Entering Link 1 = C:\G09W\l1.exe PID= 4356. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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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 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 07-Feb-2011 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\nfs08\Desktop\ALAL_large.chk ---------------------------------------------------------------- # opt b3lyp/lanl2dz geom=connectivity int=ultrafine scf=conver=9 ---------------------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,6=9,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------ AlAl test large distance ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.61242 -1.7937 0.00072 H -3.24624 -1.94733 0.8863 H -3.24275 -1.94931 -0.88699 H -1.84464 -2.57765 0.00309 C 2.61069 1.79461 -0.00091 H 3.2425 1.95005 0.88579 H 3.24289 1.94915 -0.8875 H 1.84246 2.57811 -0.00147 Al 1.82214 0.0002 -0.0001 Al -1.82245 0.00006 0.00015 C -0.00011 0.00044 1.678 Cl 2.61344 -1.79297 0.00106 Cl -2.61134 1.79428 -0.001 C 0.00009 -0.00186 -1.67795 H 0.87352 0.50508 2.03438 H -0.87378 0.50508 2.03427 H -0.00013 -1.00813 2.03536 H 0.87377 -0.50651 -2.03422 H -0.87354 -0.50651 -2.03433 H 0.00012 1.0067 -2.03531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0998 estimate D2E/DX2 ! ! R2 R(1,3) 1.0998 estimate D2E/DX2 ! ! R3 R(1,4) 1.0973 estimate D2E/DX2 ! ! R4 R(1,10) 1.96 estimate D2E/DX2 ! ! R5 R(5,6) 1.0998 estimate D2E/DX2 ! ! R6 R(5,7) 1.0998 estimate D2E/DX2 ! ! R7 R(5,8) 1.0973 estimate D2E/DX2 ! ! R8 R(5,9) 1.96 estimate D2E/DX2 ! ! R9 R(9,10) 3.6446 estimate D2E/DX2 ! ! R10 R(9,11) 2.4772 estimate D2E/DX2 ! ! R11 R(9,12) 1.96 estimate D2E/DX2 ! ! R12 R(9,14) 2.4769 estimate D2E/DX2 ! ! R13 R(10,11) 2.4771 estimate D2E/DX2 ! ! R14 R(10,13) 1.96 estimate D2E/DX2 ! ! R15 R(10,14) 2.4774 estimate D2E/DX2 ! ! R16 R(11,14) 3.356 estimate D2E/DX2 ! ! R17 R(11,15) 1.07 estimate D2E/DX2 ! ! R18 R(11,16) 1.07 estimate D2E/DX2 ! ! R19 R(11,17) 1.07 estimate D2E/DX2 ! ! R20 R(14,18) 1.07 estimate D2E/DX2 ! ! R21 R(14,19) 1.07 estimate D2E/DX2 ! ! R22 R(14,20) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 107.4502 estimate D2E/DX2 ! ! A2 A(2,1,4) 107.5601 estimate D2E/DX2 ! ! A3 A(2,1,10) 111.1215 estimate D2E/DX2 ! ! A4 A(3,1,4) 107.5584 estimate D2E/DX2 ! ! A5 A(3,1,10) 111.1157 estimate D2E/DX2 ! ! A6 A(4,1,10) 111.8278 estimate D2E/DX2 ! ! A7 A(6,5,7) 107.448 estimate D2E/DX2 ! ! A8 A(6,5,8) 107.559 estimate D2E/DX2 ! ! A9 A(6,5,9) 111.1112 estimate D2E/DX2 ! ! A10 A(7,5,8) 107.5595 estimate D2E/DX2 ! ! A11 A(7,5,9) 111.115 estimate D2E/DX2 ! ! A12 A(8,5,9) 111.8408 estimate D2E/DX2 ! ! A13 A(5,9,10) 