047 0.000000 4 Cl 2.067976 2.982112 2.995771 0.000000 5 Cl 2.070355 2.991993 2.996196 3.267964 0.000000 6 P 3.079559 1.532689 4.082232 4.179078 4.143016 7 P 3.060722 4.125625 1.537528 4.096623 4.098898 8 Cl 4.198058 3.029075 5.579442 4.622078 4.711765 9 Cl 4.342709 2.998108 5.036330 5.922808 4.827438 10 Cl 4.396945 2.982380 5.011393 5.082107 5.945791 11 Cl 4.394003 5.118858 2.984591 5.912643 4.959675 12 Cl 4.373965 5.133060 2.986725 4.867507 5.893007 13 Cl 4.102961 5.533828 3.048054 4.524332 4.458987 6 7 8 9 10 6 P 0.000000 7 P 5.545392 0.000000 8 Cl 2.057303 7.113583 0.000000 9 Cl 2.054808 6.321253 3.277899 0.000000 10 Cl 2.051905 6.270222 3.279161 3.278997 0.000000 11 Cl 6.315067 2.051891 8.074266 6.444785 7.095033 12 Cl 6.376713 2.051978 8.030298 7.359099 6.460287 13 Cl 7.054042 2.060675 8.290191 7.928364 7.992431 11 12 13 11 Cl 0.000000 12 Cl 3.277635 0.000000 13 Cl 3.280501 3.280692 0.000000 Stoichiometry Cl8N2P3(1+) Framework group C1[X(Cl8N2P3)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.003713 0.866823 -0.008250 2 7 0 -1.333716 0.051283 -0.042381 3 7 0 1.278026 -0.053194 -0.008759 4 17 0 0.063545 2.161336 -1.619827 5 17 0 0.030217 2.109396 1.647553 6 15 0 -2.786099 -0.437259 -0.010005 7 15 0 2.759217 -0.465540 -0.002671 8 17 0 -4.186565 1.060784 -0.174503 9 17 0 -3.242943 -1.438069 1.725480 10 17 0 -3.183342 -1.747487 -1.538341 11 17 0 3.194271 -1.709136 1.570368 12 17 0 3.270177 -1.499779 -1.699693 13 17 0 4.098015 1.095486 0.128484 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3719779 0.1351385 0.1271907 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 178 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 178 basis functions, 298 primitive gaussians, 183 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 941.5421144213 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3081 NPrTT= 10138 LenC2= 2896 LenP2D= 7231. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 178 RedAO= T NBF= 178 NBsUse= 178 1.00D-06 NBFU= 178 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=145078887. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1253.07355107 A.U. after 12 cycles Convg = 0.5394D-08 -V/T = 2.0652 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3081 NPrTT= 10138 LenC2= 2896 LenP2D= 7231. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000154690 0.000383758 0.000197795 2 7 -0.000324004 -0.000447367 -0.000160035 3 7 -0.000676262 -0.000308545 0.000840403 4 17 -0.000209445 -0.000336467 -0.000522760 5 17 0.000964166 -0.000045209 -0.000102280 6 15 0.000066801 0.000329247 -0.000167804 7 15 0.000203565 0.000147590 -0.000288156 8 17 0.000100302 -0.000050839 -0.000010413 9 17 0.000166296 0.000081410 0.000379848 10 17 -0.000223692 -0.000012771 -0.000057824 11 17 0.000126396 0.000171993 0.000210508 12 17 -0.000145860 -0.000087039 -0.000013573 13 17 0.000106425 0.000174237 -0.000305710 ------------------------------------------------------------------- Cartesian Forces: Max 0.000964166 RMS 0.000318592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000966746 RMS 0.000268884 Search for a local minimum. Step number 8 out of a maximum of 62 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 DE= -6.10D-05 DEPred=-3.43D-05 R= 1.78D+00 SS= 1.41D+00 RLast= 1.86D-01 DXNew= 1.4270D+00 5.5709D-01 Trust test= 1.78D+00 RLast= 1.86D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00084 0.00231 0.01503 0.02569 0.03031 Eigenvalues --- 0.03135 0.05679 0.07118 0.08144 0.08734 Eigenvalues --- 0.09564 0.09877 0.17070 0.21680 0.23015 Eigenvalues --- 0.24278 0.24999 0.25003 0.25013 0.25509 Eigenvalues --- 0.27161 0.29859 0.30159 0.30384 0.30384 Eigenvalues --- 0.30384 0.30384 0.30868 0.31191 0.32425 Eigenvalues --- 0.50234 0.65352 0.66419 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-1.01674665D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.01656 -1.64240 0.47280 0.15304 Iteration 1 RMS(Cart)= 0.05891157 RMS(Int)= 0.00142956 Iteration 2 RMS(Cart)= 0.00165283 RMS(Int)= 0.00010068 Iteration 3 RMS(Cart)= 0.00000109 RMS(Int)= 0.00010068 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010068 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.96090 -0.00011 0.00259 -0.00229 0.00030 2.96120 R2 2.97012 -0.00022 -0.00135 0.00178 0.00044 2.97056 R3 3.90791 -0.00065 -0.00494 0.00073 -0.00420 3.90371 R4 3.91240 -0.00097 -0.00553 -0.00042 -0.00594 3.90646 R5 2.89636 0.00013 0.00107 0.00020 0.00128 2.89764 R6 2.90551 -0.00046 0.00113 -0.00045 0.00066 2.90617 R7 3.88774 -0.00008 -0.00091 0.00068 -0.00023 3.88751 R8 3.88302 -0.00042 -0.00279 -0.00096 -0.00375 3.87927 R9 3.87754 -0.00020 -0.00234 -0.00032 -0.00266 3.87488 R10 3.87751 -0.00030 -0.00248 -0.00086 -0.00334 3.87417 R11 3.87768 -0.00012 -0.00206 -0.00008 -0.00214 3.87553 R12 3.89411 -0.00035 -0.00144 -0.00012 -0.00156 3.89256 A1 1.96858 0.00062 0.00339 -0.00214 0.00119 1.96978 A2 1.91086 0.00002 -0.00002 0.00120 0.00127 1.91212 A3 1.91850 -0.00021 -0.00122 -0.00040 -0.00188 1.91662 A4 1.92060 -0.00029 -0.00167 0.00141 0.00006 1.92066 A5 1.91898 -0.00023 -0.00156 0.00032 -0.00146 1.91753 A6 1.82058 0.00005 0.00087 -0.00023 0.00078 1.82136 A7 1.99465 0.00009 -0.00159 0.00207 0.00056 1.99520 A8 1.96467 -0.00016 -0.00107 -0.00162 -0.00278 1.96189 A9 1.95116 0.00015 -0.00068 -0.00049 -0.00116 1.95000 A10 1.84506 0.00004 0.00172 0.00015 0.00186 1.84693 A11 1.84795 -0.00005 0.00094 0.00015 0.00122 1.84917 A12 1.84943 -0.00009 0.00107 -0.00029 0.00065 1.85008 A13 1.94963 0.00011 -0.00009 -0.00127 -0.00132 1.94831 A14 1.95172 0.00035 0.00003 0.00072 0.00080 1.95252 A15 2.00752 -0.00037 -0.00267 -0.00021 -0.00295 2.00457 A16 1.85016 -0.00009 0.00067 0.00060 0.00139 1.85155 A17 1.84686 0.00002 0.00142 0.00004 0.00139 1.84826 A18 1.84696 -0.00002 0.00097 0.00023 0.00114 1.84810 A19 3.28786 -0.00007 -0.00322 0.00575 0.00268 3.29055 A20 2.78816 0.00069 0.01282 0.00670 0.01951 2.80768 A21 3.44342 0.00040 0.01889 0.02286 0.04168 3.48510 A22 3.16478 0.00020 0.00812 0.00402 0.01214 3.17692 D1 -3.05694 0.00005 0.04067 0.03209 0.07293 -2.98401 D2 1.18168 0.00002 0.04053 0.03452 0.07521 1.25689 D3 -0.98202 0.00008 0.03717 0.03118 0.06840 -0.91362 D4 -0.86822 0.00009 0.03685 0.03289 0.06968 -0.79854 D5 -2.91280 0.00007 0.03671 0.03532 0.07196 -2.84083 D6 1.20670 0.00013 0.03335 0.03198 0.06516 1.27185 D7 1.06227 0.00002 0.03550 0.02956 0.06506 1.12733 D8 -0.98231 0.00000 0.03536 0.03199 0.06734 -0.91496 D9 3.13718 0.00006 0.03200 0.02865 0.06053 -3.08547 D10 -1.06104 0.00006 0.00989 0.01362 0.02356 -1.03748 D11 1.15081 0.00003 0.00509 0.01092 0.01596 1.16677 D12 -3.10095 0.00005 0.00550 0.01214 0.01765 -3.08330 D13 3.03919 0.00000 0.01198 0.01276 0.02469 3.06388 D14 -1.03215 -0.00002 0.00717 0.01005 0.01710 -1.01505 D15 0.99928 0.00000 0.00759 0.01128 0.01879 1.01807 D16 1.13317 0.00001 0.00927 0.01097 0.02037 1.15354 D17 -2.93817 -0.00002 0.00447 0.00826 0.01277 -2.92539 D18 -0.90674 0.00000 0.00489 0.00949 0.01446 -0.89227 Item Value Threshold Converged? Maximum Force 0.000967 0.000450 NO RMS Force 0.000269 0.000300 YES Maximum Displacement 0.175252 0.001800 NO RMS Displacement 0.058995 0.001200 NO Predicted change in Energy=-1.666001D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.802704 0.365111 -0.334816 2 7 0 -0.301280 1.181747 -1.574638 3 7 0 -0.258008 -1.109307 -0.313861 4 17 0 -0.262930 1.344117 1.402286 5 17 0 -2.869469 0.351121 -0.294265 6 15 0 -0.039109 2.246779 -2.646170 7 15 0 0.005796 -2.553882 0.142960 8 17 0 -0.690066 4.132395 -2.143475 9 17 0 -0.946056 1.799340 -4.432600 10 17 0 1.960903 2.432428 -3.058512 11 17 0 -0.492379 -3.909486 -1.312084 12 17 0 1.987885 -2.872724 0.562041 13 17 0 -1.027020 -3.130930 1.829168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 N 1.566997 0.000000 3 N 1.571955 2.615409 0.000000 4 Cl 2.065752 2.981596 2.994073 0.000000 5 Cl 2.067210 2.987456 2.992150 3.264716 0.000000 6 P 3.076704 1.533365 4.092786 4.153901 4.139555 7 P 3.066344 4.123028 1.537880 4.105181 4.110639 8 Cl 4.180474 3.030026 5.568627 4.530934 4.739980 9 Cl 4.343892 2.994178 5.088974 5.892349 4.787763 10 Cl 4.396572 2.980529 5.000057 5.101821 5.941834 11 Cl 4.395855 5.101579 2.982010 5.917838 4.983903 12 Cl 4.367529 5.122929 2.986784 4.853239 5.892395 13 Cl 4.117699 5.541821 3.044817 4.559837 4.475295 6 7 8 9 10 6 P 0.000000 7 P 5.552262 0.000000 8 Cl 2.057182 7.100585 0.000000 9 Cl 2.052823 6.386886 3.278532 0.000000 10 Cl 2.050498 6.239804 3.279454 3.277091 0.000000 11 Cl 6.315444 2.050121 8.087160 6.521821 7.020576 12 Cl 6.372647 2.050845 7.972637 7.441951 6.422910 13 Cl 7.065718 2.059852 8.285610 7.970186 7.985490 11 12 13 11 Cl 0.000000 12 Cl 3.277030 0.000000 13 Cl 3.280160 3.280538 0.000000 Stoichiometry Cl8N2P3(1+) Framework group C1[X(Cl8N2P3)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.001831 0.862833 -0.002707 2 7 0 -1.325775 0.030536 -0.017764 3 7 0 1.288599 -0.040072 0.002940 4 17 0 0.037827 2.136708 -1.628523 5 17 0 0.020487 2.122700 1.636117 6 15 0 -2.784377 -0.442217 -0.003961 7 15 0 2.767852 -0.460638 0.000360 8 17 0 -4.162284 1.052288 -0.319914 9 17 0 -3.306534 -1.317279 1.778089 10 17 0 -3.139406 -1.851050 -1.450917 11 17 0 3.199617 -1.714896 1.563502 12 17 0 3.268018 -1.484616 -1.704711 13 17 0 4.110549 1.095384 0.138025 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3727252 0.1350439 0.1271558 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 178 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 178 basis functions, 298 primitive gaussians, 183 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 941.6776009531 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3081 NPrTT= 10138 LenC2= 2896 LenP2D= 7225. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 178 RedAO= T NBF= 178 NBsUse= 178 1.00D-06 NBFU= 178 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=145078887. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1253.07360713 A.U. after 11 cycles Convg = 0.8681D-08 -V/T = 2.0652 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3081 NPrTT= 10138 LenC2= 2896 LenP2D= 7225. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000336082 -0.001132765 -0.000158310 2 7 0.000077962 -0.000110572 -0.000342530 3 7 -0.000536544 -0.000310962 0.000905620 4 17 0.000043311 0.000009832 0.000211595 5 17 0.000069399 -0.000082949 0.000007558 6 15 -0.000229756 -0.000240634 0.000380413 7 15 -0.000422469 0.002048170 -0.000547112 8 17 0.000061860 0.000144257 -0.000114734 9 17 0.000009436 0.000088826 -0.000061767 10 17 0.000195290 0.000141959 -0.000158395 11 17 0.000041919 -0.000276236 -0.000063093 12 17 0.000253715 -0.000285666 0.000121997 13 17 0.000099796 0.000006739 -0.000181243 ------------------------------------------------------------------- Cartesian Forces: Max 0.002048170 RMS 0.000457613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001603937 RMS 0.000344260 Search for a local minimum. Step number 9 out of a maximum of 62 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 DE= -5.61D-05 DEPred=-1.67D-05 R= 3.37D+00 SS= 1.41D+00 RLast= 2.19D-01 DXNew= 1.4270D+00 6.5684D-01 Trust test= 3.37D+00 RLast= 2.19D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00062 0.00234 0.01356 0.02366 0.02691 Eigenvalues --- 0.03132 0.05641 0.07138 0.08128 0.08696 Eigenvalues --- 0.08992 0.09707 0.17024 0.21659 0.22213 Eigenvalues --- 0.24543 0.24994 0.25002 0.25012 0.25344 Eigenvalues --- 0.28394 0.29369 0.30007 0.30383 0.30384 Eigenvalues --- 0.30384 0.30385 0.30543 0.31020 0.39093 Eigenvalues --- 0.51451 0.65303 0.78646 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-9.32281261D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.38689 -0.01793 -1.33175 1.24144 -0.27865 Iteration 1 RMS(Cart)= 0.03894688 RMS(Int)= 0.00059290 Iteration 2 RMS(Cart)= 0.00068907 RMS(Int)= 0.00004061 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00004061 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.96120 0.00027 0.00093 0.00038 0.00131 2.96251 R2 2.97056 -0.00129 -0.00322 -0.00022 -0.00345 2.96712 R3 3.90371 0.00020 -0.00148 0.00086 -0.00062 3.90308 R4 3.90646 -0.00007 -0.00242 -0.00011 -0.00253 3.90393 R5 2.89764 0.00006 0.00020 0.00040 0.00059 2.89823 R6 2.90617 -0.00160 -0.00112 -0.00174 -0.00286 2.90331 R7 3.88751 0.00009 -0.00024 0.00059 0.00035 3.88786 R8 3.87927 0.00003 -0.00122 -0.00019 -0.00141 3.87786 R9 3.87488 0.00024 -0.00060 0.00054 -0.00006 3.87482 R10 3.87417 0.00022 -0.00079 0.00031 -0.00048 3.87369 R11 3.87553 0.00032 -0.00026 0.00072 0.00046 3.87600 R12 3.89256 -0.00020 -0.00105 -0.00041 -0.00146 3.89109 A1 1.96978 0.00013 0.00055 0.00069 0.00125 1.97103 A2 1.91212 0.00017 0.00082 0.00091 0.00185 1.91397 A3 1.91662 0.00007 -0.00070 0.00008 -0.00068 1.91594 A4 1.92066 -0.00023 -0.00053 -0.00026 -0.00079 1.91986 A5 1.91753 -0.00014 -0.00133 -0.00041 -0.00178 1.91575 A6 1.82136 -0.00001 0.00122 -0.00115 0.00005 1.82141 A7 1.99520 0.00033 0.00020 0.00171 0.00192 1.99713 A8 1.96189 0.00011 -0.00079 -0.00031 -0.00112 1.96076 A9 1.95000 0.00030 0.00015 0.00066 0.00083 1.95082 A10 1.84693 -0.00022 0.00089 -0.00126 -0.00040 1.84653 A11 1.84917 -0.00034 0.00032 -0.00125 -0.00087 1.84830 A12 1.85008 -0.00026 -0.00077 0.00022 -0.00057 1.84951 A13 1.94831 0.00033 0.00036 0.00032 0.00064 1.94895 A14 1.95252 0.00056 0.00114 0.00198 0.00309 1.95561 A15 2.00457 -0.00007 -0.00133 -0.00069 -0.00197 2.00260 A16 1.85155 -0.00043 -0.00061 -0.00008 -0.00077 1.85078 A17 1.84826 -0.00021 0.00031 -0.00094 -0.00059 1.84767 A18 1.84810 -0.00027 0.00012 -0.00072 -0.00056 1.84754 A19 3.29055 0.00011 -0.00354 0.00990 0.00633 3.29688 A20 2.80768 0.00043 0.01894 -0.00098 0.01797 2.82565 A21 3.48510 0.00014 0.00689 0.01604 0.02293 3.50804 A22 3.17692 0.00002 0.00493 -0.00040 0.00447 3.18139 D1 -2.98401 0.00000 0.02951 0.01445 0.04395 -2.94006 D2 1.25689 0.00004 0.02810 0.01918 0.04724 1.30412 D3 -0.91362 0.00001 0.02854 0.01431 0.04279 -0.87082 D4 -0.79854 -0.00002 0.02586 0.01738 0.04330 -0.75523 D5 -2.84083 0.00001 0.02445 0.02211 0.04659 -2.79424 D6 1.27185 -0.00001 0.02489 0.01724 0.04215 1.31400 D7 1.12733 0.00006 0.02697 0.01374 0.04073 1.16806 D8 -0.91496 0.00009 0.02556 0.01847 0.04402 -0.87094 D9 -3.08547 0.00007 0.02600 0.01360 0.03958 -3.04589 D10 -1.03748 0.00001 0.00796 0.01792 0.02578 -1.01170 D11 1.16677 0.00004 -0.00034 0.02031 0.01994 1.18671 D12 -3.08330 0.00005 0.00288 0.01986 0.02268 -3.06062 D13 3.06388 -0.00004 0.01016 0.01397 0.02416 3.08804 D14 -1.01505 -0.00001 0.00186 0.01636 0.01832 -0.99673 D15 1.01807 0.00000 0.00508 0.01591 0.02106 1.03913 D16 1.15354 0.00002 0.00565 0.01576 0.02138 1.17492 D17 -2.92539 0.00006 -0.00265 0.01816 0.01554 -2.90985 D18 -0.89227 0.00006 0.00056 0.01770 0.01828 -0.87399 Item Value Threshold Converged? Maximum Force 0.001604 0.000450 NO RMS Force 0.000344 0.000300 NO Maximum Displacement 0.111563 0.001800 NO RMS Displacement 0.039001 0.001200 NO Predicted change in Energy=-1.543685D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.808774 0.363814 -0.338163 2 7 0 -0.304285 1.169217 -1.584947 3 7 0 -0.263704 -1.108155 -0.299242 4 17 0 -0.279724 1.359013 1.392632 5 17 0 -2.874327 0.344917 -0.307314 6 15 0 -0.040223 2.242671 -2.648027 7 15 0 0.011880 -2.551271 0.150084 8 17 0 -0.631029 4.138042 -2.108327 9 17 0 -0.999250 1.841075 -4.417207 10 17 0 1.953245 2.384874 -3.106588 11 17 0 -0.441044 -3.902305 -1.323523 12 17 0 1.988987 -2.851443 0.606054 13 17 0 -1.046188 -3.153742 1.810602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 N 1.567690 0.000000 3 N 1.570130 2.615551 0.000000 4 Cl 2.065422 2.983723 2.991590 0.000000 5 Cl 2.065869 2.986123 2.987782 3.263460 0.000000 6 P 3.075101 1.533679 4.098142 4.143082 4.136732 7 P 3.067503 4.117319 1.536366 4.113305 4.114281 8 Cl 4.172514 3.032262 5.561502 4.483651 4.760654 9 Cl 4.342486 2.992669 5.118264 5.874039 4.758742 10 Cl 4.402001 2.981553 4.999731 5.126551 5.941617 11 Cl 4.393851 5.080096 2.981254 5.923258 4.999244 12 Cl 4.365420 5.121064 2.988851 4.847030 5.890907 13 Cl 4.128771 5.546904 3.041077 4.596425 4.479763 6 7 8 9 10 6 P 0.000000 7 P 5.551037 0.000000 8 Cl 2.057367 7.089475 0.000000 9 Cl 2.052075 6.416793 3.277586 0.000000 10 Cl 2.050467 6.224173 3.278505 3.275769 0.000000 11 Cl 6.298864 2.049866 8.080792 6.547434 6.959925 12 Cl 6.376263 2.051089 7.942623 7.495495 6.419035 13 Cl 7.071959 2.059078 8.288575 7.983483 7.990721 11 12 13 11 Cl 0.000000 12 Cl 3.276070 0.000000 13 Cl 3.278610 3.279422 0.000000 Stoichiometry Cl8N2P3(1+) Framework group C1[X(Cl8N2P3)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.001647 0.863833 -0.001705 2 7 0 -1.319532 0.019977 -0.008334 3 7 0 1.295600 -0.025536 0.002615 4 17 0 0.023049 2.134202 -1.630100 5 17 0 0.016345 2.126457 1.633343 6 15 0 -2.781016 -0.444993 -0.002189 7 15 0 2.770006 -0.457440 -0.000100 8 17 0 -4.147905 1.039809 -0.401860 9 17 0 -3.337461 -1.245282 1.803612 10 17 0 -3.119021 -1.909853 -1.396589 11 17 0 3.186271 -1.738287 1.545249 12 17 0 3.276042 -1.458024 -1.717576 13 17 0 4.120796 1.087326 0.169801 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3728200 0.1350533 0.1271504 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 178 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 178 basis functions, 298 primitive gaussians, 183 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 941.8133559228 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3081 NPrTT= 10138 LenC2= 2896 LenP2D= 7227. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 178 RedAO= T NBF= 178 NBsUse= 178 1.00D-06 NBFU= 178 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=145078887. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1253.07363689 A.U. after 12 cycles Convg = 0.5902D-08 -V/T = 2.0652 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3081 NPrTT= 10138 LenC2= 2896 LenP2D= 7227. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000068194 -0.000291619 -0.000326751 2 7 0.000273513 -0.000068947 -0.000015914 3 7 -0.000049914 -0.000413219 0.000538558 4 17 0.000128916 0.000113649 0.000239152 5 17 -0.000313130 -0.000032459 0.000019245 6 15 -0.000239892 -0.000206784 0.000243423 7 15 -0.000321503 0.001146982 -0.000233668 8 17 0.000024133 0.000155140 -0.000008589 9 17 -0.000097906 0.000035041 -0.000253391 10 17 0.000221819 0.000064704 -0.000054712 11 17 0.000023425 -0.000336112 -0.000207867 12 17 0.000249251 -0.000149712 0.000100961 13 17 0.000033094 -0.000016665 -0.000040447 ------------------------------------------------------------------- Cartesian Forces: Max 0.001146982 RMS 0.000275935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000718004 RMS 0.000181220 Search for a local minimum. Step number 10 out of a maximum of 62 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 DE= -2.98D-05 DEPred=-1.54D-05 R= 1.93D+00 SS= 1.41D+00 RLast= 1.48D-01 DXNew= 1.4270D+00 4.4422D-01 Trust test= 1.93D+00 RLast= 1.48D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00035 0.00237 0.01101 0.02158 0.02641 Eigenvalues --- 0.03184 0.05749 0.07141 0.08149 0.08638 Eigenvalues --- 0.08791 0.10032 0.17031 0.21661 0.22678 Eigenvalues --- 0.24661 0.24823 0.25002 0.25017 0.25260 Eigenvalues --- 0.28408 0.29615 0.30254 0.30369 0.30384 Eigenvalues --- 0.30384 0.30384 0.30744 0.35146 0.37850 Eigenvalues --- 0.50610 0.64325 0.65671 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-4.41955944D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.98965 -0.55664 -0.64379 0.30601 -0.09522 Iteration 1 RMS(Cart)= 0.08220169 RMS(Int)= 0.00262936 Iteration 2 RMS(Cart)= 0.00302142 RMS(Int)= 0.00013447 Iteration 3 RMS(Cart)= 0.00000404 RMS(Int)= 0.00013446 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013446 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.96251 0.00011 0.00094 0.00132 0.00226 2.96476 R2 2.96712 -0.00023 -0.00309 -0.00013 -0.00322 2.96389 R3 3.90308 0.00029 -0.00196 0.00172 -0.00024 3.90285 R4 3.90393 0.00031 -0.00456 0.00208 -0.00248 3.90144 R5 2.89823 0.00007 0.00084 0.00059 0.00143 2.89966 R6 2.90331 -0.00072 -0.00302 -0.00072 -0.00374 2.89957 R7 3.88786 0.00014 0.00023 0.00110 0.00133 3.88920 R8 3.87786 0.00026 -0.00250 0.00099 -0.00151 3.87635 R9 3.87482 0.00023 -0.00069 0.00058 -0.00010 3.87472 R10 3.87369 0.00037 -0.00137 0.00139 0.00002 3.87370 R11 3.87600 0.00028 0.00000 0.00089 0.00089 3.87688 R12 3.89109 -0.00005 -0.00214 0.00035 -0.00180 3.88930 A1 1.97103 -0.00005 0.00189 -0.00141 0.00055 1.97158 A2 1.91397 0.00006 0.00221 -0.00019 0.00226 1.91623 A3 1.91594 0.00009 -0.00153 0.00170 -0.00016 1.91578 A4 1.91986 -0.00011 -0.00075 -0.00095 -0.00120 1.91867 A5 1.91575 0.00001 -0.00236 0.00102 -0.00166 1.91409 A6 1.82141 0.00000 0.00042 -0.00005 0.00015 1.82157 A7 1.99713 0.00012 0.00224 0.00050 0.00268 1.99981 A8 1.96076 0.00021 -0.00199 0.00115 -0.00076 1.96001 A9 1.95082 0.00000 0.00077 -0.00145 -0.00069 1.95013 A10 1.84653 -0.00010 0.00006 -0.00002 0.00010 1.84663 A11 1.84830 -0.00016 -0.00059 -0.00100 -0.00176 1.84654 A12 1.84951 -0.00011 -0.00064 0.00081 0.00026 1.84977 A13 1.94895 0.00030 0.00043 0.00098 0.00140 1.95035 A14 1.95561 0.00022 0.00370 0.00000 0.00368 1.95929 A15 2.00260 -0.00003 -0.00310 0.00028 -0.00279 1.99981 A16 1.85078 -0.00025 -0.00048 -0.00077 -0.00130 1.84948 A17 1.84767 -0.00014 -0.00030 0.00011 -0.00016 1.84751 A18 1.84754 -0.00016 -0.00030 -0.00076 -0.00104 1.84650 A19 3.29688 0.00021 0.00656 0.01127 0.01803 3.31491 A20 2.82565 0.00034 0.02777 0.00386 0.03167 2.85732 A21 3.50804 0.00005 0.03294 0.01793 0.05086 3.55890 A22 3.18139 -0.00004 0.00769 0.00305 0.01075 3.19214 D1 -2.94006 0.00006 0.06541 0.02467 0.09022 -2.84984 D2 1.30412 0.00005 0.06910 0.02839 0.09768 1.40180 D3 -0.87082 -0.00001 0.06334 0.02264 0.08623 -0.78460 D4 -0.75523 0.00002 0.06371 0.02382 0.08727 -0.66796 D5 -2.79424 0.00001 0.06740 0.02755 0.09474 -2.69950 D6 1.31400 -0.00006 0.06164 0.02180 0.08328 1.39729 D7 1.16806 0.00006 0.06014 0.02135 0.08143 1.24949 D8 -0.87094 0.00005 0.06383 0.02507 0.08889 -0.78205 D9 -3.04589 -0.00002 0.05807 0.01932 0.07744 -2.96845 D10 -1.01170 0.00000 0.03355 0.02398 0.05750 -0.95420 D11 1.18671 -0.00002 0.02397 0.02206 0.04604 1.23274 D12 -3.06062 -0.00004 0.02813 0.02147 0.04959 -3.01103 D13 3.08804 0.00009 0.03243 0.02491 0.05730 -3.13784 D14 -0.99673 0.00007 0.02284 0.02298 0.04584 -0.95090 D15 1.03913 0.00005 0.02700 0.02240 0.04939 1.08852 D16 1.17492 0.00005 0.02744 0.02416 0.05160 1.22653 D17 -2.90985 0.00003 0.01786 0.02224 0.04014 -2.86972 D18 -0.87399 0.00001 0.02202 0.02165 0.04369 -0.83030 Item Value Threshold Converged? Maximum Force 0.000718 0.000450 NO RMS Force 0.000181 0.000300 YES Maximum Displacement 0.232450 0.001800 NO RMS Displacement 0.082481 0.001200 NO Predicted change in Energy=-2.879833D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.820040 0.360607 -0.347657 2 7 0 -0.308510 1.141908 -1.608335 3 7 0 -0.274197 -1.107965 -0.274815 4 17 0 -0.306133 1.388655 1.368289 5 17 0 -2.884388 0.336291 -0.331463 6 15 0 -0.043940 2.234245 -2.652986 7 15 0 0.022919 -2.547611 0.165050 8 17 0 -0.508022 4.141335 -2.033869 9 17 0 -1.108152 1.933234 -4.380578 10 17 0 1.929063 2.292106 -3.208051 11 17 0 -0.327256 -3.890339 -1.343742 12 17 0 1.984966 -2.805636 0.706060 13 17 0 -1.090746 -3.200122 1.768131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 N 1.568885 0.000000 3 N 1.568425 2.615603 0.000000 4 Cl 2.065297 2.986834 2.988966 0.000000 5 Cl 2.064554 2.985727 2.983652 3.262518 0.000000 6 P 3.070405 1.534436 4.108416 4.117574 4.130356 7 P 3.071023 4.106980 1.534386 4.129195 4.125028 8 Cl 4.151454 3.036025 5.541128 4.380946 4.798298 9 Cl 4.338273 2.991815 5.177033 5.830032 4.701125 10 Cl 4.412495 2.981407 5.001871 5.172544 5.938795 11 Cl 4.393810 5.039233 2.981111 5.934924 5.042621 12 Cl 4.359297 5.118550 2.991323 4.824910 5.887169 13 Cl 4.150739 5.555685 3.036033 4.672512 4.486832 6 7 8 9 10 6 P 0.000000 7 P 5.550851 0.000000 8 Cl 2.058074 7.061101 0.000000 9 Cl 2.051276 6.482286 3.277638 0.000000 10 Cl 2.050412 6.199521 3.276848 3.275406 0.000000 11 Cl 6.269363 2.049876 8.063295 6.614089 6.840267 12 Cl 6.387491 2.051559 7.872903 7.609083 6.427314 13 Cl 7.083390 2.058127 8.288049 8.009886 8.002887 11 12 13 11 Cl 0.000000 12 Cl 3.274849 0.000000 13 Cl 3.277661 3.277745 0.000000 Stoichiometry Cl8N2P3(1+) Framework group C1[X(Cl8N2P3)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000134 0.862870 0.001814 2 7 0 -1.306598 -0.005318 0.011752 3 7 0 1.308992 -0.001330 0.004393 4 17 0 -0.009104 2.121770 -1.635421 5 17 0 0.004857 2.136062 1.627036 6 15 0 -2.774677 -0.451592 0.002819 7 15 0 2.776174 -0.450442 0.000489 8 17 0 -4.109387 1.006980 -0.568832 9 17 0 -3.404336 -1.093459 1.846529 10 17 0 -3.082763 -2.023089 -1.277677 11 17 0 3.163597 -1.792605 1.500654 12 17 0 3.296204 -1.391388 -1.746818 13 17 0 4.138507 1.073024 0.243361 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3730769 0.1350092 0.1271264 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 178 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 178 basis functions, 298 primitive gaussians, 183 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 941.9359116990 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3081 NPrTT= 10138 LenC2= 2899 LenP2D= 7230. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 178 RedAO= T NBF= 178 NBsUse= 178 1.00D-06 NBFU= 178 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=145078887. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1253.07367428 A.U. after 12 cycles Convg = 0.5298D-08 -V/T = 2.0652 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3081 NPrTT= 10138 LenC2= 2899 LenP2D= 7230. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000019683 0.000011074 -0.000418963 2 7 0.000442650 0.000016709 0.000404460 3 7 0.000172060 -0.000018680 0.000087594 4 17 0.000188970 0.000188309 0.000260017 5 17 -0.000618957 -0.000016935 0.000021502 6 15 -0.000173320 0.000022289 0.000034937 7 15 -0.000127013 0.000164005 0.000138026 8 17 0.000015530 0.000099206 0.000088774 9 17 -0.000212777 0.000001889 -0.000435551 10 17 0.000160985 -0.000079157 -0.000014573 11 17 -0.000019466 -0.000326941 -0.000307024 12 17 0.000247000 -0.000013699 0.000087671 13 17 -0.000055980 -0.000048069 0.000053131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000618957 RMS 0.000212070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000618327 RMS 0.000183614 Search for a local minimum. Step number 11 out of a maximum of 62 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 DE= -3.74D-05 DEPred=-2.88D-05 R= 1.30D+00 SS= 1.41D+00 RLast= 3.09D-01 DXNew= 1.4270D+00 9.2557D-01 Trust test= 1.30D+00 RLast= 3.09D-01 DXMaxT set to 9.26D-01 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00009 0.00236 0.01144 0.02282 0.02651 Eigenvalues --- 0.03375 0.05732 0.07154 0.08103 0.08667 Eigenvalues --- 0.08885 0.10327 0.17135 0.21641 0.23046 Eigenvalues --- 0.24669 0.24938 0.25007 0.25108 0.25667 Eigenvalues --- 0.29119 0.29613 0.30304 0.30377 0.30384 Eigenvalues --- 0.30384 0.30520 0.30830 0.34673 0.41609 Eigenvalues --- 0.51024 0.64857 0.74813 Eigenvalue 1 is 9.04D-05 Eigenvector: D2 D5 D1 D8 D3 1 0.32109 0.30867 0.29719 0.29003 0.28675 D4 D6 D7 D9 D10 1 0.28477 0.27433 0.26613 0.25569 0.17525 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-4.36114140D-06. DidBck=F Rises=F RFO-DIIS coefs: -0.05238 2.51064 -0.96753 -0.67136 0.18062 Iteration 1 RMS(Cart)= 0.02135675 RMS(Int)= 0.00022087 Iteration 2 RMS(Cart)= 0.00021045 RMS(Int)= 0.00013444 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00013444 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.96476 0.00004 -0.00071 0.00143 0.00072 2.96548 R2 2.96389 0.00031 -0.00164 0.00010 -0.00155 2.96235 R3 3.90285 0.00036 -0.00260 0.00217 -0.00043 3.90242 R4 3.90144 0.00062 -0.00390 0.00249 -0.00141 3.90003 R5 2.89966 0.00023 -0.00038 0.00065 0.00027 2.89994 R6 2.89957 0.00021 -0.00064 -0.00101 -0.00165 2.89792 R7 3.88920 0.00012 -0.00117 0.00140 0.00023 3.88943 R8 3.87635 0.00048 -0.00182 0.00111 -0.00071 3.87564 R9 3.87472 0.00014 -0.00071 0.00077 0.00006 3.87477 R10 3.87370 0.00044 -0.00176 0.00164 -0.00011 3.87359 R11 3.87688 0.00026 -0.00078 0.00108 0.00029 3.87718 R12 3.88930 0.00009 -0.00127 0.00042 -0.00085 3.88845 A1 1.97158 -0.00017 0.00251 -0.00178 0.00081 1.97239 A2 1.91623 -0.00001 0.00068 -0.00008 0.00091 1.91715 A3 1.91578 0.00010 -0.00198 0.00193 -0.00045 1.91533 A4 1.91867 -0.00004 -0.00013 -0.00085 -0.00047 1.91819 A5 1.91409 0.00011 -0.00178 0.00117 -0.00093 1.91316 A6 1.82157 0.00003 0.00053 -0.00024 0.00006 1.82163 A7 1.99981 -0.00011 0.00020 0.00077 0.00096 2.00077 A8 1.96001 0.00032 -0.00180 0.00129 -0.00048 1.95953 A9 1.95013 -0.00024 0.00206 -0.00168 0.00036 1.95049 A10 1.84663 0.00003 -0.00010 -0.00014 -0.00018 1.84645 A11 1.84654 0.00004 0.00087 -0.00134 -0.00055 1.84600 A12 1.84977 -0.00003 -0.00130 0.00107 -0.00022 1.84955 A13 1.95035 0.00017 -0.00053 0.00116 0.00061 1.95096 A14 1.95929 -0.00008 0.00158 0.00008 0.00162 1.96091 A15 1.99981 0.00001 -0.00156 0.00038 -0.00113 1.99868 A16 1.84948 -0.00003 0.00041 -0.00096 -0.00063 1.84885 A17 1.84751 -0.00007 -0.00036 0.00011 -0.00018 1.84733 A18 1.84650 -0.00001 0.00056 -0.00097 -0.00040 1.84609 A19 3.31491 0.00033 -0.01062 0.01364 0.00319 3.31810 A20 2.85732 0.00015 0.00755 0.00464 0.01223 2.86955 A21 3.55890 -0.00015 -0.01056 0.02332 0.01275 3.57165 A22 3.19214 -0.00002 -0.00097 0.00324 0.00221 3.19435 D1 -2.84984 0.00009 -0.00531 0.02875 0.02357 -2.82628 D2 1.40180 0.00004 -0.00834 0.03345 0.02528 1.42708 D3 -0.78460 0.00000 -0.00373 0.02633 0.02276 -0.76184 D4 -0.66796 0.00005 -0.00488 0.02757 0.02248 -0.64548 D5 -2.69950 -0.00001 -0.00791 0.03226 0.02419 -2.67531 D6 1.39729 -0.00005 -0.00330 0.02514 0.02167 1.41896 D7 1.24949 0.00009 -0.00311 0.02440 0.02128 1.27076 D8 -0.78205 0.00003 -0.00614 0.02910 0.02298 -0.75907 D9 -2.96845 -0.00001 -0.00153 0.02198 0.02047 -2.94798 D10 -0.95420 -0.00003 -0.01365 0.02901 0.01525 -0.93895 D11 1.23274 -0.00006 -0.01571 0.02672 0.01096 1.24370 D12 -3.01103 -0.00008 -0.01322 0.02608 0.01281 -2.99822 D13 -3.13784 0.00015 -0.01485 0.02997 0.01510 -3.12274 D14 -0.95090 0.00012 -0.01692 0.02768 0.01081 -0.94008 D15 1.08852 0.00010 -0.01442 0.02704 0.01266 1.10118 D16 1.22653 0.00006 -0.01620 0.02916 0.01296 1.23949 D17 -2.86972 0.00003 -0.01827 0.02687 0.00867 -2.86104 D18 -0.83030 0.00001 -0.01577 0.02623 0.01052 -0.81978 Item Value Threshold Converged? Maximum Force 0.000618 0.000450 NO RMS Force 0.000184 0.000300 YES Maximum Displacement 0.065222 0.001800 NO RMS Displacement 0.021383 0.001200 NO Predicted change in Energy=-5.000804D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.824938 0.360483 -0.348762 2 7 0 -0.311917 1.134708 -1.613664 3 7 0 -0.279954 -1.106994 -0.265748 4 17 0 -0.315049 1.397679 1.362598 5 17 0 -2.888552 0.334918 -0.336567 6 15 0 -0.044318 2.230753 -2.653862 7 15 0 0.025957 -2.545594 0.168430 8 17 0 -0.473508 4.140531 -2.017685 9 17 0 -1.133116 1.956176 -4.370053 10 17 0 1.922380 2.265119 -3.232858 11 17 0 -0.297849 -3.883631 -1.350304 12 17 0 1.984453 -2.791967 0.728011 13 17 0 -1.098026 -3.215473 1.756500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 N 1.569265 0.000000 3 N 1.567606 2.615937 0.000000 4 Cl 2.065070 2.987858 2.987663 0.000000 5 Cl 2.063808 2.984910 2.981427 3.261831 0.000000 6 P 3.069326 1.534580 4.110860 4.110870 4.129614 7 P 3.071936 4.103004 1.533513 4.134214 4.128769 8 Cl 4.146996 3.037156 5.535636 4.355991 4.810539 9 Cl 4.337279 2.991130 5.191937 5.817597 4.688180 10 Cl 4.415133 2.981895 5.002515 5.184279 5.937949 11 Cl 4.392426 5.025264 2.980988 5.937370 5.053272 12 Cl 4.357759 5.116203 2.992362 4.821156 5.887012 13 Cl 4.158626 5.558781 3.033877 4.695677 4.493572 6 7 8 9 10 6 P 0.000000 7 P 5.548311 0.000000 8 Cl 2.058198 7.052151 0.000000 9 Cl 2.050899 6.496707 3.277213 0.000000 10 Cl 2.050443 6.189356 3.276293 3.274861 0.000000 11 Cl 6.256934 2.049815 8.053783 6.627209 6.802981 12 Cl 6.385976 2.051715 7.851112 7.632454 6.423897 13 Cl 7.086817 2.057679 8.291278 8.017595 8.003338 11 12 13 11 Cl 0.000000 12 Cl 3.274144 0.000000 13 Cl 3.277033 3.277013 0.000000 Stoichiometry Cl8N2P3(1+) Framework group C1[X(Cl8N2P3)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.000135 0.865417 0.002851 2 7 0 -1.302768 -0.009505 0.018703 3 7 0 1.313068 0.009335 0.005477 4 17 0 -0.018236 2.120011 -1.637327 5 17 0 0.001845 2.142125 1.624367 6 15 0 -2.771659 -0.453453 0.004379 7 15 0 2.776649 -0.448454 0.000760 8 17 0 -4.099255 0.993397 -0.612301 9 17 0 -3.420313 -1.053914 1.855022 10 17 0 -3.070229 -2.052228 -1.244255 11 17 0 3.154068 -1.805161 1.490272 12 17 0 3.297889 -1.377639 -1.752653 13 17 0 4.145706 1.065675 0.259867 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3729400 0.1350835 0.1271626 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 178 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 178 basis functions, 298 primitive gaussians, 183 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 942.0367843856 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3081 NPrTT= 10138 LenC2= 2901 LenP2D= 7231. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 178 RedAO= T NBF= 178 NBsUse= 178 1.00D-06 NBFU= 178 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=145078887. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1253.07367952 A.U. after 11 cycles Convg = 0.6351D-08 -V/T = 2.0652 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3081 NPrTT= 10138 LenC2= 2901 LenP2D= 7231. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000145623 0.000322227 -0.000503671 2 7 0.000550963 0.000017842 0.000598588 3 7 0.000354538 0.000098991 -0.000096901 4 17 0.000237779 0.000238757 0.000286683 5 17 -0.000804269 -0.000000413 0.000021591 6 15 -0.000168053 0.000111536 -0.000056715 7 15 -0.000027780 -0.000370391 0.000304591 8 17 0.000024151 0.000084235 0.000138917 9 17 -0.000284281 -0.000018966 -0.000540364 10 17 0.000154038 -0.000130747 0.000022405 11 17 -0.000041949 -0.000350163 -0.000375808 12 17 0.000251402 0.000057786 0.000085950 13 17 -0.000100916 -0.000060695 0.000114734 ------------------------------------------------------------------- Cartesian Forces: Max 0.000804269 RMS 0.000282458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000804259 RMS 0.000265653 Search for a local minimum. Step number 12 out of a maximum of 62 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 DE= -5.23D-06 DEPred=-5.00D-06 R= 1.05D+00 SS= 1.41D+00 RLast= 8.00D-02 DXNew= 1.5566D+00 2.3989D-01 Trust test= 1.05D+00 RLast= 8.00D-02 DXMaxT set to 9.26D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00015 0.00236 0.01050 0.02194 0.02665 Eigenvalues --- 0.03101 0.05623 0.07157 0.08059 0.08587 Eigenvalues --- 0.08759 0.09862 0.16963 0.21526 0.22581 Eigenvalues --- 0.24520 0.24690 0.24969 0.25053 0.25138 Eigenvalues --- 0.27980 0.29618 0.30248 0.30338 0.30383 Eigenvalues --- 0.30384 0.30391 0.30640 0.34731 0.36753 Eigenvalues --- 0.50682 0.64654 0.66424 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-7.70857934D-06. DidBck=F Rises=F RFO-DIIS coefs: -9.17455 11.53024 2.06305 -3.05822 -0.36052 Iteration 1 RMS(Cart)= 0.08257000 RMS(Int)= 0.00271646 Iteration 2 RMS(Cart)= 0.00286052 RMS(Int)= 0.00075353 Iteration 3 RMS(Cart)= 0.00000377 RMS(Int)= 0.00075352 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00075352 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.96548 -0.00001 0.00035 0.00068 0.00103 2.96651 R2 2.96235 0.00074 -0.00025 0.00001 -0.00024 2.96211 R3 3.90242 0.00042 0.00039 0.00118 0.00157 3.90399 R4 3.90003 0.00080 0.00018 0.00193 0.00212 3.90215 R5 2.89994 0.00030 0.00166 0.00024 0.00193 2.90187 R6 2.89792 0.00073 0.00217 -0.00166 0.00052 2.89843 R7 3.88943 0.00012 0.00054 0.00127 0.00181 3.89124 R8 3.87564 0.00061 -0.00099 0.00115 0.00016 3.87580 R9 3.87477 0.00012 -0.00189 0.00079 -0.00112 3.87366 R10 3.87359 0.00051 -0.00166 0.00163 -0.00003 3.87356 R11 3.87718 0.00026 -0.00099 0.00101 0.00002 3.87720 R12 3.88845 0.00016 0.00062 0.00005 0.00067 3.88912 A1 1.97239 -0.00027 -0.00276 -0.00019 -0.00262 1.96977 A2 1.91715 -0.00004 0.00053 -0.00076 0.00090 1.91805 A3 1.91533 0.00011 0.00133 0.00105 0.00064 1.91597 A4 1.91819 0.00000 0.00052 -0.00044 0.00295 1.92114 A5 1.91316 0.00018 0.00066 0.00050 -0.00059 1.91257 A6 1.82163 0.00004 0.00001 -0.00014 -0.00114 1.82049 A7 2.00077 -0.00021 0.00065 -0.00021 0.00000 2.00077 A8 1.95953 0.00037 -0.00101 0.00153 0.00104 1.96057 A9 1.95049 -0.00037 -0.00218 -0.00155 -0.00371 1.94677 A10 1.84645 0.00010 0.00127 -0.00055 0.00096 1.84741 A11 1.84600 0.00011 0.00067 0.00021 -0.00006 1.84594 A12 1.84955 0.00002 0.00087 0.00061 0.00208 1.85163 A13 1.95096 0.00014 -0.00264 0.00075 -0.00191 1.94905 A14 1.96091 -0.00026 -0.00065 0.00037 -0.00038 1.96053 A15 1.99868 0.00002 -0.00006 0.00055 0.00057 1.99925 A16 1.84885 0.00008 0.00253 -0.00163 0.00076 1.84960 A17 1.84733 -0.00004 0.00010 0.00016 0.00040 1.84773 A18 1.84609 0.00006 0.00117 -0.00043 0.00075 1.84684 A19 3.31810 0.00039 0.01462 0.01447 0.03029 3.34839 A20 2.86955 0.00008 -0.01299 0.01199 -0.00079 2.86875 A21 3.57165 -0.00022 0.03264 0.01209 0.04466 3.61631 A22 3.19435 -0.00003 0.01169 0.00324 0.01506 3.20941 D1 -2.82628 0.00013 0.05906 0.02029 0.08026 -2.74601 D2 1.42708 0.00004 0.06386 0.02537 0.09036 1.51744 D3 -0.76184 0.00000 0.05629 0.02098 0.07876 -0.68308 D4 -0.64548 0.00007 0.06276 0.02138 0.08266 -0.56281 D5 -2.67531 -0.00002 0.06756 0.02647 0.09277 -2.58254 D6 1.41896 -0.00006 0.05999 0.02208 0.08116 1.50012 D7 1.27076 0.00011 0.05663 0.01872 0.07497 1.34574 D8 -0.75907 0.00001 0.06143 0.02381 0.08507 -0.67400 D9 -2.94798 -0.00003 0.05385 0.01942 0.07346 -2.87452 D10 -0.93895 -0.00005 0.01941 0.03525 0.05471 -0.88424 D11 1.24370 -0.00008 0.02479 0.02881 0.05377 1.29747 D12 -2.99822 -0.00012 0.02077 0.03081 0.05173 -2.94649 D13 -3.12274 0.00020 0.01552 0.03642 0.05163 -3.07111 D14 -0.94008 0.00016 0.02090 0.02998 0.05069 -0.88940 D15 1.10118 0.00013 0.01688 0.03198 0.04865 1.14983 D16 1.23949 0.00006 0.01854 0.03397 0.05254 1.29203 D17 -2.86104 0.00002 0.02393 0.02753 0.05160 -2.80945 D18 -0.81978 -0.00001 0.01991 0.02952 0.04956 -0.77022 Item Value Threshold Converged? Maximum Force 0.000804 0.000450 NO RMS Force 0.000266 0.000300 YES Maximum Displacement 0.229019 0.001800 NO RMS Displacement 0.082565 0.001200 NO Predicted change in Energy=-2.401674D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.820084 0.351596 -0.367196 2 7 0 -0.302639 1.111250 -1.639782 3 7 0 -0.269878 -1.112683 -0.266420 4 17 0 -0.326118 1.413381 1.334732 5 17 0 -2.884717 0.316761 -0.365616 6 15 0 -0.051148 2.230850 -2.660232 7 15 0 0.034493 -2.546504 0.185257 8 17 0 -0.365918 4.134439 -1.940940 9 17 0 -1.243329 2.054921 -4.319836 10 17 0 1.881259 2.206201 -3.343666 11 17 0 -0.186606 -3.886775 -1.349823 12 17 0 1.963864 -2.761661 0.849203 13 17 0 -1.163614 -3.235068 1.710353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 N 1.569808 0.000000 3 N 1.567480 2.614015 0.000000 4 Cl 2.065902 2.989911 2.991296 0.000000 5 Cl 2.064928 2.986944 2.981700 3.261930 0.000000 6 P 3.062821 1.535601 4.117935 4.087005 4.118023 7 P 3.071562 4.101657 1.533785 4.139085 4.125959 8 Cl 4.122237 3.038811 5.508678 4.258611 4.837422 9 Cl 4.324791 2.993009 5.235599 5.764286 4.620736 10 Cl 4.426758 2.978515 5.011170 5.233401 5.929021 11 Cl 4.396662 5.007773 2.979309 5.942891 5.090990 12 Cl 4.349984 5.131425 2.992215 4.786515 5.870367 13 Cl 4.159132 5.554742 3.034949 4.738203 4.459522 6 7 8 9 10 6 P 0.000000 7 P 5.561228 0.000000 8 Cl 2.059154 7.022539 0.000000 9 Cl 2.050983 6.565197 3.279237 0.000000 10 Cl 2.049850 6.200972 3.276515 3.277018 0.000000 11 Cl 6.257863 2.049800 8.044964 6.726172 6.736158 12 Cl 6.426630 2.051728 7.795446 7.759157 6.501279 13 Cl 7.086315 2.058033 8.263044 8.022064 8.026317 11 12 13 11 Cl 0.000000 12 Cl 3.275075 0.000000 13 Cl 3.277795 3.278234 0.000000 Stoichiometry Cl8N2P3(1+) Framework group C1[X(Cl8N2P3)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.001561 0.844195 0.003775 2 7 0 -1.295148 -0.044791 0.028951 3 7 0 1.318394 -0.001210 0.005068 4 17 0 -0.040428 2.095697 -1.639449 5 17 0 -0.003567 2.126717 1.622126 6 15 0 -2.774238 -0.457005 0.007854 7 15 0 2.786970 -0.443661 0.000523 8 17 0 -4.050748 0.964984 -0.759337 9 17 0 -3.487104 -0.898153 1.879682 10 17 0 -3.070449 -2.140091 -1.124121 11 17 0 3.154766 -1.861741 1.434209 12 17 0 3.340906 -1.288992 -1.785019 13 17 0 4.137196 1.070347 0.347177 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3748570 0.1346278 0.1270078 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 178 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 178 basis functions, 298 primitive gaussians, 183 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 942.0963923511 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3081 NPrTT= 10138 LenC2= 2901 LenP2D= 7235. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 178 RedAO= T NBF= 178 NBsUse= 178 1.00D-06 NBFU= 178 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=145078887. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1253.07371161 A.U. after 12 cycles Convg = 0.7763D-08 -V/T = 2.0652 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3081 NPrTT= 10138 LenC2= 2901 LenP2D= 7235. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000513340 -0.000042127 -0.000498503 2 7 0.000660398 0.000281692 0.000625960 3 7 0.000240947 0.000173158 0.000190931 4 17 0.000291050 0.000036393 0.000227488 5 17 -0.000644449 -0.000005670 0.000044902 6 15 -0.000058227 0.000232591 0.000063962 7 15 0.000009441 -0.000221164 0.000122884 8 17 0.000011996 0.000008609 -0.000050223 9 17 -0.000209377 0.000074160 -0.000516827 10 17 0.000010192 -0.000170971 -0.000118287 11 17 -0.000012492 -0.000333656 -0.000268386 12 17 0.000207877 -0.000035081 0.000144926 13 17 0.000005984 0.000002065 0.000031173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000660398 RMS 0.000269801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000646795 RMS 0.000256319 Search for a local minimum. Step number 13 out of a maximum of 62 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 DE= -3.21D-05 DEPred=-2.40D-05 R= 1.34D+00 SS= 1.41D+00 RLast= 2.97D-01 DXNew= 1.5566D+00 8.9162D-01 Trust test= 1.34D+00 RLast= 2.97D-01 DXMaxT set to 9.26D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00016 0.00224 0.00998 0.02192 0.02418 Eigenvalues --- 0.03194 0.05858 0.07235 0.07934 0.08555 Eigenvalues --- 0.08690 0.09877 0.17080 0.21203 0.22507 Eigenvalues --- 0.23900 0.24657 0.24959 0.25115 0.25342 Eigenvalues --- 0.27737 0.29618 0.30299 0.30374 0.30381 Eigenvalues --- 0.30385 0.30515 0.30734 0.34784 0.36657 Eigenvalues --- 0.50788 0.64594 0.67710 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-7.53187608D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.80936 -7.80634 8.44300 3.00745 -3.45347 Iteration 1 RMS(Cart)= 0.02203532 RMS(Int)= 0.00049135 Iteration 2 RMS(Cart)= 0.00024903 RMS(Int)= 0.00044920 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00044920 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.96651 0.00034 -0.00040 0.00063 0.00023 2.96674 R2 2.96211 0.00056 -0.00093 0.00108 0.00015 2.96226 R3 3.90399 0.00027 0.00087 -0.00104 -0.00017 3.90382 R4 3.90215 0.00065 0.00102 -0.00012 0.00090 3.90305 R5 2.90187 0.00053 0.00014 0.00035 0.00051 2.90238 R6 2.89843 0.00060 0.00155 -0.00159 -0.00004 2.89839 R7 3.89124 -0.00001 -0.00041 0.00060 0.00019 3.89142 R8 3.87580 0.00053 0.00011 0.00075 0.00086 3.87665 R9 3.87366 0.00001 -0.00050 0.00016 -0.00036 3.87330 R10 3.87356 0.00042 -0.00073 0.00126 0.00053 3.87409 R11 3.87720 0.00024 -0.00037 0.00066 0.00029 3.87750 R12 3.88912 0.00002 0.00079 -0.00088 -0.00009 3.88903 A1 1.96977 -0.00016 -0.00139 0.00109 -0.00009 1.96968 A2 1.91805 0.00013 -0.00010 -0.00135 -0.00066 1.91739 A3 1.91597 0.00011 0.00104 0.00073 0.00065 1.91662 A4 1.92114 -0.00032 -0.00003 -0.00208 -0.00041 1.92074 A5 1.91257 0.00019 0.00071 0.00039 -0.00001 1.91256 A6 1.82049 0.00007 -0.00006 0.00124 0.00057 1.82106 A7 2.00077 0.00007 0.00017 -0.00042 -0.00049 2.00029 A8 1.96057 0.00049 -0.00060 0.00155 0.00124 1.96182 A9 1.94677 -0.00014 0.00039 -0.00138 -0.00099 1.94578 A10 1.84741 -0.00015 -0.00008 -0.00051 -0.00043 1.84698 A11 1.84594 -0.00007 0.00062 0.00072 0.00081 1.84675 A12 1.85163 -0.00025 -0.00049 0.00006 -0.00011 1.85151 A13 1.94905 0.00025 -0.00171 0.00135 -0.00037 1.94868 A14 1.96053 0.00000 -0.00058 0.00075 0.00010 1.96062 A15 1.99925 -0.00008 0.00090 -0.00132 -0.00036 1.99889 A16 1.84960 -0.00005 0.00167 -0.00118 0.00038 1.84999 A17 1.84773 -0.00007 -0.00075 0.00082 0.00018 1.84791 A18 1.84684 -0.00007 0.00068 -0.00051 0.00015 1.84700 A19 3.34839 0.00044 -0.00136 0.01328 0.01260 3.36099 A20 2.86875 0.00019 -0.02143 0.02434 0.00302 2.87177 A21 3.61631 -0.00048 -0.00861 0.00155 -0.00711 3.60920 A22 3.20941 -0.00002 -0.00035 0.00552 0.00518 3.21460 D1 -2.74601 0.00011 -0.01176 0.02351 0.01226 -2.73375 D2 1.51744 0.00007 -0.01266 0.02730 0.01529 1.53273 D3 -0.68308 0.00017 -0.01078 0.02612 0.01618 -0.66690 D4 -0.56281 -0.00011 -0.00705 0.02209 0.01419 -0.54862 D5 -2.58254 -0.00016 -0.00795 0.02588 0.01722 -2.56533 D6 1.50012 -0.00006 -0.00607 0.02470 0.01810 1.51822 D7 1.34574 0.00005 -0.00745 0.02181 0.01413 1.35987 D8 -0.67400 0.00000 -0.00835 0.02560 0.01716 -0.65683 D9 -2.87452 0.00010 -0.00647 0.02442 0.01805 -2.85647 D10 -0.88424 -0.00012 -0.01772 0.03577 0.01801 -0.86623 D11 1.29747 -0.00007 -0.00853 0.02534 0.01684 1.31431 D12 -2.94649 -0.00017 -0.01188 0.02830 0.01645 -2.93004 D13 -3.07111 0.00013 -0.02162 0.04124 0.01948 -3.05162 D14 -0.88940 0.00019 -0.01244 0.03081 0.01831 -0.87108 D15 1.14983 0.00009 -0.01579 0.03376 0.01792 1.16775 D16 1.29203 0.00007 -0.01679 0.03524 0.01847 1.31050 D17 -2.80945 0.00012 -0.00761 0.02481 0.01730 -2.79215 D18 -0.77022 0.00002 -0.01096 0.02776 0.01691 -0.75331 Item Value Threshold Converged? Maximum Force 0.000647 0.000450 NO RMS Force 0.000256 0.000300 YES Maximum Displacement 0.066363 0.001800 NO RMS Displacement 0.022045 0.001200 NO Predicted change in Energy=-1.332983D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.817299 0.352557 -0.366078 2 7 0 -0.296144 1.110953 -1.638050 3 7 0 -0.268460 -1.112168 -0.263097 4 17 0 -0.324107 1.414973 1.335575 5 17 0 -2.882436 0.319431 -0.367850 6 15 0 -0.052810 2.229698 -2.661818 7 15 0 0.035703 -2.546419 0.187277 8 17 0 -0.342769 4.134654 -1.935467 9 17 0 -1.271547 2.065573 -4.303810 10 17 0 1.868548 2.190212 -3.374517 11 17 0 -0.151708 -3.880312 -1.358177 12 17 0 1.954307 -2.754531 0.884321 13 17 0 -1.185716 -3.247912 1.687726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 N 1.569930 0.000000 3 N 1.567561 2.614102 0.000000 4 Cl 2.065814 2.989256 2.990867 0.000000 5 Cl 2.065404 2.988113 2.982167 3.262961 0.000000 6 P 3.062438 1.535872 4.119276 4.088585 4.113173 7 P 3.072112 4.101013 1.533762 4.140130 4.127565 8 Cl 4.122186 3.038650 5.507402 4.254025 4.843889 9 Cl 4.318159 2.994827 5.237517 5.755310 4.597364 10 Cl 4.431868 2.977584 5.015321 5.252970 5.925514 11 Cl 4.398233 5.001192 2.979170 5.943573 5.106414 12 Cl 4.347331 5.135061 2.992426 4.772794 5.866111 13 Cl 4.161397 5.554443 3.034547 4.754879 4.453110 6 7 8 9 10 6 P 0.000000 7 P 5.562056 0.000000 8 Cl 2.059252 7.020400 0.000000 9 Cl 2.051437 6.568808 3.279142 0.000000 10 Cl 2.049662 6.203335 3.277444 3.277090 0.000000 11 Cl 6.248319 2.050079 8.038000 6.729365 6.708079 12 Cl 6.437869 2.051883 7.790291 7.781789 6.526525 13 Cl 7.085635 2.057986 8.266824 8.008683 8.032934 11 12 13 11 Cl 0.000000 12 Cl 3.275894 0.000000 13 Cl 3.278205 3.278510 0.000000 Stoichiometry Cl8N2P3(1+) Framework group C1[X(Cl8N2P3)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.001667 0.843493 0.002331 2 7 0 -1.293792 -0.047991 0.021045 3 7 0 1.319802 0.000305 0.002982 4 17 0 -0.039476 2.099672 -1.637235 5 17 0 -0.008680 2.120646 1.625514 6 15 0 -2.773935 -0.457678 0.005699 7 15 0 2.788099 -0.443002 -0.000072 8 17 0 -4.046816 0.955990 -0.782865 9 17 0 -3.490452 -0.870452 1.883094 10 17 0 -3.071191 -2.156579 -1.101770 11 17 0 3.144167 -1.890279 1.407560 12 17 0 3.354659 -1.251948 -1.798638 13 17 0 4.136052 1.063044 0.387424 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3748813 0.1346007 0.1269988 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 178 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 178 basis functions, 298 primitive gaussians, 183 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 942.0541393242 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3081 NPrTT= 10138 LenC2= 2901 LenP2D= 7234. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 178 RedAO= T NBF= 178 NBsUse= 178 1.00D-06 NBFU= 178 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=145078887. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1253.07372915 A.U. after 10 cycles Convg = 0.7203D-08 -V/T = 2.0652 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3081 NPrTT= 10138 LenC2= 2901 LenP2D= 7234. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000435768 -0.000166124 -0.000465400 2 7 0.000638600 0.000357352 0.000466379 3 7 0.000142715 0.000259383 0.000148317 4 17 0.000234956 0.000037067 0.000228455 5 17 -0.000513075 -0.000002487 0.000059461 6 15 -0.000126492 0.000138876 0.000159325 7 15 0.000023056 -0.000151724 0.000054954 8 17 0.000051101 -0.000015395 -0.000079275 9 17 -0.000181169 0.000076155 -0.000462028 10 17 -0.000026748 -0.000155594 -0.000089824 11 17 0.000010113 -0.000292524 -0.000179532 12 17 0.000163011 -0.000071719 0.000132784 13 17 0.000019700 -0.000013266 0.000026383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000638600 RMS 0.000238708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000550318 RMS 0.000223862 Search for a local minimum. Step number 14 out of a maximum of 62 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 DE= -1.75D-05 DEPred=-1.33D-05 R= 1.32D+00 SS= 1.41D+00 RLast= 7.34D-02 DXNew= 1.5566D+00 2.2016D-01 Trust test= 1.32D+00 RLast= 7.34D-02 DXMaxT set to 9.26D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00010 0.00161 0.00852 0.01003 0.02549 Eigenvalues --- 0.02803 0.05451 0.07300 0.07948 0.08656 Eigenvalues --- 0.08718 0.09813 0.17013 0.21290 0.22404 Eigenvalues --- 0.23672 0.24586 0.24875 0.25064 0.25592 Eigenvalues --- 0.28261 0.29587 0.29978 0.30303 0.30380 Eigenvalues --- 0.30385 0.30460 0.30936 0.34077 0.37976 Eigenvalues --- 0.51031 0.64976 0.67994 Eigenvalue 1 is 9.80D-05 Eigenvector: D5 D2 D6 D8 D3 1 0.28453 0.28048 0.27373 0.27238 0.26968 D9 D4 D1 D7 D13 1 0.26158 0.25572 0.25167 0.24356 0.20816 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.03282740D-05. DidBck=F Rises=F RFO-DIIS coefs: 9.05699 -7.42173 -0.94715 0.00000 0.31189 Iteration 1 RMS(Cart)= 0.24781324 RMS(Int)= 0.05589405 Iteration 2 RMS(Cart)= 0.10370934 RMS(Int)= 0.00431595 Iteration 3 RMS(Cart)= 0.00479110 RMS(Int)= 0.00132356 Iteration 4 RMS(Cart)= 0.00001116 RMS(Int)= 0.00132355 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00132355 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.96674 0.00032 0.00158 0.00346 0.00509 2.97182 R2 2.96226 0.00039 0.00257 -0.00482 -0.00225 2.96001 R3 3.90382 0.00026 -0.00013 -0.00071 -0.00083 3.90299 R4 3.90305 0.00052 0.00981 -0.00195 0.00786 3.91091 R5 2.90238 0.00035 0.00482 0.00126 0.00617 2.90855 R6 2.89839 0.00055 0.00166 -0.00328 -0.00164 2.89675 R7 3.89142 -0.00005 0.00215 0.00012 0.00227 3.89369 R8 3.87665 0.00047 0.00771 0.00097 0.00868 3.88534 R9 3.87330 -0.00003 -0.00356 -0.00254 -0.00622 3.86708 R10 3.87409 0.00033 0.00426 -0.00004 0.00422 3.87831 R11 3.87750 0.00020 0.00200 0.00122 0.00322 3.88071 R12 3.88903 0.00001 0.00053 -0.00255 -0.00201 3.88702 A1 1.96968 -0.00014 -0.00285 0.00174 -0.00205 1.96763 A2 1.91739 0.00014 -0.00572 0.00211 -0.00246 1.91492 A3 1.91662 0.00011 0.00582 0.00211 0.00751 1.92413 A4 1.92074 -0.00029 -0.00088 -0.00337 -0.00198 1.91875 A5 1.91256 0.00016 0.00037 -0.00219 -0.00625 1.90631 A6 1.82106 0.00004 0.00381 -0.00058 0.00582 1.82689 A7 2.00029 0.00015 -0.00506 0.00497 -0.00060 1.99969 A8 1.96182 0.00048 0.01105 0.00488 0.01615 1.97796 A9 1.94578 -0.00017 -0.01023 -0.00582 -0.01539 1.93040 A10 1.84698 -0.00016 -0.00284 -0.00051 -0.00365 1.84333 A11 1.84675 -0.00011 0.00719 -0.00203 0.00459 1.85134 A12 1.85151 -0.00024 0.00039 -0.00210 -0.00125 1.85026 A13 1.94868 0.00030 -0.00485 0.00357 -0.00113 1.94754 A14 1.96062 0.00008 -0.00112 0.00738 0.00644 1.96706 A15 1.99889 -0.00005 -0.00132 -0.00447 -0.00614 1.99275 A16 1.84999 -0.00013 0.00417 -0.00229 0.00230 1.85229 A17 1.84791 -0.00011 0.00182 -0.00142 0.00019 1.84810 A18 1.84700 -0.00011 0.00217 -0.00340 -0.00143 1.84557 A19 3.36099 0.00037 0.11411 0.04454 0.16032 3.52131 A20 2.87177 0.00015 0.01013 0.03315 0.04357 2.91535 A21 3.60920 -0.00046 -0.04876 0.01093 -0.03876 3.57044 A22 3.21460 0.00001 0.04730 0.03193 0.08040 3.29500 D1 -2.73375 0.00013 0.11432 0.14702 0.26387 -2.46988 D2 1.53273 0.00004 0.14227 0.15446 0.29914 1.83188 D3 -0.66690 0.00015 0.14640 0.15349 0.30232 -0.36458 D4 -0.54862 -0.00006 0.13261 0.14280 0.27518 -0.27345 D5 -2.56533 -0.00015 0.16056 0.15024 0.31045 -2.25488 D6 1.51822 -0.00005 0.16469 0.14927 0.31363 1.83186 D7 1.35987 0.00007 0.12948 0.13834 0.26526 1.62513 D8 -0.65683 -0.00001 0.15743 0.14578 0.30054 -0.35630 D9 -2.85647 0.00009 0.16156 0.14481 0.30372 -2.55275 D10 -0.86623 -0.00011 0.15716 0.09880 0.25767 -0.60856 D11 1.31431 -0.00005 0.15206 0.08983 0.24326 1.55758 D12 -2.93004 -0.00015 0.14593 0.08738 0.23471 -2.69533 D13 -3.05162 0.00009 0.16718 0.10315 0.26988 -2.78174 D14 -0.87108 0.00016 0.16207 0.09417 0.25548 -0.61560 D15 1.16775 0.00005 0.15595 0.09172 0.24693 1.41468 D16 1.31050 0.00007 0.16204 0.09978 0.26104 1.57153 D17 -2.79215 0.00014 0.15694 0.09080 0.24663 -2.54551 D18 -0.75331 0.00003 0.15081 0.08835 0.23808 -0.51523 Item Value Threshold Converged? Maximum Force 0.000550 0.000450 NO RMS Force 0.000224 0.000300 YES Maximum Displacement 0.991113 0.001800 NO RMS Displacement 0.335743 0.001200 NO Predicted change in Energy=-1.210304D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.797328 0.340352 -0.400551 2 7 0 -0.241714 1.058232 -1.684716 3 7 0 -0.257456 -1.121554 -0.242820 4 17 0 -0.326448 1.449783 1.276710 5 17 0 -2.866165 0.302189 -0.440018 6 15 0 -0.081049 2.220265 -2.681115 7 15 0 0.063343 -2.543000 0.232942 8 17 0 0.097999 4.078375 -1.808857 9 17 0 -1.645431 2.379154 -4.005776 10 17 0 1.599570 1.964840 -3.820376 11 17 0 0.372766 -3.816129 -1.346735 12 17 0 1.765860 -2.630317 1.377942 13 17 0 -1.418384 -3.405482 1.369405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 N 1.572622 0.000000 3 N 1.566369 2.613576 0.000000 4 Cl 2.065373 2.988400 2.987558 0.000000 5 Cl 2.069565 3.001437 2.978472 3.273269 0.000000 6 P 3.041069 1.539138 4.140550 4.039585 4.056897 7 P 3.075027 4.091375 1.532896 4.145323 4.138839 8 Cl 4.093623 3.041723 5.442249 4.075583 4.991951 9 Cl 4.227723 3.017048 5.323652 5.523414 4.303326 10 Cl 4.480992 2.961977 5.076739 5.473127 5.842433 11 Cl 4.420489 4.924552 2.979353 5.924626 5.317270 12 Cl 4.307882 5.197656 2.999507 4.586417 5.775831 13 Cl 4.189240 5.535066 3.027103 4.977400 4.372288 6 7 8 9 10 6 P 0.000000 7 P 5.585810 0.000000 8 Cl 2.060452 6.929123 0.000000 9 Cl 2.056031 6.716714 3.279230 0.000000 10 Cl 2.046371 6.253799 3.281456 3.276592 0.000000 11 Cl 6.198756 2.052311 7.912790 7.037411 6.406524 12 Cl 6.589019 2.053586 7.612095 8.106549 6.940147 13 Cl 7.060043 2.056924 8.270966 7.899756 8.054950 11 12 13 11 Cl 0.000000 12 Cl 3.281878 0.000000 13 Cl 3.279369 3.277249 0.000000 Stoichiometry Cl8N2P3(1+) Framework group C1[X(Cl8N2P3)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.007784 -0.798457 -0.001610 2 7 0 -1.269003 0.140940 -0.001028 3 7 0 1.340682 -0.001510 -0.006934 4 17 0 -0.075574 -2.056995 1.634621 5 17 0 -0.058002 -2.063709 -1.638594 6 15 0 -2.773344 0.466367 -0.000288 7 15 0 2.812331 0.427407 0.000162 8 17 0 -3.906578 -0.722401 1.243927 9 17 0 -3.641303 0.309190 -1.857492 10 17 0 -3.093047 2.392963 0.610982 11 17 0 3.094168 2.175972 -1.036693 12 17 0 3.530355 0.765254 1.894236 13 17 0 4.092935 -0.941789 -0.846178 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3795714 0.1335999 0.1267328 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 178 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 178 basis functions, 298 primitive gaussians, 183 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 942.3765467490 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3081 NPrTT= 10138 LenC2= 2899 LenP2D= 7235. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 178 RedAO= T NBF= 178 NBsUse= 178 1.00D-06 NBFU= 178 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=145078887. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1253.07386524 A.U. after 15 cycles Convg = 0.9992D-08 -V/T = 2.0652 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3081 NPrTT= 10138 LenC2= 2899 LenP2D= 7235. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000952520 -0.001524947 0.000192028 2 7 -0.000058338 0.000520436 0.000357161 3 7 0.000205318 0.000532790 -0.000329220 4 17 -0.000155847 0.000086246 0.000536502 5 17 0.000618681 0.000443706 0.000116577 6 15 -0.000040647 0.000795345 -0.001028289 7 15 0.000122089 -0.000568754 -0.000171146 8 17 0.000084288 -0.000256623 -0.000307329 9 17 0.000103251 -0.000018600 0.000128419 10 17 -0.000009112 -0.000101010 0.000073322 11 17 0.000075252 0.000346656 0.000587667 12 17 0.000032269 -0.000149726 -0.000093497 13 17 -0.000024686 -0.000105520 -0.000062195 ------------------------------------------------------------------- Cartesian Forces: Max 0.001524947 RMS 0.000447429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001173729 RMS 0.000410444 Search for a local minimum. Step number 15 out of a maximum of 62 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 14 15 DE= -1.36D-04 DEPred=-1.21D-04 R= 1.12D+00 SS= 1.41D+00 RLast= 1.17D+00 DXNew= 1.5566D+00 3.5190D+00 Trust test= 1.12D+00 RLast= 1.17D+00 DXMaxT set to 1.56D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00012 0.00131 0.00682 0.01094 0.02786 Eigenvalues --- 0.02941 0.05296 0.07488 0.08053 0.08679 Eigenvalues --- 0.08810 0.09936 0.17313 0.21415 0.22453 Eigenvalues --- 0.24112 0.24652 0.24934 0.25063 0.25585 Eigenvalues --- 0.28180 0.29529 0.30018 0.30303 0.30381 Eigenvalues --- 0.30391 0.30539 0.31132 0.33903 0.38782 Eigenvalues --- 0.50981 0.64958 0.67692 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-2.13057245D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.61995 4.08882 -4.43728 0.25822 0.47028 Iteration 1 RMS(Cart)= 0.04991407 RMS(Int)= 0.00116338 Iteration 2 RMS(Cart)= 0.00136184 RMS(Int)= 0.00070171 Iteration 3 RMS(Cart)= 0.00000095 RMS(Int)= 0.00070171 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.97182 0.00110 -0.00217 0.00262 0.00045 2.97228 R2 2.96001 0.00009 0.00232 -0.00201 0.00031 2.96032 R3 3.90299 0.00045 -0.00124 0.00033 -0.00091 3.90208 R4 3.91091 -0.00063 -0.00053 -0.00192 -0.00245 3.90846 R5 2.90855 0.00117 -0.00198 0.00142 -0.00058 2.90797 R6 2.89675 0.00056 0.00086 -0.00105 -0.00017 2.89658 R7 3.89369 -0.00035 -0.00160 -0.00038 -0.00198 3.89171 R8 3.88534 -0.00017 0.00010 0.00069 0.00080 3.88613 R9 3.86708 -0.00012 0.00183 -0.00121 0.00064 3.86772 R10 3.87831 -0.00065 0.00043 -0.00081 -0.00039 3.87792 R11 3.88071 -0.00003 -0.00030 0.00067 0.00037 3.88109 R12 3.88702 0.00003 0.00034 -0.00089 -0.00055 3.88647 A1 1.96763 -0.00066 0.00196 -0.00062 0.00109 1.96872 A2 1.91492 0.00073 -0.00259 0.00271 0.00027 1.91520 A3 1.92413 -0.00037 -0.00070 -0.00083 -0.00089 1.92324 A4 1.91875 -0.00013 -0.00268 0.00021 -0.00454 1.91422 A5 1.90631 0.00085 0.00322 -0.00002 0.00411 1.91042 A6 1.82689 -0.00041 0.00071 -0.00151 -0.00016 1.82673 A7 1.99969 0.00041 -0.00203 0.00100 -0.00014 1.99955 A8 1.97796 -0.00006 -0.00207 0.00289 0.00019 1.97815 A9 1.93040 0.00001 0.00471 -0.00409 0.00014 1.93053 A10 1.84333 -0.00022 -0.00083 0.00078 0.00072 1.84405 A11 1.85134 -0.00034 0.00155 -0.00188 0.00050 1.85183 A12 1.85026 0.00017 -0.00136 0.00123 -0.00148 1.84878 A13 1.94754 0.00018 0.00015 0.00106 0.00117 1.94871 A14 1.96706 0.00032 -0.00258 0.00304 0.00040 1.96746 A15 1.99275 0.00010 0.00111 -0.00140 -0.00017 1.99258 A16 1.85229 -0.00039 0.00029 -0.00218 -0.00204 1.85025 A17 1.84810 -0.00019 0.00040 -0.00065 -0.00017 1.84793 A18 1.84557 -0.00009 0.00076 -0.00020 0.00061 1.84618 A19 3.52131 -0.00083 -0.03778 0.00973 -0.02933 3.49198 A20 2.91535 0.00016 -0.01053 0.02047 0.00953 2.92488 A21 3.57044 -0.00087 -0.05017 -0.00880 -0.05887 3.51157 A22 3.29500 0.00022 -0.02334 0.01711 -0.00673 3.28826 D1 -2.46988 0.00026 -0.12435 0.07633 -0.04921 -2.51909 D2 1.83188 0.00008 -0.13469 0.07541 -0.05993 1.77195 D3 -0.36458 0.00008 -0.12297 0.07543 -0.04916 -0.41373 D4 -0.27345 0.00012 -0.12275 0.07055 -0.05103 -0.32448 D5 -2.25488 -0.00005 -0.13309 0.06963 -0.06175 -2.31663 D6 1.83186 -0.00006 -0.12137 0.06964 -0.05098 1.78088 D7 1.62513 -0.00006 -0.11301 0.06833 -0.04459 1.58054 D8 -0.35630 -0.00024 -0.12335 0.06741 -0.05531 -0.41161 D9 -2.55275 -0.00024 -0.11163 0.06742 -0.04454 -2.59729 D10 -0.60856 0.00028 -0.07817 0.07141 -0.00757 -0.61614 D11 1.55758 0.00009 -0.07432 0.06249 -0.01254 1.54504 D12 -2.69533 0.00024 -0.07190 0.06426 -0.00833 -2.70366 D13 -2.78174 -0.00004 -0.07504 0.07097 -0.00345 -2.78519 D14 -0.61560 -0.00022 -0.07119 0.06206 -0.00841 -0.62401 D15 1.41468 -0.00007 -0.06877 0.06382 -0.00420 1.41048 D16 1.57153 0.00012 -0.07508 0.06949 -0.00557 1.56597 D17 -2.54551 -0.00007 -0.07124 0.06058 -0.01053 -2.55604 D18 -0.51523 0.00008 -0.06882 0.06234 -0.00632 -0.52156 Item Value Threshold Converged? Maximum Force 0.001174 0.000450 NO RMS Force 0.000410 0.000300 NO Maximum Displacement 0.140995 0.001800 NO RMS Displacement 0.050290 0.001200 NO Predicted change in Energy=-4.442474D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.804534 0.354145 -0.372594 2 7 0 -0.254135 1.082769 -1.653241 3 7 0 -0.269381 -1.111302 -0.230816 4 17 0 -0.312239 1.440244 1.313174 5 17 0 -2.872557 0.333174 -0.396480 6 15 0 -0.080200 2.214851 -2.680928 7 15 0 0.059193 -2.539675 0.217834 8 17 0 0.041778 4.101398 -1.864105 9 17 0 -1.603196 2.304543 -4.059855 10 17 0 1.639154 1.950989 -3.759456 11 17 0 0.341113 -3.790601 -1.384304 12 17 0 1.782933 -2.645502 1.329383 13 17 0 -1.402365 -3.418324 1.367423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 N 1.572861 0.000000 3 N 1.566533 2.614857 0.000000 4 Cl 2.064893 2.988442 2.982638 0.000000 5 Cl 2.068267 2.999580 2.981691 3.271659 0.000000 6 P 3.052096 1.538832 4.135473 4.075133 4.068989 7 P 3.077145 4.089156 1.532807 4.144573 4.150397 8 Cl 4.121014 3.040419 5.471444 4.159588 4.984655 9 Cl 4.247094 3.017364 5.301754 5.593123 4.349470 10 Cl 4.471281 2.962176 5.046923 5.458972 5.855124 11 Cl 4.417577 4.916949 2.980249 5.921571 5.320620 12 Cl 4.311565 5.190925 2.999997 4.591659 5.790052 13 Cl 4.197212 5.541001 3.026611 4.979659 4.398472 6 7 8 9 10 6 P 0.000000 7 P 5.570257 0.000000 8 Cl 2.059402 6.959786 0.000000 9 Cl 2.056453 6.672975 3.279626 0.000000 10 Cl 2.046711 6.203320 3.281498 3.275374 0.000000 11 Cl 6.158263 2.052106 7.912235 6.934673 6.347607 12 Cl 6.570913 2.053783 7.664898 8.063045 6.858913 13 Cl 7.061865 2.056631 8.311110 7.889670 8.022796 11 12 13 11 Cl 0.000000 12 Cl 3.279359 0.000000 13 Cl 3.278767 3.277930 0.000000 Stoichiometry Cl8N2P3(1+) Framework group C1[X(Cl8N2P3)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.005461 -0.830421 0.000055 2 7 0 -1.274597 0.098519 0.015958 3 7 0 1.337323 -0.023618 -0.004779 4 17 0 -0.048977 -2.098206 1.629352 5 17 0 -0.060551 -2.086400 -1.642264 6 15 0 -2.769230 0.464512 0.004725 7 15 0 2.800929 0.431718 -0.000067 8 17 0 -3.957566 -0.752959 1.165224 9 17 0 -3.603350 0.426068 -1.874574 10 17 0 -3.050450 2.366941 0.705230 11 17 0 3.051412 2.186226 -1.034523 12 17 0 3.516553 0.782935 1.892696 13 17 0 4.103949 -0.913514 -0.849904 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3763552 0.1342130 0.1268964 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 178 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 178 basis functions, 298 primitive gaussians, 183 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 942.0340307610 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3081 NPrTT= 10138 LenC2= 2897 LenP2D= 7228. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 178 RedAO= T NBF= 178 NBsUse= 178 1.00D-06 NBFU= 178 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=145078887. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1253.07391927 A.U. after 11 cycles Convg = 0.4991D-08 -V/T = 2.0652 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3081 NPrTT= 10138 LenC2= 2897 LenP2D= 7228. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000025914 -0.000614244 -0.000408264 2 7 -0.000489722 0.000682072 0.000332442 3 7 -0.000060666 0.000159546 -0.000434053 4 17 -0.000182817 0.000326436 0.000344181 5 17 0.000478025 0.000184095 0.000068073 6 15 -0.000305810 -0.000351916 -0.000187574 7 15 0.000140906 -0.000265993 -0.000154245 8 17 0.000096483 -0.000192965 -0.000182962 9 17 0.000129397 -0.000022393 0.000376200 10 17 0.000228368 0.000038643 -0.000060722 11 17 0.000035789 0.000217309 0.000371844 12 17 -0.000056073 -0.000063446 -0.000037806 13 17 -0.000039794 -0.000097142 -0.000027114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000682072 RMS 0.000276119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000546850 RMS 0.000236446 Search for a local minimum. Step number 16 out of a maximum of 62 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 15 16 DE= -5.40D-05 DEPred=-4.44D-05 R= 1.22D+00 SS= 1.41D+00 RLast= 1.72D-01 DXNew= 2.6179D+00 5.1585D-01 Trust test= 1.22D+00 RLast= 1.72D-01 DXMaxT set to 1.56D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00018 0.00115 0.00683 0.00995 0.02175 Eigenvalues --- 0.02907 0.05312 0.06903 0.08087 0.08633 Eigenvalues --- 0.08790 0.09842 0.17039 0.20129 0.22425 Eigenvalues --- 0.23767 0.24580 0.25008 0.25145 0.25628 Eigenvalues --- 0.28067 0.29566 0.29951 0.30256 0.30382 Eigenvalues --- 0.30391 0.30447 0.30744 0.34423 0.38409 Eigenvalues --- 0.51279 0.65071 0.71098 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.13936004D-05. DidBck=F Rises=F RFO-DIIS coefs: -0.69307 0.60371 7.58608 -8.06969 1.57296 Iteration 1 RMS(Cart)= 0.19236225 RMS(Int)= 0.01465782 Iteration 2 RMS(Cart)= 0.01684628 RMS(Int)= 0.00085886 Iteration 3 RMS(Cart)= 0.00017073 RMS(Int)= 0.00085591 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.00085591 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.97228 -0.00027 -0.00643 0.00443 -0.00201 2.97027 R2 2.96032 0.00003 0.00330 -0.00199 0.00129 2.96161 R3 3.90208 0.00041 -0.00110 0.00136 0.00026 3.90234 R4 3.90846 -0.00048 -0.00190 -0.00070 -0.00259 3.90586 R5 2.90797 -0.00028 -0.00545 0.00233 -0.00314 2.90483 R6 2.89658 0.00025 0.00098 0.00025 0.00125 2.89783 R7 3.89171 -0.00024 -0.00075 -0.00035 -0.00110 3.89060 R8 3.88613 -0.00035 -0.00548 0.00239 -0.00309 3.88304 R9 3.86772 0.00018 0.00514 -0.00235 0.00281 3.87053 R10 3.87792 -0.00042 -0.00047 -0.00092 -0.00139 3.87653 R11 3.88109 -0.00007 -0.00228 0.00084 -0.00144 3.87965 R12 3.88647 0.00006 0.00149 -0.00023 0.00126 3.88773 A1 1.96872 -0.00033 0.00390 -0.00242 0.00132 1.97003 A2 1.91520 0.00012 -0.00346 0.00349 0.00025 1.91545 A3 1.92324 -0.00017 -0.00345 0.00060 -0.00221 1.92103 A4 1.91422 0.00034 0.00256 -0.00225 -0.00213 1.91209 A5 1.91042 0.00032 0.00072 0.00316 0.00523 1.91566 A6 1.82673 -0.00028 -0.00057 -0.00258 -0.00278 1.82394 A7 1.99955 0.00019 -0.00229 0.00206 0.00082 2.00037 A8 1.97815 -0.00041 -0.01149 0.00542 -0.00671 1.97145 A9 1.93053 0.00031 0.01594 -0.00907 0.00626 1.93680 A10 1.84405 -0.00006 -0.00157 0.00294 0.00235 1.84640 A11 1.85183 -0.00034 -0.00050 -0.00189 -0.00151 1.85032 A12 1.84878 0.00030 -0.00014 0.00044 -0.00127 1.84751 A13 1.94871 0.00011 -0.00015 0.00117 0.00095 1.94965 A14 1.96746 0.00014 -0.00647 0.00302 -0.00356 1.96390 A15 1.99258 0.00010 0.00373 -0.00029 0.00362 1.99620 A16 1.85025 -0.00019 0.00224 -0.00342 -0.00143 1.84882 A17 1.84793 -0.00014 0.00063 -0.00092 -0.00013 1.84780 A18 1.84618 -0.00006 0.00035 -0.00006 0.00038 1.84655 A19 3.49198 -0.00055 -0.09081 0.01027 -0.08230 3.40969 A20 2.92488 0.00001 -0.04274 0.01590 -0.02720 2.89768 A21 3.51157 -0.00052 0.02545 -0.01170 0.01385 3.52542 A22 3.28826 0.00020 -0.06619 0.02265 -0.04428 3.24398 D1 -2.51909 0.00000 -0.25070 0.09754 -0.15476 -2.67385 D2 1.77195 0.00003 -0.26720 0.09203 -0.17609 1.59586 D3 -0.41373 -0.00011 -0.26488 0.09445 -0.17246 -0.58619 D4 -0.32448 0.00021 -0.25121 0.08688 -0.16308 -0.48756 D5 -2.31663 0.00023 -0.26771 0.08138 -0.18440 -2.50103 D6 1.78088 0.00009 -0.26539 0.08380 -0.18078 1.60010 D7 1.58054 -0.00003 -0.23956 0.08402 -0.15524 1.42530 D8 -0.41161 0.00000 -0.25606 0.07851 -0.17656 -0.58817 D9 -2.59729 -0.00014 -0.25374 0.08093 -0.17294 -2.77023 D10 -0.61614 0.00018 -0.23693 0.08308 -0.15494 -0.77108 D11 1.54504 0.00013 -0.21895 0.07427 -0.14559 1.39945 D12 -2.70366 0.00017 -0.21608 0.07497 -0.14200 -2.84566 D13 -2.78519 -0.00001 -0.24282 0.08426 -0.15782 -2.94301 D14 -0.62401 -0.00006 -0.22484 0.07544 -0.14847 -0.77248 D15 1.41048 -0.00002 -0.22196 0.07614 -0.14488 1.26559 D16 1.56597 0.00005 -0.23760 0.08504 -0.15250 1.41347 D17 -2.55604 -0.00001 -0.21962 0.07622 -0.14315 -2.69919 D18 -0.52156 0.00003 -0.21675 0.07692 -0.13956 -0.66111 Item Value Threshold Converged? Maximum Force 0.000547 0.000450 NO RMS Force 0.000236 0.000300 YES Maximum Displacement 0.575903 0.001800 NO RMS Displacement 0.195257 0.001200 NO Predicted change in Energy=-1.676544D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.816521 0.362507 -0.350310 2 7 0 -0.279843 1.119886 -1.618737 3 7 0 -0.275432 -1.104372 -0.242340 4 17 0 -0.312004 1.412570 1.354737 5 17 0 -2.883344 0.346262 -0.355690 6 15 0 -0.062981 2.221621 -2.668519 7 15 0 0.042214 -2.541094 0.189460 8 17 0 -0.214212 4.141462 -1.940459 9 17 0 -1.390745 2.110603 -4.232805 10 17 0 1.800988 2.079871 -3.505560 11 17 0 0.036358 -3.831472 -1.405222 12 17 0 1.900163 -2.712271 1.045977 13 17 0 -1.279080 -3.328865 1.555503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 N 1.571799 0.000000 3 N 1.567218 2.615686 0.000000 4 Cl 2.065032 2.988017 2.981106 0.000000 5 Cl 2.066894 2.995330 2.986369 3.267165 0.000000 6 P 3.065651 1.537170 4.122343 4.111346 4.101293 7 P 3.075659 4.095860 1.533466 4.137004 4.146432 8 Cl 4.143893 3.039363 5.514175 4.279572 4.902989 9 Cl 4.296433 3.008152 5.244407 5.733373 4.513621 10 Cl 4.444805 2.968422 5.009943 5.341583 5.905087 11 Cl 4.407914 4.966037 2.981037 5.936220 5.203811 12 Cl 4.334080 5.151559 2.996383 4.690771 5.848182 13 Cl 4.179989 5.555687 3.031157 4.843216 4.442170 6 7 8 9 10 6 P 0.000000 7 P 5.555408 0.000000 8 Cl 2.058818 7.018465 0.000000 9 Cl 2.054817 6.576328 3.280772 0.000000 10 Cl 2.048197 6.172502 3.280354 3.273682 0.000000 11 Cl 6.184313 2.051371 7.994807 6.733507 6.516850 12 Cl 6.480332 2.053021 7.769365 7.871197 6.609913 13 Cl 7.080194 2.057298 8.316338 7.943853 8.022194 11 12 13 11 Cl 0.000000 12 Cl 3.276393 0.000000 13 Cl 3.278549 3.278321 0.000000 Stoichiometry Cl8N2P3(1+) Framework group C1[X(Cl8N2P3)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.001853 0.859176 -0.000020 2 7 0 -1.290978 -0.039988 -0.014669 3 7 0 1.323894 0.023374 0.000947 4 17 0 -0.017735 2.128142 -1.629078 5 17 0 -0.034669 2.119242 1.638031 6 15 0 -2.770287 -0.457628 -0.004142 7 15 0 2.785097 -0.441818 0.000106 8 17 0 -4.047657 0.888463 -0.895823 9 17 0 -3.505606 -0.754982 1.891421 10 17 0 -3.038282 -2.231226 -0.992899 11 17 0 3.074436 -2.036309 1.257883 12 17 0 3.410860 -1.065266 -1.853169 13 17 0 4.133668 0.994311 0.592864 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3733280 0.1348319 0.1270446 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 178 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 178 basis functions, 298 primitive gaussians, 183 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 941.7129910359 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3081 NPrTT= 10138 LenC2= 2898 LenP2D= 7227. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 178 RedAO= T NBF= 178 NBsUse= 178 1.00D-06 NBFU= 178 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=145078887. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1253.07380633 A.U. after 15 cycles Convg = 0.9904D-08 -V/T = 2.0652 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3081 NPrTT= 10138 LenC2= 2898 LenP2D= 7227. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000675053 0.000514188 -0.000789789 2 7 -0.000575303 0.000477651 0.000434846 3 7 -0.000250508 -0.000360453 -0.000390847 4 17 -0.000106101 0.000474188 0.000174215 5 17 0.000207900 -0.000099863 -0.000041952 6 15 -0.000240712 -0.001008863 0.000541460 7 15 0.000109515 0.000024429 -0.000090445 8 17 0.000011746 -0.000178048 -0.000092835 9 17 -0.000073892 0.000095816 0.000313984 10 17 0.000343575 0.000120955 -0.000162194 11 17 -0.000023110 -0.000015639 0.000062663 12 17 -0.000013316 0.000023082 0.000060283 13 17 -0.000064848 -0.000067442 -0.000019387 ------------------------------------------------------------------- Cartesian Forces: Max 0.001008863 RMS 0.000338907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001259903 RMS 0.000307965 Search for a local minimum. Step number 17 out of a maximum of 62 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 13 14 16 17 DE= 1.13D-04 DEPred=-1.68D-04 R=-6.74D-01 Trust test=-6.74D-01 RLast= 6.85D-01 DXMaxT set to 7.78D-01 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00006 0.00128 0.00716 0.01113 0.02461 Eigenvalues --- 0.02911 0.04965 0.07139 0.07951 0.08668 Eigenvalues --- 0.08678 0.09749 0.16801 0.19623 0.22179 Eigenvalues --- 0.22949 0.24560 0.24934 0.25052 0.25600 Eigenvalues --- 0.27967 0.29568 0.29694 0.30292 0.30313 Eigenvalues --- 0.30387 0.30398 0.30776 0.34330 0.38334 Eigenvalues --- 0.51122 0.64843 0.69206 Eigenvalue 1 is 6.05D-05 Eigenvector: D13 D10 D16 D6 D9 1 0.25749 0.24964 0.24622 0.24440 0.24023 D3 D5 D15 D14 D8 1 0.23902 0.23678 0.23449 0.23381 0.23261 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.42161524D-05. Matrix for removal 1 Erem= -1253.07371160775 Crem= 0.000D+00 DidBck=T Rises=F En-DIIS coefs: 0.38944 0.00000 0.61056 0.00000 0.00000 Point # 5 is marked for removal RFO step: Lambda=-1.72312319D-04 EMin= 1.00000000D-04 Iteration 1 RMS(Cart)= 0.24539746 RMS(Int)= 0.05927801 Iteration 2 RMS(Cart)= 0.11053617 RMS(Int)= 0.00463538 Iteration 3 RMS(Cart)= 0.00521925 RMS(Int)= 0.00099660 Iteration 4 RMS(Cart)= 0.00001210 RMS(Int)= 0.00099658 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00099658 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.97027 -0.00126 0.00095 -0.00031 0.00064 2.97091 R2 2.96161 0.00026 -0.00098 -0.00005 -0.00103 2.96059 R3 3.90234 0.00036 0.00039 0.00022 0.00062 3.90296 R4 3.90586 -0.00021 0.00308 0.00125 0.00433 3.91020 R5 2.90483 -0.00108 0.00227 0.00176 0.00414 2.90897 R6 2.89783 0.00004 -0.00066 -0.00097 -0.00164 2.89619 R7 3.89060 -0.00020 0.00189 -0.00109 0.00080 3.89140 R8 3.88304 -0.00020 0.00140 0.00425 0.00565 3.88869 R9 3.87053 0.00036 -0.00211 -0.00182 -0.00401 3.86652 R10 3.87653 -0.00004 0.00108 0.00114 0.00223 3.87875 R11 3.87965 0.00001 0.00065 0.00196 0.00261 3.88226 R12 3.88773 0.00006 -0.00043 -0.00144 -0.00186 3.88587 A1 1.97003 0.00000 -0.00147 -0.00008 -0.00220 1.96784 A2 1.91545 -0.00037 -0.00032 -0.00061 0.00002 1.91547 A3 1.92103 0.00001 0.00189 0.00019 0.00146 1.92249 A4 1.91209 0.00061 0.00407 0.00367 0.00965 1.92174 A5 1.91566 -0.00019 -0.00571 -0.00430 -0.01337 1.90228 A6 1.82394 -0.00006 0.00180 0.00126 0.00498 1.82892 A7 2.00037 -0.00008 -0.00041 -0.00288 -0.00294 1.99742 A8 1.97145 -0.00038 0.00398 0.00798 0.01150 1.98295 A9 1.93680 0.00052 -0.00391 -0.00541 -0.00909 1.92770 A10 1.84640 -0.00005 -0.00187 -0.00361 -0.00525 1.84115 A11 1.85032 -0.00021 0.00062 0.00133 0.00231 1.85264 A12 1.84751 0.00020 0.00168 0.00277 0.00367 1.85118 A13 1.94965 0.00011 -0.00129 -0.00027 -0.00146 1.94820 A14 1.96390 -0.00006 0.00193 0.00414 0.00618 1.97007 A15 1.99620 0.00003 -0.00211 -0.00369 -0.00603 1.99018 A16 1.84882 0.00001 0.00212 0.00016 0.00255 1.85137 A17 1.84780 -0.00012 0.00018 -0.00057 -0.00051 1.84730 A18 1.84655 0.00002 -0.00060 0.00026 -0.00048 1.84607 A19 3.40969 -0.00006 0.06815 0.07695 0.14611 3.55579 A20 2.89768 -0.00008 0.01079 0.03316 0.04431 2.94199 A21 3.52542 -0.00018 0.02748 -0.08797 -0.06135 3.46407 A22 3.24398 0.00014 0.03115 0.05010 0.08198 3.32597 D1 -2.67385 -0.00030 0.12454 0.12672 0.25325 -2.42060 D2 1.59586 -0.00001 0.14410 0.14538 0.29170 1.88757 D3 -0.58619 -0.00028 0.13531 0.15156 0.28816 -0.29804 D4 -0.48756 0.00017 0.13073 0.14648 0.27706 -0.21049 D5 -2.50103 0.00046 0.15029 0.16514 0.31552 -2.18551 D6 1.60010 0.00019 0.14150 0.17132 0.31197 1.91207 D7 1.42530 -0.00002 0.12201 0.14259 0.26288 1.68818 D8 -0.58817 0.00028 0.14157 0.16125 0.30134 -0.28684 D9 -2.77023 0.00001 0.13279 0.16743 0.29779 -2.47244 D10 -0.77108 0.00004 0.09923 0.18684 0.28721 -0.48387 D11 1.39945 0.00013 0.09655 0.17436 0.27185 1.67130 D12 -2.84566 0.00010 0.09179 0.17190 0.26466 -2.58100 D13 -2.94301 0.00002 0.09846 0.18762 0.28569 -2.65732 D14 -0.77248 0.00010 0.09579 0.17514 0.27033 -0.50215 D15 1.26559 0.00007 0.09103 0.17267 0.26314 1.52873 D16 1.41347 -0.00007 0.09651 0.18137 0.27741 1.69088 D17 -2.69919 0.00001 0.09383 0.16889 0.26205 -2.43714 D18 -0.66111 -0.00002 0.08907 0.16642 0.25485 -0.40626 Item Value Threshold Converged? Maximum Force 0.001260 0.000450 NO RMS Force 0.000308 0.000300 NO Maximum Displacement 1.018727 0.001800 NO RMS Displacement 0.343496 0.001200 NO Predicted change in Energy=-1.626661D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.782151 0.349790 -0.388984 2 7 0 -0.228548 1.056006 -1.679875 3 7 0 -0.256965 -1.117502 -0.228666 4 17 0 -0.294761 1.464707 1.279882 5 17 0 -2.850927 0.324759 -0.421771 6 15 0 -0.096096 2.209988 -2.690026 7 15 0 0.068771 -2.540750 0.237296 8 17 0 0.217533 4.057665 -1.836681 9 17 0 -1.743035 2.437096 -3.902700 10 17 0 1.488852 1.885222 -3.942575 11 17 0 0.575445 -3.755036 -1.338060 12 17 0 1.653924 -2.610737 1.542274 13 17 0 -1.486479 -3.484499 1.195921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 N 1.572138 0.000000 3 N 1.566675 2.613609 0.000000 4 Cl 2.065358 2.988576 2.990811 0.000000 5 Cl 2.069187 2.999069 2.974230 3.275529 0.000000 6 P 3.037401 1.539358 4.142024 4.044142 4.035860 7 P 3.077583 4.086637 1.532599 4.154856 4.143687 8 Cl 4.104087 3.038673 5.439964 4.086422 5.035077 9 Cl 4.198375 3.023579 5.323730 5.468290 4.219746 10 Cl 4.488097 2.959201 5.085012 5.534633 5.802136 11 Cl 4.426444 4.889720 2.979974 5.903948 5.405953 12 Cl 4.292894 5.231726 3.002912 4.524983 5.724359 13 Cl 4.208298 5.519853 3.023876 5.091353 4.357647 6 7 8 9 10 6 P 0.000000 7 P 5.582644 0.000000 8 Cl 2.059240 6.918280 0.000000 9 Cl 2.057805 6.723181 3.276966 0.000000 10 Cl 2.046073 6.251174 3.281852 3.278910 0.000000 11 Cl 6.153072 2.052548 7.836773 7.091912 6.279356 12 Cl 6.649386 2.054405 7.612368 8.165029 7.093974 13 Cl 7.032847 2.056313 8.305695 7.818378 8.005662 11 12 13 11 Cl 0.000000 12 Cl 3.281595 0.000000 13 Cl 3.278076 3.278040 0.000000 Stoichiometry Cl8N2P3(1+) Framework group C1[X(Cl8N2P3)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.009808 -0.800810 0.002906 2 7 0 -1.263462 0.147658 0.022363 3 7 0 1.345001 -0.014101 -0.004179 4 17 0 -0.078618 -2.081711 1.621628 5 17 0 -0.078285 -2.038858 -1.653621 6 15 0 -2.768635 0.469884 0.006618 7 15 0 2.813814 0.423396 0.002644 8 17 0 -3.892644 -0.645416 1.323121 9 17 0 -3.649996 0.200972 -1.833342 10 17 0 -3.085589 2.428756 0.505391 11 17 0 3.051021 2.289478 -0.818589 12 17 0 3.606724 0.529621 1.894889 13 17 0 4.062604 -0.819429 -1.057701 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3795021 0.1336840 0.1268101 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 178 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 178 basis functions, 298 primitive gaussians, 183 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 942.5334847564 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3081 NPrTT= 10138 LenC2= 2901 LenP2D= 7239. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 178 RedAO= T NBF= 178 NBsUse= 178 1.00D-06 NBFU= 178 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=145078887. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1253.07392003 A.U. after 16 cycles Convg = 0.2408D-08 -V/T = 2.0652 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3081 NPrTT= 10138 LenC2= 2901 LenP2D= 7239. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.001412570 -0.002663998 0.000594863 2 7 0.000162742 0.000752742 -0.000245568 3 7 0.000424918 0.001076261 -0.000145519 4 17 -0.000133707 -0.000219380 0.000344169 5 17 0.000375285 0.000572977 0.000357913 6 15 -0.000068703 0.000992749 -0.001359292 7 15 0.000291930 -0.000447914 -0.000021767 8 17 0.000169723 -0.000034924 -0.000186786 9 17 0.000393462 -0.000182103 0.000204899 10 17 -0.000094582 -0.000050346 0.000113301 11 17 -0.000047075 0.000439649 0.000553427 12 17 -0.000037290 -0.000151536 -0.000153178 13 17 -0.000024133 -0.000084179 -0.000056461 ------------------------------------------------------------------- Cartesian Forces: Max 0.002663998 RMS 0.000645402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002091167 RMS 0.000545460 Search for a local minimum. Step number 18 out of a maximum of 62 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 DE= -1.14D-04 DEPred=-1.63D-04 R= 6.99D-01 SS= 1.41D+00 RLast= 1.20D+00 DXNew= 1.3090D+00 3.6125D+00 Trust test= 6.99D-01 RLast= 1.20D+00 DXMaxT set to 1.31D+00 ITU= 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00014 0.00065 0.00598 0.01097 0.02319 Eigenvalues --- 0.03055 0.03947 0.07133 0.07967 0.08590 Eigenvalues --- 0.08813 0.09594 0.17161 0.19763 0.21373 Eigenvalues --- 0.22684 0.24566 0.24949 0.25059 0.25592 Eigenvalues --- 0.27680 0.29366 0.29591 0.30161 0.30330 Eigenvalues --- 0.30387 0.30397 0.30699 0.34418 0.38573 Eigenvalues --- 0.51074 0.64623 0.69894 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-4.56890834D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.87977 3.16366 -4.08199 1.11285 -0.07429 Iteration 1 RMS(Cart)= 0.26596326 RMS(Int)= 0.16133534 Iteration 2 RMS(Cart)= 0.23956709 RMS(Int)= 0.04600717 Iteration 3 RMS(Cart)= 0.08215492 RMS(Int)= 0.00265490 Iteration 4 RMS(Cart)= 0.00299663 RMS(Int)= 0.00047640 Iteration 5 RMS(Cart)= 0.00000422 RMS(Int)= 0.00047639 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047639 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.97091 0.00209 -0.00627 0.00032 -0.00595 2.96496 R2 2.96059 -0.00055 0.00357 0.00056 0.00413 2.96472 R3 3.90296 0.00013 0.00161 -0.00010 0.00151 3.90447 R4 3.91020 -0.00039 -0.00529 0.00019 -0.00510 3.90510 R5 2.90897 0.00145 -0.00900 0.00033 -0.00866 2.90031 R6 2.89619 0.00035 0.00404 -0.00033 0.00373 2.89992 R7 3.89140 -0.00008 -0.00123 -0.00052 -0.00175 3.88965 R8 3.88869 -0.00046 -0.01027 0.00062 -0.00965 3.87904 R9 3.86652 -0.00019 0.00790 0.00036 0.00824 3.87476 R10 3.87875 -0.00070 -0.00378 0.00065 -0.00313 3.87562 R11 3.88226 -0.00013 -0.00484 0.00061 -0.00424 3.87803 R12 3.88587 0.00004 0.00448 -0.00020 0.00427 3.89014 A1 1.96784 -0.00068 0.00299 0.00021 0.00275 1.97059 A2 1.91547 0.00084 0.00031 -0.00086 0.00067 1.91614 A3 1.92249 -0.00019 -0.00540 0.00089 -0.00506 1.91743 A4 1.92174 -0.00039 -0.00306 -0.00026 -0.00378 1.91796 A5 1.90228 0.00097 0.01280 -0.00066 0.01133 1.91361 A6 1.82892 -0.00054 -0.00847 0.00072 -0.00658 1.82234 A7 1.99742 0.00048 0.00293 -0.00087 0.00246 1.99989 A8 1.98295 -0.00009 -0.02080 0.00100 -0.02012 1.96283 A9 1.92770 -0.00007 0.01886 0.00202 0.02071 1.94842 A10 1.84115 -0.00015 0.00676 -0.00246 0.00461 1.84576 A11 1.85264 -0.00030 -0.00504 0.00073 -0.00392 1.84872 A12 1.85118 0.00008 -0.00286 -0.00056 -0.00412 1.84706 A13 1.94820 -0.00013 0.00176 -0.00013 0.00164 1.94983 A14 1.97007 0.00042 -0.01152 0.00096 -0.01059 1.95948 A15 1.99018 0.00009 0.01147 -0.00131 0.01020 2.00038 A16 1.85137 -0.00026 -0.00238 0.00117 -0.00125 1.85013 A17 1.84730 -0.00005 -0.00015 -0.00148 -0.00157 1.84572 A18 1.84607 -0.00011 0.00046 0.00085 0.00130 1.84737 A19 3.55579 -0.00155 -0.22566 -0.00342 -0.22968 3.32611 A20 2.94199 0.00016 -0.09476 0.00345 -0.09149 2.85050 A21 3.46407 -0.00068 0.10780 -0.00544 0.10212 3.56619 A22 3.32597 0.00011 -0.13165 0.00010 -0.13214 3.19383 D1 -2.42060 0.00066 -0.43075 0.00873 -0.42238 -2.84298 D2 1.88757 0.00023 -0.48652 0.01080 -0.47584 1.41173 D3 -0.29804 0.00039 -0.48600 0.01009 -0.47653 -0.77457 D4 -0.21049 0.00003 -0.45619 0.00581 -0.44955 -0.66005 D5 -2.18551 -0.00040 -0.51196 0.00788 -0.50301 -2.68852 D6 1.91207 -0.00024 -0.51144 0.00717 -0.50370 1.40837 D7 1.68818 -0.00009 -0.43805 0.00734 -0.43113 1.25705 D8 -0.28684 -0.00052 -0.49382 0.00941 -0.48458 -0.77142 D9 -2.47244 -0.00036 -0.49330 0.00870 -0.48528 -2.95772 D10 -0.48387 0.00012 -0.47908 0.00629 -0.47350 -0.95736 D11 1.67130 -0.00005 -0.44469 0.00725 -0.43813 1.23317 D12 -2.58100 0.00015 -0.43790 0.00876 -0.42973 -3.01074 D13 -2.65732 -0.00012 -0.49104 0.00766 -0.48288 -3.14020 D14 -0.50215 -0.00029 -0.45666 0.00862 -0.44752 -0.94967 D15 1.52873 -0.00009 -0.44987 0.01013 -0.43912 1.08961 D16 1.69088 0.00024 -0.47229 0.00655 -0.46560 1.22528 D17 -2.43714 0.00007 -0.43791 0.00750 -0.43024 -2.86738 D18 -0.40626 0.00027 -0.43112 0.00902 -0.42184 -0.82810 Item Value Threshold Converged? Maximum Force 0.002091 0.000450 NO RMS Force 0.000545 0.000300 NO Maximum Displacement 1.703122 0.001800 NO RMS Displacement 0.558733 0.001200 NO Predicted change in Energy=-2.290285D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.815850 0.357669 -0.353936 2 7 0 -0.297639 1.139718 -1.611546 3 7 0 -0.269451 -1.111123 -0.280320 4 17 0 -0.307897 1.383699 1.366020 5 17 0 -2.882154 0.331341 -0.345872 6 15 0 -0.040918 2.238881 -2.651484 7 15 0 0.020617 -2.549783 0.168041 8 17 0 -0.499570 4.142369 -2.016644 9 17 0 -1.115646 1.952657 -4.376770 10 17 0 1.927811 2.295144 -3.221769 11 17 0 -0.325808 -3.898385 -1.337754 12 17 0 1.978985 -2.811649 0.722655 13 17 0 -1.106918 -3.193830 1.765413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 N 1.568989 0.000000 3 N 1.568860 2.615195 0.000000 4 Cl 2.066157 2.987563 2.989323 0.000000 5 Cl 2.066488 2.989168 2.985166 3.265705 0.000000 6 P 3.068910 1.534775 4.110618 4.116182 4.126401 7 P 3.070083 4.108605 1.534571 4.124968 4.122021 8 Cl 4.145912 3.036576 5.537775 4.369143 4.795010 9 Cl 4.337863 2.996075 5.184949 5.827161 4.690134 10 Cl 4.416554 2.980009 5.008267 5.184297 5.938272 11 Cl 4.395683 5.045615 2.981639 5.933897 5.040765 12 Cl 4.360587 5.122969 2.992191 4.821276 5.886493 13 Cl 4.146022 5.553236 3.037111 4.663874 4.476138 6 7 8 9 10 6 P 0.000000 7 P 5.557410 0.000000 8 Cl 2.058312 7.058919 0.000000 9 Cl 2.052700 6.497566 3.277893 0.000000 10 Cl 2.050435 6.213012 3.279748 3.273218 0.000000 11 Cl 6.282760 2.050892 8.071233 6.640342 6.854787 12 Cl 6.400990 2.052163 7.874348 7.634100 6.452940 13 Cl 7.082350 2.058575 8.276028 8.013290 8.013139 11 12 13 11 Cl 0.000000 12 Cl 3.276942 0.000000 13 Cl 3.276611 3.279666 0.000000 Stoichiometry Cl8N2P3(1+) Framework group C1[X(Cl8N2P3)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.000039 0.853899 0.000679 2 7 0 -1.306200 -0.015375 0.006429 3 7 0 1.308989 -0.010833 0.003095 4 17 0 -0.006405 2.115073 -1.635904 5 17 0 0.004323 2.125285 1.629768 6 15 0 -2.778079 -0.450211 0.001196 7 15 0 2.779331 -0.450137 -0.000444 8 17 0 -4.101448 1.013781 -0.583673 9 17 0 -3.418109 -1.074124 1.849078 10 17 0 -3.094444 -2.032524 -1.263905 11 17 0 3.174050 -1.792006 1.499470 12 17 0 3.307535 -1.384874 -1.749341 13 17 0 4.132277 1.081165 0.249322 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3737677 0.1347167 0.1269695 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 178 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 178 basis functions, 298 primitive gaussians, 183 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 941.7290413103 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3081 NPrTT= 10138 LenC2= 2898 LenP2D= 7227. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 178 RedAO= T NBF= 178 NBsUse= 178 1.00D-06 NBFU= 178 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=145078887. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1253.07367950 A.U. after 15 cycles Convg = 0.9183D-08 -V/T = 2.0652 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3081 NPrTT= 10138 LenC2= 2898 LenP2D= 7227. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000170812 -0.000307274 -0.000144969 2 7 0.000233751 0.000100744 0.000302161 3 7 0.000089670 0.000202585 0.000103392 4 17 0.000023767 0.000132563 0.000052819 5 17 -0.000074638 0.000078653 0.000016368 6 15 -0.000151008 0.000012135 -0.000458912 7 15 -0.000205298 -0.000177996 -0.000063301 8 17 0.000119825 0.000026527 0.000077383 9 17 -0.000173001 -0.000043986 -0.000001302 10 17 0.000107015 0.000025298 0.000145030 11 17 0.000143382 -0.000098214 -0.000120060 12 17 -0.000015541 0.000013177 0.000021177 13 17 0.000072888 0.000035786 0.000070213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000458912 RMS 0.000147445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000355630 RMS 0.000133831 Search for a local minimum. Step number 19 out of a maximum of 62 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 18 19 DE= 2.41D-04 DEPred=-2.29D-04 R=-1.05D+00 Trust test=-1.05D+00 RLast= 1.97D+00 DXMaxT set to 6.54D-01 ITU= -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00011 0.00055 0.00673 0.00971 0.02158 Eigenvalues --- 0.02359 0.04135 0.05973 0.07006 0.08003 Eigenvalues --- 0.08654 0.09169 0.13705 0.18613 0.19832 Eigenvalues --- 0.20981 0.23851 0.24841 0.24986 0.25794 Eigenvalues --- 0.26729 0.28812 0.29557 0.29950 0.30330 Eigenvalues --- 0.30381 0.30521 0.30708 0.31693 0.36929 Eigenvalues --- 0.50279 0.61558 0.66638 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-6.61656084D-06. EnCoef did 100 forward-backward iterations Matrix for removal 1 Erem= -1253.07386523546 Crem= 0.000D+00 DidBck=T Rises=T En-DIIS coefs: 0.01479 0.61173 0.37347 0.00000 0.00000 Point # 5 is marked for removal RFO step: Lambda=-1.50595497D-04 EMin= 1.11495032D-04 Iteration 1 RMS(Cart)= 0.27023175 RMS(Int)= 0.19057053 Iteration 2 RMS(Cart)= 0.24761005 RMS(Int)= 0.07426767 Iteration 3 RMS(Cart)= 0.13618187 RMS(Int)= 0.00729747 Iteration 4 RMS(Cart)= 0.00772745 RMS(Int)= 0.00189237 Iteration 5 RMS(Cart)= 0.00002347 RMS(Int)= 0.00189234 Iteration 6 RMS(Cart)= 0.00000006 RMS(Int)= 0.00189234 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.96496 0.00005 0.00562 0.00171 0.00735 2.97231 R2 2.96472 0.00005 -0.00369 0.00004 -0.00365 2.96106 R3 3.90447 0.00012 -0.00172 -0.00622 -0.00793 3.89654 R4 3.90510 0.00007 0.00341 -0.00395 -0.00055 3.90455 R5 2.90031 0.00019 0.00699 0.00199 0.00906 2.90937 R6 2.89992 0.00018 -0.00306 0.00301 -0.00005 2.89987 R7 3.88965 0.00002 0.00143 -0.00108 0.00035 3.88999 R8 3.87904 0.00010 0.00740 -0.00056 0.00683 3.88587 R9 3.87476 0.00005 -0.00662 -0.00563 -0.01233 3.86243 R10 3.87562 0.00013 0.00225 -0.00428 -0.00203 3.87359 R11 3.87803 -0.00001 0.00320 -0.00264 0.00056 3.87858 R12 3.89014 0.00000 -0.00352 -0.00231 -0.00582 3.88432 A1 1.97059 -0.00017 -0.00189 0.00085 -0.00294 1.96766 A2 1.91614 -0.00005 -0.00067 -0.00506 -0.00314 1.91300 A3 1.91743 -0.00002 0.00444 0.00030 0.00417 1.92160 A4 1.91796 0.00008 0.00012 0.00149 0.00197 1.91993 A5 1.91361 0.00023 -0.00616 0.00326 -0.00859 1.90501 A6 1.82234 -0.00006 0.00462 -0.00096 0.00942 1.83176 A7 1.99989 -0.00005 -0.00133 -0.00518 -0.00450 1.99538 A8 1.96283 -0.00016 0.01553 0.00527 0.01905 1.98188 A9 1.94842 -0.00015 -0.01701 -0.00895 -0.02663 1.92179 A10 1.84576 0.00017 -0.00258 0.00197 0.00127 1.84704 A11 1.84872 -0.00013 0.00300 -0.00286 0.00187 1.85059 A12 1.84706 0.00036 0.00269 0.01107 0.01018 1.85724 A13 1.94983 0.00021 -0.00107 -0.00186 -0.00270 1.94713 A14 1.95948 -0.00011 0.00813 -0.00090 0.00745 1.96693 A15 2.00038 -0.00002 -0.00780 -0.00286 -0.01105 1.98933 A16 1.85013 -0.00008 0.00027 0.00015 0.00103 1.85116 A17 1.84572 0.00006 0.00174 0.00820 0.00969 1.85541 A18 1.84737 -0.00007 -0.00110 -0.00208 -0.00354 1.84382 A19 3.32611 0.00029 0.17172 0.07026 0.24129 3.56741 A20 2.85050 0.00021 0.07359 0.02754 0.10075 2.95124 A21 3.56619 -0.00025 -0.07770 -0.14031 -0.21933 3.34686 A22 3.19383 -0.00006 0.09957 0.05593 0.15592 3.34975 D1 -2.84298 0.00009 0.32155 0.09380 0.41710 -2.42588 D2 1.41173 0.00007 0.35985 0.10216 0.46526 1.87699 D3 -0.77457 -0.00010 0.36186 0.11608 0.47792 -0.29665 D4 -0.66005 0.00016 0.33943 0.11203 0.45334 -0.20671 D5 -2.68852 0.00014 0.37773 0.12038 0.50149 -2.18703 D6 1.40837 -0.00003 0.37974 0.13431 0.51415 1.92252 D7 1.25705 0.00005 0.32657 0.11487 0.43776 1.69481 D8 -0.77142 0.00003 0.36487 0.12322 0.48591 -0.28551 D9 -2.95772 -0.00014 0.36688 0.13714 0.49858 -2.45914 D10 -0.95736 0.00009 0.35923 0.19972 0.55961 -0.39775 D11 1.23317 -0.00003 0.33012 0.18415 0.51447 1.74763 D12 -3.01074 -0.00015 0.32453 0.17332 0.49831 -2.51242 D13 -3.14020 0.00023 0.36904 0.20513 0.57471 -2.56549 D14 -0.94967 0.00011 0.33993 0.18955 0.52956 -0.42010 D15 1.08961 -0.00001 0.33435 0.17872 0.51341 1.60303 D16 1.22528 0.00013 0.35511 0.19949 0.55402 1.77930 D17 -2.86738 0.00001 0.32600 0.18391 0.50888 -2.35850 D18 -0.82810 -0.00012 0.32042 0.17308 0.49272 -0.33537 Item Value Threshold Converged? Maximum Force 0.000356 0.000450 YES RMS Force 0.000134 0.000300 YES Maximum Displacement 1.938302 0.001800 NO RMS Displacement 0.614903 0.001200 NO Predicted change in Energy=-6.822823D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.763400 0.359538 -0.373261 2 7 0 -0.212585 1.069765 -1.664049 3 7 0 -0.251713 -1.114332 -0.227860 4 17 0 -0.242954 1.454657 1.294528 5 17 0 -2.829539 0.361273 -0.388747 6 15 0 -0.112175 2.207202 -2.696733 7 15 0 0.066559 -2.544083 0.229684 8 17 0 0.243187 4.063710 -1.881566 9 17 0 -1.798290 2.416667 -3.854999 10 17 0 1.433504 1.851535 -3.985894 11 17 0 0.699897 -3.711336 -1.331776 12 17 0 1.562895 -2.611946 1.632880 13 17 0 -1.529822 -3.525940 1.073826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 N 1.572881 0.000000 3 N 1.566926 2.614278 0.000000 4 Cl 2.061958 2.983663 2.986210 0.000000 5 Cl 2.066198 2.996132 2.974640 3.274039 0.000000 6 P 3.039157 1.539572 4.140941 4.063692 4.014762 7 P 3.079511 4.089504 1.534546 4.149653 4.148607 8 Cl 4.124208 3.036239 5.458186 4.138969 5.037677 9 Cl 4.174359 3.021401 5.293013 5.464628 4.159689 10 Cl 4.483699 2.951565 5.075347 5.554357 5.773550 11 Cl 4.430802 4.878725 2.978023 5.871451 5.471048 12 Cl 4.273869 5.251386 2.999667 4.462379 5.676309 13 Cl 4.216444 5.509227 3.023872 5.148892 4.351874 6 7 8 9 10 6 P 0.000000 7 P 5.583061 0.000000 8 Cl 2.058495 6.939128 0.000000 9 Cl 2.056316 6.691138 3.282501 0.000000 10 Cl 2.043908 6.241882 3.277006 3.283443 0.000000 11 Cl 6.127941 2.049818 7.807829 7.082373 6.207097 12 Cl 6.691456 2.052458 7.658808 8.167087 7.177048 13 Cl 7.006836 2.055493 8.335508 7.725281 7.956086 11 12 13 11 Cl 0.000000 12 Cl 3.277592 0.000000 13 Cl 3.285261 3.273045 0.000000 Stoichiometry Cl8N2P3(1+) Framework group C1[X(Cl8N2P3)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.010370 -0.804686 0.009348 2 7 0 -1.266407 0.140854 0.057081 3 7 0 1.342602 -0.014364 -0.001501 4 17 0 -0.057906 -2.099787 1.613133 5 17 0 -0.099107 -2.019473 -1.659662 6 15 0 -2.770096 0.468256 0.012266 7 15 0 2.812787 0.425391 -0.000008 8 17 0 -3.916977 -0.632570 1.320030 9 17 0 -3.615652 0.194943 -1.842127 10 17 0 -3.077542 2.428173 0.503960 11 17 0 3.021389 2.358973 -0.647693 12 17 0 3.657563 0.358359 1.869335 13 17 0 4.028339 -0.719198 -1.198925 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3796488 0.1339383 0.1270294 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 178 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 178 basis functions, 298 primitive gaussians, 183 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 942.9157100495 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3081 NPrTT= 10138 LenC2= 2899 LenP2D= 7241. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 178 RedAO= T NBF= 178 NBsUse= 178 1.00D-06 NBFU= 178 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=145078887. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1253.07394243 A.U. after 16 cycles Convg = 0.2275D-08 -V/T = 2.0652 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3081 NPrTT= 10138 LenC2= 2899 LenP2D= 7241. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000090281 -0.002857106 -0.000644440 2 7 -0.000453404 0.000539200 0.000020392 3 7 0.000174401 -0.000608257 -0.000004598 4 17 -0.000070530 0.000321695 0.001106881 5 17 -0.000642572 0.000404330 0.000557650 6 15 0.000523100 -0.000111961 0.000224187 7 15 -0.000012835 0.002713511 0.000004745 8 17 -0.000216419 0.000176962 -0.000300465 9 17 0.000217862 0.000314962 -0.000282599 10 17 0.000216447 0.000073919 -0.000771404 11 17 -0.000329064 -0.000178749 0.000130999 12 17 0.000650919 -0.000406354 0.000429612 13 17 -0.000148187 -0.000382153 -0.000470961 ------------------------------------------------------------------- Cartesian Forces: Max 0.002857106 RMS 0.000747086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002173152 RMS 0.000693381 Search for a local minimum. Step number 20 out of a maximum of 62 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 18 19 20 DE= -2.63D-04 DEPred=-6.82D-05 R= 3.85D+00 SS= 1.41D+00 RLast= 2.16D+00 DXNew= 1.1007D+00 6.4821D+00 Trust test= 3.85D+00 RLast= 2.16D+00 DXMaxT set to 1.10D+00 ITU= 1 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00008 0.00098 0.00589 0.00901 0.02245 Eigenvalues --- 0.02623 0.03887 0.07005 0.07248 0.08834 Eigenvalues --- 0.09026 0.09789 0.15155 0.18699 0.19614 Eigenvalues --- 0.21584 0.24028 0.24816 0.25049 0.26022 Eigenvalues --- 0.26680 0.28830 0.29559 0.29959 0.30322 Eigenvalues --- 0.30374 0.30677 0.30719 0.32031 0.35915 Eigenvalues --- 0.50300 0.63072 0.65796 Eigenvalue 1 is 7.53D-05 Eigenvector: D13 D10 D16 D15 D14 1 0.27147 0.26160 0.26048 0.24516 0.24182 D3 D12 D18 D11 D17 1 0.23833 0.23528 0.23417 0.23194 0.23083 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-7.41585766D-05. EnCoef did 100 forward-backward iterations Matrix for removal 1 Erem= -1253.07391927293 Crem= 0.000D+00 DidBck=T Rises=F En-DIIS coefs: 0.57998 0.31989 0.09671 0.00342 0.00000 Point # 5 is marked for removal RFO step: Lambda=-3.58159606D-04 EMin= 1.00000000D-04 Iteration 1 RMS(Cart)= 0.24105823 RMS(Int)= 0.02235490 Iteration 2 RMS(Cart)= 0.03006132 RMS(Int)= 0.00095069 Iteration 3 RMS(Cart)= 0.00072918 RMS(Int)= 0.00090993 Iteration 4 RMS(Cart)= 0.00000085 RMS(Int)= 0.00090993 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.97231 0.00147 -0.00249 0.00421 0.00173 2.97404 R2 2.96106 -0.00095 0.00112 -0.00466 -0.00354 2.95752 R3 3.89654 0.00105 0.00318 0.00056 0.00374 3.90028 R4 3.90455 0.00064 0.00073 -0.01131 -0.01059 3.89396 R5 2.90937 0.00116 -0.00295 -0.00057 -0.00356 2.90581 R6 2.89987 -0.00159 -0.00035 -0.00843 -0.00878 2.89109 R7 3.88999 0.00000 0.00003 -0.00269 -0.00266 3.88733 R8 3.88587 0.00001 -0.00192 -0.00322 -0.00514 3.88074 R9 3.86243 0.00063 0.00437 0.00582 0.01020 3.87263 R10 3.87359 -0.00010 0.00116 -0.00085 0.00031 3.87390 R11 3.87858 0.00078 0.00018 0.00404 0.00422 3.88281 R12 3.88432 0.00012 0.00202 -0.00388 -0.00185 3.88247 A1 1.96766 -0.00068 0.00097 0.00565 0.00766 1.97531 A2 1.91300 0.00080 0.00125 0.00857 0.00784 1.92084 A3 1.92160 0.00021 -0.00125 -0.00286 -0.00254 1.91906 A4 1.91993 -0.00017 -0.00048 -0.01269 -0.01320 1.90674 A5 1.90501 0.00055 0.00252 0.00194 0.00610 1.91111 A6 1.83176 -0.00070 -0.00331 -0.00122 -0.00704 1.82472 A7 1.99538 0.00054 0.00166 0.00966 0.01023 2.00561 A8 1.98188 0.00076 -0.00603 -0.00649 -0.01218 1.96970 A9 1.92179 0.00084 0.00914 0.00637 0.01647 1.93826 A10 1.84704 -0.00101 -0.00098 0.00225 -0.00067 1.84637 A11 1.85059 -0.00033 -0.00040 -0.00331 -0.00389 1.84671 A12 1.85724 -0.00102 -0.00387 -0.00980 -0.01175 1.84549 A13 1.94713 -0.00004 0.00098 0.00695 0.00795 1.95508 A14 1.96693 0.00116 -0.00209 0.01118 0.00923 1.97616 A15 1.98933 0.00015 0.00364 -0.00543 -0.00202 1.98731 A16 1.85116 -0.00048 -0.00032 -0.00729 -0.00735 1.84381 A17 1.85541 -0.00080 -0.00391 -0.00670 -0.01085 1.84456 A18 1.84382 -0.00014 0.00136 -0.00011 0.00121 1.84503 A19 3.56741 -0.00217 -0.07885 -0.10992 -0.18754 3.37986 A20 2.95124 0.00034 -0.03331 0.07441 0.04135 2.99260 A21 3.34686 -0.00025 0.08211 -0.03315 0.04935 3.39621 A22 3.34975 0.00038 -0.05254 -0.01299 -0.06482 3.28492 D1 -2.42588 0.00032 -0.13376 0.01916 -0.11389 -2.53977 D2 1.87699 0.00033 -0.14877 -0.01468 -0.16419 1.71280 D3 -0.29665 0.00054 -0.15400 0.00947 -0.14376 -0.44041 D4 -0.20671 -0.00025 -0.14634 -0.01190 -0.15879 -0.36550 D5 -2.18703 -0.00023 -0.16135 -0.04574 -0.20908 -2.39611 D6 1.92252 -0.00002 -0.16658 -0.02159 -0.18866 1.73386 D7 1.69481 -0.00032 -0.14160 0.00828 -0.13211 1.56270 D8 -0.28551 -0.00030 -0.15660 -0.02555 -0.18240 -0.46791 D9 -2.45914 -0.00009 -0.16184 -0.00140 -0.16198 -2.62112 D10 -0.39775 -0.00034 -0.18862 0.02115 -0.16628 -0.56403 D11 1.74763 -0.00012 -0.17314 -0.00197 -0.17412 1.57351 D12 -2.51242 0.00050 -0.16718 0.01864 -0.14758 -2.66000 D13 -2.56549 -0.00063 -0.19401 0.03331 -0.16104 -2.72653 D14 -0.42010 -0.00041 -0.17854 0.01019 -0.16888 -0.58899 D15 1.60303 0.00021 -0.17257 0.03080 -0.14234 1.46069 D16 1.77930 -0.00001 -0.18703 0.02333 -0.16419 1.61511 D17 -2.35850 0.00021 -0.17155 0.00021 -0.17203 -2.53053 D18 -0.33537 0.00082 -0.16559 0.02082 -0.14549 -0.48086 Item Value Threshold Converged? Maximum Force 0.002173 0.000450 NO RMS Force 0.000693 0.000300 NO Maximum Displacement 0.699904 0.001800 NO RMS Displacement 0.249066 0.001200 NO Predicted change in Energy=-1.345856D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.864744 0.391794 -0.294295 2 7 0 -0.352635 1.138058 -1.581798 3 7 0 -0.336736 -1.077278 -0.182855 4 17 0 -0.318119 1.441375 1.396689 5 17 0 -2.924998 0.386867 -0.257044 6 15 0 -0.078245 2.182630 -2.676358 7 15 0 0.064415 -2.510350 0.172068 8 17 0 0.089378 4.119307 -2.003457 9 17 0 -1.531658 2.218828 -4.126716 10 17 0 1.675397 1.778483 -3.656693 11 17 0 0.387559 -3.654026 -1.498263 12 17 0 1.802503 -2.618780 1.262506 13 17 0 -1.346552 -3.520199 1.272250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 N 1.573795 0.000000 3 N 1.565051 2.620116 0.000000 4 Cl 2.063939 2.994090 2.973032 0.000000 5 Cl 2.060597 2.989367 2.974614 3.262306 0.000000 6 P 3.082191 1.537688 4.112344 4.146891 4.145100 7 P 3.082738 4.069503 1.529898 4.154776 4.185044 8 Cl 4.210219 3.043193 5.522741 4.347225 5.105637 9 Cl 4.297707 3.005789 5.276950 5.708337 4.502427 10 Cl 4.436321 2.971237 4.926621 5.442831 5.887091 11 Cl 4.403006 4.849632 2.982370 5.902698 5.370519 12 Cl 4.312933 5.181555 3.006932 4.582565 5.804500 13 Cl 4.241449 5.552730 3.017436 5.068568 4.482789 6 7 8 9 10 6 P 0.000000 7 P 5.491625 0.000000 8 Cl 2.057088 6.977528 0.000000 9 Cl 2.053597 6.587270 3.278385 0.000000 10 Cl 2.049305 5.970659 3.275379 3.271090 0.000000 11 Cl 5.972557 2.049981 7.795438 6.714356 5.985775 12 Cl 6.488868 2.054693 7.681349 7.972629 6.599287 13 Cl 7.051409 2.054513 8.435295 7.881595 7.842365 11 12 13 11 Cl 0.000000 12 Cl 3.270420 0.000000 13 Cl 3.271207 3.275546 0.000000 Stoichiometry Cl8N2P3(1+) Framework group C1[X(Cl8N2P3)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000960 -0.947698 -0.006151 2 7 0 -1.288940 -0.046045 -0.008564 3 7 0 1.330043 -0.121500 -0.024063 4 17 0 -0.006299 -2.189123 1.642684 5 17 0 -0.033955 -2.229390 -1.619256 6 15 0 -2.740885 0.460190 -0.000448 7 15 0 2.750719 0.445894 -0.005861 8 17 0 -4.044356 -0.664276 1.125674 9 17 0 -3.563467 0.553868 -1.879767 10 17 0 -2.852747 2.363538 0.750822 11 17 0 2.873796 2.241423 -0.987364 12 17 0 3.456924 0.801619 1.890582 13 17 0 4.143655 -0.771953 -0.898947 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3652544 0.1371890 0.1280906 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 178 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 178 basis functions, 298 primitive gaussians, 183 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 942.1024497346 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3081 NPrTT= 10138 LenC2= 2905 LenP2D= 7244. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 178 RedAO= T NBF= 178 NBsUse= 178 1.00D-06 NBFU= 178 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=145078873. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1253.07385242 A.U. after 14 cycles Convg = 0.5134D-08 -V/T = 2.0652 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3081 NPrTT= 10138 LenC2= 2905 LenP2D= 7244. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.001538801 0.002589392 -0.002540865 2 7 -0.000356479 0.001527032 0.001240108 3 7 0.000583777 -0.000185813 -0.000862934 4 17 0.000124928 0.000741317 -0.000303938 5 17 -0.000752525 0.000006461 -0.000238262 6 15 -0.001044381 -0.003075158 0.002057977 7 15 0.000123896 -0.001569955 0.000981381 8 17 -0.000116262 -0.000387112 0.000428020 9 17 -0.000438646 0.000229944 -0.000040901 10 17 0.000689885 0.000034268 -0.000196352 11 17 0.000123296 -0.000252739 -0.000882008 12 17 -0.000137177 0.000476058 0.000080984 13 17 -0.000339113 -0.000133694 0.000276790 ------------------------------------------------------------------- Cartesian Forces: Max 0.003075158 RMS 0.001044887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004076621 RMS 0.001001012 Search for a local minimum. Step number 21 out of a maximum of 62 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 18 21 20 DE= 9.00D-05 DEPred=-1.35D-04 R=-6.69D-01 Trust test=-6.69D-01 RLast= 7.21D-01 DXMaxT set to 5.50D-01 ITU= -1 1 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.62749. Iteration 1 RMS(Cart)= 0.15257985 RMS(Int)= 0.00937766 Iteration 2 RMS(Cart)= 0.01203605 RMS(Int)= 0.00037725 Iteration 3 RMS(Cart)= 0.00013942 RMS(Int)= 0.00036747 Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.00036747 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97404 -0.00408 -0.00108 0.00000 -0.00108 2.97296 R2 2.95752 0.00165 0.00222 0.00000 0.00222 2.95974 R3 3.90028 0.00016 -0.00235 0.00000 -0.00235 3.89793 R4 3.89396 0.00075 0.00664 0.00000 0.00664 3.90061 R5 2.90581 -0.00392 0.00223 0.00000 0.00221 2.90802 R6 2.89109 0.00144 0.00551 0.00000 0.00552 2.89661 R7 3.88733 -0.00023 0.00167 0.00000 0.00167 3.88900 R8 3.88074 0.00034 0.00322 0.00000 0.00322 3.88396 R9 3.87263 0.00067 -0.00640 0.00000 -0.00638 3.86624 R10 3.87390 0.00088 -0.00019 0.00000 -0.00019 3.87371 R11 3.88281 -0.00010 -0.00265 0.00000 -0.00265 3.88016 R12 3.88247 0.00045 0.00116 0.00000 0.00116 3.88362 A1 1.97531 0.00057 -0.00480 0.00000 -0.00484 1.97047 A2 1.92084 -0.00139 -0.00492 0.00000 -0.00476 1.91609 A3 1.91906 -0.00038 0.00160 0.00000 0.00144 1.92050 A4 1.90674 0.00096 0.00828 0.00000 0.00754 1.91428 A5 1.91111 -0.00009 -0.00383 0.00000 -0.00302 1.90810 A6 1.82472 0.00032 0.00442 0.00000 0.00439 1.82911 A7 2.00561 -0.00161 -0.00642 0.00000 -0.00633 1.99928 A8 1.96970 0.00009 0.00764 0.00000 0.00771 1.97741 A9 1.93826 0.00049 -0.01033 0.00000 -0.01057 1.92769 A10 1.84637 0.00053 0.00042 0.00000 0.00077 1.84714 A11 1.84671 0.00040 0.00244 0.00000 0.00232 1.84903 A12 1.84549 0.00025 0.00737 0.00000 0.00724 1.85274 A13 1.95508 -0.00047 -0.00499 0.00000 -0.00503 1.95004 A14 1.97616 -0.00114 -0.00579 0.00000 -0.00586 1.97030 A15 1.98731 0.00016 0.00127 0.00000 0.00140 1.98871 A16 1.84381 0.00072 0.00461 0.00000 0.00445 1.84826 A17 1.84456 0.00042 0.00681 0.00000 0.00689 1.85146 A18 1.84503 0.00050 -0.00076 0.00000 -0.00069 1.84434 A19 3.37986 0.00068 0.11768 0.00000 0.11709 3.49695 A20 2.99260 -0.00094 -0.02595 0.00000 -0.02618 2.96641 A21 3.39621 0.00001 -0.03097 0.00000 -0.03067 3.36554 A22 3.28492 0.00003 0.04067 0.00000 0.04025 3.32517 D1 -2.53977 -0.00032 0.07147 0.00000 0.07056 -2.46922 D2 1.71280 0.00023 0.10303 0.00000 0.10237 1.81517 D3 -0.44041 -0.00061 0.09021 0.00000 0.08954 -0.35088 D4 -0.36550 0.00036 0.09964 0.00000 0.09989 -0.26561 D5 -2.39611 0.00091 0.13120 0.00000 0.13170 -2.26441 D6 1.73386 0.00006 0.11838 0.00000 0.11887 1.85273 D7 1.56270 -0.00016 0.08290 0.00000 0.08318 1.64589 D8 -0.46791 0.00039 0.11446 0.00000 0.11499 -0.35292 D9 -2.62112 -0.00045 0.10164 0.00000 0.10216 -2.51896 D10 -0.56403 0.00005 0.10434 0.00000 0.10363 -0.46040 D11 1.57351 0.00006 0.10926 0.00000 0.10867 1.68219 D12 -2.66000 -0.00012 0.09260 0.00000 0.09201 -2.56799 D13 -2.72653 0.00045 0.10105 0.00000 0.10131 -2.62521 D14 -0.58899 0.00046 0.10597 0.00000 0.10635 -0.48263 D15 1.46069 0.00028 0.08932 0.00000 0.08969 1.55038 D16 1.61511 -0.00011 0.10303 0.00000 0.10329 1.71840 D17 -2.53053 -0.00010 0.10795 0.00000 0.10833 -2.42220 D18 -0.48086 -0.00029 0.09129 0.00000 0.09167 -0.38920 Item Value Threshold Converged? Maximum Force 0.004077 0.000450 NO RMS Force 0.001001 0.000300 NO Maximum Displacement 0.453233 0.001800 NO RMS Displacement 0.156432 0.001200 NO Predicted change in Energy=-2.982464D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.801808 0.372595 -0.340168 2 7 0 -0.263348 1.098782 -1.627701 3 7 0 -0.284423 -1.099935 -0.209644 4 17 0 -0.272717 1.446244 1.339729 5 17 0 -2.865919 0.374070 -0.338449 6 15 0 -0.099447 2.199067 -2.690993 7 15 0 0.066251 -2.532306 0.208533 8 17 0 0.185881 4.089206 -1.928623 9 17 0 -1.706131 2.344666 -3.964429 10 17 0 1.528455 1.816997 -3.869881 11 17 0 0.588269 -3.687031 -1.402711 12 17 0 1.658246 -2.619486 1.502347 13 17 0 -1.467747 -3.526160 1.148024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 N 1.573222 0.000000 3 N 1.566228 2.616427 0.000000 4 Cl 2.062696 2.987718 2.980558 0.000000 5 Cl 2.064112 2.993452 2.975466 3.269638 0.000000 6 P 3.058707 1.538857 4.132157 4.104082 4.064289 7 P 3.081080 4.082302 1.532818 4.150104 4.164592 8 Cl 4.160759 3.038913 5.486644 4.228201 5.064027 9 Cl 4.223994 3.015650 5.290079 5.567399 4.286733 10 Cl 4.469373 2.958676 5.019199 5.524647 5.819242 11 Cl 4.420620 4.866198 2.979609 5.883264 5.436599 12 Cl 4.289438 5.226399 3.002318 4.503913 5.728698 13 Cl 4.225930 5.526782 3.021603 5.117583 4.401850 6 7 8 9 10 6 P 0.000000 7 P 5.551630 0.000000 8 Cl 2.057971 6.958891 0.000000 9 Cl 2.055303 6.658814 3.281407 0.000000 10 Cl 2.045928 6.139050 3.276266 3.278707 0.000000 11 Cl 6.064551 2.049879 7.804381 6.943201 6.104523 12 Cl 6.625107 2.053291 7.677627 8.114646 6.968505 13 Cl 7.027697 2.055125 8.378188 7.788491 7.918707 11 12 13 11 Cl 0.000000 12 Cl 3.274731 0.000000 13 Cl 3.280142 3.274055 0.000000 Stoichiometry Cl8N2P3(1+) Framework group C1[X(Cl8N2P3)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.005174 -0.861551 0.004318 2 7 0 -1.275115 0.066429 0.037938 3 7 0 1.337986 -0.056093 -0.010858 4 17 0 -0.030853 -2.138963 1.623662 5 17 0 -0.077707 -2.099977 -1.645408 6 15 0 -2.761096 0.465310 0.009033 7 15 0 2.790432 0.433668 -0.002772 8 17 0 -3.968990 -0.645754 1.250714 9 17 0 -3.602997 0.329412 -1.860995 10 17 0 -2.990265 2.411673 0.596376 11 17 0 2.957744 2.325398 -0.774372 12 17 0 3.592525 0.523354 1.885244 13 17 0 4.073336 -0.742424 -1.095706 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3738284 0.1350309 0.1273042 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 178 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 178 basis functions, 298 primitive gaussians, 183 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 942.3403945801 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3081 NPrTT= 10138 LenC2= 2903 LenP2D= 7237. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 178 RedAO= T NBF= 178 NBsUse= 178 1.00D-06 NBFU= 178 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=145078887. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1253.07402888 A.U. after 13 cycles Convg = 0.4481D-08 -V/T = 2.0652 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3081 NPrTT= 10138 LenC2= 2903 LenP2D= 7237. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000780672 -0.000563953 -0.001588754 2 7 -0.000462651 0.001035711 0.000490734 3 7 0.000264787 -0.000543065 -0.000318312 4 17 0.000000174 0.000510324 0.000480375 5 17 -0.000668041 0.000201399 0.000252020 6 15 -0.000073895 -0.001547527 0.001220271 7 15 0.000008134 0.001254894 0.000435334 8 17 -0.000185862 -0.000067093 -0.000030914 9 17 -0.000052184 0.000300593 -0.000117265 10 17 0.000408603 0.000030319 -0.000581603 11 17 -0.000136496 -0.000232020 -0.000247696 12 17 0.000370385 -0.000081854 0.000240466 13 17 -0.000253626 -0.000297728 -0.000234655 ------------------------------------------------------------------- Cartesian Forces: Max 0.001588754 RMS 0.000584793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001231882 RMS 0.000387904 Search for a local minimum. Step number 22 out of a maximum of 62 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 15 16 18 21 20 22 ITU= 0 -1 1 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00011 0.00091 0.00618 0.01309 0.02150 Eigenvalues --- 0.02665 0.03941 0.06719 0.07364 0.08837 Eigenvalues --- 0.08947 0.09402 0.15091 0.18724 0.19649 Eigenvalues --- 0.21704 0.23965 0.25038 0.25129 0.25828 Eigenvalues --- 0.26958 0.28805 0.29466 0.29931 0.30357 Eigenvalues --- 0.30442 0.30676 0.30740 0.31887 0.38867 Eigenvalues --- 0.50572 0.63065 0.70164 RFO step: Lambda=-1.28208580D-04 EMin= 1.14127817D-04 Quartic linear search produced a step of -0.00220. Iteration 1 RMS(Cart)= 0.14131355 RMS(Int)= 0.00773656 Iteration 2 RMS(Cart)= 0.00882248 RMS(Int)= 0.00031718 Iteration 3 RMS(Cart)= 0.00004009 RMS(Int)= 0.00031647 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00031647 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97296 -0.00104 0.00000 -0.00243 -0.00243 2.97053 R2 2.95974 -0.00002 0.00000 -0.00116 -0.00115 2.95860 R3 3.89793 0.00066 0.00000 0.00144 0.00144 3.89937 R4 3.90061 0.00067 0.00001 -0.00305 -0.00304 3.89757 R5 2.90802 -0.00123 0.00000 -0.00204 -0.00206 2.90596 R6 2.89661 -0.00056 0.00001 -0.00322 -0.00321 2.89340 R7 3.88900 -0.00010 0.00000 -0.00278 -0.00278 3.88622 R8 3.88396 0.00013 0.00000 0.00029 0.00030 3.88426 R9 3.86624 0.00065 -0.00001 0.00276 0.00276 3.86900 R10 3.87371 0.00029 0.00000 -0.00049 -0.00049 3.87322 R11 3.88016 0.00044 0.00000 0.00282 0.00281 3.88297 R12 3.88362 0.00023 0.00000 -0.00155 -0.00155 3.88207 A1 1.97047 -0.00019 -0.00001 0.00234 0.00215 1.97262 A2 1.91609 -0.00019 -0.00001 0.00042 0.00056 1.91665 A3 1.92050 0.00005 0.00000 -0.00087 -0.00123 1.91927 A4 1.91428 0.00039 0.00001 -0.00033 -0.00084 1.91343 A5 1.90810 0.00024 -0.00001 0.00115 0.00177 1.90986 A6 1.82911 -0.00030 0.00001 -0.00311 -0.00277 1.82634 A7 1.99928 -0.00033 -0.00001 -0.00117 -0.00122 1.99806 A8 1.97741 0.00041 0.00001 0.00246 0.00259 1.98000 A9 1.92769 0.00075 -0.00001 0.00295 0.00282 1.93050 A10 1.84714 -0.00042 0.00000 -0.00324 -0.00307 1.84407 A11 1.84903 -0.00002 0.00000 -0.00089 -0.00108 1.84795 A12 1.85274 -0.00047 0.00001 -0.00046 -0.00039 1.85235 A13 1.95004 -0.00021 -0.00001 -0.00042 -0.00043 1.94962 A14 1.97030 0.00031 -0.00001 0.00799 0.00791 1.97821 A15 1.98871 0.00016 0.00000 -0.00362 -0.00354 1.98517 A16 1.84826 -0.00002 0.00001 -0.00201 -0.00208 1.84619 A17 1.85146 -0.00038 0.00001 -0.00483 -0.00474 1.84672 A18 1.84434 0.00011 0.00000 0.00240 0.00235 1.84669 A19 3.49695 -0.00068 0.00015 -0.01428 -0.01447 3.48249 A20 2.96641 -0.00012 -0.00003 0.03856 0.03828 3.00469 A21 3.36554 -0.00016 -0.00004 -0.10414 -0.10388 3.26167 A22 3.32517 0.00022 0.00005 0.03039 0.03007 3.35524 D1 -2.46922 -0.00002 0.00010 0.08151 0.08086 -2.38836 D2 1.81517 0.00029 0.00014 0.07855 0.07806 1.89323 D3 -0.35088 0.00008 0.00012 0.09148 0.09110 -0.25978 D4 -0.26561 -0.00001 0.00013 0.07809 0.07845 -0.18716 D5 -2.26441 0.00029 0.00017 0.07513 0.07565 -2.18876 D6 1.85273 0.00008 0.00015 0.08806 0.08870 1.94143 D7 1.64589 -0.00028 0.00011 0.07981 0.08015 1.72604 D8 -0.35292 0.00003 0.00015 0.07685 0.07735 -0.27557 D9 -2.51896 -0.00018 0.00013 0.08978 0.09039 -2.42857 D10 -0.46040 -0.00024 0.00014 0.14858 0.14809 -0.31231 D11 1.68219 -0.00009 0.00014 0.13525 0.13481 1.81700 D12 -2.56799 0.00027 0.00012 0.14336 0.14296 -2.42503 D13 -2.62521 -0.00020 0.00013 0.15141 0.15168 -2.47353 D14 -0.48263 -0.00005 0.00014 0.13808 0.13841 -0.34423 D15 1.55038 0.00032 0.00012 0.14619 0.14656 1.69693 D16 1.71840 -0.00008 0.00013 0.14973 0.15023 1.86863 D17 -2.42220 0.00006 0.00014 0.13640 0.13696 -2.28525 D18 -0.38920 0.00043 0.00012 0.14450 0.14511 -0.24409 Item Value Threshold Converged? Maximum Force 0.001232 0.000450 NO RMS Force 0.000388 0.000300 NO Maximum Displacement 0.456319 0.001800 NO RMS Displacement 0.142474 0.001200 NO Predicted change in Energy=-8.032101D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.808467 0.384128 -0.318290 2 7 0 -0.290722 1.105702 -1.615308 3 7 0 -0.295765 -1.089720 -0.191488 4 17 0 -0.247870 1.459219 1.351369 5 17 0 -2.870557 0.398836 -0.279710 6 15 0 -0.117982 2.179690 -2.702251 7 15 0 0.080767 -2.518850 0.208689 8 17 0 0.354232 4.048725 -1.986072 9 17 0 -1.790279 2.438872 -3.868942 10 17 0 1.396175 1.671593 -3.983250 11 17 0 0.829742 -3.577971 -1.378209 12 17 0 1.525301 -2.602010 1.667635 13 17 0 -1.499011 -3.621505 0.921860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 N 1.571936 0.000000 3 N 1.565622 2.616709 0.000000 4 Cl 2.063456 2.987973 2.979898 0.000000 5 Cl 2.062504 2.989820 2.975422 3.265473 0.000000 6 P 3.063344 1.537769 4.126085 4.119197 4.076372 7 P 3.081514 4.074598 1.531121 4.151958 4.178724 8 Cl 4.190780 3.035592 5.481482 4.266917 5.160680 9 Cl 4.218182 3.017429 5.311139 5.530858 4.267474 10 Cl 4.466536 2.961925 4.986478 5.586246 5.791469 11 Cl 4.416491 4.821665 2.977661 5.829677 5.542013 12 Cl 4.278714 5.274731 3.009924 4.442718 5.667521 13 Cl 4.249697 5.499424 3.016170 5.250104 4.414527 6 7 8 9 10 6 P 0.000000 7 P 5.530764 0.000000 8 Cl 2.056500 6.929993 0.000000 9 Cl 2.055462 6.686321 3.276547 0.000000 10 Cl 2.047387 6.071446 3.274923 3.279523 0.000000 11 Cl 5.983471 2.049621 7.665644 7.019306 5.887699 12 Cl 6.682884 2.054779 7.678102 8.188849 7.086103 13 Cl 6.978200 2.054303 8.409697 7.730769 7.775544 11 12 13 11 Cl 0.000000 12 Cl 3.273144 0.000000 13 Cl 3.273424 3.277501 0.000000 Stoichiometry Cl8N2P3(1+) Framework group C1[X(Cl8N2P3)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.003833 -0.888213 0.003936 2 7 0 -1.275318 0.035578 0.034310 3 7 0 1.338189 -0.082229 -0.019281 4 17 0 -0.022251 -2.157341 1.630842 5 17 0 -0.081168 -2.139189 -1.634049 6 15 0 -2.751084 0.467027 0.007899 7 15 0 2.779568 0.434036 -0.004190 8 17 0 -3.947830 -0.505841 1.368236 9 17 0 -3.651066 0.191646 -1.819427 10 17 0 -2.926416 2.462001 0.433491 11 17 0 2.881676 2.412390 -0.530151 12 17 0 3.673243 0.299652 1.841184 13 17 0 4.026173 -0.555445 -1.303059 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3711985 0.1357291 0.1275875 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 178 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 178 basis functions, 298 primitive gaussians, 183 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 942.5351871948 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3081 NPrTT= 10138 LenC2= 2902 LenP2D= 7241. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 178 RedAO= T NBF= 178 NBsUse= 178 1.00D-06 NBFU= 178 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=145078880. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1253.07411761 A.U. after 12 cycles Convg = 0.6612D-08 -V/T = 2.0652 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3081 NPrTT= 10138 LenC2= 2902 LenP2D= 7241. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000552696 0.000239801 -0.000693931 2 7 -0.000108188 0.001120787 0.000043241 3 7 0.000264030 0.000323374 -0.000307347 4 17 0.000154690 0.000319349 0.000139011 5 17 -0.000813640 -0.000035543 0.000089227 6 15 -0.000160932 -0.001257807 0.000825124 7 15 0.000135359 -0.000545114 0.000576165 8 17 -0.000001137 0.000044619 0.000282446 9 17 -0.000074633 0.000071115 -0.000227635 10 17 0.000160152 -0.000061638 -0.000369041 11 17 0.000243991 -0.000282194 -0.000586243 12 17 -0.000120372 0.000204520 0.000080859 13 17 -0.000232018 -0.000141268 0.000148124 ------------------------------------------------------------------- Cartesian Forces: Max 0.001257807 RMS 0.000426284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001211520 RMS 0.000350973 Search for a local minimum. Step number 23 out of a maximum of 62 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 18 20 22 23 DE= -8.87D-05 DEPred=-8.03D-05 R= 1.10D+00 SS= 1.41D+00 RLast= 5.11D-01 DXNew= 9.2557D-01 1.5338D+00 Trust test= 1.10D+00 RLast= 5.11D-01 DXMaxT set to 9.26D-01 ITU= 1 0 -1 1 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00010 0.00083 0.00631 0.01413 0.01511 Eigenvalues --- 0.02655 0.03960 0.06883 0.07339 0.08810 Eigenvalues --- 0.09010 0.09253 0.15005 0.18368 0.20308 Eigenvalues --- 0.21919 0.23861 0.25044 0.25231 0.25685 Eigenvalues --- 0.27661 0.28941 0.29397 0.29952 0.30352 Eigenvalues --- 0.30463 0.30727 0.31194 0.31869 0.41168 Eigenvalues --- 0.50665 0.64502 0.73685 Eigenvalue 1 is 9.96D-05 Eigenvector: D13 D16 D10 D15 D14 1 0.28483 0.27766 0.26878 0.25893 0.25503 D18 D17 D12 D11 D3 1 0.25176 0.24786 0.24288 0.23898 0.22433 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 RFO step: Lambda=-1.41791738D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.99613 -0.99613 Iteration 1 RMS(Cart)= 0.23046886 RMS(Int)= 0.04176143 Iteration 2 RMS(Cart)= 0.07263987 RMS(Int)= 0.00233741 Iteration 3 RMS(Cart)= 0.00255156 RMS(Int)= 0.00106343 Iteration 4 RMS(Cart)= 0.00000387 RMS(Int)= 0.00106343 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00106343 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.97053 -0.00056 -0.00242 0.00209 -0.00033 2.97020 R2 2.95860 0.00050 -0.00114 0.00046 -0.00065 2.95795 R3 3.89937 0.00032 0.00143 0.00007 0.00150 3.90086 R4 3.89757 0.00081 -0.00303 0.00001 -0.00302 3.89455 R5 2.90596 -0.00121 -0.00205 -0.00043 -0.00247 2.90349 R6 2.89340 0.00078 -0.00319 0.00226 -0.00094 2.89246 R7 3.88622 0.00014 -0.00277 0.00013 -0.00264 3.88358 R8 3.88426 0.00019 0.00030 -0.00076 -0.00046 3.88380 R9 3.86900 0.00037 0.00275 -0.00011 0.00262 3.87162 R10 3.87322 0.00069 -0.00048 0.00042 -0.00007 3.87316 R11 3.88297 -0.00004 0.00280 -0.00116 0.00164 3.88462 R12 3.88207 0.00031 -0.00155 0.00029 -0.00128 3.88079 A1 1.97262 -0.00001 0.00214 -0.00178 -0.00051 1.97211 A2 1.91665 -0.00036 0.00056 -0.00121 -0.00099 1.91565 A3 1.91927 0.00014 -0.00123 0.00217 0.00033 1.91960 A4 1.91343 0.00031 -0.00084 -0.00199 -0.00511 1.90832 A5 1.90986 -0.00007 0.00176 0.00271 0.00705 1.91691 A6 1.82634 -0.00001 -0.00276 0.00026 -0.00080 1.82554 A7 1.99806 -0.00076 -0.00122 -0.00330 -0.00478 1.99328 A8 1.98000 0.00036 0.00258 0.00233 0.00540 1.98539 A9 1.93050 0.00040 0.00280 -0.00171 0.00077 1.93127 A10 1.84407 0.00008 -0.00306 0.00311 0.00077 1.84484 A11 1.84795 0.00031 -0.00107 0.00002 -0.00195 1.84600 A12 1.85235 -0.00039 -0.00038 -0.00026 -0.00042 1.85193 A13 1.94962 -0.00010 -0.00042 0.00015 -0.00023 1.94939 A14 1.97821 -0.00050 0.00787 -0.00198 0.00569 1.98390 A15 1.98517 0.00006 -0.00353 -0.00167 -0.00497 1.98020 A16 1.84619 0.00035 -0.00207 0.00119 -0.00105 1.84514 A17 1.84672 0.00012 -0.00472 0.00464 0.00015 1.84687 A18 1.84669 0.00015 0.00234 -0.00181 0.00034 1.84703 A19 3.48249 -0.00047 -0.01441 -0.01691 -0.03172 3.45077 A20 3.00469 -0.00029 0.03813 0.01361 0.05081 3.05549 A21 3.26167 0.00002 -0.10348 -0.06062 -0.16289 3.09878 A22 3.35524 0.00010 0.02995 0.03915 0.06818 3.42343 D1 -2.38836 0.00007 0.08055 0.10898 0.18687 -2.20149 D2 1.89323 0.00009 0.07776 0.09999 0.17564 2.06887 D3 -0.25978 0.00003 0.09075 0.11027 0.19935 -0.06043 D4 -0.18716 0.00002 0.07815 0.09433 0.17325 -0.01390 D5 -2.18876 0.00003 0.07536 0.08534 0.16202 -2.02673 D6 1.94143 -0.00002 0.08835 0.09562 0.18573 2.12716 D7 1.72604 0.00003 0.07984 0.09930 0.17974 1.90578 D8 -0.27557 0.00004 0.07705 0.09031 0.16852 -0.10705 D9 -2.42857 -0.00001 0.09004 0.10059 0.19222 -2.23634 D10 -0.31231 -0.00004 0.14752 0.14346 0.28928 -0.02303 D11 1.81700 0.00003 0.13429 0.13507 0.26775 2.08475 D12 -2.42503 -0.00014 0.14241 0.12606 0.26708 -2.15795 D13 -2.47353 0.00011 0.15110 0.14863 0.29989 -2.17364 D14 -0.34423 0.00018 0.13787 0.14024 0.27836 -0.06586 D15 1.69693 0.00002 0.14599 0.13123 0.27769 1.97463 D16 1.86863 0.00008 0.14965 0.15013 0.30103 2.16966 D17 -2.28525 0.00015 0.13643 0.14173 0.27950 -2.00575 D18 -0.24409 -0.00002 0.14454 0.13272 0.27883 0.03474 Item Value Threshold Converged? Maximum Force 0.001212 0.000450 NO RMS Force 0.000351 0.000300 NO Maximum Displacement 0.865762 0.001800 NO RMS Displacement 0.283923 0.001200 NO Predicted change in Energy=-7.660576D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.814128 0.393136 -0.298447 2 7 0 -0.336848 1.115258 -1.610385 3 7 0 -0.296063 -1.079803 -0.188185 4 17 0 -0.190267 1.462643 1.353241 5 17 0 -2.871893 0.420618 -0.188072 6 15 0 -0.161896 2.156308 -2.726771 7 15 0 0.110604 -2.499462 0.214305 8 17 0 0.684961 3.923022 -2.106289 9 17 0 -1.919690 2.677958 -3.655188 10 17 0 1.067133 1.436851 -4.199640 11 17 0 1.287884 -3.383297 -1.211756 12 17 0 1.192280 -2.584355 1.960291 13 17 0 -1.486513 -3.762171 0.482931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 N 1.571763 0.000000 3 N 1.565279 2.615838 0.000000 4 Cl 2.064248 2.987514 2.975100 0.000000 5 Cl 2.060906 2.988638 2.980967 3.263829 0.000000 6 P 3.070983 1.536460 4.115196 4.138655 4.098988 7 P 3.079800 4.073807 1.530623 4.133518 4.193336 8 Cl 4.239770 3.028787 5.446998 4.334493 5.347673 9 Cl 4.208371 3.021364 5.364424 5.436198 4.245371 10 Cl 4.455086 2.962908 4.927842 5.693523 5.713260 11 Cl 4.417470 4.799547 2.977024 5.678669 5.729001 12 Cl 4.241818 5.364242 3.015757 4.319507 5.492070 13 Cl 4.281265 5.430747 3.010426 5.453107 4.457044 6 7 8 9 10 6 P 0.000000 7 P 5.513654 0.000000 8 Cl 2.055101 6.852981 0.000000 9 Cl 2.055217 6.775009 3.276198 0.000000 10 Cl 2.048774 5.991029 3.272495 3.279921 0.000000 11 Cl 5.923205 2.049586 7.385527 7.279952 5.675387 12 Cl 6.802663 2.055650 7.690279 8.301198 7.357344 13 Cl 6.861865 2.053625 8.395329 7.667263 7.448316 11 12 13 11 Cl 0.000000 12 Cl 3.272511 0.000000 13 Cl 3.273040 3.278075 0.000000 Stoichiometry Cl8N2P3(1+) Framework group C1[X(Cl8N2P3)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.001128 -0.911370 0.002776 2 7 0 1.283352 -0.002691 -0.022571 3 7 0 -1.330318 -0.089178 0.039538 4 17 0 -0.007263 -2.152611 -1.646578 5 17 0 0.076959 -2.191729 1.615930 6 15 0 2.747447 0.462903 -0.003676 7 15 0 -2.766138 0.440415 0.011974 8 17 0 3.864668 -0.204992 -1.594014 9 17 0 3.777174 -0.111459 1.679680 10 17 0 2.856327 2.507816 -0.066551 11 17 0 -2.818271 2.489289 0.026225 12 17 0 -3.825028 -0.132031 -1.654386 13 17 0 -3.889730 -0.159349 1.622936 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3688445 0.1363883 0.1278698 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 178 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 178 basis functions, 298 primitive gaussians, 183 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 942.6975897604 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3081 NPrTT= 10138 LenC2= 2906 LenP2D= 7249. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 178 RedAO= T NBF= 178 NBsUse= 178 1.00D-06 NBFU= 178 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=145078581. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1253.07416435 A.U. after 16 cycles Convg = 0.5545D-08 -V/T = 2.0652 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3081 NPrTT= 10138 LenC2= 2906 LenP2D= 7249. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.001663388 0.001798231 -0.000775534 2 7 -0.000706689 0.000738489 0.000505726 3 7 -0.000324513 0.000117290 -0.000529132 4 17 -0.000007023 0.000418259 0.000003446 5 17 -0.000713698 -0.000334076 -0.000140284 6 15 0.000072932 -0.001466328 0.000809148 7 15 0.000195807 -0.001246385 0.000899429 8 17 -0.000019345 0.000043750 0.000415735 9 17 -0.000259898 0.000154661 -0.000288849 10 17 0.000078715 0.000002409 -0.000417961 11 17 0.000342583 -0.000244990 -0.000614854 12 17 -0.000098812 0.000077532 0.000077171 13 17 -0.000223447 -0.000058843 0.000055959 ------------------------------------------------------------------- Cartesian Forces: Max 0.001798231 RMS 0.000630277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001538183 RMS 0.000523306 Search for a local minimum. Step number 24 out of a maximum of 62 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 23 24 DE= -4.67D-05 DEPred=-7.66D-05 R= 6.10D-01 SS= 1.41D+00 RLast= 1.02D+00 DXNew= 1.5566D+00 3.0692D+00 Trust test= 6.10D-01 RLast= 1.02D+00 DXMaxT set to 1.56D+00 ITU= 1 1 0 -1 1 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00015 0.00074 0.00623 0.01220 0.01420 Eigenvalues --- 0.03058 0.03967 0.06882 0.07377 0.08735 Eigenvalues --- 0.09001 0.09219 0.14880 0.17702 0.20257 Eigenvalues --- 0.21974 0.23748 0.24996 0.25209 0.25733 Eigenvalues --- 0.27663 0.28929 0.29358 0.29967 0.30348 Eigenvalues --- 0.30445 0.30724 0.31187 0.31799 0.40734 Eigenvalues --- 0.50669 0.64767 0.71827 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 RFO step: Lambda=-2.84656113D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.58002 0.96757 -0.54759 Iteration 1 RMS(Cart)= 0.04359261 RMS(Int)= 0.00073035 Iteration 2 RMS(Cart)= 0.00117403 RMS(Int)= 0.00027204 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00027204 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.97020 -0.00136 -0.00119 -0.00453 -0.00572 2.96448 R2 2.95795 0.00123 -0.00036 0.00430 0.00395 2.96190 R3 3.90086 0.00022 0.00016 0.00443 0.00458 3.90545 R4 3.89455 0.00070 -0.00040 0.00470 0.00430 3.89885 R5 2.90349 -0.00124 -0.00009 -0.00330 -0.00339 2.90010 R6 2.89246 0.00154 -0.00136 0.00493 0.00357 2.89603 R7 3.88358 0.00016 -0.00041 -0.00005 -0.00047 3.88311 R8 3.88380 0.00039 0.00036 -0.00013 0.00023 3.88403 R9 3.87162 0.00034 0.00041 0.00288 0.00329 3.87491 R10 3.87316 0.00073 -0.00024 0.00160 0.00136 3.87451 R11 3.88462 0.00001 0.00085 -0.00089 -0.00004 3.88458 R12 3.88079 0.00022 -0.00031 0.00318 0.00286 3.88365 A1 1.97211 0.00054 0.00139 -0.00100 0.00012 1.97223 A2 1.91565 -0.00070 0.00072 -0.00235 -0.00164 1.91402 A3 1.91960 0.00006 -0.00081 -0.00089 -0.00207 1.91753 A4 1.90832 0.00059 0.00169 0.00751 0.00880 1.91713 A5 1.91691 -0.00072 -0.00199 0.00076 -0.00072 1.91619 A6 1.82554 0.00020 -0.00118 -0.00420 -0.00483 1.82072 A7 1.99328 -0.00115 0.00134 -0.00747 -0.00624 1.98704 A8 1.98539 0.00031 -0.00085 0.00164 0.00096 1.98635 A9 1.93127 0.00077 0.00122 0.00679 0.00788 1.93915 A10 1.84484 0.00020 -0.00201 -0.00172 -0.00346 1.84138 A11 1.84600 0.00043 0.00023 -0.00035 -0.00047 1.84553 A12 1.85193 -0.00054 -0.00004 0.00122 0.00127 1.85320 A13 1.94939 -0.00023 -0.00014 -0.00232 -0.00245 1.94693 A14 1.98390 -0.00016 0.00194 -0.00322 -0.00142 1.98248 A15 1.98020 -0.00013 0.00015 0.00248 0.00277 1.98297 A16 1.84514 0.00023 -0.00070 0.00258 0.00170 1.84683 A17 1.84687 0.00022 -0.00266 0.00049 -0.00198 1.84489 A18 1.84703 0.00013 0.00114 0.00035 0.00145 1.84848 A19 3.45077 -0.00005 0.00540 -0.03480 -0.02953 3.42124 A20 3.05549 -0.00054 -0.00038 -0.03916 -0.03972 3.01578 A21 3.09878 0.00034 0.01153 -0.03229 -0.02046 3.07831 A22 3.42343 -0.00004 -0.01217 0.01034 -0.00206 3.42137 D1 -2.20149 -0.00040 -0.03420 -0.00124 -0.03610 -2.23759 D2 2.06887 -0.00017 -0.03102 -0.00580 -0.03727 2.03159 D3 -0.06043 -0.00032 -0.03384 -0.00303 -0.03720 -0.09763 D4 -0.01390 0.00009 -0.02980 0.00625 -0.02345 -0.03735 D5 -2.02673 0.00032 -0.02662 0.00169 -0.02462 -2.05135 D6 2.12716 0.00016 -0.02944 0.00446 -0.02455 2.10261 D7 1.90578 0.00007 -0.03160 0.00758 -0.02395 1.88183 D8 -0.10705 0.00030 -0.02842 0.00302 -0.02512 -0.13217 D9 -2.23634 0.00015 -0.03123 0.00579 -0.02504 -2.26139 D10 -0.02303 0.00002 -0.04040 0.05100 0.01009 -0.01294 D11 2.08475 0.00023 -0.03863 0.06375 0.02473 2.10948 D12 -2.15795 0.00012 -0.03388 0.05385 0.01963 -2.13832 D13 -2.17364 -0.00009 -0.04289 0.03338 -0.00958 -2.18322 D14 -0.06586 0.00012 -0.04112 0.04613 0.00507 -0.06079 D15 1.97463 0.00001 -0.03637 0.03624 -0.00003 1.97460 D16 2.16966 -0.00021 -0.04416 0.04206 -0.00178 2.16788 D17 -2.00575 0.00000 -0.04239 0.05481 0.01286 -1.99288 D18 0.03474 -0.00011 -0.03764 0.04491 0.00777 0.04251 Item Value Threshold Converged? Maximum Force 0.001538 0.000450 NO RMS Force 0.000523 0.000300 NO Maximum Displacement 0.123380 0.001800 NO RMS Displacement 0.043645 0.001200 NO Predicted change in Energy=-4.903439D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.786503 0.405093 -0.280808 2 7 0 -0.327848 1.143077 -1.586928 3 7 0 -0.253322 -1.065952 -0.189184 4 17 0 -0.173615 1.477888 1.375880 5 17 0 -2.846074 0.410463 -0.158910 6 15 0 -0.167528 2.154933 -2.729578 7 15 0 0.108516 -2.501692 0.206185 8 17 0 0.621141 3.957906 -2.138207 9 17 0 -1.928412 2.612669 -3.685708 10 17 0 1.099050 1.441180 -4.175587 11 17 0 1.272687 -3.404821 -1.219584 12 17 0 1.172172 -2.628492 1.960658 13 17 0 -1.524701 -3.725544 0.447806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 N 1.568737 0.000000 3 N 1.567370 2.615158 0.000000 4 Cl 2.066673 2.985652 2.987792 0.000000 5 Cl 2.063182 2.986205 2.983803 3.261443 0.000000 6 P 3.072710 1.534667 4.103056 4.160914 4.101965 7 P 3.080198 4.085340 1.532512 4.157505 4.164558 8 Cl 4.248985 3.021217 5.459169 4.373892 5.340743 9 Cl 4.215529 3.020990 5.344517 5.476012 4.257947 10 Cl 4.449504 2.970868 4.899595 5.695595 5.723641 11 Cl 4.431366 4.835290 2.976699 5.715686 5.713633 12 Cl 4.250083 5.390747 3.015855 4.360672 5.465721 13 Cl 4.258870 5.410736 3.015889 5.455498 4.384140 6 7 8 9 10 6 P 0.000000 7 P 5.511720 0.000000 8 Cl 2.054854 6.890962 0.000000 9 Cl 2.055339 6.741853 3.271794 0.000000 10 Cl 2.050513 5.977234 3.273106 3.282970 0.000000 11 Cl 5.938448 2.050305 7.448364 7.248378 5.679070 12 Cl 6.831856 2.055630 7.777208 8.304506 7.363496 13 Cl 6.820389 2.055138 8.386149 7.577721 7.413155 11 12 13 11 Cl 0.000000 12 Cl 3.275168 0.000000 13 Cl 3.272373 3.281061 0.000000 Stoichiometry Cl8N2P3(1+) Framework group C1[X(Cl8N2P3)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.001390 -0.913476 -0.009063 2 7 0 1.295035 -0.027142 -0.051823 3 7 0 -1.319321 -0.069478 -0.002781 4 17 0 -0.004433 -2.213425 -1.615685 5 17 0 0.050450 -2.146237 1.644604 6 15 0 2.749199 0.461690 -0.011169 7 15 0 -2.762491 0.446130 -0.001768 8 17 0 3.917475 -0.278911 -1.530730 9 17 0 3.737708 -0.018406 1.725719 10 17 0 2.846899 2.503012 -0.178698 11 17 0 -2.830225 2.495117 -0.030253 12 17 0 -3.858421 -0.173299 -1.626840 13 17 0 -3.838949 -0.123077 1.653779 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3679469 0.1364265 0.1277737 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 178 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 178 basis functions, 298 primitive gaussians, 183 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 942.3694423027 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3081 NPrTT= 10138 LenC2= 2906 LenP2D= 7246. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 178 RedAO= T NBF= 178 NBsUse= 178 1.00D-06 NBFU= 178 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=145078581. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1253.07419174 A.U. after 12 cycles Convg = 0.5595D-08 -V/T = 2.0652 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3081 NPrTT= 10138 LenC2= 2906 LenP2D= 7246. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000568211 0.000467687 0.000909571 2 7 -0.000170526 0.000559031 -0.000758203 3 7 -0.000156612 0.000329933 0.000084533 4 17 0.000147311 -0.000647622 -0.000854008 5 17 -0.000520148 -0.000398960 -0.000157207 6 15 0.000455952 0.000048623 0.000548634 7 15 -0.000018269 -0.000198916 0.000492395 8 17 0.000215962 0.000095963 0.000291462 9 17 -0.000200240 -0.000291556 -0.000343676 10 17 -0.000338215 -0.000062302 0.000001271 11 17 0.000245344 0.000018180 -0.000297388 12 17 -0.000178880 -0.000036220 -0.000077258 13 17 -0.000049891 0.000116159 0.000159872 ------------------------------------------------------------------- Cartesian Forces: Max 0.000909571 RMS 0.000378135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000976664 RMS 0.000346626 Search for a local minimum. Step number 25 out of a maximum of 62 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 24 25 DE= -2.74D-05 DEPred=-4.90D-05 R= 5.59D-01 SS= 1.41D+00 RLast= 1.11D-01 DXNew= 2.6179D+00 3.3362D-01 Trust test= 5.59D-01 RLast= 1.11D-01 DXMaxT set to 1.56D+00 ITU= 1 1 1 0 -1 1 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 Eigenvalues --- 0.00015 0.00104 0.00566 0.01358 0.01382 Eigenvalues --- 0.03128 0.03934 0.07191 0.07952 0.08871 Eigenvalues --- 0.09011 0.09789 0.14694 0.17588 0.19827 Eigenvalues --- 0.21951 0.24048 0.24179 0.25390 0.25726 Eigenvalues --- 0.27633 0.29106 0.29599 0.29995 0.30385 Eigenvalues --- 0.30476 0.30908 0.31429 0.31783 0.42074 Eigenvalues --- 0.50695 0.65033 0.69644 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 RFO step: Lambda=-1.41678272D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.77718 0.16395 -0.33226 0.39113 Iteration 1 RMS(Cart)= 0.04837083 RMS(Int)= 0.00094835 Iteration 2 RMS(Cart)= 0.00149535 RMS(Int)= 0.00046130 Iteration 3 RMS(Cart)= 0.00000129 RMS(Int)= 0.00046130 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046130 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.96448 0.00037 0.00224 0.00027 0.00251 2.96699 R2 2.96190 -0.00025 -0.00039 -0.00015 -0.00055 2.96135 R3 3.90545 -0.00098 -0.00167 0.00082 -0.00085 3.90459 R4 3.89885 0.00051 0.00041 0.00352 0.00393 3.90278 R5 2.90010 -0.00049 0.00170 0.00015 0.00186 2.90196 R6 2.89603 0.00016 0.00051 0.00033 0.00084 2.89687 R7 3.88311 0.00025 0.00135 0.00126 0.00261 3.88572 R8 3.88403 0.00027 -0.00014 0.00130 0.00116 3.88519 R9 3.87491 -0.00019 -0.00197 0.00062 -0.00134 3.87356 R10 3.87451 0.00034 -0.00011 0.00163 0.00152 3.87603 R11 3.88458 -0.00016 -0.00119 0.00080 -0.00039 3.88419 R12 3.88365 -0.00001 0.00005 0.00078 0.00083 3.88448 A1 1.97223 0.00089 -0.00084 0.00059 0.00001 1.97224 A2 1.91402 -0.00031 0.00020 0.00055 0.00097 1.91498 A3 1.91753 0.00003 0.00092 -0.00022 0.00069 1.91822 A4 1.91713 -0.00051 -0.00133 0.00061 0.00052 1.91765 A5 1.91619 -0.00069 -0.00095 -0.00241 -0.00451 1.91168 A6 1.82072 0.00055 0.00221 0.00091 0.00250 1.82322 A7 1.98704 -0.00042 0.00215 -0.00117 0.00113 1.98817 A8 1.98635 -0.00006 -0.00154 0.00074 -0.00103 1.98533 A9 1.93915 -0.00003 -0.00290 0.00142 -0.00137 1.93778 A10 1.84138 0.00057 0.00193 0.00093 0.00267 1.84405 A11 1.84553 0.00039 0.00064 0.00113 0.00214 1.84767 A12 1.85320 -0.00040 -0.00011 -0.00318 -0.00349 1.84971 A13 1.94693 -0.00038 0.00073 -0.00234 -0.00162 1.94532 A14 1.98248 0.00015 -0.00311 0.00318 0.00014 1.98261 A15 1.98297 -0.00019 0.00106 -0.00051 0.00048 1.98345 A16 1.84683 0.00011 0.00050 0.00027 0.00083 1.84766 A17 1.84489 0.00041 0.00228 -0.00119 0.00104 1.84593 A18 1.84848 -0.00005 -0.00126 0.00048 -0.00073 1.84774 A19 3.42124 0.00032 0.01411 0.00236 0.01672 3.43795 A20 3.01578 -0.00033 -0.00911 -0.01094 -0.01963 2.99614 A21 3.07831 0.00037 0.05478 0.03577 0.09000 3.16832 A22 3.42137 0.00015 -0.01532 0.00764 -0.00733 3.41404 D1 -2.23759 0.00015 -0.03458 0.06099 0.02756 -2.21003 D2 2.03159 -0.00019 -0.03257 0.06044 0.02888 2.06047 D3 -0.09763 0.00027 -0.03908 0.05702 0.01867 -0.07895 D4 -0.03735 -0.00016 -0.03566 0.05221 0.01610 -0.02125 D5 -2.05135 -0.00050 -0.03364 0.05166 0.01742 -2.03393 D6 2.10261 -0.00005 -0.04016 0.04824 0.00722 2.10983 D7 1.88183 0.00030 -0.03660 0.05249 0.01565 1.89748 D8 -0.13217 -0.00004 -0.03458 0.05194 0.01697 -0.11520 D9 -2.26139 0.00042 -0.04109 0.04852 0.00676 -2.25463 D10 -0.01294 -0.00007 -0.07720 0.03634 -0.04021 -0.05315 D11 2.10948 0.00003 -0.07400 0.04133 -0.03205 2.07743 D12 -2.13832 -0.00016 -0.07602 0.04006 -0.03541 -2.17372 D13 -2.18322 0.00005 -0.07485 0.02870 -0.04631 -2.22952 D14 -0.06079 0.00015 -0.07165 0.03369 -0.03815 -0.09894 D15 1.97460 -0.00004 -0.07366 0.03242 -0.04151 1.93309 D16 2.16788 0.00002 -0.07609 0.03119 -0.04531 2.12257 D17 -1.99288 0.00012 -0.07289 0.03619 -0.03715 -2.03003 D18 0.04251 -0.00007 -0.07490 0.03492 -0.04051 0.00200 Item Value Threshold Converged? Maximum Force 0.000977 0.000450 NO RMS Force 0.000347 0.000300 NO Maximum Displacement 0.173068 0.001800 NO RMS Displacement 0.048639 0.001200 NO Predicted change in Energy=-2.726001D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.796722 0.390344 -0.303745 2 7 0 -0.345573 1.121328 -1.617987 3 7 0 -0.246569 -1.073127 -0.197357 4 17 0 -0.200659 1.486272 1.343351 5 17 0 -2.858476 0.363146 -0.186581 6 15 0 -0.163103 2.165812 -2.728837 7 15 0 0.112876 -2.504363 0.217759 8 17 0 0.628723 3.947550 -2.075754 9 17 0 -1.908190 2.656566 -3.698770 10 17 0 1.115132 1.482364 -4.178218 11 17 0 1.221392 -3.448613 -1.226758 12 17 0 1.230925 -2.605394 1.939541 13 17 0 -1.524193 -3.705177 0.539389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 N 1.570065 0.000000 3 N 1.567079 2.616033 0.000000 4 Cl 2.066223 2.987258 2.987711 0.000000 5 Cl 2.065260 2.989723 2.980781 3.265899 0.000000 6 P 3.071617 1.535653 4.111702 4.128669 4.120402 7 P 3.078744 4.089716 1.532957 4.158176 4.149100 8 Cl 4.222039 3.024290 5.431547 4.293721 5.345791 9 Cl 4.230522 3.021321 5.378800 5.450526 4.300964 10 Cl 4.456369 2.969644 4.922603 5.676182 5.742419 11 Cl 4.434223 4.846938 2.976157 5.742890 5.679507 12 Cl 4.256540 5.387933 3.016150 4.375684 5.482320 13 Cl 4.244218 5.416509 3.017085 5.417494 4.342648 6 7 8 9 10 6 P 0.000000 7 P 5.528936 0.000000 8 Cl 2.056233 6.866839 0.000000 9 Cl 2.055952 6.786685 3.276698 0.000000 10 Cl 2.049802 6.018565 3.276292 3.278581 0.000000 11 Cl 5.974516 2.051109 7.468285 7.292348 5.747777 12 Cl 6.819199 2.055425 7.708847 8.326633 7.358678 13 Cl 6.855828 2.055577 8.368885 7.653837 7.492158 11 12 13 11 Cl 0.000000 12 Cl 3.276668 0.000000 13 Cl 3.274651 3.280339 0.000000 Stoichiometry Cl8N2P3(1+) Framework group C1[X(Cl8N2P3)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.001022 -0.894780 -0.002635 2 7 0 1.293958 -0.004086 -0.012018 3 7 0 -1.321581 -0.054271 -0.003720 4 17 0 0.022691 -2.172342 -1.626409 5 17 0 0.021847 -2.147220 1.639393 6 15 0 2.757870 0.459702 -0.002510 7 15 0 -2.771045 0.444737 -0.002721 8 17 0 3.877358 -0.282071 -1.559627 9 17 0 3.777748 -0.052738 1.707517 10 17 0 2.883688 2.500711 -0.144413 11 17 0 -2.859669 2.492227 0.080806 12 17 0 -3.828278 -0.095395 -1.680603 13 17 0 -3.873288 -0.227663 1.596759 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3696913 0.1357679 0.1274716 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 178 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 178 basis functions, 298 primitive gaussians, 183 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 942.0452099998 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3081 NPrTT= 10138 LenC2= 2901 LenP2D= 7239. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 178 RedAO= T NBF= 178 NBsUse= 178 1.00D-06 NBFU= 178 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=145078581. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1253.07421731 A.U. after 11 cycles Convg = 0.9878D-08 -V/T = 2.0652 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3081 NPrTT= 10138 LenC2= 2901 LenP2D= 7239. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000131099 0.000547792 -0.000108822 2 7 -0.000228403 0.000483578 -0.000102621 3 7 0.000302135 0.000024777 0.000175047 4 17 0.000101399 -0.000483221 -0.000512297 5 17 0.000112272 0.000014452 -0.000199418 6 15 -0.000000901 -0.000404471 0.000602785 7 15 -0.000059583 -0.000159151 0.000042054 8 17 0.000039859 -0.000060997 0.000050179 9 17 0.000005205 -0.000136304 -0.000007204 10 17 -0.000099300 -0.000039562 0.000050446 11 17 0.000035594 0.000118026 -0.000005179 12 17 -0.000139266 0.000045506 -0.000098064 13 17 0.000062089 0.000049575 0.000113095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000602785 RMS 0.000224777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000946342 RMS 0.000231216 Search for a local minimum. Step number 26 out of a maximum of 62 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 24 25 26 DE= -2.56D-05 DEPred=-2.73D-05 R= 9.38D-01 SS= 1.41D+00 RLast= 1.62D-01 DXNew= 2.6179D+00 4.8698D-01 Trust test= 9.38D-01 RLast= 1.62D-01 DXMaxT set to 1.56D+00 ITU= 1 1 1 1 0 -1 1 -1 1 -1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00015 0.00113 0.00559 0.01250 0.01572 Eigenvalues --- 0.03280 0.03826 0.07007 0.07738 0.08850 Eigenvalues --- 0.09157 0.09903 0.15094 0.17459 0.20215 Eigenvalues --- 0.21657 0.23152 0.24118 0.25435 0.25708 Eigenvalues --- 0.27040 0.29075 0.29621 0.29871 0.30386 Eigenvalues --- 0.30418 0.30747 0.31177 0.32395 0.41867 Eigenvalues --- 0.50933 0.65436 0.68394 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-5.18476545D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.94298 0.08005 0.12879 -0.39881 0.24699 Iteration 1 RMS(Cart)= 0.01307364 RMS(Int)= 0.00020086 Iteration 2 RMS(Cart)= 0.00010357 RMS(Int)= 0.00018487 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00018487 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.96699 -0.00065 0.00028 -0.00270 -0.00242 2.96457 R2 2.96135 0.00001 0.00031 0.00066 0.00096 2.96231 R3 3.90459 -0.00064 0.00003 -0.00171 -0.00168 3.90292 R4 3.90278 -0.00012 0.00017 -0.00032 -0.00015 3.90263 R5 2.90196 -0.00095 -0.00005 -0.00192 -0.00197 2.89999 R6 2.89687 -0.00006 0.00068 -0.00028 0.00040 2.89727 R7 3.88572 -0.00002 0.00013 -0.00017 -0.00004 3.88568 R8 3.88519 -0.00004 -0.00020 -0.00014 -0.00034 3.88484 R9 3.87356 -0.00009 -0.00013 0.00062 0.00049 3.87405 R10 3.87603 -0.00003 0.00005 0.00011 0.00017 3.87620 R11 3.88419 -0.00016 -0.00042 -0.00002 -0.00045 3.88374 R12 3.88448 -0.00006 0.00021 -0.00025 -0.00004 3.88443 A1 1.97224 0.00035 -0.00061 0.00206 0.00159 1.97383 A2 1.91498 0.00004 -0.00038 -0.00049 -0.00095 1.91404 A3 1.91822 -0.00033 0.00027 -0.00195 -0.00143 1.91678 A4 1.91765 -0.00045 -0.00039 -0.00165 -0.00175 1.91590 A5 1.91168 0.00012 0.00087 -0.00008 0.00049 1.91217 A6 1.82322 0.00025 0.00031 0.00209 0.00207 1.82529 A7 1.98817 -0.00009 -0.00063 -0.00099 -0.00159 1.98658 A8 1.98533 -0.00013 0.00026 -0.00104 -0.00087 1.98446 A9 1.93778 -0.00009 -0.00032 0.00172 0.00148 1.93926 A10 1.84405 0.00020 0.00064 0.00092 0.00142 1.84546 A11 1.84767 0.00012 -0.00016 0.00042 0.00042 1.84810 A12 1.84971 0.00004 0.00026 -0.00098 -0.00075 1.84895 A13 1.94532 -0.00021 0.00011 -0.00107 -0.00096 1.94436 A14 1.98261 -0.00011 -0.00113 0.00116 0.00008 1.98269 A15 1.98345 0.00009 0.00016 -0.00003 0.00006 1.98351 A16 1.84766 0.00015 0.00035 0.00000 0.00043 1.84809 A17 1.84593 0.00016 0.00109 0.00014 0.00116 1.84710 A18 1.84774 -0.00006 -0.00045 -0.00022 -0.00066 1.84708 A19 3.43795 -0.00004 -0.00287 -0.00958 -0.01234 3.42561 A20 2.99614 -0.00004 -0.00153 -0.00123 -0.00258 2.99356 A21 3.16832 -0.00003 -0.00468 0.00196 -0.00292 3.16540 A22 3.41404 0.00012 0.00330 0.00111 0.00459 3.41863 D1 -2.21003 0.00019 0.00600 0.00536 0.01180 -2.19823 D2 2.06047 0.00006 0.00488 0.00251 0.00772 2.06819 D3 -0.07895 0.00019 0.00584 0.00446 0.01057 -0.06838 D4 -0.02125 -0.00012 0.00547 0.00216 0.00750 -0.01375 D5 -2.03393 -0.00025 0.00435 -0.00069 0.00342 -2.03051 D6 2.10983 -0.00012 0.00531 0.00126 0.00627 2.11610 D7 1.89748 0.00006 0.00605 0.00565 0.01163 1.90911 D8 -0.11520 -0.00006 0.00493 0.00280 0.00755 -0.10765 D9 -2.25463 0.00007 0.00590 0.00475 0.01040 -2.24422 D10 -0.05315 0.00006 0.00987 0.00255 0.01277 -0.04038 D11 2.07743 0.00001 0.00975 0.00315 0.01321 2.09064 D12 -2.17372 -0.00011 0.00771 0.00311 0.01110 -2.16262 D13 -2.22952 0.00015 0.01049 0.00257 0.01303 -2.21650 D14 -0.09894 0.00010 0.01037 0.00317 0.01346 -0.08548 D15 1.93309 -0.00002 0.00833 0.00314 0.01136 1.94445 D16 2.12257 0.00001 0.01114 0.00121 0.01213 2.13470 D17 -2.03003 -0.00004 0.01102 0.00181 0.01256 -2.01747 D18 0.00200 -0.00016 0.00898 0.00178 0.01046 0.01246 Item Value Threshold Converged? Maximum Force 0.000946 0.000450 NO RMS Force 0.000231 0.000300 YES Maximum Displacement 0.036887 0.001800 NO RMS Displacement 0.013096 0.001200 NO Predicted change in Energy=-6.522947D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.798544 0.391728 -0.301587 2 7 0 -0.354704 1.127942 -1.613868 3 7 0 -0.243507 -1.070741 -0.199341 4 17 0 -0.197716 1.483800 1.345225 5 17 0 -2.859876 0.359010 -0.179874 6 15 0 -0.165803 2.165113 -2.729042 7 15 0 0.115262 -2.502296 0.216045 8 17 0 0.645256 3.940768 -2.083103 9 17 0 -1.909867 2.667297 -3.694571 10 17 0 1.100343 1.465279 -4.181577 11 17 0 1.240561 -3.438833 -1.220622 12 17 0 1.216144 -2.604903 1.948479 13 17 0 -1.521985 -3.707458 0.519870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 N 1.568785 0.000000 3 N 1.567589 2.616765 0.000000 4 Cl 2.065334 2.984545 2.985542 0.000000 5 Cl 2.065182 2.987219 2.981603 3.267747 0.000000 6 P 3.072100 1.534608 4.108063 4.130964 4.125324 7 P 3.078694 4.092442 1.533170 4.154752 4.146718 8 Cl 4.225405 3.021935 5.427125 4.301248 5.360711 9 Cl 4.233864 3.019515 5.382037 5.452676 4.310894 10 Cl 4.451135 2.970536 4.908720 5.677221 5.737664 11 Cl 4.435738 4.853344 2.975455 5.734503 5.685099 12 Cl 4.254593 5.393701 3.016184 4.368113 5.470704 13 Cl 4.242815 5.412622 3.017291 5.420706 4.337713 6 7 8 9 10 6 P 0.000000 7 P 5.526051 0.000000 8 Cl 2.056211 6.861490 0.000000 9 Cl 2.055771 6.791080 3.278294 0.000000 10 Cl 2.050061 6.004258 3.277002 3.277710 0.000000 11 Cl 5.971382 2.051198 7.453642 7.302770 5.730377 12 Cl 6.822173 2.055188 7.708786 8.331390 7.359170 13 Cl 6.847025 2.055554 8.364673 7.651762 7.465749 11 12 13 11 Cl 0.000000 12 Cl 3.277078 0.000000 13 Cl 3.276146 3.279314 0.000000 Stoichiometry Cl8N2P3(1+) Framework group C1[X(Cl8N2P3)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.001314 -0.898396 -0.002347 2 7 0 1.298195 -0.015711 -0.009632 3 7 0 -1.318310 -0.052275 -0.005054 4 17 0 0.018118 -2.171838 -1.628283 5 17 0 0.016003 -2.151165 1.639398 6 15 0 2.757998 0.457514 -0.002112 7 15 0 -2.768043 0.446602 -0.002540 8 17 0 3.873800 -0.266297 -1.570259 9 17 0 3.786329 -0.061974 1.700492 10 17 0 2.872604 2.500515 -0.127659 11 17 0 -2.854679 2.494998 0.060567 12 17 0 -3.832767 -0.110439 -1.669833 13 17 0 -3.863423 -0.210854 1.607800 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3694221 0.1358996 0.1275721 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 178 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 178 basis functions, 298 primitive gaussians, 183 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 942.1761635450 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3081 NPrTT= 10138 LenC2= 2901 LenP2D= 7241. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 178 RedAO= T NBF= 178 NBsUse= 178 1.00D-06 NBFU= 178 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=145078581. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1253.07422633 A.U. after 11 cycles Convg = 0.5104D-08 -V/T = 2.0652 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3081 NPrTT= 10138 LenC2= 2901 LenP2D= 7241. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000190550 -0.000122385 0.000434950 2 7 -0.000048350 0.000275361 -0.000295598 3 7 0.000172095 0.000085465 0.000044756 4 17 0.000020362 -0.000306039 -0.000283771 5 17 0.000157018 0.000024913 -0.000105984 6 15 0.000068055 -0.000005698 0.000156549 7 15 -0.000123586 0.000091996 -0.000038332 8 17 -0.000016554 -0.000083426 -0.000048635 9 17 0.000015852 -0.000046345 0.000010219 10 17 -0.000052984 -0.000004276 0.000055053 11 17 -0.000020126 0.000081934 0.000060038 12 17 -0.000040935 0.000012842 -0.000037872 13 17 0.000059702 -0.000004343 0.000048627 ------------------------------------------------------------------- Cartesian Forces: Max 0.000434950 RMS 0.000138520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000382096 RMS 0.000114335 Search for a local minimum. Step number 27 out of a maximum of 62 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 24 25 26 27 DE= -9.02D-06 DEPred=-6.52D-06 R= 1.38D+00 SS= 1.41D+00 RLast= 4.80D-02 DXNew= 2.6179D+00 1.4389D-01 Trust test= 1.38D+00 RLast= 4.80D-02 DXMaxT set to 1.56D+00 ITU= 1 1 1 1 1 0 -1 1 -1 1 -1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00014 0.00113 0.00523 0.01094 0.01482 Eigenvalues --- 0.03073 0.03782 0.06593 0.07619 0.08889 Eigenvalues --- 0.09114 0.09669 0.15143 0.17659 0.20493 Eigenvalues --- 0.21692 0.22241 0.24107 0.25259 0.25740 Eigenvalues --- 0.26036 0.28966 0.29304 0.29939 0.30192 Eigenvalues --- 0.30406 0.30666 0.31120 0.32084 0.45967 Eigenvalues --- 0.51331 0.65190 0.71956 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-1.73258259D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.64554 -0.61247 -0.07066 0.13751 -0.09991 Iteration 1 RMS(Cart)= 0.03463918 RMS(Int)= 0.00048832 Iteration 2 RMS(Cart)= 0.00055599 RMS(Int)= 0.00010247 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00010247 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.96457 0.00015 -0.00130 0.00052 -0.00078 2.96379 R2 2.96231 -0.00023 0.00039 -0.00021 0.00018 2.96250 R3 3.90292 -0.00038 -0.00113 -0.00071 -0.00185 3.90107 R4 3.90263 -0.00016 -0.00043 -0.00057 -0.00100 3.90163 R5 2.89999 -0.00022 -0.00133 -0.00029 -0.00162 2.89836 R6 2.89727 -0.00019 0.00006 0.00011 0.00017 2.89745 R7 3.88568 -0.00009 -0.00019 -0.00033 -0.00052 3.88516 R8 3.88484 -0.00003 -0.00024 -0.00042 -0.00065 3.88419 R9 3.87405 -0.00007 0.00041 0.00014 0.00055 3.87461 R10 3.87620 -0.00009 0.00010 -0.00040 -0.00030 3.87591 R11 3.88374 -0.00006 -0.00014 -0.00017 -0.00030 3.88344 R12 3.88443 -0.00003 -0.00024 0.00010 -0.00013 3.88430 A1 1.97383 0.00014 0.00097 0.00012 0.00111 1.97493 A2 1.91404 0.00010 -0.00062 0.00040 -0.00036 1.91368 A3 1.91678 -0.00019 -0.00079 -0.00118 -0.00181 1.91498 A4 1.91590 -0.00027 -0.00195 0.00003 -0.00226 1.91364 A5 1.91217 0.00011 0.00090 0.00017 0.00140 1.91358 A6 1.82529 0.00011 0.00152 0.00050 0.00197 1.82726 A7 1.98658 0.00007 -0.00123 -0.00015 -0.00143 1.98515 A8 1.98446 -0.00005 -0.00009 -0.00061 -0.00065 1.98381 A9 1.93926 -0.00007 0.00069 0.00078 0.00148 1.94074 A10 1.84546 0.00002 0.00121 -0.00014 0.00106 1.84653 A11 1.84810 0.00000 0.00016 -0.00038 -0.00029 1.84780 A12 1.84895 0.00004 -0.00069 0.00051 -0.00009 1.84886 A13 1.94436 -0.00010 -0.00060 -0.00059 -0.00119 1.94317 A14 1.98269 -0.00004 0.00068 -0.00041 0.00030 1.98299 A15 1.98351 0.00013 -0.00055 0.00095 0.00038 1.98389 A16 1.84809 0.00004 0.00013 -0.00004 0.00014 1.84822 A17 1.84710 0.00002 0.00088 0.00018 0.00102 1.84812 A18 1.84708 -0.00005 -0.00047 -0.00009 -0.00058 1.84651 A19 3.42561 -0.00010 -0.00947 -0.00623 -0.01571 3.40989 A20 2.99356 -0.00003 0.00425 -0.00436 -0.00018 2.99338 A21 3.16540 -0.00003 -0.01441 0.00435 -0.00994 3.15546 A22 3.41863 0.00014 0.00961 0.00200 0.01158 3.43021 D1 -2.19823 0.00011 0.02856 0.00023 0.02857 -2.16966 D2 2.06819 0.00005 0.02489 -0.00099 0.02366 2.09186 D3 -0.06838 0.00010 0.02876 -0.00146 0.02716 -0.04122 D4 -0.01375 -0.00007 0.02357 -0.00070 0.02295 0.00920 D5 -2.03051 -0.00014 0.01990 -0.00193 0.01805 -2.01246 D6 2.11610 -0.00008 0.02377 -0.00239 0.02154 2.13764 D7 1.90911 0.00004 0.02689 0.00090 0.02787 1.93699 D8 -0.10765 -0.00002 0.02322 -0.00032 0.02297 -0.08468 D9 -2.24422 0.00003 0.02709 -0.00079 0.02647 -2.21776 D10 -0.04038 0.00005 0.03544 -0.00056 0.03484 -0.00554 D11 2.09064 0.00000 0.03329 0.00011 0.03332 2.12396 D12 -2.16262 -0.00003 0.03194 -0.00089 0.03099 -2.13163 D13 -2.21650 0.00006 0.03720 -0.00236 0.03490 -2.18159 D14 -0.08548 0.00001 0.03505 -0.00169 0.03339 -0.05209 D15 1.94445 -0.00003 0.03371 -0.00269 0.03106 1.97551 D16 2.13470 0.00002 0.03647 -0.00210 0.03441 2.16910 D17 -2.01747 -0.00003 0.03432 -0.00143 0.03289 -1.98458 D18 0.01246 -0.00006 0.03298 -0.00243 0.03056 0.04302 Item Value Threshold Converged? Maximum Force 0.000382 0.000450 YES RMS Force 0.000114 0.000300 YES Maximum Displacement 0.099638 0.001800 NO RMS Displacement 0.034700 0.001200 NO Predicted change in Energy=-4.422807D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.801101 0.393159 -0.297733 2 7 0 -0.368120 1.135671 -1.609601 3 7 0 -0.239307 -1.067269 -0.201926 4 17 0 -0.192318 1.480253 1.348225 5 17 0 -2.861232 0.354168 -0.166861 6 15 0 -0.171950 2.163143 -2.731296 7 15 0 0.120015 -2.498438 0.214649 8 17 0 0.688293 3.921288 -2.102177 9 17 0 -1.918335 2.700174 -3.672843 10 17 0 1.057384 1.431532 -4.200115 11 17 0 1.292455 -3.414458 -1.197110 12 17 0 1.174023 -2.603236 1.975677 13 17 0 -1.514245 -3.719280 0.467144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 N 1.568372 0.000000 3 N 1.567687 2.617457 0.000000 4 Cl 2.064357 2.983015 2.982456 0.000000 5 Cl 2.064652 2.984602 2.982650 3.269045 0.000000 6 P 3.074232 1.533748 4.103390 4.136333 4.132912 7 P 3.077715 4.095475 1.533262 4.148799 4.143760 8 Cl 4.233439 3.019653 5.418219 4.317337 5.391560 9 Cl 4.238147 3.017914 5.390735 5.447795 4.322581 10 Cl 4.445309 2.971593 4.889880 5.687549 5.725680 11 Cl 4.437320 4.861207 2.974220 5.713273 5.702374 12 Cl 4.248281 5.404798 3.016397 4.351490 5.442425 13 Cl 4.243321 5.403427 3.017662 5.436814 4.336971 6 7 8 9 10 6 P 0.000000 7 P 5.522154 0.000000 8 Cl 2.055938 6.848614 0.000000 9 Cl 2.055425 6.803898 3.279119 0.000000 10 Cl 2.050353 5.984436 3.276654 3.277556 0.000000 11 Cl 5.967231 2.051042 7.416019 7.336699 5.705867 12 Cl 6.832687 2.055027 7.709360 8.342339 7.377897 13 Cl 6.828959 2.055484 8.356486 7.649325 7.411305 11 12 13 11 Cl 0.000000 12 Cl 3.276993 0.000000 13 Cl 3.277228 3.278417 0.000000 Stoichiometry Cl8N2P3(1+) Framework group C1[X(Cl8N2P3)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000714 -0.903789 -0.002011 2 7 0 1.303630 -0.030757 -0.005706 3 7 0 -1.313760 -0.049513 -0.005642 4 17 0 0.009527 -2.170652 -1.631904 5 17 0 0.007935 -2.159171 1.637120 6 15 0 2.758541 0.454625 -0.000927 7 15 0 -2.763610 0.449297 -0.001531 8 17 0 3.862422 -0.222983 -1.597540 9 17 0 3.806858 -0.097336 1.678700 10 17 0 2.857563 2.501098 -0.078956 11 17 0 -2.847702 2.498607 0.003868 12 17 0 -3.846511 -0.154128 -1.640537 13 17 0 -3.842080 -0.162499 1.637866 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3690372 0.1360681 0.1276835 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 178 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 178 basis functions, 298 primitive gaussians, 183 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 942.3046803893 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3081 NPrTT= 10138 LenC2= 2903 LenP2D= 7244. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 178 RedAO= T NBF= 178 NBsUse= 178 1.00D-06 NBFU= 178 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=145078581. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1253.07423122 A.U. after 11 cycles Convg = 0.5478D-08 -V/T = 2.0652 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3081 NPrTT= 10138 LenC2= 2903 LenP2D= 7244. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000041481 -0.000014171 0.000240448 2 7 -0.000035028 -0.000055387 -0.000035213 3 7 0.000030042 -0.000097848 -0.000096849 4 17 -0.000047349 -0.000069093 -0.000067854 5 17 0.000098168 0.000008071 -0.000016388 6 15 0.000125441 0.000127343 0.000021622 7 15 -0.000062411 0.000132711 -0.000032040 8 17 -0.000057641 -0.000042452 -0.000068644 9 17 -0.000005093 0.000028333 -0.000036424 10 17 -0.000034653 0.000004776 -0.000003899 11 17 -0.000046114 0.000021916 0.000062249 12 17 0.000040461 -0.000035783 0.000043779 13 17 0.000035656 -0.000008417 -0.000010787 ------------------------------------------------------------------- Cartesian Forces: Max 0.000240448 RMS 0.000069370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000146211 RMS 0.000055253 Search for a local minimum. Step number 28 out of a maximum of 62 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 24 25 26 27 28 DE= -4.89D-06 DEPred=-4.42D-06 R= 1.11D+00 SS= 1.41D+00 RLast= 1.25D-01 DXNew= 2.6179D+00 3.7625D-01 Trust test= 1.11D+00 RLast= 1.25D-01 DXMaxT set to 1.56D+00 ITU= 1 1 1 1 1 1 0 -1 1 -1 1 -1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00012 0.00112 0.00534 0.01071 0.01510 Eigenvalues --- 0.02892 0.03789 0.06610 0.07580 0.08925 Eigenvalues --- 0.09174 0.09849 0.15092 0.17556 0.20173 Eigenvalues --- 0.21862 0.22511 0.24133 0.25190 0.25679 Eigenvalues --- 0.26160 0.28867 0.29283 0.29920 0.30156 Eigenvalues --- 0.30406 0.30655 0.31151 0.32591 0.45135 Eigenvalues --- 0.51394 0.65064 0.74332 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-2.92644587D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.36499 -0.49811 0.15684 -0.00203 -0.02169 Iteration 1 RMS(Cart)= 0.02064515 RMS(Int)= 0.00016492 Iteration 2 RMS(Cart)= 0.00018583 RMS(Int)= 0.00000693 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000693 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.96379 0.00013 -0.00003 -0.00026 -0.00028 2.96351 R2 2.96250 -0.00001 0.00001 0.00034 0.00035 2.96285 R3 3.90107 -0.00010 -0.00037 -0.00016 -0.00054 3.90053 R4 3.90163 -0.00010 -0.00016 -0.00011 -0.00026 3.90136 R5 2.89836 0.00015 -0.00036 0.00008 -0.00028 2.89809 R6 2.89745 -0.00010 0.00011 -0.00005 0.00005 2.89750 R7 3.88516 -0.00008 -0.00013 -0.00026 -0.00040 3.88476 R8 3.88419 0.00003 -0.00016 0.00029 0.00012 3.88432 R9 3.87461 -0.00002 0.00018 0.00008 0.00026 3.87486 R10 3.87591 -0.00008 -0.00006 -0.00011 -0.00018 3.87573 R11 3.88344 0.00006 -0.00006 0.00032 0.00026 3.88370 R12 3.88430 -0.00002 0.00004 -0.00006 -0.00002 3.88428 A1 1.97493 0.00002 0.00019 -0.00002 0.00017 1.97511 A2 1.91368 0.00003 -0.00002 0.00023 0.00019 1.91387 A3 1.91498 -0.00004 -0.00050 -0.00034 -0.00081 1.91417 A4 1.91364 -0.00003 -0.00039 0.00014 -0.00027 1.91336 A5 1.91358 0.00001 0.00032 -0.00011 0.00024 1.91381 A6 1.82726 0.00000 0.00040 0.00010 0.00050 1.82776 A7 1.98515 0.00012 -0.00042 0.00028 -0.00014 1.98502 A8 1.98381 0.00006 -0.00013 0.00035 0.00023 1.98404 A9 1.94074 -0.00001 0.00048 -0.00003 0.00045 1.94119 A10 1.84653 -0.00010 0.00019 -0.00029 -0.00010 1.84643 A11 1.84780 -0.00003 -0.00012 0.00018 0.00005 1.84785 A12 1.84886 -0.00006 0.00001 -0.00057 -0.00056 1.84831 A13 1.94317 0.00000 -0.00040 -0.00010 -0.00049 1.94268 A14 1.98299 0.00009 0.00007 0.00064 0.00071 1.98370 A15 1.98389 0.00004 0.00020 -0.00011 0.00009 1.98398 A16 1.84822 -0.00006 0.00005 -0.00023 -0.00018 1.84804 A17 1.84812 -0.00005 0.00020 -0.00017 0.00003 1.84814 A18 1.84651 -0.00003 -0.00011 -0.00009 -0.00020 1.84631 A19 3.40989 -0.00004 -0.00434 -0.00041 -0.00475 3.40515 A20 2.99338 -0.00003 -0.00105 -0.00010 -0.00114 2.99224 A21 3.15546 0.00000 -0.00155 -0.00583 -0.00737 3.14809 A22 3.43021 0.00011 0.00340 0.00479 0.00819 3.43840 D1 -2.16966 -0.00001 0.00873 0.00616 0.01488 -2.15478 D2 2.09186 -0.00001 0.00749 0.00600 0.01348 2.10534 D3 -0.04122 0.00002 0.00814 0.00744 0.01558 -0.02565 D4 0.00920 -0.00001 0.00725 0.00667 0.01393 0.02313 D5 -2.01246 -0.00001 0.00601 0.00651 0.01252 -1.99994 D6 2.13764 0.00002 0.00667 0.00795 0.01462 2.15226 D7 1.93699 -0.00001 0.00848 0.00686 0.01533 1.95232 D8 -0.08468 -0.00001 0.00724 0.00669 0.01393 -0.07075 D9 -2.21776 0.00003 0.00789 0.00813 0.01603 -2.20173 D10 -0.00554 0.00001 0.01028 0.01117 0.02146 0.01592 D11 2.12396 0.00001 0.01018 0.01094 0.02112 2.14508 D12 -2.13163 0.00002 0.00942 0.01031 0.01973 -2.11189 D13 -2.18159 -0.00003 0.00970 0.01034 0.02003 -2.16156 D14 -0.05209 -0.00003 0.00960 0.01011 0.01970 -0.03240 D15 1.97551 -0.00001 0.00884 0.00947 0.01831 1.99381 D16 2.16910 0.00000 0.00983 0.01081 0.02064 2.18974 D17 -1.98458 0.00000 0.00973 0.01058 0.02030 -1.96428 D18 0.04302 0.00001 0.00897 0.00995 0.01891 0.06193 Item Value Threshold Converged? Maximum Force 0.000146 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.060279 0.001800 NO RMS Displacement 0.020655 0.001200 NO Predicted change in Energy=-6.735546D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.799364 0.393422 -0.296771 2 7 0 -0.371834 1.138307 -1.608901 3 7 0 -0.234362 -1.066173 -0.204121 4 17 0 -0.188011 1.479294 1.348687 5 17 0 -2.858992 0.350606 -0.161461 6 15 0 -0.175801 2.163070 -2.732898 7 15 0 0.122477 -2.497190 0.215211 8 17 0 0.709997 3.911587 -2.113161 9 17 0 -1.925479 2.719342 -3.657145 10 17 0 1.029964 1.417999 -4.214623 11 17 0 1.322824 -3.404730 -1.178321 12 17 0 1.145753 -2.604323 1.994293 13 17 0 -1.511611 -3.724504 0.435246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 N 1.568223 0.000000 3 N 1.567874 2.617640 0.000000 4 Cl 2.064073 2.982849 2.982073 0.000000 5 Cl 2.064512 2.983540 2.982912 3.269346 0.000000 6 P 3.074931 1.533602 4.101969 4.138482 4.134831 7 P 3.076939 4.097386 1.533291 4.146516 4.140167 8 Cl 4.237326 3.019224 5.414272 4.325143 5.406237 9 Cl 4.239122 3.018077 5.395681 5.441954 4.324600 10 Cl 4.443620 2.972045 4.884030 5.695404 5.717641 11 Cl 4.439231 4.867900 2.973675 5.702813 5.711754 12 Cl 4.244871 5.412334 3.017225 4.344152 5.423731 13 Cl 4.242695 5.396717 3.017760 5.446632 4.333360 6 7 8 9 10 6 P 0.000000 7 P 5.522530 0.000000 8 Cl 2.055729 6.843896 0.000000 9 Cl 2.055491 6.811862 3.278882 0.000000 10 Cl 2.050490 5.981276 3.276660 3.277029 0.000000 11 Cl 5.971849 2.050949 7.401215 7.362085 5.706453 12 Cl 6.842578 2.055165 7.714801 8.349409 7.398859 13 Cl 6.817994 2.055471 8.351036 7.644743 7.384186 11 12 13 11 Cl 0.000000 12 Cl 3.276810 0.000000 13 Cl 3.277175 3.278265 0.000000 Stoichiometry Cl8N2P3(1+) Framework group C1[X(Cl8N2P3)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000395 -0.903585 -0.002261 2 7 0 1.305883 -0.034671 -0.005480 3 7 0 -1.311734 -0.045377 -0.007477 4 17 0 0.006147 -2.171360 -1.631099 5 17 0 0.003762 -2.156995 1.638215 6 15 0 2.759823 0.453159 -0.001313 7 15 0 -2.762706 0.450235 -0.001902 8 17 0 3.857172 -0.202586 -1.611234 9 17 0 3.817261 -0.117729 1.666307 10 17 0 2.855875 2.500729 -0.053674 11 17 0 -2.850546 2.499041 -0.034623 12 17 0 -3.857604 -0.185666 -1.620708 13 17 0 -3.827462 -0.132304 1.656984 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3691285 0.1360421 0.1276707 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 178 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 178 basis functions, 298 primitive gaussians, 183 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 942.3067815460 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3081 NPrTT= 10138 LenC2= 2902 LenP2D= 7243. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 178 RedAO= T NBF= 178 NBsUse= 178 1.00D-06 NBFU= 178 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=145078581. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1253.07423221 A.U. after 10 cycles Convg = 0.6343D-08 -V/T = 2.0652 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3081 NPrTT= 10138 LenC2= 2902 LenP2D= 7243. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000047018 -0.000042187 0.000145992 2 7 0.000015836 -0.000047002 -0.000017402 3 7 -0.000008374 -0.000001038 -0.000120606 4 17 -0.000047633 -0.000018593 -0.000020098 5 17 0.000049130 0.000014907 0.000023711 6 15 0.000084455 0.000090864 -0.000059406 7 15 0.000020098 0.000007410 -0.000008261 8 17 -0.000042245 -0.000031365 -0.000031257 9 17 -0.000005164 0.000023313 -0.000005354 10 17 -0.000013360 0.000004236 0.000009470 11 17 -0.000046233 0.000030693 0.000054963 12 17 0.000034280 -0.000030257 0.000039153 13 17 0.000006227 -0.000000980 -0.000010906 ------------------------------------------------------------------- Cartesian Forces: Max 0.000145992 RMS 0.000046093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000124550 RMS 0.000037811 Search for a local minimum. Step number 29 out of a maximum of 62 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 24 25 26 27 28 29 DE= -9.89D-07 DEPred=-6.74D-07 R= 1.47D+00 Trust test= 1.47D+00 RLast= 7.52D-02 DXMaxT set to 1.56D+00 ITU= 0 1 1 1 1 1 1 0 -1 1 -1 1 -1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00009 0.00111 0.00513 0.01029 0.01595 Eigenvalues --- 0.02580 0.03884 0.06822 0.07675 0.08931 Eigenvalues --- 0.09139 0.09937 0.15178 0.17753 0.20270 Eigenvalues --- 0.21717 0.22374 0.24159 0.25278 0.25564 Eigenvalues --- 0.27275 0.27901 0.29156 0.29919 0.30214 Eigenvalues --- 0.30408 0.30591 0.31048 0.31380 0.44582 Eigenvalues --- 0.51266 0.66084 0.71581 Eigenvalue 1 is 8.63D-05 Eigenvector: D10 D16 D11 D17 D13 1 0.28134 0.27643 0.27380 0.26890 0.26861 D12 D14 D18 D15 D3 1 0.26308 0.26107 0.25817 0.25034 0.20691 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-1.49069544D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.58812 -0.49323 -0.24543 0.16262 -0.01208 Iteration 1 RMS(Cart)= 0.01691046 RMS(Int)= 0.00010835 Iteration 2 RMS(Cart)= 0.00012091 RMS(Int)= 0.00000584 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000584 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.96351 0.00012 0.00015 -0.00013 0.00003 2.96354 R2 2.96285 0.00000 0.00007 0.00024 0.00031 2.96316 R3 3.90053 -0.00004 -0.00025 -0.00015 -0.00040 3.90014 R4 3.90136 -0.00005 -0.00018 0.00004 -0.00014 3.90122 R5 2.89809 0.00012 0.00000 0.00002 0.00003 2.89812 R6 2.89750 0.00001 0.00000 0.00030 0.00030 2.89780 R7 3.88476 -0.00005 -0.00024 -0.00011 -0.00035 3.88442 R8 3.88432 0.00001 0.00008 -0.00003 0.00005 3.88436 R9 3.87486 -0.00002 0.00011 -0.00008 0.00004 3.87490 R10 3.87573 -0.00008 -0.00014 -0.00036 -0.00050 3.87523 R11 3.88370 0.00005 0.00019 0.00008 0.00027 3.88397 R12 3.88428 0.00000 -0.00001 0.00008 0.00007 3.88435 A1 1.97511 -0.00005 -0.00003 -0.00033 -0.00036 1.97474 A2 1.91387 0.00002 0.00023 -0.00009 0.00013 1.91399 A3 1.91417 0.00002 -0.00042 0.00026 -0.00015 1.91402 A4 1.91336 0.00002 -0.00011 0.00010 -0.00001 1.91335 A5 1.91381 0.00002 0.00014 0.00057 0.00072 1.91453 A6 1.82776 -0.00004 0.00020 -0.00051 -0.00030 1.82746 A7 1.98502 0.00004 0.00004 -0.00019 -0.00015 1.98487 A8 1.98404 0.00002 0.00019 -0.00003 0.00016 1.98420 A9 1.94119 0.00000 0.00017 0.00006 0.00023 1.94142 A10 1.84643 -0.00005 -0.00014 -0.00018 -0.00032 1.84611 A11 1.84785 0.00000 -0.00003 0.00013 0.00010 1.84795 A12 1.84831 -0.00001 -0.00027 0.00022 -0.00004 1.84826 A13 1.94268 -0.00001 -0.00028 -0.00040 -0.00068 1.94200 A14 1.98370 0.00008 0.00044 0.00033 0.00077 1.98448 A15 1.98398 -0.00001 0.00009 -0.00009 -0.00001 1.98397 A16 1.84804 -0.00004 -0.00015 0.00003 -0.00011 1.84794 A17 1.84814 -0.00001 -0.00005 0.00015 0.00009 1.84824 A18 1.84631 -0.00001 -0.00008 -0.00001 -0.00009 1.84621 A19 3.40515 -0.00003 -0.00222 -0.00032 -0.00254 3.40260 A20 2.99224 -0.00002 -0.00054 -0.00181 -0.00234 2.98990 A21 3.14809 0.00000 -0.00375 -0.00057 -0.00433 3.14376 A22 3.43840 0.00007 0.00514 0.00278 0.00793 3.44633 D1 -2.15478 -0.00001 0.01002 0.00318 0.01321 -2.14157 D2 2.10534 0.00001 0.00936 0.00345 0.01282 2.11816 D3 -0.02565 0.00000 0.01037 0.00329 0.01367 -0.01198 D4 0.02313 0.00000 0.00943 0.00275 0.01218 0.03531 D5 -1.99994 0.00002 0.00877 0.00302 0.01179 -1.98815 D6 2.15226 0.00002 0.00979 0.00285 0.01264 2.16490 D7 1.95232 -0.00002 0.01010 0.00230 0.01239 1.96471 D8 -0.07075 0.00000 0.00944 0.00256 0.01200 -0.05874 D9 -2.20173 0.00000 0.01045 0.00240 0.01285 -2.18888 D10 0.01592 -0.00001 0.01352 0.00334 0.01688 0.03279 D11 2.14508 0.00000 0.01321 0.00380 0.01702 2.16210 D12 -2.11189 0.00001 0.01245 0.00309 0.01555 -2.09634 D13 -2.16156 -0.00003 0.01257 0.00298 0.01555 -2.14601 D14 -0.03240 -0.00002 0.01227 0.00344 0.01570 -0.01670 D15 1.99381 -0.00001 0.01150 0.00273 0.01423 2.00804 D16 2.18974 0.00001 0.01303 0.00391 0.01694 2.20668 D17 -1.96428 0.00001 0.01272 0.00437 0.01708 -1.94720 D18 0.06193 0.00003 0.01196 0.00366 0.01561 0.07754 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.046123 0.001800 NO RMS Displacement 0.016910 0.001200 NO Predicted change in Energy=-3.958433D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.797761 0.392759 -0.297261 2 7 0 -0.374587 1.139334 -1.609859 3 7 0 -0.229133 -1.065764 -0.207165 4 17 0 -0.185118 1.478504 1.347536 5 17 0 -2.856935 0.346560 -0.157369 6 15 0 -0.178978 2.163445 -2.734544 7 15 0 0.124754 -2.496491 0.216224 8 17 0 0.727547 3.903113 -2.120516 9 17 0 -1.931340 2.736997 -3.643065 10 17 0 1.007141 1.409410 -4.227576 11 17 0 1.347036 -3.398996 -1.161025 12 17 0 1.122582 -2.604422 2.009817 13 17 0 -1.509644 -3.727742 0.410838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 N 1.568236 0.000000 3 N 1.568039 2.617474 0.000000 4 Cl 2.063863 2.982804 2.982002 0.000000 5 Cl 2.064437 2.983332 2.983703 3.268737 0.000000 6 P 3.075478 1.533617 4.100970 4.139149 4.136950 7 P 3.076112 4.099164 1.533451 4.144450 4.136784 8 Cl 4.239505 3.018931 5.409796 4.328865 5.417705 9 Cl 4.239677 3.018267 5.400362 5.434997 4.326776 10 Cl 4.442818 2.972298 4.880427 5.701590 5.712033 11 Cl 4.441131 4.874615 2.972898 5.694767 5.719255 12 Cl 4.241866 5.418421 3.018213 4.338085 5.407546 13 Cl 4.241075 5.390733 3.017907 5.453143 4.328740 6 7 8 9 10 6 P 0.000000 7 P 5.523973 0.000000 8 Cl 2.055544 6.839491 0.000000 9 Cl 2.055517 6.819899 3.278363 0.000000 10 Cl 2.050511 5.981808 3.276650 3.277013 0.000000 11 Cl 5.978747 2.050683 7.390885 7.386384 5.713145 12 Cl 6.850954 2.055307 7.717753 8.355374 7.418170 13 Cl 6.809566 2.055508 8.345222 7.642304 7.364742 11 12 13 11 Cl 0.000000 12 Cl 3.276578 0.000000 13 Cl 3.277110 3.278292 0.000000 Stoichiometry Cl8N2P3(1+) Framework group C1[X(Cl8N2P3)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000069 -0.901853 -0.002451 2 7 0 1.307576 -0.035951 -0.004422 3 7 0 -1.309890 -0.040047 -0.009230 4 17 0 0.004248 -2.169650 -1.631009 5 17 0 -0.000441 -2.155577 1.637694 6 15 0 2.761420 0.452218 -0.001173 7 15 0 -2.762553 0.451064 -0.002165 8 17 0 3.851558 -0.185409 -1.622991 9 17 0 3.826747 -0.137328 1.654926 10 17 0 2.857228 2.500274 -0.030869 11 17 0 -2.855823 2.498705 -0.063582 12 17 0 -3.866134 -0.210455 -1.604909 13 17 0 -3.815492 -0.110526 1.671468 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3693288 0.1359849 0.1276361 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 178 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 178 basis functions, 298 primitive gaussians, 183 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 942.2928185917 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3081 NPrTT= 10138 LenC2= 2900 LenP2D= 7241. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 178 RedAO= T NBF= 178 NBsUse= 178 1.00D-06 NBFU= 178 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=145078581. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1253.07423270 A.U. after 10 cycles Convg = 0.7340D-08 -V/T = 2.0652 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3081 NPrTT= 10138 LenC2= 2900 LenP2D= 7241. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000020662 0.000022915 0.000003062 2 7 0.000003273 -0.000027632 -0.000003346 3 7 -0.000052348 -0.000003459 -0.000084531 4 17 -0.000011979 0.000024887 0.000039828 5 17 0.000014293 -0.000008243 0.000006015 6 15 0.000022512 0.000006512 -0.000000154 7 15 0.000032478 -0.000013315 -0.000004184 8 17 -0.000007602 -0.000007146 -0.000000300 9 17 -0.000005599 0.000004237 -0.000009025 10 17 -0.000008734 0.000002418 0.000003998 11 17 -0.000020662 0.000015695 0.000024870 12 17 0.000019590 -0.000018046 0.000027498 13 17 -0.000005886 0.000001178 -0.000003731 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084531 RMS 0.000022215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000050297 RMS 0.000017816 Search for a local minimum. Step number 30 out of a maximum of 62 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 24 25 26 27 28 29 30 DE= -4.89D-07 DEPred=-3.96D-07 R= 1.24D+00 Trust test= 1.24D+00 RLast= 6.21D-02 DXMaxT set to 1.56D+00 ITU= 0 0 1 1 1 1 1 1 0 -1 1 -1 1 -1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00009 0.00111 0.00542 0.01014 0.01473 Eigenvalues --- 0.02305 0.03953 0.06456 0.07616 0.08972 Eigenvalues --- 0.09020 0.09535 0.15269 0.17467 0.20613 Eigenvalues --- 0.20954 0.22438 0.23715 0.25154 0.25366 Eigenvalues --- 0.26077 0.28617 0.29227 0.29876 0.30171 Eigenvalues --- 0.30406 0.30498 0.30731 0.31493 0.44550 Eigenvalues --- 0.51431 0.65890 0.70535 Eigenvalue 1 is 9.06D-05 Eigenvector: D10 D16 D11 D13 D17 1 0.27979 0.27422 0.26988 0.26623 0.26432 D12 D14 D18 D15 D9 1 0.25889 0.25633 0.25332 0.24534 0.21151 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-3.91956459D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.04389 0.19497 -0.32116 0.05729 0.02502 Iteration 1 RMS(Cart)= 0.00284621 RMS(Int)= 0.00000565 Iteration 2 RMS(Cart)= 0.00000345 RMS(Int)= 0.00000475 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000475 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.96354 0.00000 0.00006 -0.00001 0.00005 2.96359 R2 2.96316 0.00001 0.00006 0.00001 0.00007 2.96323 R3 3.90014 0.00004 0.00005 0.00000 0.00005 3.90018 R4 3.90122 -0.00001 0.00002 -0.00011 -0.00009 3.90113 R5 2.89812 0.00001 0.00012 -0.00004 0.00008 2.89820 R6 2.89780 0.00003 0.00000 0.00005 0.00005 2.89785 R7 3.88442 -0.00001 -0.00007 -0.00004 -0.00010 3.88431 R8 3.88436 0.00001 0.00009 0.00000 0.00010 3.88446 R9 3.87490 -0.00001 0.00001 -0.00006 -0.00006 3.87485 R10 3.87523 -0.00004 -0.00004 -0.00016 -0.00020 3.87503 R11 3.88397 0.00003 0.00011 0.00009 0.00020 3.88417 R12 3.88435 0.00000 0.00001 -0.00001 0.00000 3.88435 A1 1.97474 -0.00004 -0.00010 -0.00014 -0.00024 1.97450 A2 1.91399 0.00002 0.00010 0.00019 0.00029 1.91428 A3 1.91402 0.00002 -0.00002 0.00002 0.00001 1.91403 A4 1.91335 0.00003 0.00016 0.00008 0.00026 1.91361 A5 1.91453 -0.00001 -0.00004 -0.00015 -0.00020 1.91433 A6 1.82746 -0.00002 -0.00011 0.00000 -0.00011 1.82735 A7 1.98487 0.00000 0.00012 -0.00006 0.00006 1.98493 A8 1.98420 0.00001 0.00014 -0.00006 0.00008 1.98428 A9 1.94142 0.00000 -0.00004 -0.00004 -0.00008 1.94134 A10 1.84611 0.00000 -0.00016 0.00006 -0.00009 1.84602 A11 1.84795 0.00001 0.00003 0.00008 0.00011 1.84806 A12 1.84826 -0.00001 -0.00011 0.00003 -0.00008 1.84818 A13 1.94200 -0.00001 -0.00003 -0.00008 -0.00011 1.94189 A14 1.98448 0.00005 0.00018 0.00020 0.00037 1.98485 A15 1.98397 -0.00003 -0.00001 -0.00015 -0.00017 1.98380 A16 1.84794 -0.00002 -0.00007 -0.00002 -0.00008 1.84785 A17 1.84824 0.00001 -0.00010 0.00011 0.00000 1.84824 A18 1.84621 -0.00001 0.00001 -0.00004 -0.00003 1.84618 A19 3.40260 0.00000 0.00036 0.00023 0.00058 3.40319 A20 2.98990 0.00002 -0.00030 0.00067 0.00038 2.99028 A21 3.14376 0.00001 -0.00106 0.00011 -0.00095 3.14280 A22 3.44633 0.00004 0.00124 0.00123 0.00247 3.44880 D1 -2.14157 -0.00002 0.00149 0.00026 0.00176 -2.13981 D2 2.11816 -0.00002 0.00164 0.00032 0.00198 2.12013 D3 -0.01198 -0.00001 0.00182 0.00031 0.00213 -0.00985 D4 0.03531 0.00001 0.00178 0.00042 0.00220 0.03750 D5 -1.98815 0.00001 0.00194 0.00048 0.00241 -1.98574 D6 2.16490 0.00001 0.00212 0.00046 0.00257 2.16747 D7 1.96471 0.00001 0.00162 0.00045 0.00207 1.96678 D8 -0.05874 0.00001 0.00178 0.00051 0.00228 -0.05646 D9 -2.18888 0.00001 0.00195 0.00049 0.00244 -2.18644 D10 0.03279 0.00000 0.00268 -0.00036 0.00232 0.03512 D11 2.16210 0.00000 0.00272 -0.00067 0.00206 2.16416 D12 -2.09634 0.00000 0.00257 -0.00077 0.00181 -2.09454 D13 -2.14601 -0.00001 0.00227 -0.00017 0.00210 -2.14391 D14 -0.01670 -0.00001 0.00231 -0.00047 0.00183 -0.01486 D15 2.00804 -0.00001 0.00216 -0.00057 0.00158 2.00962 D16 2.20668 0.00000 0.00254 -0.00008 0.00245 2.20913 D17 -1.94720 0.00000 0.00258 -0.00039 0.00219 -1.94501 D18 0.07754 0.00001 0.00243 -0.00048 0.00194 0.07948 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.007764 0.001800 NO RMS Displacement 0.002846 0.001200 NO Predicted change in Energy=-8.532657D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.797461 0.392401 -0.297874 2 7 0 -0.374486 1.138946 -1.610584 3 7 0 -0.228995 -1.066258 -0.208355 4 17 0 -0.184926 1.477867 1.347178 5 17 0 -2.856568 0.345997 -0.157764 6 15 0 -0.179315 2.163736 -2.734785 7 15 0 0.125049 -2.496500 0.216628 8 17 0 0.730662 3.901616 -2.120986 9 17 0 -1.932353 2.740644 -3.639990 10 17 0 1.003033 1.409050 -4.230438 11 17 0 1.350718 -3.398733 -1.157625 12 17 0 1.119248 -2.603422 2.012420 13 17 0 -1.509042 -3.728635 0.408209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 N 1.568262 0.000000 3 N 1.568074 2.617315 0.000000 4 Cl 2.063888 2.983146 2.982315 0.000000 5 Cl 2.064390 2.983318 2.983482 3.268586 0.000000 6 P 3.075430 1.533661 4.100998 4.139187 4.136774 7 P 3.075953 4.099355 1.533476 4.143649 4.136423 8 Cl 4.239516 3.018975 5.409148 4.329091 5.418938 9 Cl 4.239336 3.018423 5.400931 5.433227 4.326015 10 Cl 4.443018 2.972229 4.880798 5.703138 5.710803 11 Cl 4.441457 4.875657 2.972716 5.693283 5.720487 12 Cl 4.241012 5.418737 3.018687 4.335936 5.405172 13 Cl 4.241208 5.390370 3.017768 5.453680 4.328831 6 7 8 9 10 6 P 0.000000 7 P 5.524607 0.000000 8 Cl 2.055489 6.838648 0.000000 9 Cl 2.055568 6.821590 3.278243 0.000000 10 Cl 2.050482 5.983358 3.276715 3.276928 0.000000 11 Cl 5.980761 2.050575 7.389698 7.391389 5.716453 12 Cl 6.851862 2.055415 7.716966 8.355899 7.422042 13 Cl 6.809305 2.055508 8.344690 7.643211 7.363652 11 12 13 11 Cl 0.000000 12 Cl 3.276474 0.000000 13 Cl 3.277026 3.278340 0.000000 Stoichiometry Cl8N2P3(1+) Framework group C1[X(Cl8N2P3)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000072 -0.900998 -0.002317 2 7 0 1.307644 -0.035147 -0.004210 3 7 0 -1.309665 -0.038788 -0.008364 4 17 0 0.003587 -2.168789 -1.630914 5 17 0 -0.000486 -2.154890 1.637640 6 15 0 2.761838 0.452116 -0.001256 7 15 0 -2.762769 0.451111 -0.002041 8 17 0 3.850116 -0.182533 -1.625420 9 17 0 3.828524 -0.141717 1.652498 10 17 0 2.858745 2.500153 -0.026283 11 17 0 -2.857559 2.498448 -0.067516 12 17 0 -3.866752 -0.214298 -1.603035 13 17 0 -3.814584 -0.107898 1.673162 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3694190 0.1359578 0.1276214 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 178 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 178 basis functions, 298 primitive gaussians, 183 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 942.2866515784 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3081 NPrTT= 10138 LenC2= 2900 LenP2D= 7241. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 178 RedAO= T NBF= 178 NBsUse= 178 1.00D-06 NBFU= 178 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 ints in memory in canonical form, NReq=145078581. SCF Done: E(RB3LYP) = -1253.07423281 A.U. after 7 cycles Convg = 0.6432D-08 -V/T = 2.0652 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3081 NPrTT= 10138 LenC2= 2900 LenP2D= 7241. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000003240 -0.000007650 -0.000039690 2 7 0.000011418 0.000005271 0.000014686 3 7 -0.000017633 0.000015822 -0.000044579 4 17 0.000002562 0.000023357 0.000027150 5 17 -0.000010647 0.000002925 0.000006605 6 15 -0.000007968 -0.000019097 -0.000002456 7 15 0.000020834 -0.000025684 0.000009081 8 17 0.000005778 0.000001446 0.000008403 9 17 -0.000000369 -0.000001044 -0.000001803 10 17 -0.000001261 0.000002814 0.000005930 11 17 -0.000004647 0.000006618 0.000005229 12 17 0.000004836 -0.000004707 0.000010430 13 17 -0.000006144 -0.000000071 0.000001014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044579 RMS 0.000014387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000034945 RMS 0.000010763 Search for a local minimum. Step number 31 out of a maximum of 62 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 24 25 26 27 28 29 30 31 DE= -1.18D-07 DEPred=-8.53D-08 R= 1.38D+00 Trust test= 1.38D+00 RLast= 9.49D-03 DXMaxT set to 1.56D+00 ITU= 0 0 0 1 1 1 1 1 1 0 -1 1 -1 1 -1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00011 0.00109 0.00525 0.00869 0.01287 Eigenvalues --- 0.01822 0.04752 0.06298 0.07628 0.08773 Eigenvalues --- 0.08984 0.09582 0.15438 0.17863 0.20249 Eigenvalues --- 0.21468 0.22537 0.23577 0.24721 0.25304 Eigenvalues --- 0.25754 0.28910 0.29445 0.29663 0.30050 Eigenvalues --- 0.30372 0.30427 0.30688 0.31582 0.45135 Eigenvalues --- 0.51539 0.64975 0.74621 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-1.38304448D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.44502 -0.33700 -0.25642 0.15364 -0.00525 Iteration 1 RMS(Cart)= 0.00218745 RMS(Int)= 0.00000232 Iteration 2 RMS(Cart)= 0.00000254 RMS(Int)= 0.00000125 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000125 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.96359 -0.00002 0.00006 -0.00009 -0.00003 2.96356 R2 2.96323 0.00001 0.00001 0.00005 0.00006 2.96329 R3 3.90018 0.00003 0.00005 0.00008 0.00013 3.90031 R4 3.90113 0.00001 -0.00002 0.00006 0.00004 3.90117 R5 2.89820 -0.00002 0.00007 -0.00004 0.00003 2.89823 R6 2.89785 0.00003 0.00005 0.00004 0.00009 2.89794 R7 3.88431 0.00001 -0.00003 0.00000 -0.00002 3.88429 R8 3.88446 0.00000 0.00003 0.00004 0.00006 3.88452 R9 3.87485 -0.00001 -0.00006 -0.00002 -0.00007 3.87478 R10 3.87503 -0.00001 -0.00012 -0.00002 -0.00014 3.87488 R11 3.88417 0.00001 0.00008 0.00006 0.00014 3.88431 R12 3.88435 0.00001 0.00001 0.00003 0.00004 3.88439 A1 1.97450 -0.00002 -0.00017 -0.00001 -0.00017 1.97433 A2 1.91428 0.00000 0.00011 -0.00008 0.00004 1.91433 A3 1.91403 0.00001 0.00010 0.00002 0.00011 1.91414 A4 1.91361 0.00002 0.00014 0.00004 0.00019 1.91380 A5 1.91433 0.00000 -0.00004 0.00006 0.00002 1.91434 A6 1.82735 -0.00001 -0.00014 -0.00004 -0.00019 1.82717 A7 1.98493 -0.00002 0.00002 -0.00004 -0.00002 1.98491 A8 1.98428 0.00000 0.00002 0.00003 0.00004 1.98432 A9 1.94134 0.00000 -0.00007 0.00002 -0.00005 1.94129 A10 1.84602 0.00001 -0.00006 0.00002 -0.00003 1.84599 A11 1.84806 0.00001 0.00005 0.00002 0.00007 1.84813 A12 1.84818 0.00000 0.00004 -0.00005 -0.00001 1.84817 A13 1.94189 -0.00001 -0.00005 -0.00004 -0.00010 1.94179 A14 1.98485 0.00001 0.00015 0.00002 0.00016 1.98501 A15 1.98380 -0.00001 -0.00009 0.00002 -0.00006 1.98374 A16 1.84785 0.00000 -0.00002 0.00000 -0.00002 1.84783 A17 1.84824 0.00001 0.00001 0.00003 0.00004 1.84828 A18 1.84618 0.00000 0.00000 -0.00003 -0.00002 1.84616 A19 3.40319 0.00000 0.00061 -0.00029 0.00031 3.40350 A20 2.99028 0.00001 0.00009 -0.00032 -0.00024 2.99005 A21 3.14280 0.00000 0.00015 0.00045 0.00060 3.14340 A22 3.44880 0.00002 0.00080 0.00073 0.00153 3.45032 D1 -2.13981 0.00000 0.00015 -0.00114 -0.00099 -2.14079 D2 2.12013 0.00000 0.00039 -0.00125 -0.00086 2.11927 D3 -0.00985 0.00000 0.00026 -0.00125 -0.00100 -0.01084 D4 0.03750 0.00001 0.00035 -0.00115 -0.00080 0.03670 D5 -1.98574 0.00000 0.00058 -0.00126 -0.00068 -1.98642 D6 2.16747 0.00000 0.00045 -0.00126 -0.00081 2.16666 D7 1.96678 0.00000 0.00013 -0.00115 -0.00102 1.96576 D8 -0.05646 0.00000 0.00037 -0.00127 -0.00090 -0.05736 D9 -2.18644 -0.00001 0.00023 -0.00126 -0.00103 -2.18747 D10 0.03512 -0.00001 -0.00015 -0.00237 -0.00251 0.03260 D11 2.16416 -0.00001 -0.00021 -0.00233 -0.00254 2.16162 D12 -2.09454 -0.00001 -0.00028 -0.00253 -0.00282 -2.09736 D13 -2.14391 0.00000 -0.00018 -0.00212 -0.00230 -2.14621 D14 -0.01486 0.00000 -0.00024 -0.00209 -0.00233 -0.01719 D15 2.00962 0.00000 -0.00031 -0.00229 -0.00260 2.00702 D16 2.20913 0.00000 0.00004 -0.00198 -0.00194 2.20719 D17 -1.94501 0.00000 -0.00002 -0.00194 -0.00196 -1.94697 D18 0.07948 0.00000 -0.00010 -0.00214 -0.00224 0.07723 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.008429 0.001800 NO RMS Displacement 0.002187 0.001200 NO Predicted change in Energy=-4.626600D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.797749 0.391850 -0.298704 2 7 0 -0.374331 1.138758 -1.611049 3 7 0 -0.229469 -1.066953 -0.209806 4 17 0 -0.185633 1.476740 1.346971 5 17 0 -2.856901 0.345676 -0.158885 6 15 0 -0.178957 2.164231 -2.734615 7 15 0 0.124940 -2.496706 0.216682 8 17 0 0.729407 3.902383 -2.119243 9 17 0 -1.931658 2.740530 -3.640936 10 17 0 1.004960 1.410938 -4.229675 11 17 0 1.348019 -3.401054 -1.158375 12 17 0 1.122158 -2.601593 2.011001 13 17 0 -1.509223 -3.728092 0.412669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 N 1.568248 0.000000 3 N 1.568104 2.617179 0.000000 4 Cl 2.063958 2.983240 2.982591 0.000000 5 Cl 2.064410 2.983439 2.983540 3.268421 0.000000 6 P 3.075370 1.533678 4.100946 4.139086 4.136776 7 P 3.075830 4.099569 1.533523 4.142739 4.136612 8 Cl 4.239152 3.018961 5.409223 4.328474 5.418005 9 Cl 4.239405 3.018506 5.400650 5.433690 4.326209 10 Cl 4.443066 2.972160 4.880892 5.702704 5.711400 11 Cl 4.441787 4.876607 2.972588 5.694008 5.719992 12 Cl 4.240458 5.417468 3.018941 4.334058 5.406266 13 Cl 4.241010 5.391627 3.017765 5.451154 4.328798 6 7 8 9 10 6 P 0.000000 7 P 5.525111 0.000000 8 Cl 2.055476 6.838879 0.000000 9 Cl 2.055601 6.821983 3.278219 0.000000 10 Cl 2.050443 5.984498 3.276760 3.276912 0.000000 11 Cl 5.982357 2.050499 7.392303 7.391781 5.718902 12 Cl 6.850318 2.055487 7.714589 8.355146 7.420256 13 Cl 6.811349 2.055532 8.345430 7.645471 7.367640 11 12 13 11 Cl 0.000000 12 Cl 3.276446 0.000000 13 Cl 3.277036 3.278388 0.000000 Stoichiometry Cl8N2P3(1+) Framework group C1[X(Cl8N2P3)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000078 -0.900258 -0.002067 2 7 0 1.307741 -0.034571 -0.003893 3 7 0 -1.309434 -0.037644 -0.007133 4 17 0 0.002929 -2.167347 -1.631299 5 17 0 -0.000277 -2.155219 1.637098 6 15 0 2.762165 0.452064 -0.001164 7 15 0 -2.762946 0.451198 -0.001748 8 17 0 3.850056 -0.183597 -1.625174 9 17 0 3.828768 -0.141702 1.652708 10 17 0 2.859858 2.500018 -0.026778 11 17 0 -2.858932 2.498546 -0.062571 12 17 0 -3.864459 -0.211149 -1.605802 13 17 0 -3.816626 -0.112465 1.670751 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3694813 0.1359382 0.1276105 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 178 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 178 basis functions, 298 primitive gaussians, 183 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 942.2807013690 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3081 NPrTT= 10138 LenC2= 2900 LenP2D= 7241. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 178 RedAO= T NBF= 178 NBsUse= 178 1.00D-06 NBFU= 178 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 ints in memory in canonical form, NReq=145078581. SCF Done: E(RB3LYP) = -1253.07423286 A.U. after 7 cycles Convg = 0.5619D-08 -V/T = 2.0652 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3081 NPrTT= 10138 LenC2= 2900 LenP2D= 7241. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000004011 -0.000014604 -0.000028323 2 7 0.000004239 0.000020056 0.000005669 3 7 -0.000005142 0.000013575 -0.000018201 4 17 0.000010470 0.000016032 0.000018885 5 17 -0.000005595 -0.000001206 -0.000002753 6 15 -0.000022494 -0.000021511 0.000000824 7 15 -0.000000048 -0.000016605 0.000017759 8 17 0.000011170 0.000006202 0.000006979 9 17 0.000006672 -0.000006555 0.000004677 10 17 0.000004401 0.000002416 0.000001110 11 17 0.000002862 0.000000081 -0.000006122 12 17 -0.000004491 0.000002583 -0.000002035 13 17 0.000001966 -0.000000465 0.000001532 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028323 RMS 0.000011072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000026833 RMS 0.000007747 Search for a local minimum. Step number 32 out of a maximum of 62 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 24 25 26 27 28 29 30 31 32 DE= -4.84D-08 DEPred=-4.63D-08 R= 1.05D+00 Trust test= 1.05D+00 RLast= 7.83D-03 DXMaxT set to 1.56D+00 ITU= 0 0 0 0 1 1 1 1 1 1 0 -1 1 -1 1 -1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00009 0.00109 0.00442 0.00612 0.01467 Eigenvalues --- 0.01638 0.04830 0.06539 0.07558 0.08926 Eigenvalues --- 0.09012 0.09867 0.15508 0.17931 0.20180 Eigenvalues --- 0.21754 0.22665 0.24384 0.25255 0.25634 Eigenvalues --- 0.26060 0.28576 0.29367 0.29760 0.30360 Eigenvalues --- 0.30412 0.30676 0.31340 0.31721 0.44858 Eigenvalues --- 0.51435 0.65105 0.72895 Eigenvalue 1 is 9.20D-05 Eigenvector: D10 D11 D16 D13 D12 1 0.28431 0.27621 0.27529 0.27119 0.26811 D17 D14 D18 D15 D3 1 0.26719 0.26309 0.25909 0.25499 0.20468 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda=-6.99591597D-09. DidBck=F Rises=F RFO-DIIS coefs: 2.32566 -1.61903 0.13661 0.32352 -0.16675 Iteration 1 RMS(Cart)= 0.00373969 RMS(Int)= 0.00000572 Iteration 2 RMS(Cart)= 0.00000689 RMS(Int)= 0.00000133 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000133 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.96356 -0.00001 -0.00010 0.00001 -0.00009 2.96347 R2 2.96329 0.00000 0.00007 0.00001 0.00007 2.96336 R3 3.90031 0.00003 0.00013 0.00005 0.00018 3.90050 R4 3.90117 0.00001 0.00005 -0.00004 0.00001 3.90118 R5 2.89823 -0.00002 -0.00003 -0.00004 -0.00007 2.89816 R6 2.89794 0.00002 0.00006 0.00006 0.00012 2.89806 R7 3.88429 0.00001 -0.00001 0.00002 0.00001 3.88429 R8 3.88452 -0.00001 0.00007 -0.00009 -0.00002 3.88450 R9 3.87478 0.00000 -0.00004 0.00003 -0.00002 3.87476 R10 3.87488 0.00001 -0.00008 -0.00003 -0.00011 3.87477 R11 3.88431 0.00000 0.00012 -0.00003 0.00009 3.88440 R12 3.88439 0.00000 0.00004 -0.00001 0.00004 3.88443 A1 1.97433 0.00000 -0.00007 -0.00001 -0.00008 1.97424 A2 1.91433 -0.00001 -0.00002 -0.00004 -0.00006 1.91427 A3 1.91414 0.00000 0.00004 0.00001 0.00005 1.91419 A4 1.91380 0.00000 0.00013 0.00007 0.00019 1.91399 A5 1.91434 0.00000 0.00001 -0.00005 -0.00004 1.91430 A6 1.82717 0.00000 -0.00008 0.00003 -0.00005 1.82712 A7 1.98491 -0.00001 -0.00004 -0.00004 -0.00008 1.98483 A8 1.98432 -0.00001 0.00005 -0.00012 -0.00008 1.98425 A9 1.94129 0.00001 0.00000 0.00009 0.00009 1.94138 A10 1.84599 0.00001 0.00002 0.00004 0.00006 1.84605 A11 1.84813 0.00000 0.00005 -0.00006 -0.00001 1.84812 A12 1.84817 0.00000 -0.00008 0.00010 0.00003 1.84820 A13 1.94179 -0.00001 -0.00007 -0.00009 -0.00017 1.94163 A14 1.98501 -0.00001 0.00010 -0.00003 0.00007 1.98508 A15 1.98374 0.00001 -0.00002 0.00006 0.00004 1.98378 A16 1.84783 0.00001 -0.00001 0.00006 0.00004 1.84788 A17 1.84828 0.00000 0.00004 0.00001 0.00005 1.84833 A18 1.84616 0.00000 -0.00004 0.00000 -0.00004 1.84612 A19 3.40350 0.00000 -0.00015 -0.00048 -0.00063 3.40287 A20 2.99005 0.00000 -0.00025 -0.00025 -0.00050 2.98955 A21 3.14340 0.00000 0.00052 -0.00010 0.00042 3.14383 A22 3.45032 0.00001 0.00143 0.00047 0.00190 3.45222 D1 -2.14079 0.00000 -0.00141 -0.00095 -0.00237 -2.14316 D2 2.11927 0.00000 -0.00149 -0.00105 -0.00254 2.11673 D3 -0.01084 0.00000 -0.00149 -0.00106 -0.00255 -0.01339 D4 0.03670 0.00000 -0.00129 -0.00085 -0.00214 0.03456 D5 -1.98642 0.00000 -0.00137 -0.00096 -0.00232 -1.98874 D6 2.16666 0.00000 -0.00137 -0.00096 -0.00233 2.16433 D7 1.96576 0.00000 -0.00135 -0.00072 -0.00207 1.96369 D8 -0.05736 0.00000 -0.00142 -0.00082 -0.00224 -0.05960 D9 -2.18747 0.00000 -0.00142 -0.00083 -0.00225 -2.18972 D10 0.03260 0.00000 -0.00308 -0.00120 -0.00428 0.02832 D11 2.16162 0.00000 -0.00312 -0.00117 -0.00429 2.15733 D12 -2.09736 -0.00001 -0.00341 -0.00128 -0.00469 -2.10204 D13 -2.14621 0.00000 -0.00276 -0.00112 -0.00389 -2.15009 D14 -0.01719 0.00000 -0.00280 -0.00109 -0.00389 -0.02108 D15 2.00702 0.00000 -0.00309 -0.00120 -0.00429 2.00272 D16 2.20719 0.00000 -0.00250 -0.00107 -0.00357 2.20362 D17 -1.94697 0.00000 -0.00254 -0.00104 -0.00358 -1.95056 D18 0.07723 0.00000 -0.00283 -0.00115 -0.00398 0.07325 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.013062 0.001800 NO RMS Displacement 0.003740 0.001200 NO Predicted change in Energy=-3.506671D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.798229 0.391350 -0.299368 2 7 0 -0.374274 1.139314 -1.610882 3 7 0 -0.230252 -1.067687 -0.211733 4 17 0 -0.186482 1.474891 1.347456 5 17 0 -2.857431 0.345369 -0.160157 6 15 0 -0.178341 2.164862 -2.734234 7 15 0 0.124600 -2.496913 0.216384 8 17 0 0.726520 3.904313 -2.117361 9 17 0 -1.930309 2.738538 -3.643601 10 17 0 1.009264 1.413157 -4.227156 11 17 0 1.342953 -3.404261 -1.160800 12 17 0 1.127201 -2.599192 2.007907 13 17 0 -1.509659 -3.727034 0.419581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 N 1.568202 0.000000 3 N 1.568142 2.617101 0.000000 4 Cl 2.064055 2.983227 2.982899 0.000000 5 Cl 2.064414 2.983458 2.983531 3.268438 0.000000 6 P 3.075416 1.533642 4.100620 4.139604 4.136902 7 P 3.075659 4.099991 1.533587 4.141415 4.136769 8 Cl 4.239206 3.018855 5.409956 4.329044 5.416774 9 Cl 4.239669 3.018395 5.399562 5.435843 4.326800 10 Cl 4.442819 2.972214 4.880022 5.701747 5.712441 11 Cl 4.442228 4.878065 2.972419 5.695317 5.718762 12 Cl 4.239592 5.415394 3.019104 4.331294 5.408164 13 Cl 4.240767 5.393814 3.017874 5.447180 4.328632 6 7 8 9 10 6 P 0.000000 7 P 5.525402 0.000000 8 Cl 2.055479 6.839910 0.000000 9 Cl 2.055589 6.821443 3.278290 0.000000 10 Cl 2.050434 5.984674 3.276742 3.276929 0.000000 11 Cl 5.983741 2.050439 7.396637 7.390029 5.720262 12 Cl 6.847522 2.055535 7.711936 8.353399 7.415448 13 Cl 6.814206 2.055551 8.347097 7.647877 7.372836 11 12 13 11 Cl 0.000000 12 Cl 3.276491 0.000000 13 Cl 3.277069 3.278389 0.000000 Stoichiometry Cl8N2P3(1+) Framework group C1[X(Cl8N2P3)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000054 -0.899804 -0.001803 2 7 0 1.308164 -0.034874 -0.003900 3 7 0 -1.308936 -0.036324 -0.005558 4 17 0 0.001451 -2.166120 -1.631762 5 17 0 -0.000169 -2.155689 1.636659 6 15 0 2.762519 0.451849 -0.001100 7 15 0 -2.762883 0.451439 -0.001374 8 17 0 3.851193 -0.186210 -1.623649 9 17 0 3.828157 -0.139550 1.654228 10 17 0 2.860278 2.499753 -0.029682 11 17 0 -2.859929 2.498884 -0.054777 12 17 0 -3.860707 -0.205666 -1.610169 13 17 0 -3.819683 -0.119160 1.666822 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3695166 0.1359277 0.1276062 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 178 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 178 basis functions, 298 primitive gaussians, 183 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 942.2792835646 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3081 NPrTT= 10138 LenC2= 2900 LenP2D= 7241. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 178 RedAO= T NBF= 178 NBsUse= 178 1.00D-06 NBFU= 178 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 ints in memory in canonical form, NReq=145078581. SCF Done: E(RB3LYP) = -1253.07423290 A.U. after 8 cycles Convg = 0.4636D-08 -V/T = 2.0652 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3081 NPrTT= 10138 LenC2= 2900 LenP2D= 7241. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000010312 -0.000013775 -0.000010985 2 7 0.000000984 0.000011128 0.000006765 3 7 0.000008668 -0.000001035 0.000004689 4 17 0.000007393 0.000003653 0.000003028 5 17 -0.000001688 -0.000001058 -0.000003752 6 15 -0.000019355 -0.000004201 -0.000000827 7 15 -0.000015813 0.000003651 0.000019315 8 17 0.000008314 0.000007115 0.000001125 9 17 0.000008664 -0.000004725 0.000003950 10 17 0.000005916 0.000000922 -0.000003228 11 17 0.000005577 -0.000005935 -0.000011381 12 17 -0.000006910 0.000004292 -0.000007562 13 17 0.000008560 -0.000000032 -0.000001138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019355 RMS 0.000007981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000014399 RMS 0.000005723 Search for a local minimum. Step number 33 out of a maximum of 62 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 24 25 26 27 28 29 30 31 32 33 DE= -3.52D-08 DEPred=-3.51D-08 R= 1.00D+00 Trust test= 1.00D+00 RLast= 1.42D-02 DXMaxT set to 1.56D+00 ITU= 0 0 0 0 0 1 1 1 1 1 1 0 -1 1 -1 1 -1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00007 0.00107 0.00374 0.00555 0.01550 Eigenvalues --- 0.01579 0.05030 0.06549 0.07505 0.08899 Eigenvalues --- 0.09046 0.09702 0.15539 0.17788 0.20200 Eigenvalues --- 0.21352 0.22558 0.23966 0.25179 0.25527 Eigenvalues --- 0.26940 0.27531 0.29304 0.29823 0.30382 Eigenvalues --- 0.30416 0.30686 0.31190 0.33034 0.45133 Eigenvalues --- 0.51863 0.65565 0.72753 Eigenvalue 1 is 6.89D-05 Eigenvector: D10 D11 D12 D16 D13 1 0.28981 0.28300 0.28145 0.27398 0.27343 D17 D14 D18 D15 D3 1 0.26717 0.26663 0.26562 0.26508 0.19977 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 29 RFO step: Lambda=-3.39312971D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.78009 -0.92373 -0.07894 0.20054 0.02204 Iteration 1 RMS(Cart)= 0.00472696 RMS(Int)= 0.00000869 Iteration 2 RMS(Cart)= 0.00000951 RMS(Int)= 0.00000033 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.96347 0.00000 -0.00008 0.00001 -0.00007 2.96341 R2 2.96336 0.00000 0.00003 0.00002 0.00004 2.96340 R3 3.90050 0.00001 0.00012 0.00000 0.00012 3.90062 R4 3.90118 0.00000 0.00002 -0.00002 0.00001 3.90119 R5 2.89816 0.00000 -0.00008 0.00003 -0.00005 2.89811 R6 2.89806 0.00000 0.00006 -0.00002 0.00005 2.89811 R7 3.88429 0.00001 0.00004 0.00001 0.00005 3.88435 R8 3.88450 -0.00001 -0.00005 -0.00002 -0.00007 3.88443 R9 3.87476 0.00001 0.00001 0.00002 0.00003 3.87479 R10 3.87477 0.00001 -0.00001 0.00003 0.00002 3.87478 R11 3.88440 -0.00001 0.00000 -0.00001 -0.00001 3.88439 R12 3.88443 -0.00001 0.00002 -0.00003 -0.00001 3.88442 A1 1.97424 0.00001 0.00002 0.00002 0.00004 1.97429 A2 1.91427 -0.00001 -0.00012 -0.00001 -0.00014 1.91413 A3 1.91419 0.00000 0.00002 0.00000 0.00003 1.91421 A4 1.91399 0.00000 0.00006 0.00000 0.00006 1.91405 A5 1.91430 0.00000 -0.00001 -0.00003 -0.00004 1.91427 A6 1.82712 0.00001 0.00002 0.00002 0.00004 1.82716 A7 1.98483 0.00000 -0.00007 0.00007 0.00000 1.98483 A8 1.98425 0.00000 -0.00009 -0.00002 -0.00011 1.98414 A9 1.94138 0.00000 0.00009 0.00000 0.00009 1.94147 A10 1.84605 0.00000 0.00008 -0.00001 0.00007 1.84612 A11 1.84812 -0.00001 -0.00004 -0.00003 -0.00007 1.84805 A12 1.84820 0.00000 0.00004 -0.00003 0.00002 1.84821 A13 1.94163 0.00000 -0.00008 -0.00001 -0.00009 1.94154 A14 1.98508 -0.00001 -0.00007 -0.00002 -0.00008 1.98500 A15 1.98378 0.00001 0.00008 0.00006 0.00014 1.98393 A16 1.84788 0.00001 0.00006 0.00001 0.00007 1.84795 A17 1.84833 -0.00001 0.00003 -0.00005 -0.00002 1.84831 A18 1.84612 0.00000 -0.00002 0.00000 -0.00002 1.84610 A19 3.40287 0.00000 -0.00061 -0.00008 -0.00069 3.40219 A20 2.98955 0.00000 -0.00039 -0.00013 -0.00052 2.98902 A21 3.14383 0.00000 0.00055 0.00064 0.00119 3.14501 A22 3.45222 0.00000 0.00054 -0.00005 0.00049 3.45271 D1 -2.14316 0.00000 -0.00239 -0.00053 -0.00291 -2.14607 D2 2.11673 0.00000 -0.00258 -0.00057 -0.00315 2.11358 D3 -0.01339 0.00000 -0.00262 -0.00061 -0.00323 -0.01662 D4 0.03456 0.00000 -0.00232 -0.00058 -0.00290 0.03166 D5 -1.98874 0.00000 -0.00251 -0.00062 -0.00313 -1.99187 D6 2.16433 0.00000 -0.00255 -0.00067 -0.00322 2.16111 D7 1.96369 0.00000 -0.00220 -0.00054 -0.00274 1.96095 D8 -0.05960 0.00000 -0.00239 -0.00059 -0.00298 -0.06258 D9 -2.18972 0.00000 -0.00243 -0.00063 -0.00306 -2.19279 D10 0.02832 0.00000 -0.00387 -0.00145 -0.00532 0.02301 D11 2.15733 0.00000 -0.00381 -0.00140 -0.00521 2.15213 D12 -2.10204 0.00000 -0.00400 -0.00138 -0.00538 -2.10742 D13 -2.15009 0.00000 -0.00351 -0.00137 -0.00488 -2.15498 D14 -0.02108 0.00000 -0.00346 -0.00132 -0.00477 -0.02586 D15 2.00272 0.00000 -0.00364 -0.00130 -0.00494 1.99778 D16 2.20362 0.00000 -0.00343 -0.00137 -0.00480 2.19882 D17 -1.95056 0.00000 -0.00337 -0.00132 -0.00469 -1.95525 D18 0.07325 0.00000 -0.00356 -0.00130 -0.00486 0.06839 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.015328 0.001800 NO RMS Displacement 0.004727 0.001200 NO Predicted change in Energy=-1.723305D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.798934 0.391017 -0.299751 2 7 0 -0.374331 1.139864 -1.610511 3 7 0 -0.231208 -1.068188 -0.212875 4 17 0 -0.187635 1.473517 1.348002 5 17 0 -2.858202 0.345186 -0.161400 6 15 0 -0.177538 2.165352 -2.733731 7 15 0 0.124145 -2.497088 0.216004 8 17 0 0.722548 3.906741 -2.115247 9 17 0 -1.928398 2.735262 -3.647509 10 17 0 1.015198 1.415507 -4.223516 11 17 0 1.336216 -3.407417 -1.164763 12 17 0 1.133854 -2.597327 2.003641 13 17 0 -1.510153 -3.725719 0.427693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 N 1.568168 0.000000 3 N 1.568165 2.617129 0.000000 4 Cl 2.064118 2.983116 2.983036 0.000000 5 Cl 2.064419 2.983462 2.983516 3.268540 0.000000 6 P 3.075492 1.533615 4.100411 4.139961 4.137131 7 P 3.075586 4.100250 1.533613 4.140571 4.137070 8 Cl 4.239251 3.018859 5.410969 4.329331 5.415160 9 Cl 4.240124 3.018241 5.398462 5.438510 4.327812 10 Cl 4.442588 2.972300 4.879294 5.700175 5.713983 11 Cl 4.442434 4.878774 2.972357 5.697336 5.716810 12 Cl 4.239279 5.413254 3.019041 4.329893 5.411312 13 Cl 4.240580 5.396134 3.018029 5.443168 4.328572 6 7 8 9 10 6 P 0.000000 7 P 5.525422 0.000000 8 Cl 2.055508 6.841187 0.000000 9 Cl 2.055553 6.820348 3.278369 0.000000 10 Cl 2.050451 5.984289 3.276689 3.276934 0.000000 11 Cl 5.984051 2.050448 7.401144 7.386084 5.720107 12 Cl 6.844381 2.055530 7.709560 8.351610 7.409075 13 Cl 6.817270 2.055548 8.349008 7.650259 7.378573 11 12 13 11 Cl 0.000000 12 Cl 3.276581 0.000000 13 Cl 3.277049 3.278362 0.000000 Stoichiometry Cl8N2P3(1+) Framework group C1[X(Cl8N2P3)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000025 -0.899799 -0.001563 2 7 0 1.308460 -0.035426 -0.003825 3 7 0 -1.308668 -0.035823 -0.004392 4 17 0 0.000481 -2.165349 -1.632197 5 17 0 -0.000076 -2.156433 1.636331 6 15 0 2.762657 0.451686 -0.001005 7 15 0 -2.762765 0.451580 -0.001097 8 17 0 3.852789 -0.189821 -1.621250 9 17 0 3.826954 -0.135694 1.656570 10 17 0 2.860084 2.499551 -0.034270 11 17 0 -2.860012 2.499247 -0.045136 12 17 0 -3.856764 -0.198283 -1.615423 13 17 0 -3.823298 -0.126938 1.661991 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3695129 0.1359273 0.1276066 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 178 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 178 basis functions, 298 primitive gaussians, 183 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 942.2776730026 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3081 NPrTT= 10138 LenC2= 2900 LenP2D= 7241. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 178 RedAO= T NBF= 178 NBsUse= 178 1.00D-06 NBFU= 178 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 ints in memory in canonical form, NReq=145078581. SCF Done: E(RB3LYP) = -1253.07423290 A.U. after 7 cycles Convg = 0.9830D-08 -V/T = 2.0652 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3081 NPrTT= 10138 LenC2= 2900 LenP2D= 7241. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000009209 -0.000008190 0.000008164 2 7 0.000001347 0.000003210 -0.000000523 3 7 0.000006489 -0.000002367 0.000005900 4 17 -0.000000695 -0.000003773 -0.000004427 5 17 0.000006856 -0.000001230 -0.000002651 6 15 -0.000007204 0.000004950 0.000000083 7 15 -0.000014034 0.000009477 0.000010024 8 17 0.000000464 0.000001535 -0.000002526 9 17 0.000005193 -0.000000614 0.000002296 10 17 0.000004229 -0.000000702 -0.000003470 11 17 0.000002252 -0.000004579 -0.000006103 12 17 -0.000003362 0.000002000 -0.000004434 13 17 0.000007673 0.000000282 -0.000002334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014034 RMS 0.000005315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000010476 RMS 0.000004151 Search for a local minimum. Step number 34 out of a maximum of 62 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 24 25 26 27 28 29 30 31 32 33 34 DE= -5.28D-09 DEPred=-1.72D-08 R= 3.07D-01 Trust test= 3.07D-01 RLast= 1.76D-02 DXMaxT set to 1.56D+00 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 0 -1 1 -1 1 -1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00005 0.00109 0.00347 0.00567 0.01408 Eigenvalues --- 0.01662 0.04922 0.06347 0.07473 0.08836 Eigenvalues --- 0.09028 0.09513 0.15464 0.17894 0.20238 Eigenvalues --- 0.21000 0.22487 0.23258 0.24937 0.25332 Eigenvalues --- 0.25971 0.28092 0.29404 0.29815 0.30410 Eigenvalues --- 0.30433 0.30681 0.30752 0.32209 0.45729 Eigenvalues --- 0.51998 0.65424 0.76710 Eigenvalue 1 is 5.37D-05 Eigenvector: D10 D11 D12 D16 D13 1 0.29245 0.28418 0.28376 0.27604 0.27562 D17 D18 D14 D15 D3 1 0.26777 0.26736 0.26735 0.26694 0.19702 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 31 30 RFO step: Lambda=-1.42529464D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.78028 -1.09403 0.26564 0.13597 -0.08785 Iteration 1 RMS(Cart)= 0.00278776 RMS(Int)= 0.00000299 Iteration 2 RMS(Cart)= 0.00000322 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.96341 0.00001 -0.00002 0.00001 -0.00001 2.96340 R2 2.96340 0.00000 0.00001 -0.00001 0.00001 2.96341 R3 3.90062 -0.00001 0.00003 -0.00002 0.00002 3.90064 R4 3.90119 -0.00001 -0.00001 -0.00002 -0.00002 3.90116 R5 2.89811 0.00001 -0.00001 0.00000 -0.00001 2.89810 R6 2.89811 -0.00001 0.00000 0.00000 0.00000 2.89811 R7 3.88435 0.00000 0.00003 -0.00001 0.00002 3.88437 R8 3.88443 -0.00001 -0.00004 0.00000 -0.00004 3.88439 R9 3.87479 0.00001 0.00003 0.00001 0.00004 3.87483 R10 3.87478 0.00001 0.00004 0.00001 0.00005 3.87483 R11 3.88439 -0.00001 -0.00002 -0.00001 -0.00003 3.88436 R12 3.88442 -0.00001 -0.00002 -0.00001 -0.00002 3.88440 A1 1.97429 0.00001 0.00005 -0.00001 0.00003 1.97432 A2 1.91413 0.00000 -0.00006 0.00000 -0.00007 1.91406 A3 1.91421 0.00000 0.00000 0.00001 0.00001 1.91423 A4 1.91405 0.00000 0.00000 0.00001 0.00001 1.91407 A5 1.91427 0.00000 -0.00003 0.00000 -0.00003 1.91424 A6 1.82716 0.00000 0.00005 -0.00001 0.00003 1.82719 A7 1.98483 0.00001 0.00003 0.00000 0.00004 1.98487 A8 1.98414 0.00000 -0.00005 0.00000 -0.00006 1.98409 A9 1.94147 0.00000 0.00004 0.00000 0.00004 1.94151 A10 1.84612 0.00000 0.00003 -0.00002 0.00000 1.84612 A11 1.84805 -0.00001 -0.00005 0.00000 -0.00004 1.84800 A12 1.84821 0.00000 0.00000 0.00002 0.00002 1.84823 A13 1.94154 0.00000 -0.00002 -0.00001 -0.00003 1.94151 A14 1.98500 -0.00001 -0.00006 -0.00002 -0.00008 1.98492 A15 1.98393 0.00001 0.00009 0.00003 0.00011 1.98404 A16 1.84795 0.00000 0.00003 0.00001 0.00004 1.84799 A17 1.84831 -0.00001 -0.00003 -0.00002 -0.00006 1.84826 A18 1.84610 0.00000 0.00000 0.00001 0.00001 1.84611 A19 3.40219 0.00000 -0.00030 -0.00001 -0.00032 3.40187 A20 2.98902 0.00000 -0.00021 -0.00016 -0.00037 2.98865 A21 3.14501 0.00000 0.00068 -0.00009 0.00060 3.14561 A22 3.45271 0.00000 -0.00007 -0.00008 -0.00015 3.45256 D1 -2.14607 0.00000 -0.00133 -0.00046 -0.00179 -2.14786 D2 2.11358 0.00000 -0.00144 -0.00043 -0.00188 2.11170 D3 -0.01662 0.00000 -0.00149 -0.00044 -0.00193 -0.01856 D4 0.03166 0.00000 -0.00136 -0.00040 -0.00176 0.02990 D5 -1.99187 0.00000 -0.00147 -0.00038 -0.00185 -1.99372 D6 2.16111 0.00000 -0.00152 -0.00039 -0.00190 2.15921 D7 1.96095 0.00000 -0.00126 -0.00041 -0.00167 1.95928 D8 -0.06258 0.00000 -0.00138 -0.00038 -0.00176 -0.06434 D9 -2.19279 0.00000 -0.00142 -0.00039 -0.00181 -2.19460 D10 0.02301 0.00000 -0.00248 -0.00063 -0.00311 0.01989 D11 2.15213 0.00000 -0.00242 -0.00056 -0.00298 2.14915 D12 -2.10742 0.00000 -0.00243 -0.00057 -0.00300 -2.11042 D13 -2.15498 0.00000 -0.00230 -0.00064 -0.00294 -2.15791 D14 -0.02586 0.00000 -0.00223 -0.00058 -0.00281 -0.02866 D15 1.99778 0.00000 -0.00225 -0.00058 -0.00283 1.99495 D16 2.19882 0.00000 -0.00231 -0.00062 -0.00293 2.19589 D17 -1.95525 0.00000 -0.00225 -0.00055 -0.00280 -1.95805 D18 0.06839 0.00000 -0.00227 -0.00056 -0.00282 0.06557 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.008564 0.001800 NO RMS Displacement 0.002788 0.001200 NO Predicted change in Energy=-4.840451D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.799261 0.390908 -0.299852 2 7 0 -0.374237 1.140170 -1.610233 3 7 0 -0.231642 -1.068358 -0.213242 4 17 0 -0.188345 1.472929 1.348369 5 17 0 -2.858557 0.345086 -0.162114 6 15 0 -0.177057 2.165587 -2.733439 7 15 0 0.123858 -2.497175 0.215798 8 17 0 0.719989 3.908283 -2.114184 9 17 0 -1.927317 2.733038 -3.649844 10 17 0 1.018788 1.416858 -4.221320 11 17 0 1.332138 -3.409162 -1.167234 12 17 0 1.137732 -2.596612 2.001102 13 17 0 -1.510526 -3.724843 0.432225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 N 1.568164 0.000000 3 N 1.568168 2.617158 0.000000 4 Cl 2.064127 2.983054 2.983059 0.000000 5 Cl 2.064406 2.983463 2.983475 3.268581 0.000000 6 P 3.075544 1.533608 4.100339 4.140177 4.137194 7 P 3.075559 4.100337 1.533614 4.140279 4.137156 8 Cl 4.239322 3.018898 5.411667 4.329584 5.414143 9 Cl 4.240346 3.018161 5.397792 5.440040 4.328254 10 Cl 4.442498 2.972348 4.878992 5.699276 5.714862 11 Cl 4.442492 4.878974 2.972351 5.698678 5.715467 12 Cl 4.239293 5.412147 3.018950 4.329631 5.413263 13 Cl 4.240429 5.397327 3.018125 5.440984 4.328365 6 7 8 9 10 6 P 0.000000 7 P 5.525387 0.000000 8 Cl 2.055519 6.842081 0.000000 9 Cl 2.055531 6.819504 3.278366 0.000000 10 Cl 2.050471 5.984026 3.276660 3.276957 0.000000 11 Cl 5.984020 2.050472 7.403813 7.383361 5.719799 12 Cl 6.842740 2.055514 7.708680 8.350622 7.405445 13 Cl 6.818851 2.055535 8.350090 7.651223 7.381733 11 12 13 11 Cl 0.000000 12 Cl 3.276642 0.000000 13 Cl 3.276989 3.278346 0.000000 Stoichiometry Cl8N2P3(1+) Framework group C1[X(Cl8N2P3)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000005 -0.899879 -0.001488 2 7 0 1.308575 -0.035717 -0.003918 3 7 0 -1.308583 -0.035737 -0.004020 4 17 0 0.000082 -2.165255 -1.632269 5 17 0 -0.000038 -2.156628 1.636301 6 15 0 2.762688 0.451620 -0.001002 7 15 0 -2.762698 0.451614 -0.001027 8 17 0 3.853934 -0.192197 -1.619594 9 17 0 3.826003 -0.133088 1.658120 10 17 0 2.859895 2.499462 -0.037392 11 17 0 -2.859903 2.499416 -0.039702 12 17 0 -3.854745 -0.194008 -1.618353 13 17 0 -3.825220 -0.131240 1.659260 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3695067 0.1359287 0.1276072 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 178 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 178 basis functions, 298 primitive gaussians, 183 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 942.2773704569 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3081 NPrTT= 10138 LenC2= 2900 LenP2D= 7241. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 178 RedAO= T NBF= 178 NBsUse= 178 1.00D-06 NBFU= 178 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 ints in memory in canonical form, NReq=145078581. SCF Done: E(RB3LYP) = -1253.07423290 A.U. after 7 cycles Convg = 0.4442D-08 -V/T = 2.0652 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3081 NPrTT= 10138 LenC2= 2900 LenP2D= 7241. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000004765 -0.000000118 0.000006719 2 7 0.000001198 -0.000000375 -0.000000476 3 7 0.000003439 -0.000001809 0.000002685 4 17 -0.000003662 -0.000004164 -0.000004794 5 17 0.000005850 -0.000000400 -0.000001407 6 15 0.000000324 0.000003876 0.000002068 7 15 -0.000004710 0.000005245 0.000000907 8 17 -0.000001817 -0.000001473 -0.000002183 9 17 0.000001290 0.000000514 -0.000000214 10 17 0.000000883 -0.000000201 -0.000001037 11 17 0.000000016 -0.000000906 -0.000000424 12 17 -0.000000634 0.000000083 -0.000000981 13 17 0.000002586 -0.000000272 -0.000000863 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006719 RMS 0.000002660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000006892 RMS 0.000002073 Search for a local minimum. Step number 35 out of a maximum of 62 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 24 25 26 27 28 29 30 31 32 33 34 35 DE= 4.58D-10 DEPred=-4.84D-09 R=-9.47D-02 Trust test=-9.47D-02 RLast= 1.03D-02 DXMaxT set to 7.78D-01 ITU= -1 0 0 0 0 0 0 1 1 1 1 1 1 0 -1 1 -1 1 -1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00004 0.00107 0.00337 0.00582 0.01259 Eigenvalues --- 0.01658 0.05013 0.06340 0.07510 0.08868 Eigenvalues --- 0.08958 0.09582 0.15392 0.17895 0.20182 Eigenvalues --- 0.21055 0.22646 0.23038 0.24511 0.25254 Eigenvalues --- 0.25732 0.28088 0.28721 0.29644 0.29990 Eigenvalues --- 0.30420 0.30473 0.30691 0.31531 0.45359 Eigenvalues --- 0.51754 0.64959 0.75312 Eigenvalue 1 is 4.09D-05 Eigenvector: D10 D11 D12 D13 D16 1 0.29697 0.28625 0.28602 0.28250 0.28201 D14 D15 D17 D18 D3 1 0.27178 0.27155 0.27129 0.27106 0.19039 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 33 32 31 RFO step: Lambda=-4.18314105D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.94909 -1.16439 0.15672 0.16074 -0.10215 Iteration 1 RMS(Cart)= 0.00187945 RMS(Int)= 0.00000136 Iteration 2 RMS(Cart)= 0.00000147 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.96340 0.00000 0.00001 -0.00001 0.00000 2.96340 R2 2.96341 0.00000 0.00000 0.00001 0.00000 2.96341 R3 3.90064 -0.00001 -0.00001 -0.00002 -0.00003 3.90061 R4 3.90116 -0.00001 -0.00002 -0.00001 -0.00003 3.90113 R5 2.89810 0.00000 0.00000 0.00000 0.00000 2.89810 R6 2.89811 0.00000 -0.00001 0.00000 -0.00001 2.89810 R7 3.88437 0.00000 0.00001 -0.00001 0.00000 3.88437 R8 3.88439 0.00000 -0.00002 0.00000 -0.00001 3.88438 R9 3.87483 0.00000 0.00002 0.00000 0.00002 3.87485 R10 3.87483 0.00000 0.00003 -0.00001 0.00003 3.87486 R11 3.88436 0.00000 -0.00002 0.00000 -0.00002 3.88434 R12 3.88440 0.00000 -0.00002 0.00001 -0.00001 3.88438 A1 1.97432 0.00000 0.00001 0.00000 0.00001 1.97433 A2 1.91406 0.00000 -0.00002 0.00001 -0.00002 1.91405 A3 1.91423 0.00000 0.00002 -0.00001 0.00001 1.91424 A4 1.91407 0.00000 0.00001 0.00000 0.00001 1.91408 A5 1.91424 0.00000 -0.00002 0.00000 -0.00002 1.91422 A6 1.82719 0.00000 0.00001 0.00000 0.00001 1.82720 A7 1.98487 0.00000 0.00004 0.00001 0.00004 1.98491 A8 1.98409 0.00000 -0.00002 -0.00001 -0.00003 1.98406 A9 1.94151 0.00000 0.00000 0.00000 0.00000 1.94151 A10 1.84612 0.00000 -0.00002 0.00001 -0.00001 1.84611 A11 1.84800 0.00000 -0.00002 0.00000 -0.00002 1.84798 A12 1.84823 0.00000 0.00001 -0.00001 0.00001 1.84824 A13 1.94151 0.00000 -0.00001 0.00000 -0.00001 1.94150 A14 1.98492 0.00000 -0.00005 -0.00001 -0.00005 1.98487 A15 1.98404 0.00000 0.00007 0.00001 0.00008 1.98412 A16 1.84799 0.00000 0.00002 0.00000 0.00002 1.84801 A17 1.84826 0.00000 -0.00005 0.00001 -0.00004 1.84822 A18 1.84611 0.00000 0.00001 -0.00001 0.00000 1.84611 A19 3.40187 0.00000 -0.00008 -0.00002 -0.00010 3.40177 A20 2.98865 0.00000 -0.00023 -0.00008 -0.00031 2.98834 A21 3.14561 0.00000 0.00035 0.00001 0.00036 3.14597 A22 3.45256 0.00000 -0.00020 -0.00008 -0.00028 3.45228 D1 -2.14786 0.00000 -0.00103 -0.00009 -0.00113 -2.14899 D2 2.11170 0.00000 -0.00104 -0.00011 -0.00115 2.11055 D3 -0.01856 0.00000 -0.00109 -0.00009 -0.00118 -0.01974 D4 0.02990 0.00000 -0.00100 -0.00008 -0.00109 0.02882 D5 -1.99372 0.00000 -0.00102 -0.00010 -0.00111 -1.99483 D6 2.15921 0.00000 -0.00106 -0.00008 -0.00114 2.15806 D7 1.95928 0.00000 -0.00098 -0.00008 -0.00106 1.95822 D8 -0.06434 0.00000 -0.00099 -0.00009 -0.00108 -0.06543 D9 -2.19460 0.00000 -0.00103 -0.00008 -0.00111 -2.19571 D10 0.01989 0.00000 -0.00181 -0.00034 -0.00215 0.01775 D11 2.14915 0.00000 -0.00172 -0.00031 -0.00203 2.14712 D12 -2.11042 0.00000 -0.00170 -0.00032 -0.00202 -2.11244 D13 -2.15791 0.00000 -0.00174 -0.00035 -0.00209 -2.16001 D14 -0.02866 0.00000 -0.00165 -0.00032 -0.00197 -0.03063 D15 1.99495 0.00000 -0.00163 -0.00033 -0.00196 1.99299 D16 2.19589 0.00000 -0.00174 -0.00035 -0.00209 2.19380 D17 -1.95805 0.00000 -0.00164 -0.00032 -0.00197 -1.96001 D18 0.06557 0.00000 -0.00163 -0.00033 -0.00196 0.06361 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.005803 0.001800 NO RMS Displacement 0.001879 0.001200 NO Predicted change in Energy=-1.841817D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.799456 0.390842 -0.299919 2 7 0 -0.374102 1.140319 -1.610072 3 7 0 -0.231850 -1.068436 -0.213385 4 17 0 -0.188970 1.472629 1.348599 5 17 0 -2.858770 0.344953 -0.162712 6 15 0 -0.176718 2.165742 -2.733237 7 15 0 0.123684 -2.497229 0.215691 8 17 0 0.718279 3.909306 -2.113467 9 17 0 -1.926608 2.731564 -3.651337 10 17 0 1.021149 1.417798 -4.219901 11 17 0 1.329333 -3.410346 -1.168910 12 17 0 1.140401 -2.596260 1.999389 13 17 0 -1.510810 -3.724174 0.435295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 N 1.568165 0.000000 3 N 1.568170 2.617167 0.000000 4 Cl 2.064114 2.983025 2.983060 0.000000 5 Cl 2.064390 2.983460 2.983445 3.268569 0.000000 6 P 3.075566 1.533608 4.100316 4.140282 4.137181 7 P 3.075548 4.100360 1.533611 4.140171 4.137176 8 Cl 4.239348 3.018940 5.412114 4.329711 5.413441 9 Cl 4.240454 3.018128 5.397380 5.440924 4.328434 10 Cl 4.442466 2.972360 4.878887 5.698735 5.715378 11 Cl 4.442513 4.879023 2.972350 5.699697 5.714448 12 Cl 4.239415 5.411464 3.018888 4.329737 5.414682 13 Cl 4.240274 5.398048 3.018190 5.439499 4.328094 6 7 8 9 10 6 P 0.000000 7 P 5.525370 0.000000 8 Cl 2.055518 6.842677 0.000000 9 Cl 2.055523 6.818935 3.278345 0.000000 10 Cl 2.050482 5.983925 3.276646 3.276967 0.000000 11 Cl 5.983984 2.050486 7.405599 7.381508 5.719659 12 Cl 6.841726 2.055504 7.708189 8.350027 7.403138 13 Cl 6.819861 2.055527 8.350751 7.651797 7.383871 11 12 13 11 Cl 0.000000 12 Cl 3.276667 0.000000 13 Cl 3.276947 3.278338 0.000000 Stoichiometry Cl8N2P3(1+) Framework group C1[X(Cl8N2P3)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.000004 -0.899921 -0.001474 2 7 0 1.308610 -0.035823 -0.004019 3 7 0 -1.308557 -0.035722 -0.003905 4 17 0 -0.000086 -2.165294 -1.632240 5 17 0 0.000000 -2.156640 1.636318 6 15 0 2.762697 0.451594 -0.001025 7 15 0 -2.762673 0.451617 -0.001013 8 17 0 3.854686 -0.193761 -1.618501 9 17 0 3.825341 -0.131402 1.659120 10 17 0 2.859818 2.499414 -0.039434 11 17 0 -2.859840 2.499501 -0.035981 12 17 0 -3.853502 -0.191043 -1.620327 13 17 0 -3.826456 -0.134218 1.657407 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3695056 0.1359293 0.1276073 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 178 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 178 basis functions, 298 primitive gaussians, 183 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 942.2776692728 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3081 NPrTT= 10138 LenC2= 2900 LenP2D= 7241. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 178 RedAO= T NBF= 178 NBsUse= 178 1.00D-06 NBFU= 178 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 ints in memory in canonical form, NReq=145078581. SCF Done: E(RB3LYP) = -1253.07423290 A.U. after 6 cycles Convg = 0.7996D-08 -V/T = 2.0652 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3081 NPrTT= 10138 LenC2= 2900 LenP2D= 7241. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000001276 0.000000678 0.000001053 2 7 0.000001615 0.000000897 0.000000019 3 7 0.000000414 0.000001226 0.000000851 4 17 -0.000002682 -0.000001615 -0.000001659 5 17 0.000001846 -0.000000360 -0.000000858 6 15 0.000002163 -0.000000423 0.000001559 7 15 0.000002143 0.000000485 -0.000003679 8 17 -0.000001484 -0.000001939 -0.000000428 9 17 -0.000000760 0.000000461 -0.000000909 10 17 -0.000000566 0.000000478 0.000000599 11 17 -0.000000828 0.000001213 0.000002143 12 17 0.000000379 -0.000000276 0.000000967 13 17 -0.000000962 -0.000000824 0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003679 RMS 0.000001338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000002764 RMS 0.000000979 Search for a local minimum. Step number 36 out of a maximum of 62 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 24 25 26 27 28 29 30 31 32 33 34 35 36 DE= 1.56D-09 DEPred=-1.84D-09 R=-8.48D-01 Trust test=-8.48D-01 RLast= 6.97D-03 DXMaxT set to 3.89D-01 ITU= -1 -1 0 0 0 0 0 0 1 1 1 1 1 1 0 -1 1 -1 1 -1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00004 0.00102 0.00312 0.00596 0.00981 Eigenvalues --- 0.01546 0.05083 0.06438 0.07515 0.08924 Eigenvalues --- 0.08993 0.09631 0.15357 0.17666 0.19771 Eigenvalues --- 0.21254 0.22518 0.23817 0.24442 0.25191 Eigenvalues --- 0.25502 0.26438 0.28939 0.29783 0.30418 Eigenvalues --- 0.30427 0.30476 0.30695 0.31358 0.44916 Eigenvalues --- 0.51868 0.64681 0.74459 Eigenvalue 1 is 3.55D-05 Eigenvector: D10 D12 D11 D13 D16 1 0.30485 0.29330 0.29313 0.29119 0.29019 D15 D14 D18 D17 D3 1 0.27964 0.27947 0.27864 0.27847 0.17742 En-DIIS/RFO-DIIS IScMMF= 0 using points: 36 35 34 33 32 RFO step: Lambda=-1.16826732D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.87529 -1.22650 0.39205 -0.02578 -0.01506 Iteration 1 RMS(Cart)= 0.00097466 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.96340 0.00000 0.00000 0.00000 0.00000 2.96341 R2 2.96341 0.00000 0.00000 0.00000 0.00000 2.96341 R3 3.90061 0.00000 -0.00002 0.00000 -0.00002 3.90059 R4 3.90113 0.00000 -0.00002 0.00000 -0.00002 3.90111 R5 2.89810 0.00000 0.00000 0.00000 0.00000 2.89810 R6 2.89810 0.00000 0.00000 0.00000 0.00000 2.89810 R7 3.88437 0.00000 -0.00001 0.00000 -0.00001 3.88435 R8 3.88438 0.00000 0.00000 0.00001 0.00000 3.88438 R9 3.87485 0.00000 0.00001 0.00000 0.00000 3.87485 R10 3.87486 0.00000 0.00001 0.00000 0.00000 3.87486 R11 3.88434 0.00000 -0.00001 0.00000 0.00000 3.88434 R12 3.88438 0.00000 0.00000 0.00000 0.00000 3.88438 A1 1.97433 0.00000 -0.00001 0.00000 -0.00001 1.97432 A2 1.91405 0.00000 0.00000 0.00000 0.00000 1.91405 A3 1.91424 0.00000 0.00001 0.00000 0.00001 1.91424 A4 1.91408 0.00000 0.00001 -0.00001 0.00000 1.91408 A5 1.91422 0.00000 -0.00001 0.00000 -0.00001 1.91421 A6 1.82720 0.00000 0.00000 0.00001 0.00000 1.82720 A7 1.98491 0.00000 0.00002 -0.00001 0.00002 1.98493 A8 1.98406 0.00000 -0.00001 0.00000 -0.00001 1.98405 A9 1.94151 0.00000 0.00000 0.00000 0.00000 1.94151 A10 1.84611 0.00000 -0.00001 0.00000 -0.00001 1.84610 A11 1.84798 0.00000 0.00000 0.00000 0.00000 1.84798 A12 1.84824 0.00000 0.00000 0.00000 0.00000 1.84824 A13 1.94150 0.00000 -0.00001 0.00000 0.00000 1.94149 A14 1.98487 0.00000 -0.00002 0.00000 -0.00002 1.98484 A15 1.98412 0.00000 0.00003 0.00000 0.00004 1.98415 A16 1.84801 0.00000 0.00000 0.00000 0.00001 1.84801 A17 1.84822 0.00000 -0.00001 0.00000 -0.00001 1.84820 A18 1.84611 0.00000 0.00000 0.00000 0.00000 1.84611 A19 3.40177 0.00000 -0.00002 0.00000 -0.00002 3.40175 A20 2.98834 0.00000 -0.00017 -0.00001 -0.00019 2.98815 A21 3.14597 0.00000 0.00016 -0.00006 0.00010 3.14607 A22 3.45228 0.00000 -0.00015 -0.00004 -0.00019 3.45209 D1 -2.14899 0.00000 -0.00051 0.00009 -0.00042 -2.14941 D2 2.11055 0.00000 -0.00052 0.00009 -0.00042 2.11012 D3 -0.01974 0.00000 -0.00053 0.00010 -0.00043 -0.02017 D4 0.02882 0.00000 -0.00048 0.00009 -0.00040 0.02842 D5 -1.99483 0.00000 -0.00049 0.00009 -0.00040 -1.99523 D6 2.15806 0.00000 -0.00050 0.00009 -0.00041 2.15766 D7 1.95822 0.00000 -0.00048 0.00009 -0.00039 1.95783 D8 -0.06543 0.00000 -0.00049 0.00010 -0.00039 -0.06582 D9 -2.19571 0.00000 -0.00050 0.00010 -0.00040 -2.19611 D10 0.01775 0.00000 -0.00107 -0.00016 -0.00123 0.01652 D11 2.14712 0.00000 -0.00100 -0.00015 -0.00115 2.14597 D12 -2.11244 0.00000 -0.00101 -0.00015 -0.00115 -2.11360 D13 -2.16001 0.00000 -0.00106 -0.00015 -0.00121 -2.16121 D14 -0.03063 0.00000 -0.00099 -0.00014 -0.00113 -0.03176 D15 1.99299 0.00000 -0.00099 -0.00014 -0.00113 1.99186 D16 2.19380 0.00000 -0.00105 -0.00016 -0.00120 2.19259 D17 -1.96001 0.00000 -0.00098 -0.00015 -0.00113 -1.96114 D18 0.06361 0.00000 -0.00098 -0.00014 -0.00113 0.06248 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.003250 0.001800 NO RMS Displacement 0.000975 0.001200 YES Predicted change in Energy=-7.131559D-10 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5682 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5682 -DE/DX = 0.0 ! ! R3 R(1,4) 2.0641 -DE/DX = 0.0 ! ! R4 R(1,5) 2.0644 -DE/DX = 0.0 ! ! R5 R(2,6) 1.5336 -DE/DX = 0.0 ! ! R6 R(3,7) 1.5336 -DE/DX = 0.0 ! ! R7 R(6,8) 2.0555 -DE/DX = 0.0 ! ! R8 R(6,9) 2.0555 -DE/DX = 0.0 ! ! R9 R(6,10) 2.0505 -DE/DX = 0.0 ! ! R10 R(7,11) 2.0505 -DE/DX = 0.0 ! ! R11 R(7,12) 2.0555 -DE/DX = 0.0 ! ! R12 R(7,13) 2.0555 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.1207 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.6667 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.6777 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.6685 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.6766 -DE/DX = 0.0 ! ! A6 A(4,1,5) 104.6908 -DE/DX = 0.0 ! ! A7 A(2,6,8) 113.7271 -DE/DX = 0.0 ! ! A8 A(2,6,9) 113.6781 -DE/DX = 0.0 ! ! A9 A(2,6,10) 111.2405 -DE/DX = 0.0 ! ! A10 A(8,6,9) 105.7744 -DE/DX = 0.0 ! ! A11 A(8,6,10) 105.8817 -DE/DX = 0.0 ! ! A12 A(9,6,10) 105.8964 -DE/DX = 0.0 ! ! A13 A(3,7,11) 111.2396 -DE/DX = 0.0 ! ! A14 A(3,7,12) 113.7245 -DE/DX = 0.0 ! ! A15 A(3,7,13) 113.6815 -DE/DX = 0.0 ! ! A16 A(11,7,12) 105.883 -DE/DX = 0.0 ! ! A17 A(11,7,13) 105.8952 -DE/DX = 0.0 ! ! A18 A(12,7,13) 105.7744 -DE/DX = 0.0 ! ! A19 L(1,2,6,10,-1) 194.9068 -DE/DX = 0.0 ! ! A20 L(1,3,7,13,-1) 171.219 -DE/DX = 0.0 ! ! A21 L(1,2,6,10,-2) 180.2506 -DE/DX = 0.0 ! ! A22 L(1,3,7,13,-2) 197.8011 -DE/DX = 0.0 ! ! D1 D(3,1,6,8) -123.1279 -DE/DX = 0.0 ! ! D2 D(3,1,6,9) 120.9254 -DE/DX = 0.0 ! ! D3 D(3,1,6,10) -1.131 -DE/DX = 0.0 ! ! D4 D(4,1,6,8) 1.6511 -DE/DX = 0.0 ! ! D5 D(4,1,6,9) -114.2956 -DE/DX = 0.0 ! ! D6 D(4,1,6,10) 123.648 -DE/DX = 0.0 ! ! D7 D(5,1,6,8) 112.198 -DE/DX = 0.0 ! ! D8 D(5,1,6,9) -3.7487 -DE/DX = 0.0 ! ! D9 D(5,1,6,10) -125.8052 -DE/DX = 0.0 ! ! D10 D(2,1,7,11) 1.0167 -DE/DX = 0.0 ! ! D11 D(2,1,7,12) 123.0209 -DE/DX = 0.0 ! ! D12 D(2,1,7,13) -121.0342 -DE/DX = 0.0 ! ! D13 D(4,1,7,11) -123.7592 -DE/DX = 0.0 ! ! D14 D(4,1,7,12) -1.755 -DE/DX = 0.0 ! ! D15 D(4,1,7,13) 114.1899 -DE/DX = 0.0 ! ! D16 D(5,1,7,11) 125.6953 -DE/DX = 0.0 ! ! D17 D(5,1,7,12) -112.3005 -DE/DX = 0.0 ! ! D18 D(5,1,7,13) 3.6444 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.799456 0.390842 -0.299919 2 7 0 -0.374102 1.140319 -1.610072 3 7 0 -0.231850 -1.068436 -0.213385 4 17 0 -0.188970 1.472629 1.348599 5 17 0 -2.858770 0.344953 -0.162712 6 15 0 -0.176718 2.165742 -2.733237 7 15 0 0.123684 -2.497229 0.215691 8 17 0 0.718279 3.909306 -2.113467 9 17 0 -1.926608 2.731564 -3.651337 10 17 0 1.021149 1.417798 -4.219901 11 17 0 1.329333 -3.410346 -1.168910 12 17 0 1.140401 -2.596260 1.999389 13 17 0 -1.510810 -3.724174 0.435295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 N 1.568165 0.000000 3 N 1.568170 2.617167 0.000000 4 Cl 2.064114 2.983025 2.983060 0.000000 5 Cl 2.064390 2.983460 2.983445 3.268569 0.000000 6 P 3.075566 1.533608 4.100316 4.140282 4.137181 7 P 3.075548 4.100360 1.533611 4.140171 4.137176 8 Cl 4.239348 3.018940 5.412114 4.329711 5.413441 9 Cl 4.240454 3.018128 5.397380 5.440924 4.328434 10 Cl 4.442466 2.972360 4.878887 5.698735 5.715378 11 Cl 4.442513 4.879023 2.972350 5.699697 5.714448 12 Cl 4.239415 5.411464 3.018888 4.329737 5.414682 13 Cl 4.240274 5.398048 3.018190 5.439499 4.328094 6 7 8 9 10 6 P 0.000000 7 P 5.525370 0.000000 8 Cl 2.055518 6.842677 0.000000 9 Cl 2.055523 6.818935 3.278345 0.000000 10 Cl 2.050482 5.983925 3.276646 3.276967 0.000000 11 Cl 5.983984 2.050486 7.405599 7.381508 5.719659 12 Cl 6.841726 2.055504 7.708189 8.350027 7.403138 13 Cl 6.819861 2.055527 8.350751 7.651797 7.383871 11 12 13 11 Cl 0.000000 12 Cl 3.276667 0.000000 13 Cl 3.276947 3.278338 0.000000 Stoichiometry Cl8N2P3(1+) Framework group C1[X(Cl8N2P3)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.000004 -0.899921 -0.001474 2 7 0 1.308610 -0.035823 -0.004019 3 7 0 -1.308557 -0.035722 -0.003905 4 17 0 -0.000086 -2.165294 -1.632240 5 17 0 0.000000 -2.156640 1.636318 6 15 0 2.762697 0.451594 -0.001025 7 15 0 -2.762673 0.451617 -0.001013 8 17 0 3.854686 -0.193761 -1.618501 9 17 0 3.825341 -0.131402 1.659120 10 17 0 2.859818 2.499414 -0.039434 11 17 0 -2.859840 2.499501 -0.035981 12 17 0 -3.853502 -0.191043 -1.620327 13 17 0 -3.826456 -0.134218 1.657407 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3695056 0.1359293 0.1276073 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -77.42525 -77.42525 -77.41923 -14.50601 -14.50601 Alpha occ. eigenvalues -- -6.90744 -6.90740 -6.89932 -5.06949 -5.06949 Alpha occ. eigenvalues -- -5.06947 -5.06947 -5.06752 -5.06752 -5.06225 Alpha occ. eigenvalues -- -5.06125 -5.05965 -1.15969 -1.13050 -1.09038 Alpha occ. eigenvalues -- -1.04259 -1.02410 -1.02043 -1.02030 -1.01985 Alpha occ. eigenvalues -- -1.01970 -1.00811 -0.89012 -0.82032 -0.72724 Alpha occ. eigenvalues -- -0.70455 -0.67712 -0.66113 -0.64622 -0.64459 Alpha occ. eigenvalues -- -0.64346 -0.62405 -0.55008 -0.54313 -0.54235 Alpha occ. eigenvalues -- -0.54009 -0.53474 -0.53382 -0.52844 -0.52806 Alpha occ. eigenvalues -- -0.52772 -0.52417 -0.52306 -0.50978 -0.50378 Alpha occ. eigenvalues -- -0.49914 -0.49652 -0.49564 -0.49563 -0.48339 Alpha occ. eigenvalues -- -0.47984 -0.47652 Alpha virt. eigenvalues -- -0.27133 -0.26305 -0.23396 -0.21891 -0.18091 Alpha virt. eigenvalues -- -0.17230 -0.16857 -0.11148 -0.09766 -0.08774 Alpha virt. eigenvalues -- -0.06396 -0.05131 -0.03315 -0.02796 0.01179 Alpha virt. eigenvalues -- 0.02338 0.03183 0.03315 0.07273 0.08695 Alpha virt. eigenvalues -- 0.09208 0.17428 0.29438 0.31650 0.32653 Alpha virt. eigenvalues -- 0.34628 0.35026 0.35505 0.36804 0.38142 Alpha virt. eigenvalues -- 0.42097 0.42347 0.42397 0.43173 0.43351 Alpha virt. eigenvalues -- 0.48953 0.49358 0.49603 0.53152 0.53505 Alpha virt. eigenvalues -- 0.54255 0.54488 0.56432 0.56624 0.57712 Alpha virt. eigenvalues -- 0.58155 0.58326 0.59332 0.59603 0.60132 Alpha virt. eigenvalues -- 0.60615 0.61199 0.62958 0.64763 0.65207 Alpha virt. eigenvalues -- 0.66118 0.66177 0.66777 0.68370 0.68622 Alpha virt. eigenvalues -- 0.71542 0.72182 0.72820 0.73120 0.74428 Alpha virt. eigenvalues -- 0.79191 0.86344 0.89583 0.89887 0.98576 Alpha virt. eigenvalues -- 1.08662 1.25946 1.26992 1.27972 1.29470 Alpha virt. eigenvalues -- 1.30184 1.31905 1.35722 1.38407 1.48941 Alpha virt. eigenvalues -- 1.75728 1.76244 1.76800 1.78623 1.96477 Alpha virt. eigenvalues -- 1.99752 2.01128 2.19134 2.64467 2.75114 Alpha virt. eigenvalues -- 3.54246 3.56845 3.57444 3.58552 3.96223 Alpha virt. eigenvalues -- 4.08159 6.31643 6.63491 6.83443 7.60961 Alpha virt. eigenvalues -- 7.91918 7.94247 8.10569 8.49220 9.38517 Alpha virt. eigenvalues -- 10.22386 10.68618 13.51154 13.51817 13.52939 Alpha virt. eigenvalues -- 13.53265 13.60008 13.66234 13.67348 13.70676 Alpha virt. eigenvalues -- 13.79822 35.12786 35.14636 162.50474 162.77408 Alpha virt. eigenvalues -- 162.94197 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 12.979014 0.377290 0.377296 0.334669 0.334367 -0.123224 2 N 0.377290 7.184574 -0.051563 -0.050331 -0.050287 0.388083 3 N 0.377296 -0.051563 7.184571 -0.050327 -0.050289 0.000449 4 Cl 0.334669 -0.050331 -0.050327 6.819709 -0.042564 -0.005886 5 Cl 0.334367 -0.050287 -0.050289 -0.042564 6.820313 -0.005852 6 P -0.123224 0.388083 0.000449 -0.005886 -0.005852 13.329724 7 P -0.123218 0.000449 0.388082 -0.005883 -0.005856 -0.001052 8 Cl -0.005026 -0.046020 -0.000009 0.000552 -0.000013 0.274966 9 Cl -0.005110 -0.046127 -0.000009 -0.000013 0.000554 0.275240 10 Cl -0.005366 -0.051874 0.000087 -0.000009 -0.000009 0.285674 11 Cl -0.005366 0.000087 -0.051875 -0.000009 -0.000009 0.000050 12 Cl -0.005030 -0.000009 -0.046027 0.000552 -0.000013 -0.000013 13 Cl -0.005107 -0.000009 -0.046119 -0.000013 0.000554 -0.000015 7 8 9 10 11 12 1 P -0.123218 -0.005026 -0.005110 -0.005366 -0.005366 -0.005030 2 N 0.000449 -0.046020 -0.046127 -0.051874 0.000087 -0.000009 3 N 0.388082 -0.000009 -0.000009 0.000087 -0.051875 -0.046027 4 Cl -0.005883 0.000552 -0.000013 -0.000009 -0.000009 0.000552 5 Cl -0.005856 -0.000013 0.000554 -0.000009 -0.000009 -0.000013 6 P -0.001052 0.274966 0.275240 0.285674 0.000050 -0.000013 7 P 13.329732 -0.000013 -0.000015 0.000050 0.285676 0.274978 8 Cl -0.000013 6.810681 -0.038963 -0.039887 0.000000 0.000000 9 Cl -0.000015 -0.038963 6.810613 -0.039863 0.000000 0.000000 10 Cl 0.000050 -0.039887 -0.039863 6.802947 -0.000002 0.000000 11 Cl 0.285676 0.000000 0.000000 -0.000002 6.802946 -0.039886 12 Cl 0.274978 0.000000 0.000000 0.000000 -0.039886 6.810668 13 Cl 0.275222 0.000000 0.000000 0.000000 -0.039864 -0.038963 13 1 P -0.005107 2 N -0.000009 3 N -0.046119 4 Cl -0.000013 5 Cl 0.000554 6 P -0.000015 7 P 0.275222 8 Cl 0.000000 9 Cl 0.000000 10 Cl 0.000000 11 Cl -0.039864 12 Cl -0.038963 13 Cl 6.810626 Mulliken atomic charges: 1 1 P 0.874811 2 N -0.654263 3 N -0.654267 4 Cl -0.000448 5 Cl -0.000895 6 P 0.581855 7 P 0.581848 8 Cl 0.043732 9 Cl 0.043693 10 Cl 0.048251 11 Cl 0.048252 12 Cl 0.043743 13 Cl 0.043689 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.874811 2 N -0.654263 3 N -0.654267 4 Cl -0.000448 5 Cl -0.000895 6 P 0.581855 7 P 0.581848 8 Cl 0.043732 9 Cl 0.043693 10 Cl 0.048251 11 Cl 0.048252 12 Cl 0.043743 13 Cl 0.043689 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 4078.1889 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.7568 Z= -0.0009 Tot= 0.7568 Quadrupole moment (field-independent basis, Debye-Ang): XX= -100.2458 YY= -134.2404 ZZ= -136.1617 XY= 0.0001 XZ= 0.0003 YZ= 0.0042 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 23.3035 YY= -10.6911 ZZ= -12.6124 XY= 0.0001 XZ= 0.0003 YZ= 0.0042 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0008 YYY= 15.5538 ZZZ= 0.5142 XYY= -0.0004 XXY= 15.1984 XXZ= -0.1366 XZZ= -0.0005 YZZ= -6.6566 YYZ= -0.4235 XYZ= 0.0057 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6190.1266 YYYY= -1683.7026 ZZZZ= -1213.9160 XXXY= -0.0031 XXXZ= -0.0376 YYYX= -0.0044 YYYZ= -1.1527 ZZZX= 0.0965 ZZZY= 0.4130 XXYY= -1360.4006 XXZZ= -1226.7111 YYZZ= -490.6341 XXYZ= 1.2068 YYXZ= -0.0675 ZZXY= 0.0059 N-N= 9.422776692728D+02 E-N=-4.794635023278D+03 KE= 1.176417130640D+03 1\1\GINC-CX1-14-33-1\FOpt\RB3LYP\Gen\Cl8N2P3(1+)\SCAN-USER-1\14-Mar-20 11\0\\# opt b3lyp/gen geom=connectivity pseudo=cards gfinput\\molecule 3 optimisation\\1,1\P,-0.7994556224,0.3908423478,-0.2999186587\N,-0.3 741017138,1.1403185476,-1.6100718205\N,-0.2318496058,-1.0684357377,-0. 2133850689\Cl,-0.1889704286,1.4726293813,1.3485988746\Cl,-2.85876992,0 .3449528386,-0.1627120595\P,-0.1767180948,2.1657416631,-2.7332366755\P ,0.1236843082,-2.497229346,0.2156908095\Cl,0.7182794481,3.9093064698,- 2.11346724\Cl,-1.9266075184,2.7315639615,-3.6513367244\Cl,1.0211485679 ,1.4177982622,-4.2199010205\Cl,1.329333417,-3.4103462013,-1.1689098207 \Cl,1.1404009113,-2.5962604873,1.9993885113\Cl,-1.5108104504,-3.724173 5881,0.4352952863\\Version=EM64L-G09RevB.01\State=1-A\HF=-1253.0742329 \RMSD=7.996e-09\RMSF=1.338e-06\Dipole=0.1706538,-0.1224907,-0.2110373\ Quadrupole=-8.8333495,9.8833667,-1.0500173,-1.5613181,0.1961866,-11.60 86078\PG=C01 [X(Cl8N2P3)]\\@ THERE ARE TWO THINGS THAT EVERYBODY THINKS THEY CAN DO BETTER THAN ANYONE ELSE - PUNCH THE FIRE, AND EDIT A DAILY PAPER. -- UNCLE ESEK, "CENTURY MAGAZINE", 1885 Job cpu time: 0 days 1 hours 6 minutes 22.4 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 14 13:21:32 2011.