Entering Link 1 = C:\G03W\l1.exe PID= 1852. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 14-Mar-2011 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\elc08\computational\module 2\mini project\Al2Cl6 opt.c hk ----------------------------------- # opt b3lyp/6-31g geom=connectivity ----------------------------------- 1/14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------- Al2Cl6 opt ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al -1.6177 0.4141 0.9384 Cl 0.5915 0.4062 0.8406 Al 1.6175 -0.4139 -0.9385 Cl -0.5918 -0.4061 -0.8407 Cl -2.6055 2.3351 0.705 Cl 2.5477 1.0167 -2.2832 Cl -2.548 -1.018 2.2816 Cl 2.6062 -2.3342 -0.7032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2114 estimate D2E/DX2 ! ! R2 R(1,4) 2.2114 estimate D2E/DX2 ! ! R3 R(1,5) 2.1727 estimate D2E/DX2 ! ! R4 R(1,7) 2.1727 estimate D2E/DX2 ! ! R5 R(2,3) 2.2114 estimate D2E/DX2 ! ! R6 R(2,4) 2.2106 estimate D2E/DX2 ! ! R7 R(3,4) 2.2115 estimate D2E/DX2 ! ! R8 R(3,6) 2.1726 estimate D2E/DX2 ! ! R9 R(3,8) 2.1727 estimate D2E/DX2 ! ! A1 A(2,1,5) 116.9112 estimate D2E/DX2 ! ! A2 A(2,1,7) 116.9199 estimate D2E/DX2 ! ! A3 A(4,1,5) 116.8992 estimate D2E/DX2 ! ! A4 A(4,1,7) 116.8418 estimate D2E/DX2 ! ! A5 A(5,1,7) 117.0347 estimate D2E/DX2 ! ! A6 A(1,2,3) 120.0265 estimate D2E/DX2 ! ! A7 A(2,3,6) 116.897 estimate D2E/DX2 ! ! A8 A(2,3,8) 116.8574 estimate D2E/DX2 ! ! A9 A(4,3,6) 116.9223 estimate D2E/DX2 ! ! A10 A(4,3,8) 116.9328 estimate D2E/DX2 ! ! A11 A(6,3,8) 117.0128 estimate D2E/DX2 ! ! A12 A(1,4,3) 120.0224 estimate D2E/DX2 ! ! D1 D(5,1,2,3) -107.0151 estimate D2E/DX2 ! ! D2 D(7,1,2,3) 106.9471 estimate D2E/DX2 ! ! D3 D(5,1,4,3) 107.0349 estimate D2E/DX2 ! ! D4 D(7,1,4,3) -107.0765 estimate D2E/DX2 ! ! D5 D(1,2,3,6) 107.0488 estimate D2E/DX2 ! ! D6 D(1,2,3,8) -107.0845 estimate D2E/DX2 ! ! D7 D(6,3,4,1) -107.0068 estimate D2E/DX2 ! ! D8 D(8,3,4,1) 106.9596 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 39 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.617700 0.414100 0.938400 2 17 0 0.591500 0.406200 0.840600 3 13 0 1.617500 -0.413900 -0.938500 4 17 0 -0.591800 -0.406100 -0.840700 5 17 0 -2.605500 2.335100 0.705000 6 17 0 2.547700 1.016700 -2.283200 7 17 0 -2.548000 -1.018000 2.281600 8 17 0 2.606200 -2.334200 -0.703200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 2.211378 0.000000 3 Al 3.830778 2.211433 0.000000 4 Cl 2.211424 2.210611 2.211477 0.000000 5 Cl 2.172663 3.736288 5.300172 3.736088 0.000000 6 Cl 5.300226 3.735981 2.172581 3.736526 6.101065 7 Cl 2.172684 3.736481 5.299563 3.734956 3.705706 8 Cl 5.299937 3.735255 2.172659 3.736801 7.137731 6 7 8 6 Cl 0.000000 7 Cl 7.137476 0.000000 8 Cl 3.705179 6.099770 0.000000 Stoichiometry Al2Cl6 Framework group C1[X(Al2Cl6)] Deg. of freedom 18 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.915467 -0.000119 -0.000888 2 17 0 0.000428 -0.000187 -1.105214 3 13 0 1.915310 -0.000145 0.000980 4 17 0 -0.000648 0.000011 1.105397 5 17 0 -3.050563 -1.852691 -0.000890 6 17 0 3.050502 -1.852562 0.000822 7 17 0 -3.049684 1.853014 0.001016 8 17 0 3.050085 1.852617 -0.001202 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8935654 0.3188940 0.2553094 Standard basis: 6-31G (6D, 7F) There are 104 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 104 basis functions, 368 primitive gaussians, 104 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1110.6431230049 Hartrees. Warning! Cl atom 2 may be hypervalent but has no d functions. Warning! Cl atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 104 RedAO= T NBF= 104 NBsUse= 104 1.00D-06 NBFU= 104 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -3246.12956872 A.U. after 12 cycles Convg = 0.5343D-08 -V/T = 2.0015 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.56486-101.56482-101.55762-101.55761-101.55760 Alpha occ. eigenvalues -- -101.55759 -56.22776 -56.22775 -9.51487 -9.51479 Alpha occ. eigenvalues -- -9.49149 -9.49148 -9.49146 -9.49145 -7.27511 Alpha occ. eigenvalues -- -7.27506 -7.26733 -7.26728 -7.26650 -7.26646 Alpha occ. eigenvalues -- -7.25265 -7.25264 -7.25263 -7.25262 -7.24527 Alpha occ. eigenvalues -- -7.24526 -7.24524 -7.24523 -7.24484 -7.24483 Alpha occ. eigenvalues -- -7.24481 -7.24480 -4.31914 -4.31912 -2.87268 Alpha occ. eigenvalues -- -2.87268 -2.87174 -2.87172 -2.87060 -2.87059 Alpha occ. eigenvalues -- -1.00745 -0.86226 -0.86035 -0.86034 -0.85039 Alpha occ. eigenvalues -- -0.85032 -0.60319 -0.50258 -0.47491 -0.47258 Alpha occ. eigenvalues -- -0.46861 -0.44588 -0.41708 -0.40099 -0.38057 Alpha occ. eigenvalues -- -0.37562 -0.37298 -0.36660 -0.36635 -0.35812 Alpha occ. eigenvalues -- -0.35521 -0.35318 -0.35162 -0.29058 Alpha virt. eigenvalues -- -0.14242 -0.08168 -0.06487 -0.01589 -0.00395 Alpha virt. eigenvalues -- 0.02687 0.03595 0.04471 0.05883 0.12111 Alpha virt. eigenvalues -- 0.13175 0.13270 0.14398 0.14639 0.15721 Alpha virt. eigenvalues -- 0.17248 0.36432 0.37711 0.39582 0.40599 Alpha virt. eigenvalues -- 0.41086 0.42287 0.42591 0.44417 0.48714 Alpha virt. eigenvalues -- 0.49517 0.51360 0.51452 0.51950 0.52531 Alpha virt. eigenvalues -- 0.55825 0.55981 0.56744 0.58129 0.62306 Alpha virt. eigenvalues -- 0.66336 0.66738 0.72194 0.72229 0.76815 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.360966 0.074283 -0.031520 0.074146 0.344530 -0.004196 2 Cl 0.074283 18.093524 0.074123 -0.804565 -0.020001 -0.020001 3 Al -0.031520 0.074123 11.360981 0.074275 -0.004195 0.344548 4 Cl 0.074146 -0.804565 0.074275 18.093520 -0.019995 -0.019988 5 Cl 0.344530 -0.020001 -0.004195 -0.019995 16.971458 0.000008 6 Cl -0.004196 -0.020001 0.344548 -0.019988 0.000008 16.971445 7 Cl 0.344569 -0.019983 -0.004198 -0.020061 -0.029769 -0.000001 8 Cl -0.004197 -0.020044 0.344562 -0.019968 -0.000001 -0.029807 7 8 1 Al 0.344569 -0.004197 2 Cl -0.019983 -0.020044 3 Al -0.004198 0.344562 4 Cl -0.020061 -0.019968 5 Cl -0.029769 -0.000001 6 Cl -0.000001 -0.029807 7 Cl 16.971492 0.000008 8 Cl 0.000008 16.971492 Mulliken atomic charges: 1 1 Al 0.841419 2 Cl -0.357336 3 Al 0.841425 4 Cl -0.357364 5 Cl -0.242035 6 Cl -0.242008 7 Cl -0.242056 8 Cl -0.242045 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Al 0.841419 2 Cl -0.357336 3 Al 0.841425 4 Cl -0.357364 5 Cl -0.242035 6 Cl -0.242008 7 Cl -0.242056 8 Cl -0.242045 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 3830.9197 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0009 Y= -0.0022 Z= 0.0005 Tot= 0.0024 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.2078 YY= -114.4087 ZZ= -104.5069 XY= 0.0003 XZ= 0.0221 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5000 YY= -2.7009 ZZ= 7.2009 XY= 0.0003 XZ= 0.0221 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0154 YYY= -0.0044 ZZZ= -0.0018 XYY= 0.0043 XXY= -0.0014 XXZ= 0.0042 XZZ= 0.0008 YZZ= -0.0001 YYZ= 0.0000 XYZ= 0.0238 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3798.3604 YYYY= -1214.7259 ZZZZ= -340.9468 XXXY= -0.0063 XXXZ= 0.0307 YYYX= 0.0052 YYYZ= -0.0003 ZZZX= 0.0369 ZZZY= -0.0018 XXYY= -885.4770 XXZZ= -625.7826 YYZZ= -256.6402 XXYZ= 0.0024 YYXZ= -0.0324 ZZXY= -0.0001 N-N= 1.110643123005D+03 E-N=-9.940453084197D+03 KE= 3.241416760072D+03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.033283246 0.008489907 0.019282112 2 17 0.159796967 0.109734868 0.227121686 3 13 0.033262425 -0.008518396 -0.019255976 4 17 -0.159770864 -0.109726805 -0.227133531 5 17 0.002597853 -0.000518900 -0.001556882 6 17 -0.002600542 0.000819272 0.001408272 7 17 0.002600140 -0.000786125 -0.001418603 8 17 -0.002602733 0.000506179 0.001552921 ------------------------------------------------------------------- Cartesian Forces: Max 0.227133531 RMS 0.086952215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.237690002 RMS 0.048725564 Search for a local minimum. Step number 1 out of a maximum of 39 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.01280 0.07612 0.07612 0.07612 0.07613 Eigenvalues --- 0.16333 0.17719 0.17971 0.18433 0.18441 Eigenvalues --- 0.20113 0.20492 0.20493 0.20493 0.20498 Eigenvalues --- 0.20844 0.21772 0.250001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.84507501D-01. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.426 Iteration 1 RMS(Cart)= 0.03024629 RMS(Int)= 0.01230383 Iteration 2 RMS(Cart)= 0.01100700 RMS(Int)= 0.00013595 Iteration 3 RMS(Cart)= 0.00006129 RMS(Int)= 0.00012549 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012549 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.17890 0.02960 0.00000 0.03489 0.03489 4.21379 R2 4.17899 0.02965 0.00000 0.03495 0.03495 4.21394 R3 4.10574 -0.00147 0.00000 -0.00161 -0.00161 4.10413 R4 4.10578 -0.00147 0.00000 -0.00161 -0.00161 4.10417 R5 4.17900 0.02964 0.00000 0.03494 0.03494 4.21395 R6 4.17745 0.23769 0.00000 0.27170 0.27169 4.44914 R7 4.17909 0.02958 0.00000 0.03487 0.03487 4.21396 R8 4.10558 -0.00145 0.00000 -0.00158 -0.00158 4.10400 R9 4.10573 -0.00146 0.00000 -0.00160 -0.00160 4.10413 A1 2.04049 -0.01135 0.00000 -0.01050 -0.01061 2.02988 A2 2.04064 -0.01130 0.00000 -0.01046 -0.01057 2.03007 A3 2.04028 -0.01133 0.00000 -0.01046 -0.01056 2.02971 A4 2.03927 -0.01133 0.00000 -0.01045 -0.01055 2.02872 A5 2.04264 0.00703 0.00000 0.00217 0.00183 2.04447 A6 2.09486 -0.05749 0.00000 -0.06543 -0.06551 2.02935 A7 2.04024 -0.01134 0.00000 -0.01047 -0.01057 2.02967 A8 2.03955 -0.01134 0.00000 -0.01047 -0.01057 2.02898 A9 2.04068 -0.01135 0.00000 -0.01051 -0.01062 2.03006 A10 2.04086 -0.01132 0.00000 -0.01049 -0.01059 2.03027 A11 2.04226 0.00706 0.00000 0.00219 0.00186 2.04411 A12 2.09479 -0.05748 0.00000 -0.06542 -0.06550 2.02928 D1 -1.86777 -0.01175 0.00000 -0.01523 -0.01510 -1.88286 D2 1.86658 0.01178 0.00000 0.01528 0.01515 1.88173 D3 1.86811 0.01170 0.00000 0.01514 0.01501 1.88312 D4 -1.86884 -0.01168 0.00000 -0.01509 -0.01496 -1.88379 D5 1.86835 0.01169 0.00000 0.01512 0.01499 1.88334 D6 -1.86898 -0.01167 0.00000 -0.01508 -0.01495 -1.88393 D7 -1.86762 -0.01176 0.00000 -0.01524 -0.01511 -1.88273 D8 1.86680 0.01178 0.00000 0.01528 0.01515 1.88195 Item Value Threshold Converged? Maximum Force 0.237690 0.000450 NO RMS Force 0.048726 0.000300 NO Maximum Displacement 0.103385 0.001800 NO RMS Displacement 0.040782 0.001200 NO Predicted change in Energy=-7.018734D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.599540 0.409420 0.927813 2 17 0 0.629944 0.432619 0.895309 3 13 0 1.599352 -0.409228 -0.927904 4 17 0 -0.630221 -0.432530 -0.895393 5 17 0 -2.585490 2.330266 0.693260 6 17 0 2.527669 1.022124 -2.271752 7 17 0 -2.527985 -1.023368 2.270184 8 17 0 2.586171 -2.329403 -0.691517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 2.229842 0.000000 3 Al 3.787714 2.229925 0.000000 4 Cl 2.229920 2.354382 2.229932 0.000000 5 Cl 2.171810 3.739105 5.257937 3.738975 0.000000 6 Cl 5.257992 3.738870 2.171743 3.739338 6.053670 7 Cl 2.171831 3.739344 5.257360 3.737844 3.706326 8 Cl 5.257715 3.738129 2.171811 3.739635 7.097619 6 7 8 6 Cl 0.000000 7 Cl 7.097383 0.000000 8 Cl 3.705847 6.052437 0.000000 Stoichiometry Al2Cl6 Framework group C1[X(Al2Cl6)] Deg. of freedom 18 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.893932 -0.000115 -0.000821 2 17 0 0.000413 -0.000184 -1.177110 3 13 0 1.893782 -0.000137 0.000903 4 17 0 -0.000618 0.000027 1.177272 5 17 0 -3.026863 -1.853012 -0.000873 6 17 0 3.026807 -1.852899 0.000828 7 17 0 -3.026030 1.853314 0.000973 8 17 0 3.026406 1.852947 -0.001153 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8755426 0.3215478 0.2584942 Standard basis: 6-31G (6D, 7F) There are 104 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 104 basis functions, 368 primitive gaussians, 104 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1106.0938853283 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 104 RedAO= T NBF= 104 NBsUse= 104 1.00D-06 NBFU= 104 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -3246.19548901 A.U. after 11 cycles Convg = 0.4263D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.027439620 0.006994091 0.015891683 2 17 0.112137506 0.077017930 0.159403533 3 13 0.027423476 -0.007022380 -0.015869759 4 17 -0.112115141 -0.077008170 -0.159413709 5 17 0.002095878 0.000020165 -0.001466394 6 17 -0.002114016 0.001103480 0.000931439 7 17 0.002112643 -0.001074182 -0.000939147 8 17 -0.002100727 -0.000030935 0.001462354 ------------------------------------------------------------------- Cartesian Forces: Max 0.159413709 RMS 0.061224524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.164095584 RMS 0.033854132 Search for a local minimum. Step number 2 out of a maximum of 39 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 9.39D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.707 Quartic linear search produced a step of 1.41422. Iteration 1 RMS(Cart)= 0.03210689 RMS(Int)= 0.03144529 Iteration 2 RMS(Cart)= 0.02845052 RMS(Int)= 0.00054678 Iteration 3 RMS(Cart)= 0.00041474 RMS(Int)= 0.00042905 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00042905 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.21379 0.02367 0.04935 0.00000 0.04939 4.26318 R2 4.21394 0.02370 0.04943 0.00000 0.04948 4.26341 R3 4.10413 -0.00078 -0.00228 0.00000 -0.00228 4.10185 R4 4.10417 -0.00077 -0.00228 0.00000 -0.00228 4.10189 R5 4.21395 0.02370 0.04942 0.00000 0.04946 4.26341 R6 4.44914 0.16410 0.38423 0.00000 0.38407 4.83321 R7 4.21396 0.02365 0.04932 0.00000 0.04936 4.26332 R8 4.10400 -0.00075 -0.00224 0.00000 -0.00224 4.10176 R9 4.10413 -0.00077 -0.00227 0.00000 -0.00227 4.10186 A1 2.02988 -0.00838 -0.01500 0.00000 -0.01538 2.01450 A2 2.03007 -0.00834 -0.01494 0.00000 -0.01532 2.01475 A3 2.02971 -0.00836 -0.01494 0.00000 -0.01531 2.01440 A4 2.02872 -0.00835 -0.01492 0.00000 -0.01529 2.01344 A5 2.04447 0.00592 0.00259 0.00000 0.00145 2.04592 A6 2.02935 -0.03887 -0.09265 0.00000 -0.09304 1.93630 A7 2.02967 -0.00837 -0.01495 0.00000 -0.01532 2.01435 A8 2.02898 -0.00836 -0.01494 0.00000 -0.01531 2.01367 A9 2.03006 -0.00839 -0.01501 0.00000 -0.01539 2.01467 A10 2.03027 -0.00836 -0.01498 0.00000 -0.01536 2.01491 A11 2.04411 0.00594 0.00262 0.00000 0.00149 2.04560 A12 2.02928 -0.03886 -0.09264 0.00000 -0.09303 1.93625 D1 -1.88286 -0.00721 -0.02135 0.00000 -0.02095 -1.90381 D2 1.88173 0.00724 0.02143 0.00000 0.02102 1.90275 D3 1.88312 0.00717 0.02123 0.00000 0.02083 1.90395 D4 -1.88379 -0.00715 -0.02115 0.00000 -0.02076 -1.90455 D5 1.88334 0.00716 0.02120 0.00000 0.02080 1.90414 D6 -1.88393 -0.00714 -0.02114 0.00000 -0.02075 -1.90467 D7 -1.88273 -0.00722 -0.02137 0.00000 -0.02097 -1.90370 D8 1.88195 0.00723 0.02143 0.00000 0.02102 1.90297 Item Value Threshold Converged? Maximum Force 0.164096 0.000450 NO RMS Force 0.033854 0.000300 NO Maximum Displacement 0.146155 0.001800 NO RMS Displacement 0.059431 0.001200 NO Predicted change in Energy=-5.312322D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.569808 0.401767 0.910494 2 17 0 0.684283 0.469969 0.972651 3 13 0 1.569635 -0.401587 -0.910572 4 17 0 -0.684528 -0.469894 -0.972716 5 17 0 -2.554021 2.322037 0.675104 6 17 0 2.496191 1.030016 -2.253456 7 17 0 -2.496529 -1.031182 2.251933 8 17 0 2.554676 -2.321226 -0.673438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 2.255979 0.000000 3 Al 3.717225 2.256099 0.000000 4 Cl 2.256101 2.557623 2.256054 0.000000 5 Cl 2.170604 3.742366 5.190090 3.742351 0.000000 6 Cl 5.190146 3.742249 2.170559 3.742592 5.979166 7 Cl 2.170625 3.742671 5.189558 3.741223 3.705910 8 Cl 5.189885 3.741491 2.170612 3.742919 7.034007 6 7 8 6 Cl 0.000000 7 Cl 7.033798 0.000000 8 Cl 3.705496 5.978017 0.000000 Stoichiometry Al2Cl6 Framework group C1[X(Al2Cl6)] Deg. of freedom 18 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.858682 -0.000109 -0.000726 2 17 0 0.000380 -0.000183 -1.278745 3 13 0 1.858543 -0.000126 0.000793 4 17 0 -0.000564 0.000048 1.278879 5 17 0 -2.989608 -1.852817 -0.000848 6 17 0 2.989558 -1.852727 0.000835 7 17 0 -2.988838 1.853092 0.000914 8 17 0 2.989179 1.852768 -0.001087 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8499853 0.3259045 0.2636957 Standard basis: 6-31G (6D, 7F) There are 104 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 104 basis functions, 368 primitive gaussians, 104 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1100.9663125224 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 104 RedAO= T NBF= 104 NBsUse= 104 1.00D-06 NBFU= 104 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -3246.25541577 A.U. after 11 cycles Convg = 0.4292D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.021252215 0.005410451 0.012302125 2 17 0.067275305 0.046216447 0.095649311 3 13 0.021242193 -0.005438042 -0.012285495 4 17 -0.067257730 -0.046204764 -0.095657645 5 17 0.001547447 0.000739418 -0.001431296 6 17 -0.001587429 0.001544977 0.000351565 7 17 0.001584908 -0.001520948 -0.000355499 8 17 -0.001552479 -0.000747539 0.001426934 ------------------------------------------------------------------- Cartesian Forces: Max 0.095657645 RMS 0.037026775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.095163691 RMS 0.019968546 Search for a local minimum. Step number 3 out of a maximum of 39 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.500 Quartic linear search produced a step of 1.00003. Iteration 1 RMS(Cart)= 0.03312095 RMS(Int)= 0.03135928 Iteration 2 RMS(Cart)= 0.02962736 RMS(Int)= 0.00062469 Iteration 3 RMS(Cart)= 0.00043686 RMS(Int)= 0.00052102 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00052102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.26318 0.01749 0.04939 0.00000 0.04951 4.31270 R2 4.26341 0.01752 0.04948 0.00000 0.04960 4.31301 R3 4.10185 0.00011 -0.00228 0.00000 -0.00228 4.09957 R4 4.10189 0.00011 -0.00228 0.00000 -0.00228 4.09961 R5 4.26341 0.01751 0.04947 0.00000 0.04959 4.31300 R6 4.83321 0.09516 0.38408 0.00000 0.38368 5.21689 R7 4.26332 0.01748 0.04937 0.00000 0.04949 4.31281 R8 4.10176 0.00012 -0.00224 0.00000 -0.00224 4.09952 R9 4.10186 0.00011 -0.00227 0.00000 -0.00227 4.09960 A1 2.01450 -0.00546 -0.01538 0.00000 -0.01588 1.99862 A2 2.01475 -0.00544 -0.01533 0.00000 -0.01583 1.99891 A3 2.01440 -0.00544 -0.01531 0.00000 -0.01580 1.99860 A4 2.01344 -0.00541 -0.01529 0.00000 -0.01578 1.99766 A5 2.04592 0.00496 0.00145 