113.7253 estimate D2E/DX2 ! ! A14 A(5,9,11) 107.2258 estimate D2E/DX2 ! ! A15 A(5,9,12) 132.4659 estimate D2E/DX2 ! ! A16 A(5,9,14) 107.2434 estimate D2E/DX2 ! ! A17 A(10,9,12) 113.8088 estimate D2E/DX2 ! ! A18 A(11,9,12) 107.2573 estimate D2E/DX2 ! ! A19 A(12,9,14) 107.255 estimate D2E/DX2 ! ! A20 A(1,10,9) 113.7712 estimate D2E/DX2 ! ! A21 A(1,10,11) 107.2447 estimate D2E/DX2 ! ! A22 A(1,10,13) 132.4967 estimate D2E/DX2 ! ! A23 A(1,10,14) 107.2171 estimate D2E/DX2 ! ! A24 A(9,10,13) 113.7321 estimate D2E/DX2 ! ! A25 A(11,10,13) 107.2392 estimate D2E/DX2 ! ! A26 A(13,10,14) 107.2422 estimate D2E/DX2 ! ! A27 A(9,11,15) 67.9796 estimate D2E/DX2 ! ! A28 A(9,11,16) 145.7132 estimate D2E/DX2 ! ! A29 A(9,11,17) 103.0715 estimate D2E/DX2 ! ! A30 A(10,11,15) 145.7229 estimate D2E/DX2 ! ! A31 A(10,11,16) 67.9704 estimate D2E/DX2 ! ! A32 A(10,11,17) 103.0651 estimate D2E/DX2 ! ! A33 A(14,11,15) 109.4712 estimate D2E/DX2 ! ! A34 A(14,11,16) 109.4712 estimate D2E/DX2 ! ! A35 A(14,11,17) 109.4712 estimate D2E/DX2 ! ! A36 A(15,11,16) 109.4712 estimate D2E/DX2 ! ! A37 A(15,11,17) 109.4712 estimate D2E/DX2 ! ! A38 A(16,11,17) 109.4712 estimate D2E/DX2 ! ! A39 A(9,14,18) 67.9941 estimate D2E/DX2 ! ! A40 A(9,14,19) 145.7531 estimate D2E/DX2 ! ! A41 A(9,14,20) 103.0286 estimate D2E/DX2 ! ! A42 A(10,14,18) 145.7483 estimate D2E/DX2 ! ! A43 A(10,14,19) 67.9955 estimate D2E/DX2 ! ! A44 A(10,14,20) 103.0327 estimate D2E/DX2 ! ! A45 A(11,14,18) 109.4712 estimate D2E/DX2 ! ! A46 A(11,14,19) 109.4712 estimate D2E/DX2 ! ! A47 A(11,14,20) 109.4712 estimate D2E/DX2 ! ! A48 A(18,14,19) 109.4712 estimate D2E/DX2 ! ! A49 A(18,14,20) 109.4712 estimate D2E/DX2 ! ! A50 A(19,14,20) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,10,9) 120.3314 estimate D2E/DX2 ! ! D2 D(2,1,10,11) 75.1553 estimate D2E/DX2 ! ! D3 D(2,1,10,13) -59.696 estimate D2E/DX2 ! ! D4 D(2,1,10,14) 165.4913 estimate D2E/DX2 ! ! D5 D(3,1,10,9) -120.0783 estimate D2E/DX2 ! ! D6 D(3,1,10,11) -165.2544 estimate D2E/DX2 ! ! D7 D(3,1,10,13) 59.8943 estimate D2E/DX2 ! ! D8 D(3,1,10,14) -74.9184 estimate D2E/DX2 ! ! D9 D(4,1,10,9) 0.1234 estimate D2E/DX2 ! ! D10 D(4,1,10,11) -45.0527 estimate D2E/DX2 ! ! D11 D(4,1,10,13) -179.9039 estimate D2E/DX2 ! ! D12 D(4,1,10,14) 45.2834 estimate D2E/DX2 ! ! D13 D(6,5,9,10) 120.1924 estimate D2E/DX2 ! ! D14 D(6,5,9,11) 75.0248 estimate D2E/DX2 ! ! D15 D(6,5,9,12) -59.7891 estimate D2E/DX2 ! ! D16 D(6,5,9,14) 165.373 estimate D2E/DX2 ! ! D17 D(7,5,9,10) -120.2274 estimate D2E/DX2 ! ! D18 D(7,5,9,11) -165.395 estimate D2E/DX2 ! ! D19 D(7,5,9,12) 59.7911 estimate D2E/DX2 ! ! D20 D(7,5,9,14) -75.0468 estimate D2E/DX2 ! ! D21 D(8,5,9,10) -0.0159 estimate D2E/DX2 ! ! D22 D(8,5,9,11) -45.1835 estimate D2E/DX2 ! ! D23 D(8,5,9,12) -179.9974 estimate D2E/DX2 ! ! D24 D(8,5,9,14) 45.1647 estimate D2E/DX2 ! ! D25 D(5,9,10,1) 179.9923 estimate D2E/DX2 ! ! D26 D(5,9,10,13) 0.0143 estimate D2E/DX2 ! ! D27 D(12,9,10,1) -0.0226 estimate D2E/DX2 ! ! D28 D(12,9,10,13) 179.9995 estimate D2E/DX2 ! ! D29 D(5,9,11,15) -42.8574 estimate D2E/DX2 ! ! D30 D(5,9,11,16) 49.7271 estimate D2E/DX2 ! ! D31 D(5,9,11,17) -148.8328 estimate D2E/DX2 ! ! D32 D(12,9,11,15) 103.9142 estimate D2E/DX2 ! ! D33 D(12,9,11,16) -163.5013 estimate D2E/DX2 ! ! D34 D(12,9,11,17) -2.0611 estimate D2E/DX2 ! ! D35 D(5,9,14,18) 104.0002 estimate D2E/DX2 ! ! D36 D(5,9,14,19) -163.4077 estimate D2E/DX2 ! ! D37 D(5,9,14,20) -1.9922 estimate D2E/DX2 ! ! D38 D(12,9,14,18) -42.7874 estimate D2E/DX2 ! ! D39 D(12,9,14,19) 49.8047 estimate D2E/DX2 ! ! D40 D(12,9,14,20) -148.7798 estimate D2E/DX2 ! ! D41 D(1,10,11,15) 163.4685 estimate D2E/DX2 ! ! D42 D(1,10,11,16) -103.9635 estimate D2E/DX2 ! ! D43 D(1,10,11,17) 2.0129 estimate D2E/DX2 ! ! D44 D(13,10,11,15) -49.7135 estimate D2E/DX2 ! ! D45 D(13,10,11,16) 42.8545 estimate D2E/DX2 ! ! D46 D(13,10,11,17) 148.831 estimate D2E/DX2 ! ! D47 D(1,10,14,18) -49.7872 estimate D2E/DX2 ! ! D48 D(1,10,14,19) 42.8085 estimate D2E/DX2 ! ! D49 D(1,10,14,20) 148.7996 estimate D2E/DX2 ! ! D50 D(13,10,14,18) 163.4204 estimate D2E/DX2 ! ! D51 D(13,10,14,19) -103.9838 estimate D2E/DX2 ! ! D52 D(13,10,14,20) 2.0072 estimate D2E/DX2 ! ! D53 D(15,11,14,18) 60.0 estimate D2E/DX2 ! ! D54 D(15,11,14,19) 180.0 estimate D2E/DX2 ! ! D55 D(15,11,14,20) -60.0 estimate D2E/DX2 ! ! D56 D(16,11,14,18) 180.0 estimate D2E/DX2 ! ! D57 D(16,11,14,19) -60.0 estimate D2E/DX2 ! ! D58 D(16,11,14,20) 60.0 estimate D2E/DX2 ! ! D59 D(17,11,14,18) -60.0 estimate D2E/DX2 ! ! D60 D(17,11,14,19) 60.0 estimate D2E/DX2 ! ! D61 D(17,11,14,20) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 120 maximum allowed number of steps= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.612423 -1.793702 0.000721 2 1 0 -3.246238 -1.947328 0.886300 3 1 0 -3.242754 -1.949312 -0.886994 4 1 0 -1.844639 -2.577646 0.003087 5 6 0 2.610690 1.794606 -0.000914 6 1 0 3.242501 1.950050 0.885788 7 1 0 3.242887 1.949152 -0.887496 8 1 0 1.842458 2.578108 -0.001473 9 13 0 1.822141 0.000201 -0.000103 10 13 0 -1.822445 0.000056 0.000151 11 6 0 -0.000110 0.000436 1.678003 12 17 0 2.613439 -1.792974 0.001063 13 17 0 -2.611342 1.794284 -0.000999 14 6 0 0.000094 -0.001863 -1.677953 15 1 0 0.873520 0.505083 2.034377 16 1 0 -0.873783 0.505083 2.034271 17 1 0 -0.000132 -1.008125 2.035361 18 1 0 0.873767 -0.506510 -2.034221 19 1 0 -0.873536 -0.506510 -2.034327 20 