0.00000 0.00013 2.04606 A6 1.93630 -0.02145 -0.09305 0.00000 -0.09373 1.84257 A7 2.01435 -0.00544 -0.01532 0.00000 -0.01581 1.99854 A8 2.01367 -0.00543 -0.01531 0.00000 -0.01579 1.99788 A9 2.01467 -0.00547 -0.01539 0.00000 -0.01590 1.99878 A10 2.01491 -0.00545 -0.01536 0.00000 -0.01587 1.99905 A11 2.04560 0.00498 0.00149 0.00000 0.00016 2.04577 A12 1.93625 -0.02144 -0.09304 0.00000 -0.09372 1.84253 D1 -1.90381 -0.00310 -0.02095 0.00000 -0.02055 -1.92436 D2 1.90275 0.00313 0.02102 0.00000 0.02062 1.92337 D3 1.90395 0.00307 0.02083 0.00000 0.02044 1.92438 D4 -1.90455 -0.00305 -0.02076 0.00000 -0.02037 -1.92492 D5 1.90414 0.00306 0.02080 0.00000 0.02041 1.92456 D6 -1.90467 -0.00305 -0.02075 0.00000 -0.02036 -1.92503 D7 -1.90370 -0.00311 -0.02097 0.00000 -0.02057 -1.92427 D8 1.90297 0.00312 0.02102 0.00000 0.02062 1.92358 Item Value Threshold Converged? Maximum Force 0.095164 0.000450 NO RMS Force 0.019969 0.000300 NO Maximum Displacement 0.146015 0.001800 NO RMS Displacement 0.061771 0.001200 NO Predicted change in Energy=-2.920319D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.535159 0.392857 0.890325 2 17 0 0.738558 0.507285 1.049918 3 13 0 1.535001 -0.392688 -0.890390 4 17 0 -0.738771 -0.507221 -1.049967 5 17 0 -2.518657 2.312140 0.655020 6 17 0 2.460842 1.038220 -2.232593 7 17 0 -2.461202 -1.039313 2.231113 8 17 0 2.519288 -2.311381 -0.653427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 2.282181 0.000000 3 Al 3.635094 2.282339 0.000000 4 Cl 2.282347 2.760659 2.282240 0.000000 5 Cl 2.169397 3.744716 5.112390 3.744832 0.000000 6 Cl 5.112449 3.744734 2.169375 3.744932 5.895472 7 Cl 2.169419 3.745083 5.111902 3.743712 3.703999 8 Cl 5.112202 3.743964 2.169413 3.745288 6.962030 6 7 8 6 Cl 0.000000 7 Cl 6.961848 0.000000 8 Cl 3.703648 5.894404 0.000000 Stoichiometry Al2Cl6 Framework group C1[X(Al2Cl6)] Deg. of freedom 18 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.817612 -0.000104 -0.000628 2 17 0 0.000333 -0.000185 -1.380276 3 13 0 1.817482 -0.000114 0.000681 4 17 0 -0.000495 0.000068 1.380383 5 17 0 -2.947758 -1.851874 -0.000819 6 17 0 2.947714 -1.851806 0.000840 7 17 0 -2.947049 1.852124 0.000860 8 17 0 2.947355 1.851841 -0.001028 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8244807 0.3310277 0.2698006 Standard basis: 6-31G (6D, 7F) There are 104 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 104 basis functions, 368 primitive gaussians, 104 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1097.2246184989 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 104 RedAO= T NBF= 104 NBsUse= 104 1.00D-06 NBFU= 104 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -3246.28983894 A.U. after 11 cycles Convg = 0.5094D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.017049531 0.004335340 0.009864863 2 17 0.039159646 0.026908307 0.055684150 3 13 0.017045091 -0.004361639 -0.009852987 4 17 -0.039146322 -0.026895371 -0.055691067 5 17 0.001162370 0.001420574 -0.001492854 6 17 -0.001224378 0.002032084 -0.000135237 7 17 0.001220950 -0.002013167 0.000135132 8 17 -0.001167826 -0.001426128 0.001487999 ------------------------------------------------------------------- Cartesian Forces: Max 0.055691067 RMS 0.021938746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.052178178 RMS 0.011439597 Search for a local minimum. Step number 4 out of a maximum of 39 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.500 Quartic linear search produced a step of 1.00004. Iteration 1 RMS(Cart)= 0.03441865 RMS(Int)= 0.03121538 Iteration 2 RMS(Cart)= 0.03084447 RMS(Int)= 0.00066635 Iteration 3 RMS(Cart)= 0.00046131 RMS(Int)= 0.00056694 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00056694 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.31270 0.01327 0.04952 0.00000 0.04973 4.36243 R2 4.31301 0.01328 0.04960 0.00000 0.04981 4.36282 R3 4.09957 0.00089 -0.00228 0.00000 -0.00228 4.09729 R4 4.09961 0.00089 -0.00228 0.00000 -0.00228 4.09733 R5 4.31300 0.01328 0.04959 0.00000 0.04980 4.36279 R6 5.21689 0.05218 0.38370 0.00000 0.38304 5.59993 R7 4.31281 0.01325 0.04949 0.00000 0.04970 4.36251 R8 4.09952 0.00090 -0.00224 0.00000 -0.00224 4.09729 R9 4.09960 0.00089 -0.00227 0.00000 -0.00227 4.09733 A1 1.99862 -0.00354 -0.01588 0.00000 -0.01646 1.98216 A2 1.99891 -0.00353 -0.01583 0.00000 -0.01642 1.98250 A3 1.99860 -0.00352 -0.01580 0.00000 -0.01637 1.98223 A4 1.99766 -0.00350 -0.01578 0.00000 -0.01635 1.98131 A5 2.04606 0.00456 0.00013 0.00000 -0.00118 2.04487 A6 1.84257 -0.01052 -0.09373 0.00000 -0.09467 1.74791 A7 1.99854 -0.00353 -0.01581 0.00000 -0.01638 1.98217 A8 1.99788 -0.00350 -0.01580 0.00000 -0.01636 1.98151 A9 1.99878 -0.00355 -0.01590 0.00000 -0.01648 1.98230 A10 1.99905 -0.00354 -0.01587 0.00000 -0.01645 1.98260 A11 2.04577 0.00457 0.00016 0.00000 -0.00115 2.04461 A12 1.84253 -0.01052 -0.09372 0.00000 -0.09466 1.74788 D1 -1.92436 -0.00059 -0.02055 0.00000 -0.02022 -1.94458 D2 1.92337 0.00061 0.02062 0.00000 0.02029 1.94366 D3 1.92438 0.00057 0.02044 0.00000 0.02012 1.94450 D4 -1.92492 -0.00056 -0.02037 0.00000 -0.02006 -1.94497 D5 1.92456 0.00056 0.02041 0.00000 0.02010 1.94465 D6 -1.92503 -0.00055 -0.02036 0.00000 -0.02004 -1.94508 D7 -1.92427 -0.00060 -0.02057 0.00000 -0.02024 -1.94451 D8 1.92358 0.00061 0.02062 0.00000 0.02029 1.94387 Item Value Threshold Converged? Maximum Force 0.052178 0.000450 NO RMS Force 0.011440 0.000300 NO Maximum Displacement 0.145779 0.001800 NO RMS Displacement 0.064441 0.001200 NO Predicted change in Energy=-1.513763D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.495367 0.382633 0.867178 2 17 0 0.792732 0.544543 1.127062 3 13 0 1.495224 -0.382476 -0.867230 4 17 0 -0.792914 -0.544486 -1.127096 5 17 0 -2.479168 2.300519 0.632872 6 17 0 2.421391 1.046802 -2.209031 7 17 0 -2.421771 -1.047824 2.207593 8 17 0 2.479773 -2.299811 -0.631348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 2.308496 0.000000 3 Al 3.540790 2.308692 0.000000 4 Cl 2.308705 2.963358 2.308539 0.000000 5 Cl 2.168191 3.746066 5.024397 3.746331 0.000000 6 Cl 5.024458 3.746239 2.168191 3.746270 5.802043 7 Cl 2.168213 3.746494 5.023950 3.745221 3.700601 8 Cl 5.024224 3.745459 2.168214 3.746654 6.881307 6 7 8 6 Cl 0.000000 7 Cl 6.881152 0.000000 8 Cl 3.700312 5.801051 0.000000 Stoichiometry Al2Cl6 Framework group C1[X(Al2Cl6)] Deg. of freedom 18 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.770455 -0.000098 -0.000528 2 17 0 0.000270 -0.000191 -1.481638 3 13 0 1.770335 -0.000102 0.000566 4 17 0 -0.000410 0.000087 1.481720 5 17 0 -2.901040 -1.850187 -0.000785 6 17 0 2.901002 -1.850140 0.000841 7 17 0 -2.900390 1.850413 0.000811 8 17 0 2.900661 1.850171 -0.000978 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7991685 0.3369967 0.2769264 Standard basis: 6-31G (6D, 7F) There are 104 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 104 basis functions, 368 primitive gaussians, 104 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1094.7749861739 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 104 RedAO= T NBF= 104 NBsUse= 104 1.00D-06 NBFU= 104 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -3246.30810222 A.U. after 10 cycles Convg = 0.6445D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.014452045 0.003671687 0.008359749 2 17 0.021179266 0.014556853 0.030118322 3 13 0.014452668 -0.003696090 -0.008352297 4 17 -0.021169676 -0.014543347 -0.030124093 5 17 0.000918722 0.002079412 -0.001643299 6 17 -0.001003279 0.002569489 -0.000546339 7 17 0.000999150 -0.002555558 0.000550100 8 17 -0.000924807 -0.002082445 0.001637857 ------------------------------------------------------------------- Cartesian Forces: Max 0.030124093 RMS 0.012501189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.024699143 RMS 0.006359845 Search for a local minimum. Step number 5 out of a maximum of 39 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.500 Quartic linear search produced a step of 1.00005. Iteration 1 RMS(Cart)= 0.03604084 RMS(Int)= 0.03100937 Iteration 2 RMS(Cart)= 0.03209543 RMS(Int)= 0.00073160 Iteration 3 RMS(Cart)= 0.00048744 RMS(Int)= 0.00063961 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00063961 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.36243 0.01047 0.04973 0.00000 0.05005 4.41248 R2 4.36282 0.01047 0.04981 0.00000 0.05013 4.41295 R3 4.09729 0.00160 -0.00228 0.00000 -0.00228 4.09501 R4 4.09733 0.00160 -0.00228 0.00000 -0.00228 4.09505 R5 4.36279 0.01047 0.04980 0.00000 0.05012 4.41292 R6 5.59993 0.02470 0.38306 0.00000 0.38212 5.98205 R7 4.36251 0.01046 0.04970 0.00000 0.05002 4.41253 R8 4.09729 0.00160 -0.00224 0.00000 -0.00224 4.09505 R9 4.09733 0.00160 -0.00227 0.00000 -0.00227 4.09506 A1 1.98216 -0.00227 -0.01646 0.00000 -0.01714 1.96502 A2 1.98250 -0.00226 -0.01642 0.00000 -0.01710 1.96539 A3 1.98223 -0.00225 -0.01637 0.00000 -0.01704 1.96519 A4 1.98131 -0.00222 -0.01635 0.00000 -0.01701 1.96430 A5 2.04487 0.00458 -0.00118 0.00000 -0.00250 2.04237 A6 1.74791 -0.00337 -0.09467 0.00000 -0.09589 1.65202 A7 1.98217 -0.00225 -0.01638 0.00000 -0.01704 1.96512 A8 1.98151 -0.00223 -0.01636 0.00000 -0.01703 1.96449 A9 1.98230 -0.00227 -0.01648 0.00000 -0.01716 1.96514 A10 1.98260 -0.00227 -0.01645 0.00000 -0.01713 1.96546 A11 2.04461 0.00460 -0.00115 0.00000 -0.00247 2.04214 A12 1.74788 -0.00337 -0.09466 0.00000 -0.09588 1.65200 D1 -1.94458 0.00106 -0.02023 0.00000 -0.01996 -1.96455 D2 1.94366 -0.00104 0.02029 0.00000 0.02003 1.96369 D3 1.94450 -0.00107 0.02012 0.00000 0.01987 1.96438 D4 -1.94497 0.00109 -0.02006 0.00000 -0.01981 -1.96478 D5 1.94465 -0.00108 0.02010 0.00000 0.01985 1.96450 D6 -1.94508 0.00110 -0.02005 0.00000 -0.01980 -1.96487 D7 -1.94451 0.00106 -0.02024 0.00000 -0.01998 -1.96448 D8 1.94387 -0.00105 0.02029 0.00000 0.02002 1.96390 Item Value Threshold Converged? Maximum Force 0.024699 0.000450 NO RMS Force 0.006360 0.000300 NO Maximum Displacement 0.145436 0.001800 NO RMS Displacement 0.067474 0.001200 NO Predicted change in Energy=-5.841198D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.450164 0.371027 0.840897 2 17 0 0.846766 0.581716 1.204023 3 13 0 1.450035 -0.370882 -0.840935 4 17 0 -0.846917 -0.581661 -1.204047 5 17 0 -2.435285 2.287104 0.608505 6 17 0 2.377569 1.055826 -2.182614 7 17 0 -2.377969 -1.056782 2.181217 8 17 0 2.435864 -2.286447 -0.607045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 2.334982 0.000000 3 Al 3.433678 2.335215 0.000000 4 Cl 2.335234 3.165566 2.335009 0.000000 5 Cl 2.166984 3.746312 4.925595 3.746742 0.000000 6 Cl 4.925659 3.746658 2.167007 3.746501 5.698242 7 Cl 2.167007 3.746799 4.925188 3.745647 3.695711 8 Cl 4.925436 3.745872 2.167015 3.746913 6.791394 6 7 8 6 Cl 0.000000 7 Cl 6.791265 0.000000 8 Cl 3.695484 5.697322 0.000000 Stoichiometry Al2Cl6 Framework group C1[X(Al2Cl6)] Deg. of freedom 18 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.716895 -0.000092 -0.000424 2 17 0 0.000187 -0.000201 -1.582754 3 13 0 1.716783 -0.000090 0.000447 4 17 0 -0.000305 0.000106 1.582812 5 17 0 -2.849137 -1.847753 -0.000744 6 17 0 2.849105 -1.847727 0.000837 7 17 0 -2.848543 1.847958 0.000770 8 17 0 2.848779 1.847757 -0.000940 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7741793 0.3439075 0.2852192 Standard basis: 6-31G (6D, 7F) There are 104 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 104 basis functions, 368 primitive gaussians, 104 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1093.5810122920 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 104 RedAO= T NBF= 104 NBsUse= 104 1.00D-06 NBFU= 104 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -3246.31577336 A.U. after 10 cycles Convg = 0.6346D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.013226227 0.003359464 0.007650739 2 17 0.009254157 0.006362115 0.013156669 3 13 0.013231417 -0.003381425 -0.007647552 4 17 -0.009247795 -0.006348672 -0.013161449 5 17 0.000797220 0.002735642 -0.001878619 6 17 -0.000905356 0.003167200 -0.000899719 7 17 0.000900682 -0.003158150 0.000907384 8 17 -0.000804098 -0.002736174 0.001872546 ------------------------------------------------------------------- Cartesian Forces: Max 0.013231417 RMS 0.006875574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008764433 RMS 0.004064355 Search for a local minimum. Step number 6 out of a maximum of 39 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 Eigenvalues --- 0.01280 0.04817 0.11283 0.13118 0.13119 Eigenvalues --- 0.13119 0.13120 0.16663 0.16775 0.18433 Eigenvalues --- 0.19141 0.19498 0.19981 0.20492 0.20493 Eigenvalues --- 0.20496 0.20512 0.250001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.56373321D-03. Quartic linear search produced a step of 0.55625. Iteration 1 RMS(Cart)= 0.03447651 RMS(Int)= 0.00259772 Iteration 2 RMS(Cart)= 0.00310570 RMS(Int)= 0.00018375 Iteration 3 RMS(Cart)= 0.00000355 RMS(Int)= 0.00018373 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018373 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.41248 0.00876 0.02784 0.04643 0.07428 4.48676 R2 4.41295 0.00876 0.02789 0.04639 0.07429 4.48725 R3 4.09501 0.00226 -0.00127 0.01250 0.01123 4.10624 R4 4.09505 0.00226 -0.00127 0.01249 0.01122 4.10627 R5 4.41292 0.00876 0.02788 0.04640 0.07430 4.48721 R6 5.98205 0.00624 0.21256 0.00202 0.21453 6.19658 R7 4.41253 0.00876 0.02782 0.04642 0.07425 4.48678 R8 4.09505 0.00225 -0.00124 0.01247 0.01122 4.10627 R9 4.09506 0.00225 -0.00126 0.01248 0.01122 4.10628 A1 1.96502 -0.00136 -0.00954 -0.00751 -0.01708 1.94794 A2 1.96539 -0.00136 -0.00951 -0.00756 -0.01711 1.94829 A3 1.96519 -0.00136 -0.00948 -0.00751 -0.01702 1.94817 A4 1.96430 -0.00132 -0.00946 -0.00730 -0.01679 1.94751 A5 2.04237 0.00496 -0.00139 0.03260 0.03077 2.07314 A6 1.65202 0.00174 -0.05334 0.01877 -0.03479 1.61723 A7 1.96512 -0.00136 -0.00948 -0.00750 -0.01701 1.94812 A8 1.96449 -0.00133 -0.00947 -0.00734 -0.01684 1.94765 A9 1.96514 -0.00137 -0.00955 -0.00754 -0.01712 1.94802 A10 1.96546 -0.00137 -0.00953 -0.00758 -0.01715 1.94831 A11 2.04214 0.00498 -0.00137 0.03267 0.03086 2.07300 A12 1.65200 0.00174 -0.05333 0.01877 -0.03478 1.61721 D1 -1.96455 0.00230 -0.01111 0.01655 0.00570 -1.95885 D2 1.96369 -0.00229 0.01114 -0.01647 -0.00558 1.95811 D3 1.96438 -0.00231 0.01105 -0.01655 -0.00574 1.95863 D4 -1.96478 0.00232 -0.01102 0.01670 0.00592 -1.95886 D5 1.96450 -0.00232 0.01104 -0.01658 -0.00579 1.95871 D6 -1.96487 0.00233 -0.01101 0.01673 0.00596 -1.95891 D7 -1.96448 0.00230 -0.01111 0.01654 0.00568 -1.95880 D8 1.96390 -0.00230 0.01114 -0.01652 -0.00563 1.95827 Item Value Threshold Converged? Maximum Force 0.008764 0.000450 NO RMS Force 0.004064 0.000300 NO Maximum Displacement 0.081773 0.001800 NO RMS Displacement 0.036682 0.001200 NO Predicted change in Energy=-1.922092D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.450758 0.371083 0.841129 2 17 0 0.877053 0.602638 1.247251 3 13 0 1.450670 -0.370993 -0.841146 4 17 0 -0.877150 -0.602486 -1.247320 5 17 0 -2.414627 2.301844 0.586706 6 17 0 2.356174 1.081463 -2.179849 7 17 0 -2.356466 -1.082262 2.178729 8 17 0 2.415005 -2.301386 -0.585500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 2.374291 0.000000 3 Al 3.434969 2.374531 0.000000 4 Cl 2.374549 3.279091 2.374303 0.000000 5 Cl 2.172927 3.762815 4.911552 3.763325 0.000000 6 Cl 4.911586 3.763255 2.172945 3.762935 5.648336 7 Cl 2.172945 3.763268 4.911195 3.762495 3.740333 8 Cl 4.911363 3.762663 2.172951 3.763316 6.774152 6 7 8 6 Cl 0.000000 7 Cl 6.774059 0.000000 8 Cl 3.740197 5.647492 0.000000 Stoichiometry Al2Cl6 Framework group C1[X(Al2Cl6)] Deg. of freedom 18 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.717522 -0.000060 -0.000255 2 17 0 0.000043 -0.000225 -1.639533 3 13 0 1.717447 -0.000060 0.000259 4 17 0 -0.000112 0.000028 1.639558 5 17 0 -2.824186 -1.870061 -0.000562 6 17 0 2.824150 -1.870059 0.000658 7 17 0 -2.823665 1.870271 0.000622 8 17 0 2.823827 1.870138 -0.000747 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7462774 0.3455236 0.2865210 Standard basis: 6-31G (6D, 7F) There are 104 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 104 basis functions, 368 primitive gaussians, 104 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1086.4251475350 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 104 RedAO= T NBF= 104 NBsUse= 104 1.00D-06 NBFU= 104 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -3246.31869988 A.U. after 11 cycles Convg = 0.5449D-08 -V/T = 2.0020 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.008393105 0.002130106 0.004853054 2 17 0.002347771 0.001611845 0.003329996 3 13 0.008397476 -0.002144983 -0.004851727 4 17 -0.002344921 -0.001603904 -0.003332314 5 17 0.001236983 0.000805086 -0.001259891 6 17 -0.001279929 0.001447984 0.000199852 7 17 0.001278890 -0.001441058 -0.000192787 8 17 -0.001243165 -0.000805075 0.001253816 ------------------------------------------------------------------- Cartesian Forces: Max 0.008397476 RMS 0.003231495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004239056 RMS 0.002211126 Search for a local minimum. Step number 7 out of a maximum of 39 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 Trust test= 1.52D+00 RLast= 2.75D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.01280 0.03799 0.11068 0.12594 0.13504 Eigenvalues --- 0.13504 0.13504 0.13505 0.16638 0.18433 Eigenvalues --- 0.19078 0.19441 0.19792 0.20492 0.20493 Eigenvalues --- 0.20496 0.20679 0.250001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.64100952D-04. Quartic linear search produced a step of 0.55208. Iteration 1 RMS(Cart)= 0.02399513 RMS(Int)= 0.00029602 Iteration 2 RMS(Cart)= 0.00028609 RMS(Int)= 0.00005050 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.48676 0.00424 0.04101 0.01252 0.05349 4.54025 R2 4.48725 0.00423 0.04102 0.01245 0.05343 4.54068 R3 4.10624 0.00031 0.00620 -0.00256 0.00364 4.10988 R4 4.10627 0.00031 0.00620 -0.00257 0.00362 4.10990 R5 4.48721 0.00423 0.04102 0.01246 0.05344 4.54066 R6 6.19658 -0.00060 0.11844 -0.04453 0.07402 6.27060 R7 4.48678 0.00424 0.04099 0.01252 0.05348 4.54026 R8 4.10627 0.00031 0.00619 -0.00257 0.00362 4.10989 R9 4.10628 0.00031 0.00619 -0.00258 0.00362 4.10990 A1 1.94794 -0.00088 -0.00943 -0.00377 -0.01315 1.93480 A2 1.94829 -0.00088 -0.00945 -0.00383 -0.01323 1.93505 A3 1.94817 -0.00088 -0.00940 -0.00383 -0.01318 1.93499 A4 1.94751 -0.00085 -0.00927 -0.00369 -0.01291 1.93460 A5 2.07314 0.00373 0.01699 0.02204 0.03903 2.11217 A6 1.61723 0.00199 -0.01921 0.01903 -0.00006 1.61717 A7 1.94812 -0.00088 -0.00939 -0.00382 -0.01316 1.93496 A8 1.94765 -0.00086 -0.00930 -0.00372 -0.01297 1.93468 A9 1.94802 -0.00088 -0.00945 -0.00378 -0.01318 1.93483 A10 1.94831 -0.00088 -0.00947 -0.00384 -0.01326 1.93505 A11 2.07300 0.00373 0.01704 0.02207 0.03911 2.11211 A12 1.61721 0.00199 -0.01920 0.01903 -0.00005 1.61716 D1 -1.95885 0.00186 0.00314 0.01233 0.01552 -1.94334 D2 1.95811 -0.00184 -0.00308 -0.01222 -0.01534 1.94277 D3 1.95863 -0.00185 -0.00317 -0.01228 -0.01549 1.94314 D4 -1.95886 0.00186 0.00327 0.01234 0.01565 -1.94321 D5 1.95871 -0.00186 -0.00320 -0.01229 -0.01553 1.94318 D6 -1.95891 0.00187 0.00329 0.01236 0.01569 -1.94322 D7 -1.95880 0.00185 0.00314 0.01233 0.01550 -1.94330 D8 1.95827 -0.00185 -0.00311 -0.01226 -0.01541 1.94286 Item Value Threshold Converged? Maximum Force 0.004239 0.000450 NO RMS Force 0.002211 0.000300 NO Maximum Displacement 0.045626 0.001800 NO RMS Displacement 0.023927 0.001200 NO Predicted change in Energy=-6.761851D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.468040 0.375415 0.851060 2 17 0 0.887484 0.609863 1.262182 3 13 0 1.467989 -0.375383 -0.851063 4 17 0 -0.887537 -0.609655 -1.262283 5 17 0 -2.402073 2.319166 0.569268 6 17 0 2.342869 1.105607 -2.181955 7 17 0 -2.343021 -1.106190 2.181204 8 17 0 2.402228 -2.318922 -0.568413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 2.402599 0.000000 3 Al 3.475801 2.402811 0.000000 4 Cl 2.402824 3.318260 2.402601 0.000000 5 Cl 2.174854 3.771343 4.924969 3.771788 0.000000 6 Cl 4.924976 3.771736 2.174861 3.771398 5.617511 7 Cl 2.174863 3.771684 4.924685 3.771284 3.786144 8 Cl 4.924768 3.771381 2.174865 3.771685 6.774030 6 7 8 6 Cl 0.000000 7 Cl 6.773978 0.000000 8 Cl 3.786085 5.616805 0.000000 Stoichiometry Al2Cl6 Framework group C1[X(Al2Cl6)] Deg. of freedom 18 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.737918 -0.000027 -0.000122 2 17 0 -0.000050 -0.000211 -1.659127 3 13 0 1.737883 -0.000029 0.000117 4 17 0 0.000023 -0.000047 1.659132 5 17 0 -2.808771 -1.892978 -0.000348 6 17 0 2.808740 -1.892986 0.000419 7 17 0 -2.808361 1.893166 0.000425 8 17 0 2.808445 1.893098 -0.000498 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7284374 0.3464213 0.2859117 Standard basis: 6-31G (6D, 7F) There are 104 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 104 basis functions, 368 primitive gaussians, 104 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1081.3712074076 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 104 RedAO= T NBF= 104 NBsUse= 104 1.00D-06 NBFU= 104 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -3246.31960208 A.U. after 10 cycles Convg = 0.3652D-08 -V/T = 2.0020 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.003221769 0.000815725 0.001859183 2 17 -0.000638357 -0.000443701 -0.000919176 3 13 0.003223734 -0.000821579 -0.001859586 4 17 0.000639091 0.000445983 0.000919157 5 17 0.000993632 -0.000254399 -0.000578829 6 17 -0.000995228 0.000255783 0.000578401 7 17 0.000996331 -0.000251611 -0.000573751 8 17 -0.000997434 0.000253798 0.000574601 ------------------------------------------------------------------- Cartesian Forces: Max 0.003223734 RMS 0.001249681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002013237 RMS 0.000950170 Search for a local minimum. Step number 8 out of a maximum of 39 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 Trust test= 1.33D+00 RLast= 1.53D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.01280 0.03912 0.09077 0.11256 0.13431 Eigenvalues --- 0.13431 0.13431 0.13432 0.16776 0.18433 Eigenvalues --- 0.19064 0.19430 0.20078 0.20492 0.20493 Eigenvalues --- 0.20496 0.21305 0.250001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.64018144D-04. Quartic linear search produced a step of 0.32429. Iteration 1 RMS(Cart)= 0.01149099 RMS(Int)= 0.00010925 Iteration 2 RMS(Cart)= 0.00009340 RMS(Int)= 0.00005852 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005852 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.54025 0.00076 0.01735 -0.00268 0.01470 4.55495 R2 4.54068 0.00075 0.01733 -0.00274 0.01462 4.55530 R3 4.10988 -0.00058 0.00118 -0.00345 -0.00227 4.10761 R4 4.10990 -0.00058 0.00118 -0.00346 -0.00228 4.10762 R5 4.54066 0.00075 0.01733 -0.00273 0.01463 4.55528 R6 6.27060 -0.00187 0.02400 -0.03537 -0.01145 6.25916 R7 4.54026 0.00076 0.01734 -0.00268 0.01469 4.55495 R8 4.10989 -0.00058 0.00117 -0.00345 -0.00228 4.10761 R9 4.10990 -0.00058 0.00117 -0.00346 -0.00228 4.10762 A1 1.93480 -0.00051 -0.00426 -0.00130 -0.00563 1.92916 A2 1.93505 -0.00052 -0.00429 -0.00134 -0.00571 1.92934 A3 1.93499 -0.00052 -0.00427 -0.00135 -0.00570 1.92929 A4 1.93460 -0.00051 -0.00419 -0.00129 -0.00555 1.92905 A5 2.11217 0.00201 0.01266 0.00912 0.02179 2.13395 A6 1.61717 0.00089 -0.00002 0.00963 0.00959 1.62676 A7 1.93496 -0.00052 -0.00427 -0.00135 -0.00569 1.92927 A8 1.93468 -0.00051 -0.00421 -0.00130 -0.00558 1.92910 A9 1.93483 -0.00052 -0.00428 -0.00130 -0.00565 1.92918 A10 1.93505 -0.00052 -0.00430 -0.00134 -0.00572 1.92933 A11 2.11211 0.00201 0.01268 0.00913 0.02182 2.13393 A12 1.61716 0.00089 -0.00002 0.00963 0.00960 1.62676 D1 -1.94334 0.00096 0.00503 0.00537 0.01033 -1.93301 D2 1.94277 -0.00095 -0.00497 -0.00526 -0.01016 1.93261 D3 1.94314 -0.00095 -0.00502 -0.00532 -0.01026 1.93288 D4 -1.94321 0.00096 0.00507 0.00531 0.01031 -1.93290 D5 1.94318 -0.00095 -0.00503 -0.00532 -0.01028 1.93290 D6 -1.94322 0.00096 0.00509 0.00531 0.01033 -1.93290 D7 -1.94330 0.00096 0.00503 0.00536 0.01032 -1.93299 D8 1.94286 -0.00095 -0.00500 -0.00528 -0.01020 1.93266 Item Value Threshold Converged? Maximum Force 0.002013 0.000450 NO RMS Force 0.000950 0.000300 NO Maximum Displacement 0.021725 0.001800 NO RMS Displacement 0.011457 0.001200 NO Predicted change in Energy=-1.353735D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.479521 0.378313 0.857682 2 17 0 0.885864 0.608721 1.259896 3 13 0 1.479486 -0.378309 -0.857682 4 17 0 -0.885899 -0.608553 -1.259983 5 17 0 -2.395762 2.326949 0.560891 6 17 0 2.336217 1.116854 -2.182550 7 17 0 -2.336311 -1.117261 2.182051 8 17 0 2.395826 -2.326814 -0.560305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 2.410375 0.000000 3 Al 3.502952 2.410551 0.000000 4 Cl 2.410559 3.312203 2.410374 0.000000 5 Cl 2.173653 3.769614 4.934402 3.769939 0.000000 6 Cl 4.934401 3.769902 2.173655 3.769641 5.602002 7 Cl 2.173657 3.769853 4.934200 3.769625 3.807135 8 Cl 4.934239 3.769679 2.173657 3.769839 6.773028 6 7 8 6 Cl 0.000000 7 Cl 6.773000 0.000000 8 Cl 3.807109 5.601487 0.000000 Stoichiometry Al2Cl6 Framework group C1[X(Al2Cl6)] Deg. of freedom 18 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.751484 -0.000013 -0.000077 2 17 0 -0.000058 -0.000159 -1.656101 3 13 0 1.751468 -0.000015 0.000073 4 17 0 0.000049 -0.000054 1.656102 5 17 0 -2.801011 -1.903499 -0.000220 6 17 0 2.800990 -1.903507 0.000267 7 17 0 -2.800722 1.903637 0.000288 8 17 0 2.800764 1.903603 -0.000333 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7233536 0.3474199 0.2855745 Standard basis: 6-31G (6D, 7F) There are 104 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 104 basis functions, 368 primitive gaussians, 104 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1080.4302284462 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 104 RedAO= T NBF= 104 NBsUse= 104 1.00D-06 NBFU= 104 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -3246.31978427 A.U. after 10 cycles Convg = 0.4089D-08 -V/T = 2.0020 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000687744 0.000171450 0.000392195 2 17 -0.000872768 -0.000604833 -0.001251210 3 13 0.000688601 -0.000173297 -0.000392957 4 17 0.000872781 0.000605254 0.001251741 5 17 0.000540185 -0.000256625 -0.000258398 6 17 -0.000536678 0.000020437 0.000369520 7 17 0.000537970 -0.000018091 -0.000366557 8 17 -0.000542347 0.000255706 0.000255666 ------------------------------------------------------------------- Cartesian Forces: Max 0.001251741 RMS 0.000591652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001056112 RMS 0.000471418 Search for a local minimum. Step number 9 out of a maximum of 39 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 9 Trust test= 1.35D+00 RLast= 5.70D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.01280 0.04361 0.05742 0.11463 0.13270 Eigenvalues --- 0.13271 0.13271 0.13271 0.16886 0.18433 Eigenvalues --- 0.19072 0.19441 0.20462 0.20492 0.20493 Eigenvalues --- 0.20496 0.21347 0.250001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.20817164D-05. Quartic linear search produced a step of 0.46930. Iteration 1 RMS(Cart)= 0.00713258 RMS(Int)= 0.00004817 Iteration 2 RMS(Cart)= 0.00003324 RMS(Int)= 0.00003763 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003763 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.55495 -0.00037 