1 0 0.000116 1.006698 -2.035311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099806 0.000000 3 H 1.099804 1.773299 0.000000 4 H 1.097299 1.772525 1.772505 0.000000 5 C 6.336945 7.006627 7.004632 6.242320 0.000000 6 H 7.005652 7.569233 7.772150 6.867182 1.099813 7 H 7.005893 7.774166 7.567137 6.867893 1.099811 8 H 6.241690 6.867499 6.865935 6.338494 1.097295 9 Al 4.783665 5.501549 5.499122 4.482252 1.960025 10 Al 1.960009 2.569971 2.569891 2.577799 4.782583 11 C 3.585580 3.867548 4.571156 3.585267 3.585259 12 Cl 5.225862 5.928177 5.925207 4.526607 3.587582 13 Cl 3.587987 3.897442 3.898484 4.438651 5.222032 14 C 3.585231 4.571531 3.864484 3.586585 3.585383 15 H 4.644563 4.929990 5.612680 4.584511 2.970360 16 H 3.527408 3.600097 4.491088 3.817262 4.236319 17 H 3.403080 3.569264 4.465489 3.161604 4.337984 18 H 4.236906 5.251651 4.510383 3.978688 3.527942 19 H 2.970187 4.029359 3.001874 3.063283 4.644323 20 H 4.337398 5.272655 4.535728 4.517268 3.402156 6 7 8 9 10 6 H 0.000000 7 H 1.773284 0.000000 8 H 1.772515 1.772519 0.000000 9 Al 2.569851 2.569902 2.577987 0.000000 10 Al 5.499137 5.499498 4.480833 3.644586 0.000000 11 C 3.865634 4.571248 3.586097 2.477224 2.477114 12 Cl 3.897266 3.897339 4.438556 1.960008 4.784561 13 Cl 5.922679 5.922994 4.522247 4.782730 1.960004 14 C 4.571207 3.866134 3.586243 2.476901 2.477435 15 H 3.003208 4.029464 3.062835 2.300847 3.414872 16 H 4.511179 5.250622 3.977393 3.414907 2.300577 17 H 4.537288 5.273116 4.517178 2.912132 2.911929 18 H 4.491329 3.599720 3.819070 2.300827 3.415382 19 H 5.612799 4.928533 4.585192 3.414893 2.301334 20 H 4.464952 3.566688 3.162286 2.911165 2.911728 11 12 13 14 15 11 C 0.000000 12 Cl 3.585957 0.000000 13 Cl 3.585453 6.337725 0.000000 14 C 3.355957 3.585630 3.585794 0.000000 15 H 1.070000 3.527429 4.236633 3.847241 0.000000 16 H 1.070000 4.644967 2.970433 3.847241 1.747303 17 H 1.070000 3.403690 4.338050 3.847241 1.747303 18 H 3.847241 2.970493 4.644742 1.070000 4.192471 19 H 3.847241 4.237546 3.528179 1.070000 4.542013 20 H 3.847241 4.337562 3.402709 1.070000 4.192471 16 17 18 19 20 16 H 0.000000 17 H 1.747303 0.000000 18 H 4.542013 4.192471 0.000000 19 H 4.192471 4.192471 1.747303 0.000000 20 H 4.192471 4.542013 1.747303 1.747303 0.000000 Stoichiometry C4H12Al2Cl2 Framework group C1[X(C4H12Al2Cl2)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.129572 -2.347057 -0.000719 2 1 0 2.711014 -2.642432 -0.886298 3 1 0 2.707167 -2.643561 0.886996 4 1 0 1.201973 -2.933248 -0.003085 5 6 0 -2.127467 2.347034 0.000916 6 1 0 -2.706541 2.643717 -0.885786 7 1 0 -2.707124 2.642932 0.887498 8 1 0 -1.199534 2.932692 0.001475 9 13 0 -1.773074 0.419314 0.000105 10 13 0 1.773639 -0.419637 -0.000149 11 6 0 0.000312 0.000147 -1.678001 12 17 0 -2.955832 -1.143604 -0.001061 13 17 0 2.954303 1.144857 0.001001 14 6 0 -0.000415 -0.002043 1.677955 15 1 0 -0.733719 0.692315 -2.034375 16 1 0 0.966677 0.290169 -2.034269 17 1 0 -0.231789 -0.981344 -2.035358 18 1 0 -0.966780 -0.292065 2.034223 19 1 0 0.733616 -0.694211 2.034329 20 1 0 0.231686 0.979448 2.035313 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3473666 0.4940048 0.4188604 Standard basis: LANL2DZ (5D, 7F) There are 92 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. 92 basis functions, 196 primitive gaussians, 92 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 232.5754234527 Hartrees. Warning! Cl atom 12 may be hypervalent but has no d functions. Warning! Cl atom 13 may be hypervalent but has no d functions. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1830 NPrTT= 8934 LenC2= 1818 LenP2D= 6728. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 92 RedAO= T NBF= 92 NBsUse= 92 1.00D-06 NBFU= 92 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.80D-02 ExpMax= 4.23D+03 ExpMxC= 1.46D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=10564204. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -193.551332462 A.U. after 14 cycles Convg = 0.7000D-09 -V/T = 2.1269 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.17278 -10.17273 -10.15679 -10.15678 -0.84619 Alpha occ. eigenvalues -- -0.84592 -0.70288 -0.69644 -0.68860 -0.68822 Alpha occ. eigenvalues -- -0.46645 -0.44593 -0.43453 -0.42046 -0.41157 Alpha occ. eigenvalues -- -0.41046 -0.40973 -0.40503 -0.39904 -0.39864 Alpha occ. eigenvalues -- -0.35896 -0.35738 -0.35358 -0.34951 -0.34204 Alpha occ. eigenvalues -- -0.32196 -0.27786 -0.20968 Alpha virt. eigenvalues -- -0.01062 -0.00864 -0.00672 0.02336 0.02642 Alpha virt. eigenvalues -- 0.06117 0.07024 0.07945 0.11994 0.13114 Alpha virt. eigenvalues -- 0.14717 0.15322 0.15449 0.18524 0.19241 Alpha virt. eigenvalues -- 0.19616 0.22700 0.23498 0.25655 0.25701 Alpha virt. eigenvalues -- 0.26722 0.27486 0.28194 0.28725 0.28966 Alpha virt. eigenvalues -- 0.30979 0.31498 0.32185 0.34604 0.35811 Alpha virt. eigenvalues -- 0.38956 0.39551 0.40311 0.41079 0.41303 Alpha virt. eigenvalues -- 0.43685 0.44771 0.46852 0.73326 0.74508 Alpha virt. eigenvalues -- 0.76273 0.77662 0.77847 0.79216 0.92346 Alpha virt. eigenvalues -- 0.97896 1.04135 1.06134 1.08531 1.10007 Alpha virt. eigenvalues -- 1.10495 1.12394 1.14821 1.16922 1.18478 Alpha virt. eigenvalues -- 1.19585 1.20342 1.24867 1.24999 1.29474 Alpha virt. eigenvalues -- 5.76473 8.67017 9.99296 10.09265 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.754596 0.345952 