0.00690 -0.00675 0.00016 4.55511 R2 4.55530 -0.00037 0.00686 -0.00680 0.00008 4.55537 R3 4.10761 -0.00042 -0.00107 -0.00156 -0.00262 4.10498 R4 4.10762 -0.00042 -0.00107 -0.00156 -0.00263 4.10499 R5 4.55528 -0.00037 0.00686 -0.00679 0.00009 4.55537 R6 6.25916 -0.00106 -0.00537 -0.01899 -0.02441 6.23475 R7 4.55495 -0.00037 0.00689 -0.00675 0.00016 4.55510 R8 4.10761 -0.00042 -0.00107 -0.00156 -0.00263 4.10498 R9 4.10762 -0.00042 -0.00107 -0.00156 -0.00263 4.10499 A1 1.92916 -0.00030 -0.00264 -0.00012 -0.00281 1.92635 A2 1.92934 -0.00031 -0.00268 -0.00015 -0.00288 1.92646 A3 1.92929 -0.00031 -0.00267 -0.00015 -0.00288 1.92641 A4 1.92905 -0.00030 -0.00260 -0.00012 -0.00278 1.92627 A5 2.13395 0.00098 0.01022 0.00192 0.01215 2.14610 A6 1.62676 0.00017 0.00450 0.00292 0.00741 1.63417 A7 1.92927 -0.00031 -0.00267 -0.00015 -0.00287 1.92640 A8 1.92910 -0.00030 -0.00262 -0.00013 -0.00280 1.92629 A9 1.92918 -0.00030 -0.00265 -0.00012 -0.00282 1.92636 A10 1.92933 -0.00031 -0.00268 -0.00014 -0.00288 1.92646 A11 2.13393 0.00098 0.01024 0.00192 0.01216 2.14609 A12 1.62676 0.00017 0.00450 0.00292 0.00741 1.63417 D1 -1.93301 0.00042 0.00485 0.00130 0.00611 -1.92690 D2 1.93261 -0.00041 -0.00477 -0.00123 -0.00596 1.92665 D3 1.93288 -0.00041 -0.00482 -0.00127 -0.00604 1.92684 D4 -1.93290 0.00041 0.00484 0.00125 0.00605 -1.92685 D5 1.93290 -0.00041 -0.00482 -0.00127 -0.00605 1.92685 D6 -1.93290 0.00041 0.00485 0.00125 0.00605 -1.92684 D7 -1.93299 0.00041 0.00484 0.00130 0.00610 -1.92689 D8 1.93266 -0.00041 -0.00479 -0.00124 -0.00598 1.92668 Item Value Threshold Converged? Maximum Force 0.001056 0.000450 NO RMS Force 0.000471 0.000300 NO Maximum Displacement 0.011372 0.001800 NO RMS Displacement 0.007127 0.001200 NO Predicted change in Energy=-4.112409D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.484740 0.379629 0.860692 2 17 0 0.882423 0.606302 1.254996 3 13 0 1.484711 -0.379640 -0.860693 4 17 0 -0.882451 -0.606204 -1.255053 5 17 0 -2.390721 2.330234 0.555620 6 17 0 2.331012 1.122872 -2.181665 7 17 0 -2.331081 -1.123131 2.181356 8 17 0 2.390748 -2.330162 -0.555252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 2.410460 0.000000 3 Al 3.515294 2.410596 0.000000 4 Cl 2.410601 3.299287 2.410457 0.000000 5 Cl 2.172264 3.764909 4.936429 3.765114 0.000000 6 Cl 4.936426 3.765089 2.172264 3.764924 5.589742 7 Cl 2.172265 3.765061 4.936306 3.764924 3.817369 8 Cl 4.936322 3.764952 2.172265 3.765047 6.768735 6 7 8 6 Cl 0.000000 7 Cl 6.768721 0.000000 8 Cl 3.817359 5.589420 0.000000 Stoichiometry Al2Cl6 Framework group C1[X(Al2Cl6)] Deg. of freedom 18 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.757650 -0.000007 0.000062 2 17 0 0.000039 -0.000101 1.649644 3 13 0 -1.757644 -0.000008 -0.000060 4 17 0 -0.000038 -0.000036 -1.649643 5 17 0 2.794877 -1.908642 0.000131 6 17 0 -2.794865 -1.908647 -0.000160 7 17 0 2.794701 1.908726 -0.000184 8 17 0 -2.794719 1.908712 0.000211 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7220746 0.3486385 0.2857135 Standard basis: 6-31G (6D, 7F) There are 104 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 104 basis functions, 368 primitive gaussians, 104 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1080.9565472959 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 104 RedAO= T NBF= 104 NBsUse= 104 1.00D-06 NBFU= 104 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) 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. SCF Done: E(RB+HF-LYP) = -3246.31983570 A.U. after 10 cycles Convg = 0.4484D-08 -V/T = 2.0020 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000346474 -0.000091338 -0.000205983 2 17 -0.000441688 -0.000307354 -0.000635484 3 13 -0.000346039 0.000090932 0.000205487 4 17 0.000441453 0.000307385 0.000635887 5 17 0.000176840 -0.000061647 -0.000096049 6 17 -0.000176483 0.000029757 0.000110863 7 17 0.000177435 -0.000028556 -0.000109056 8 17 -0.000177991 0.000060821 0.000094337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000635887 RMS 0.000281755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000533647 RMS 0.000247669 Search for a local minimum. Step number 10 out of a maximum of 39 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 9 10 Trust test= 1.25D+00 RLast= 3.72D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.01280 0.03395 0.05534 0.11600 0.13156 Eigenvalues --- 0.13156 0.13156 0.13156 0.16953 0.18433 Eigenvalues --- 0.19080 0.19333 0.19453 0.20492 0.20493 Eigenvalues --- 0.20496 0.20954 0.250001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.01813848D-05. Quartic linear search produced a step of 0.31076. Iteration 1 RMS(Cart)= 0.00325812 RMS(Int)= 0.00000650 Iteration 2 RMS(Cart)= 0.00000272 RMS(Int)= 0.00000604 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000604 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.55511 -0.00053 0.00005 -0.00450 -0.00444 4.55066 R2 4.55537 -0.00053 0.00002 -0.00452 -0.00450 4.55088 R3 4.10498 -0.00012 -0.00082 -0.00022 -0.00103 4.10395 R4 4.10499 -0.00012 -0.00082 -0.00022 -0.00103 4.10395 R5 4.55537 -0.00053 0.00003 -0.00452 -0.00449 4.55087 R6 6.23475 -0.00017 -0.00758 -0.00438 -0.01197 6.22278 R7 4.55510 -0.00053 0.00005 -0.00449 -0.00444 4.55066 R8 4.10498 -0.00012 -0.00082 -0.00022 -0.00103 4.10395 R9 4.10499 -0.00012 -0.00082 -0.00022 -0.00103 4.10395 A1 1.92635 -0.00015 -0.00087 0.00002 -0.00086 1.92549 A2 1.92646 -0.00015 -0.00089 0.00000 -0.00090 1.92557 A3 1.92641 -0.00015 -0.00089 0.00000 -0.00090 1.92552 A4 1.92627 -0.00015 -0.00086 0.00002 -0.00085 1.92541 A5 2.14610 0.00035 0.00377 -0.00031 0.00346 2.14957 A6 1.63417 -0.00017 0.00230 -0.00054 0.00176 1.63593 A7 1.92640 -0.00015 -0.00089 0.00001 -0.00089 1.92550 A8 1.92629 -0.00015 -0.00087 0.00002 -0.00086 1.92543 A9 1.92636 -0.00015 -0.00088 0.00002 -0.00086 1.92550 A10 1.92646 -0.00015 -0.00089 0.00001 -0.00090 1.92556 A11 2.14609 0.00035 0.00378 -0.00031 0.00347 2.14956 A12 1.63417 -0.00017 0.00230 -0.00054 0.00176 1.63593 D1 -1.92690 0.00011 0.00190 -0.00019 0.00170 -1.92521 D2 1.92665 -0.00011 -0.00185 0.00023 -0.00161 1.92505 D3 1.92684 -0.00011 -0.00188 0.00021 -0.00166 1.92518 D4 -1.92685 0.00011 0.00188 -0.00022 0.00165 -1.92520 D5 1.92685 -0.00011 -0.00188 0.00021 -0.00166 1.92519 D6 -1.92684 0.00011 0.00188 -0.00022 0.00165 -1.92519 D7 -1.92689 0.00011 0.00189 -0.00020 0.00169 -1.92520 D8 1.92668 -0.00011 -0.00186 0.00023 -0.00162 1.92506 Item Value Threshold Converged? Maximum Force 0.000534 0.000450 NO RMS Force 0.000248 0.000300 YES Maximum Displacement 0.006181 0.001800 NO RMS Displacement 0.003259 0.001200 NO Predicted change in Energy=-8.154516D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.484512 0.379564 0.860552 2 17 0 0.880740 0.605107 1.252594 3 13 0 1.484484 -0.379579 -0.860555 4 17 0 -0.880766 -0.605057 -1.252629 5 17 0 -2.387500 2.330576 0.553115 6 17 0 2.327749 1.124931 -2.180293 7 17 0 -2.327810 -1.125109 2.180085 8 17 0 2.387517 -2.330532 -0.552868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 2.408108 0.000000 3 Al 3.514747 2.408218 0.000000 4 Cl 2.408220 3.292954 2.408106 0.000000 5 Cl 2.171716 3.761370 4.933119 3.761502 0.000000 6 Cl 4.933117 3.761485 2.171717 3.761381 5.581995 7 Cl 2.171718 3.761473 4.933041 3.761372 3.819993 8 Cl 4.933050 3.761389 2.171717 3.761463 6.763868 6 7 8 6 Cl 0.000000 7 Cl 6.763860 0.000000 8 Cl 3.819988 5.581791 0.000000 Stoichiometry Al2Cl6 Framework group C1[X(Al2Cl6)] Deg. of freedom 18 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.757375 -0.000005 -0.000058 2 17 0 -0.000023 -0.000064 -1.646477 3 13 0 1.757372 -0.000006 0.000058 4 17 0 0.000022 -0.000019 1.646477 5 17 0 -2.791001 -1.909971 -0.000087 6 17 0 2.790994 -1.909974 0.000106 7 17 0 -2.790890 1.910022 0.000128 8 17 0 2.790900 1.910014 -0.000147 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7221039 0.3495513 0.2860942 Standard basis: 6-31G (6D, 7F) There are 104 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 104 basis functions, 368 primitive gaussians, 104 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1081.7191642107 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 104 RedAO= T NBF= 104 NBsUse= 104 1.00D-06 NBFU= 104 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) 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. SCF Done: E(RB+HF-LYP) = -3246.31984597 A.U. after 10 cycles Convg = 0.3371D-08 -V/T = 2.0020 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000300660 -0.000079201 -0.000178575 2 17 -0.000081283 -0.000058557 -0.000120908 3 13 -0.000300287 0.000078795 0.000178420 4 17 0.000081073 0.000058729 0.000121053 5 17 0.000039262 0.000041232 -0.000048279 6 17 -0.000041206 0.000062285 -0.000000634 7 17 0.000041809 -0.000061512 0.000001878 8 17 -0.000040027 -0.000041771 0.000047045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000300660 RMS 0.000116967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000274149 RMS 0.000126154 Search for a local minimum. Step number 11 out of a maximum of 39 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 9 10 11 Trust test= 1.26D+00 RLast= 1.69D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.01279 0.03661 0.05426 0.11636 0.13127 Eigenvalues --- 0.13127 0.13128 0.13128 0.14439 0.16969 Eigenvalues --- 0.18433 0.19084 0.19457 0.20492 0.20493 Eigenvalues --- 0.20496 0.21200 0.250001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.05242889D-06. Quartic linear search produced a step of 0.34598. Iteration 1 RMS(Cart)= 0.00215145 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.55066 -0.00027 -0.00154 -0.00092 -0.00246 4.54821 R2 4.55088 -0.00027 -0.00156 -0.00094 -0.00250 4.54838 R3 4.10395 0.00003 -0.00036 0.00028 -0.00008 4.10387 R4 4.10395 0.00003 -0.00036 0.00028 -0.00008 4.10387 R5 4.55087 -0.00027 -0.00155 -0.00094 -0.00250 4.54838 R6 6.22278 0.00015 -0.00414 0.00291 -0.00123 6.22155 R7 4.55066 -0.00027 -0.00154 -0.00092 -0.00246 4.54820 R8 4.10395 0.00003 -0.00036 0.00028 -0.00008 4.10387 R9 4.10395 0.00003 -0.00036 0.00028 -0.00008 4.10387 A1 1.92549 -0.00007 -0.00030 -0.00026 -0.00056 1.92492 A2 1.92557 -0.00008 -0.00031 -0.00028 -0.00059 1.92498 A3 1.92552 -0.00008 -0.00031 -0.00027 -0.00058 1.92493 A4 1.92541 -0.00007 -0.00030 -0.00026 -0.00055 1.92486 A5 2.14957 0.00014 0.00120 0.00014 0.00134 2.15091 A6 1.63593 -0.00016 0.00061 -0.00126 -0.00065 1.63528 A7 1.92550 -0.00008 -0.00031 -0.00027 -0.00058 1.92492 A8 1.92543 -0.00007 -0.00030 -0.00026 -0.00056 1.92487 A9 1.92550 -0.00007 -0.00030 -0.00027 -0.00057 1.92493 A10 1.92556 -0.00008 -0.00031 -0.00028 -0.00059 1.92497 A11 2.14956 0.00014 0.00120 0.00014 0.00134 2.15090 A12 1.63593 -0.00016 0.00061 -0.00126 -0.00065 1.63528 D1 -1.92521 0.00003 0.00059 -0.00015 0.00043 -1.92477 D2 1.92505 -0.00002 -0.00056 0.00018 -0.00038 1.92467 D3 1.92518 -0.00003 -0.00057 0.00016 -0.00041 1.92477 D4 -1.92520 0.00003 0.00057 -0.00016 0.00041 -1.92478 D5 1.92519 -0.00003 -0.00057 0.00016 -0.00042 1.92477 D6 -1.92519 0.00003 0.00057 -0.00016 0.00041 -1.92478 D7 -1.92520 0.00003 0.00059 -0.00015 0.00043 -1.92477 D8 1.92506 -0.00003 -0.00056 0.00018 -0.00038 1.92468 Item Value Threshold Converged? Maximum Force 0.000274 0.000450 YES RMS Force 0.000126 0.000300 YES Maximum Displacement 0.004487 0.001800 NO RMS Displacement 0.002152 0.001200 NO Predicted change in Energy=-1.756254D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.483257 0.379236 0.859816 2 17 0 0.880571 0.604968 1.252352 3 13 0 1.483230 -0.379254 -0.859818 4 17 0 -0.880597 -0.604949 -1.252373 5 17 0 -2.385155 2.330555 0.551425 6 17 0 2.325382 1.126154 -2.179173 7 17 0 -2.325436 -1.126278 2.179034 8 17 0 2.385162 -2.330533 -0.551263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 2.406808 0.000000 3 Al 3.511765 2.406897 0.000000 4 Cl 2.406899 3.292303 2.406806 0.000000 5 Cl 2.171675 3.759510 4.929410 3.759597 0.000000 6 Cl 4.929409 3.759585 2.171675 3.759518 5.576370 7 Cl 2.171676 3.759579 4.929362 3.759508 3.821305 8 Cl 4.929367 3.759520 2.171676 3.759572 6.759999 6 7 8 6 Cl 0.000000 7 Cl 6.759995 0.000000 8 Cl 3.821302 5.576243 0.000000 Stoichiometry Al2Cl6 Framework group C1[X(Al2Cl6)] Deg. of freedom 18 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.755884 -0.000004 -0.000050 2 17 0 -0.000015 -0.000040 -1.646151 3 13 0 1.755882 -0.000004 0.000051 4 17 0 0.000015 -0.000010 1.646152 5 17 0 -2.788187 -1.910637 -0.000056 6 17 0 2.788183 -1.910639 0.000069 7 17 0 -2.788119 1.910668 0.000089 8 17 0 2.788125 1.910663 -0.000102 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7218193 0.3501658 0.2864366 Standard basis: 6-31G (6D, 7F) There are 104 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 104 basis functions, 368 primitive gaussians, 104 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1082.1469373480 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 104 RedAO= T NBF= 104 NBsUse= 104 1.00D-06 NBFU= 104 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) 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. SCF Done: E(RB+HF-LYP) = -3246.31984824 A.U. after 7 cycles Convg = 0.2759D-08 -V/T = 2.0020 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000115956 -0.000031629 -0.000070748 2 17 0.000034497 0.000021666 0.000044922 3 13 -0.000115661 0.000031185 0.000070772 4 17 -0.000034660 -0.000021460 -0.000044902 5 17 0.000001820 0.000043704 -0.000022756 6 17 -0.000003481 0.000045239 -0.000019243 7 17 0.000003872 -0.000044702 0.000020071 8 17 -0.000002344 -0.000044004 0.000021884 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115956 RMS 0.000048245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000141427 RMS 0.000052031 Search for a local minimum. Step number 12 out of a maximum of 39 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 Trust test= 1.29D+00 RLast= 5.87D-03 DXMaxT set to 6.00D-01 Eigenvalues --- 0.01279 0.04525 0.05472 0.08766 0.11635 Eigenvalues --- 0.13133 0.13133 0.13134 0.13135 0.16969 Eigenvalues --- 0.18433 0.19083 0.19457 0.20492 0.20493 Eigenvalues --- 0.20496 0.20909 0.250001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.87812408D-07. Quartic linear search produced a step of 0.40929. Iteration 1 RMS(Cart)= 0.00137740 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.54821 -0.00008 -0.00101 0.00029 -0.00072 4.54749 R2 4.54838 -0.00008 -0.00102 0.00027 -0.00075 4.54763 R3 4.10387 0.00004 -0.00003 0.00021 0.00018 4.10405 R4 4.10387 0.00004 -0.00003 0.00021 0.00018 4.10405 R5 4.54838 -0.00008 -0.00102 0.00027 -0.00075 4.54762 R6 6.22155 0.00014 -0.00050 0.00269 0.00218 6.22373 R7 4.54820 -0.00008 -0.00101 0.00029 -0.00072 4.54749 R8 4.10387 0.00004 -0.00003 0.00021 0.00018 4.10405 R9 4.10387 0.00004 -0.00003 0.00021 0.00018 4.10405 A1 1.92492 -0.00003 -0.00023 -0.00017 -0.00040 1.92452 A2 1.92498 -0.00003 -0.00024 -0.00018 -0.00042 1.92455 A3 1.92493 -0.00003 -0.00024 -0.00018 -0.00042 1.92452 A4 1.92486 -0.00003 -0.00023 -0.00016 -0.00039 1.92447 A5 2.15091 0.00005 0.00055 0.00016 0.00071 2.15161 A6 1.63528 -0.00008 -0.00027 -0.00069 -0.00096 1.63432 A7 1.92492 -0.00003 -0.00024 -0.00018 -0.00041 1.92451 A8 1.92487 -0.00003 -0.00023 -0.00017 -0.00039 1.92448 A9 1.92493 -0.00003 -0.00023 -0.00017 -0.00041 1.92453 A10 1.92497 -0.00003 -0.00024 -0.00018 -0.00042 1.92455 A11 2.15090 0.00005 0.00055 0.00016 0.00071 2.15161 A12 1.63528 -0.00008 -0.00027 -0.00069 -0.00096 1.63432 D1 -1.92477 0.00001 0.00018 -0.00005 0.00012 -1.92465 D2 1.92467 -0.00001 -0.00015 0.00007 -0.00008 1.92459 D3 1.92477 -0.00001 -0.00017 0.00006 -0.00011 1.92466 D4 -1.92478 0.00001 0.00017 -0.00005 0.00011 -1.92467 D5 1.92477 -0.00001 -0.00017 0.00006 -0.00011 1.92466 D6 -1.92478 0.00001 0.00017 -0.00005 0.00011 -1.92467 D7 -1.92477 0.00001 0.00018 -0.00006 0.00012 -1.92465 D8 1.92468 -0.00001 -0.00016 0.00007 -0.00009 1.92460 Item Value Threshold Converged? Maximum Force 0.000141 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.002746 0.001800 NO RMS Displacement 0.001378 0.001200 NO Predicted change in Energy=-4.534246D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.482354 0.378998 0.859282 2 17 0 0.880882 0.605168 1.252796 3 13 0 1.482328 -0.379019 -0.859283 4 17 0 -0.880908 -0.605168 -1.252807 5 17 0 -2.383725 2.330583 0.550369 6 17 0 2.323937 1.126945 -2.178505 7 17 0 -2.323983 -1.127030 2.178419 8 17 0 2.383722 -2.330578 -0.550270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 2.406427 0.000000 3 Al 3.509615 2.406499 0.000000 4 Cl 2.406500 3.293457 2.406426 0.000000 5 Cl 2.171769 3.758739 4.927011 3.758795 0.000000 6 Cl 4.927010 3.758788 2.171769 3.758745 5.572933 7 Cl 2.171769 3.758783 4.926983 3.758739 3.822198 8 Cl 4.926986 3.758746 2.171769 3.758777 6.757690 6 7 8 6 Cl 0.000000 7 Cl 6.757688 0.000000 8 Cl 3.822197 5.572859 0.000000 Stoichiometry Al2Cl6 Framework group C1[X(Al2Cl6)] Deg. of freedom 18 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.754808 -0.000002 -0.000041 2 17 0 -0.000012 -0.000024 -1.646729 3 13 0 1.754807 -0.000002 0.000041 4 17 0 0.000012 -0.000005 1.646729 5 17 0 -2.786468 -1.911090 -0.000032 6 17 0 2.786466 -1.911091 0.000040 7 17 0 -2.786428 1.911108 0.000058 8 17 0 2.786431 1.911105 -0.000067 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7214363 0.3505059 0.2866469 Standard basis: 6-31G (6D, 7F) There are 104 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 104 basis functions, 368 primitive gaussians, 104 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1082.3126462522 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 104 RedAO= T NBF= 104 NBsUse= 104 1.00D-06 NBFU= 104 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) 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. SCF Done: E(RB+HF-LYP) = -3246.31984878 A.U. after 7 cycles Convg = 0.1472D-08 -V/T = 2.0020 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000005904 -0.000003070 -0.000006275 2 17 0.000032362 0.000020602 0.000042648 3 13 -0.000005713 0.000002759 0.000006330 4 17 -0.000032479 -0.000020457 -0.000042661 5 17 -0.000002955 0.000017035 -0.000006306 6 17 0.000002312 0.000015736 -0.000009200 7 17 -0.000002060 -0.000015400 0.000009717 8 17 0.000002629 -0.000017205 0.000005747 