0.348203 0.352825 0.000044 0.000000 2 H 0.345952 0.457136 -0.018166 -0.018394 0.000000 0.000000 3 H 0.348203 -0.018166 0.462340 -0.017931 0.000000 0.000000 4 H 0.352825 -0.018394 -0.017931 0.436758 0.000000 0.000000 5 C 0.000044 0.000000 0.000000 0.000000 5.754662 0.348191 6 H 0.000000 0.000000 0.000000 0.000000 0.348191 0.462380 7 H 0.000000 0.000000 0.000000 0.000000 0.345979 -0.018169 8 H 0.000000 0.000000 0.000000 0.000000 0.352824 -0.017937 9 Al -0.003353 0.000156 0.000109 0.000778 0.342557 -0.012308 10 Al 0.342568 -0.007194 -0.012304 -0.012271 -0.003357 0.000110 11 C -0.016942 -0.000616 0.000439 0.000125 -0.024786 -0.000844 12 Cl 0.000084 0.000000 0.000000 0.000003 -0.025864 -0.000022 13 Cl -0.025832 -0.000045 -0.000022 -0.000004 0.000084 0.000000 14 C -0.024779 0.000611 -0.000849 -0.000067 -0.016948 0.000439 15 H 0.000433 -0.000003 -0.000001 0.000003 0.000381 0.000099 16 H -0.002215 0.000058 0.000002 0.000031 0.000498 -0.000009 17 H 0.001069 -0.000041 0.000015 -0.000055 0.000218 0.000009 18 H 0.000496 0.000000 -0.000009 -0.000041 -0.002215 0.000002 19 H 0.000391 0.000051 0.000101 -0.000340 0.000433 -0.000001 20 H 0.000217 -0.000002 0.000009 0.000013 0.001074 0.000015 7 8 9 10 11 12 1 C 0.000000 0.000000 -0.003353 0.342568 -0.016942 0.000084 2 H 0.000000 0.000000 0.000156 -0.007194 -0.000616 0.000000 3 H 0.000000 0.000000 0.000109 -0.012304 0.000439 0.000000 4 H 0.000000 0.000000 0.000778 -0.012271 0.000125 0.000003 5 C 0.345979 0.352824 0.342557 -0.003357 -0.024786 -0.025864 6 H -0.018169 -0.017937 -0.012308 0.000110 -0.000844 -0.000022 7 H 0.457133 -0.018395 -0.007199 0.000156 0.000611 -0.000046 8 H -0.018395 0.436762 -0.012256 0.000781 -0.000069 -0.000004 9 Al -0.007199 -0.012256 0.959689 -0.006150 0.128160 0.394474 10 Al 0.000156 0.000781 -0.006150 0.959742 0.118606 -0.002313 11 C 0.000611 -0.000069 0.128160 0.118606 5.997492 -0.016135 12 Cl -0.000046 -0.000004 0.394474 -0.002313 -0.016135 6.993254 13 Cl 0.000000 0.000003 -0.002313 0.394415 -0.027694 0.000001 14 C -0.000618 0.000122 0.118580 0.128119 -0.117274 -0.027713 15 H 0.000051 -0.000339 0.005714 -0.008871 0.355619 -0.001597 16 H 0.000000 -0.000041 -0.006441 0.016639 0.345050 0.000188 17 H -0.000002 0.000013 -0.003200 -0.002269 0.352208 0.000238 18 H 0.000058 0.000031 0.016630 -0.006428 -0.001350 0.000389 19 H -0.000003 0.000003 -0.008851 0.005713 -0.001430 -0.000079 20 H -0.000042 -0.000056 -0.002286 -0.003207 0.000886 0.000281 13 14 15 16 17 18 1 C -0.025832 -0.024779 0.000433 -0.002215 0.001069 0.000496 2 H -0.000045 0.000611 -0.000003 0.000058 -0.000041 0.000000 3 H -0.000022 -0.000849 -0.000001 0.000002 0.000015 -0.000009 4 H -0.000004 -0.000067 0.000003 