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042661 RMS 0.000018367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000049286 RMS 0.000012755 Search for a local minimum. Step number 13 out of a maximum of 39 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 Trust test= 1.20D+00 RLast= 3.37D-03 DXMaxT set to 6.00D-01 Eigenvalues --- 0.01279 0.03344 0.05318 0.08732 0.11628 Eigenvalues --- 0.13144 0.13144 0.13145 0.13148 0.16967 Eigenvalues --- 0.18434 0.19083 0.19455 0.20368 0.20492 Eigenvalues --- 0.20493 0.20496 0.250001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.01938982D-08. Quartic linear search produced a step of 0.25135. Iteration 1 RMS(Cart)= 0.00039744 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.54749 0.00000 -0.00018 0.00037 0.00019 4.54768 R2 4.54763 0.00000 -0.00019 0.00036 0.00017 4.54779 R3 4.10405 0.00002 0.00004 0.00006 0.00011 4.10416 R4 4.10405 0.00002 0.00004 0.00006 0.00011 4.10416 R5 4.54762 0.00000 -0.00019 0.00036 0.00017 4.54779 R6 6.22373 0.00005 0.00055 0.00093 0.00148 6.22521 R7 4.54749 0.00000 -0.00018 0.00037 0.00019 4.54768 R8 4.10405 0.00002 0.00004 0.00006 0.00011 4.10416 R9 4.10405 0.00002 0.00004 0.00006 0.00011 4.10416 A1 1.92452 -0.00001 -0.00010 -0.00004 -0.00014 1.92438 A2 1.92455 -0.00001 -0.00011 -0.00005 -0.00015 1.92440 A3 1.92452 -0.00001 -0.00010 -0.00004 -0.00015 1.92437 A4 1.92447 -0.00001 -0.00010 -0.00004 -0.00013 1.92434 A5 2.15161 0.00001 0.00018 0.00006 0.00023 2.15185 A6 1.63432 -0.00001 -0.00024 -0.00013 -0.00037 1.63395 A7 1.92451 -0.00001 -0.00010 -0.00004 -0.00015 1.92437 A8 1.92448 -0.00001 -0.00010 -0.00004 -0.00014 1.92434 A9 1.92453 -0.00001 -0.00010 -0.00004 -0.00014 1.92438 A10 1.92455 -0.00001 -0.00011 -0.00005 -0.00015 1.92440 A11 2.15161 0.00001 0.00018 0.00006 0.00023 2.15185 A12 1.63432 -0.00001 -0.00024 -0.00013 -0.00037 1.63395 D1 -1.92465 0.00000 0.00003 0.00000 0.00003 -1.92462 D2 1.92459 0.00000 -0.00002 0.00001 -0.00001 1.92458 D3 1.92466 0.00000 -0.00003 0.00000 -0.00003 1.92463 D4 -1.92467 0.00000 0.00003 0.00000 0.00003 -1.92464 D5 1.92466 0.00000 -0.00003 0.00000 -0.00003 1.92463 D6 -1.92467 0.00000 0.00003 0.00000 0.00003 -1.92463 D7 -1.92465 0.00000 0.00003 0.00000 0.00003 -1.92462 D8 1.92460 0.00000 -0.00002 0.00001 -0.00001 1.92458 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000703 0.001800 YES RMS Displacement 0.000397 0.001200 YES Predicted change in Energy=-5.270986D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.4064 -DE/DX = 0.0 ! ! R2 R(1,4) 2.4065 -DE/DX = 0.0 ! ! R3 R(1,5) 2.1718 -DE/DX = 0.0 ! ! R4 R(1,7) 2.1718 -DE/DX = 0.0 ! ! R5 R(2,3) 2.4065 -DE/DX = 0.0 ! ! R6 R(2,4) 3.2935 -DE/DX = 0.0 ! ! R7 R(3,4) 2.4064 -DE/DX = 0.0 ! ! R8 R(3,6) 2.1718 -DE/DX = 0.0 ! ! R9 R(3,8) 2.1718 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.2669 -DE/DX = 0.0 ! ! A2 A(2,1,7) 110.2688 -DE/DX = 0.0 ! ! A3 A(4,1,5) 110.2667 -DE/DX = 0.0 ! ! A4 A(4,1,7) 110.2642 -DE/DX = 0.0 ! ! A5 A(5,1,7) 123.2783 -DE/DX = 0.0 ! ! A6 A(1,2,3) 93.6398 -DE/DX = 0.0 ! ! A7 A(2,3,6) 110.2664 -DE/DX = 0.0 ! ! A8 A(2,3,8) 110.2645 -DE/DX = 0.0 ! ! A9 A(4,3,6) 110.2672 -DE/DX = 0.0 ! ! A10 A(4,3,8) 110.2686 -DE/DX = 0.0 ! ! A11 A(6,3,8) 123.2782 -DE/DX = 0.0 ! ! A12 A(1,4,3) 93.6398 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -110.2744 -DE/DX = 0.0 ! ! D2 D(7,1,2,3) 110.2708 -DE/DX = 0.0 ! ! D3 D(5,1,4,3) 110.2747 -DE/DX = 0.0 ! ! D4 D(7,1,4,3) -110.2754 -DE/DX = 0.0 ! ! D5 D(1,2,3,6) 110.275 -DE/DX = 0.0 ! ! D6 D(1,2,3,8) -110.2752 -DE/DX = 0.0 ! ! D7 D(6,3,4,1) -110.2741 -DE/DX = 0.0 ! ! D8 D(8,3,4,1) 110.2712 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.482354 0.378998 0.859282 2 17 0 0.880882 0.605168 1.252796 3 13 0 1.482328 -0.379019 -0.859283 4 17 0 -0.880908 -0.605168 -1.252807 5 17 0 -2.383725 2.330583 0.550369 6 17 0 2.323937 1.126945 -2.178505 7 17 0 -2.323983 -1.127030 2.178419 8 17 0 2.383722 -2.330578 -0.550270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 2.406427 0.000000 3 Al 3.509615 2.406499 0.000000 4 Cl 2.406500 3.293457 2.406426 0.000000 5 Cl 2.171769 3.758739 4.927011 3.758795 0.000000 6 Cl 4.927010 3.758788 2.171769 3.758745 5.572933 7 Cl 2.171769 3.758783 4.926983 3.758739 3.822198 8 Cl 4.926986 3.758746 2.171769 3.758777 6.757690 6 7 8 6 Cl 0.000000 7 Cl 6.757688 0.000000 8 Cl 3.822197 5.572859 0.000000 Stoichiometry Al2Cl6 Framework group C1[X(Al2Cl6)] Deg. of freedom 18 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.754808 -0.000002 -0.000041 2 17 0 -0.000012 -0.000024 -1.646729 3 13 0 1.754807 -0.000002 0.000041 4 17 0 0.000012 -0.000005 1.646729 5 17 0 -2.786468 -1.911090 -0.000032 6 17 0 2.786466 -1.911091 0.000040 7 17 0 -2.786428 1.911108 0.000058 8 17 0 2.786431 1.911105 -0.000067 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7214363 0.3505059 0.2866469 ********************************************************************** 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.60448-101.60446-101.55592-101.55592-101.55591 Alpha occ. eigenvalues -- -101.55591 -56.22256 -56.22254 -9.53851 -9.53845 Alpha occ. eigenvalues -- -9.48972 -9.48970 -9.48969 -9.48968 -7.29740 Alpha occ. eigenvalues -- -7.29738 -7.29534 -7.29532 -7.29108 -7.29104 Alpha occ. eigenvalues -- -7.25077 -7.25077 -7.25076 -7.25076 -7.24345 Alpha occ. eigenvalues -- -7.24345 -7.24343 -7.24342 -7.24322 -7.24321 Alpha occ. eigenvalues -- -7.24320 -7.24319 -4.31157 -4.31155 -2.86457 Alpha occ. eigenvalues -- -2.86457 -2.86444 -2.86443 -2.86361 -2.86360 Alpha occ. eigenvalues -- -0.91844 -0.89414 -0.85971 -0.85691 -0.84988 Alpha occ. eigenvalues -- -0.84976 -0.52763 -0.50782 -0.46586 -0.44567 Alpha occ. eigenvalues -- -0.44054 -0.42646 -0.41576 -0.40748 -0.40188 Alpha occ. eigenvalues -- -0.39203 -0.37121 -0.36692 -0.36435 -0.36223 Alpha occ. eigenvalues -- -0.35736 -0.35488 -0.35370 -0.35198 Alpha virt. eigenvalues -- -0.12237 -0.10115 -0.06939 -0.01550 -0.01082 Alpha virt. eigenvalues -- -0.00476 0.01177 0.02594 0.07351 0.11835 Alpha virt. eigenvalues -- 0.12022 0.13131 0.14705 0.15581 0.17626 Alpha virt. eigenvalues -- 0.19744 0.34945 0.38001 0.38045 0.40307 Alpha virt. eigenvalues -- 0.41187 0.42044 0.42331 0.43075 0.49636 Alpha virt. eigenvalues -- 0.49694 0.50674 0.51163 0.53394 0.54595 Alpha virt. eigenvalues -- 0.55426 0.56464 0.57352 0.59471 0.61848 Alpha virt. eigenvalues -- 0.63769 0.67462 0.68638 0.79133 0.79857 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.349817 0.118505 -0.047005 0.118497 0.321307 -0.003708 2 Cl 0.118505 17.220866 0.118497 -0.058293 -0.022489 -0.022485 3 Al -0.047005 0.118497 11.349817 0.118505 -0.003708 0.321307 4 Cl 0.118497 -0.058293 0.118505 17.220866 -0.022485 -0.022489 5 Cl 0.321307 -0.022489 -0.003708 -0.022485 17.006805 0.000021 6 Cl -0.003708 -0.022485 0.321307 -0.022489 0.000021 17.006805 7 Cl 0.321306 -0.022487 -0.003708 -0.022488 -0.021767 -0.000002 8 Cl -0.003708 -0.022487 0.321307 -0.022487 -0.000002 -0.021767 7 8 1 Al 0.321306 -0.003708 2 Cl -0.022487 -0.022487 3 Al -0.003708 0.321307 4 Cl -0.022488 -0.022487 5 Cl -0.021767 -0.000002 6 Cl -0.000002 -0.021767 7 Cl 17.006806 0.000021 8 Cl 0.000021 17.006806 Mulliken atomic charges: 1 1 Al 0.824990 2 Cl -0.309626 3 Al 0.824990 4 Cl -0.309626 5 Cl -0.257682 6 Cl -0.257682 7 Cl -0.257682 8 Cl -0.257682 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Al 0.824990 2 Cl -0.309626 3 Al 0.824990 4 Cl -0.309626 5 Cl -0.257682 6 Cl -0.257682 7 Cl -0.257682 8 Cl -0.257682 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 3637.5202 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -115.2695 YY= -116.8258 ZZ= -104.2238 XY= 0.0000 XZ= 0.0008 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1632 YY= -4.7194 ZZ= 7.8826 XY= 0.0000 XZ= 0.0008 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0002 YYY= -0.0003 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0004 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0001 YYZ= 0.0000 XYZ= 0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3172.3615 YYYY= -1291.2556 ZZZZ= -560.5910 XXXY= 0.0000 XXXZ= 0.0036 YYYX= 0.0001 YYYZ= 0.0000 ZZZX= 0.0002 ZZZY= 0.0000 XXYY= -803.9657 XXZZ= -572.2010 YYZZ= -306.5961 XXYZ= 0.0003 YYXZ= -0.0007 ZZXY= 0.0000 N-N= 1.082312646252D+03 E-N=-9.882636114683D+03 KE= 3.239890396554D+03 1|1|UNPC-UNK|FOpt|RB3LYP|6-31G|Al2Cl6|PCUSER|14-Mar-2011|0||# opt b3ly p/6-31g geom=connectivity||Al2Cl6 opt||0,1|Al,-1.4823542422,0.37899835 61,0.8592820199|Cl,0.8808822138,0.6051679441,1.2527955018|Al,1.4823280 845,-0.3790191858,-0.8592834438|Cl,-0.8809075669,-0.6051676841,-1.2528 07475|Cl,-2.3837254052,2.3305827642,0.5503691733|Cl,2.3239372284,1.126 9449153,-2.1785052761|Cl,-2.3239827651,-1.1270295224,2.1784191244|Cl,2 .3837224526,-2.3305775873,-0.5502696245||Version=IA32W-G03RevE.01|Stat e=1-A|HF=-3246.3198488|RMSD=1.472e-009|RMSF=1.837e-005|Thermal=0.|Dipo le=-0.0000055,0.0000155,-0.0000043|PG=C01 [X(Al2Cl6)]||@ LIFE IS SO UNCERTAIN - EAT DESSERT FIRST. Job cpu time: 0 days 0 hours 6 minutes 53.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 03 at Mon Mar 14 14:09:30 2011.