0.000031 -0.000055 -0.000041 5 C 0.000084 -0.016948 0.000381 0.000498 0.000218 -0.002215 6 H 0.000000 0.000439 0.000099 -0.000009 0.000009 0.000002 7 H 0.000000 -0.000618 0.000051 0.000000 -0.000002 0.000058 8 H 0.000003 0.000122 -0.000339 -0.000041 0.000013 0.000031 9 Al -0.002313 0.118580 0.005714 -0.006441 -0.003200 0.016630 10 Al 0.394415 0.128119 -0.008871 0.016639 -0.002269 -0.006428 11 C -0.027694 -0.117274 0.355619 0.345050 0.352208 -0.001350 12 Cl 0.000001 -0.027713 -0.001597 0.000188 0.000238 0.000389 13 Cl 6.993269 -0.016158 -0.000079 0.000378 0.000281 0.000188 14 C -0.016158 5.997842 -0.001428 -0.001350 0.000883 0.345081 15 H -0.000079 -0.001428 0.488557 -0.011453 -0.027443 0.000068 16 H 0.000378 -0.001350 -0.011453 0.485208 -0.024921 0.000000 17 H 0.000281 0.000883 -0.027443 -0.024921 0.455116 0.000026 18 H 0.000188 0.345081 0.000068 0.000000 0.000026 0.485018 19 H -0.001593 0.355648 -0.000003 0.000068 0.000035 -0.011434 20 H 0.000242 0.352146 0.000035 0.000026 -0.000002 -0.024919 19 20 1 C 0.000391 0.000217 2 H 0.000051 -0.000002 3 H 0.000101 0.000009 4 H -0.000340 0.000013 5 C 0.000433 0.001074 6 H -0.000001 0.000015 7 H -0.000003 -0.000042 8 H 0.000003 -0.000056 9 Al -0.008851 -0.002286 10 Al 0.005713 -0.003207 11 C -0.001430 0.000886 12 Cl -0.000079 0.000281 13 Cl -0.001593 0.000242 14 C 0.355648 0.352146 15 H -0.000003 0.000035 16 H 0.000068 0.000026 17 H 0.000035 -0.000002 18 H -0.011434 -0.024919 19 H 0.488418 -0.027448 20 H -0.027448 0.455204 Mulliken atomic charges: 1 1 C -1.073757 2 H 0.240499 3 H 0.238064 4 H 0.258568 5 C -1.073775 6 H 0.238045 7 H 0.240484 8 H 0.258557 9 Al 1.097510 10 Al 1.097514 11 C -1.092056 12 Cl -0.315140 13 Cl -0.315123 14 C -1.092288 15 H 0.200256 16 H 0.198283 17 H 0.247822 18 H 0.198406 19 H 0.200320 20 H 0.247812 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.336625 5 C -0.336689 9 Al 1.097510 10 Al 1.097514 11 C -0.445695 12 Cl -0.315140 13 Cl -0.315123 14 C -0.445751 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1697.7604 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0050 Y= -0.0016 Z= -0.0002 Tot= 0.0052 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.6990 YY= -78.6340 ZZ= -75.9852 XY= -11.9329 XZ= -0.1453 YZ= -0.3069 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9263 YY= 0.1388 ZZ= 2.7875 XY= -11.9329 XZ= -0.1453 YZ= -0.3069 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0811 YYY= -0.0093 ZZZ= 0.0028 XYY= -0.0074 XXY= -0.0021 XXZ= -0.0030 XZZ= 0.0010 YZZ= 0.0051 YYZ= -0.0009 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2344.6724 YYYY= -905.0559 ZZZZ= -473.4752 XXXY= -71.7745 XXXZ= -2.9005 YYYX= 41.3639 YYYZ= 1.7970 ZZZX= -0.3517 ZZZY= -0.4734 XXYY= -546.7703 XXZZ= -406.5864 YYZZ= -208.5129 XXYZ= -2.5771 YYXZ= 1.5101 ZZXY= -0.7246 N-N= 2.325754234527D+02 E-N=-9.006689470370D+02 KE= 1.717534352298D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1830 NPrTT= 8934 LenC2= 1818 LenP2D= 6728. LDataN: DoStor=T MaxTD1= 4 Len= 56 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006167013 0.003231629 0.001326045 2 1 -0.000502159 -0.000832510 -0.000817574 3 1 -0.000638562 -0.000354762 0.000507295 4 1 0.002243933 0.002858029 0.000007683 5 6 0.006174010 -0.003228914 -0.001319410 6 1 0.000636583 0.000360836 -0.000510824 7 1 0.000501440 0.000831714 0.000816537 8 1 -0.002246260 -0.002861257 -0.000008089 9 13 -0.112321734 0.098742436 -0.000288924 10 13 0.112199069 -0.098853757 0.000276330 11 6 0.000152843 -0.018581602 -0.037438379 12 17 0.044627262 -0.092787388 0.001320750 13 17 -0.044514273 0.092840452 -0.001318764 14 6 -0.000144609 0.018636160 0.037435735 15 1 0.009821603 0.017133612 0.018065929 16 1 -0.009642331 0.016824525 0.018459396 17 1 -0.000342989 -0.016346065 0.010114052 18 1 0.009644788 -0.016826069 -0.018441983 19 1 -0.009825231 -0.017133347 -0.018037105 20 1 0.000343631 0.016346277 -0.010148699 ------------------------------------------------------------------- Cartesian Forces: Max 0.112321734 RMS 0.034920095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.102907376 RMS 0.014351578 Search for a local minimum. Step number 1 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01078 0.01498 0.01694 0.01694 0.01804 Eigenvalues --- 0.02513 0.02752 0.02755 0.03118 0.03445 Eigenvalues --- 0.03554 0.04261 0.04568 0.04783 0.05084 Eigenvalues --- 0.05428 0.05462 0.05463 0.05534 0.05534 Eigenvalues --- 0.05732 0.06473 0.09096 0.09283 0.09323 Eigenvalues --- 0.09619 0.13935 0.14020 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16498 Eigenvalues --- 0.16693 0.16694 0.17342 0.20990 0.21435 Eigenvalues --- 0.33703 0.33703 0.33704 0.33704 0.33983 Eigenvalues --- 0.33983 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.39609 0.39610 RFO step: Lambda=-8.01278793D-02 EMin= 1.07838187D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.519 Iteration 1 RMS(Cart)= 0.03254476 RMS(Int)= 0.00026192 Iteration 2 RMS(Cart)= 0.00016205 RMS(Int)= 0.00016542 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00016542 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07833 -0.00025 0.00000 -0.00031 -0.00031 2.07802 R2 2.07833 0.00001 0.00000 0.00001 0.00001 2.07834 R3 2.07360 -0.00047 0.00000 -0.00058 -0.00058 2.07301 R4 3.70388 -0.00245 0.00000 -0.00514 -0.00514 3.69874 R5 2.07835 0.00000 0.00000 0.00001 0.00001 2.07835 R6 2.07834 -0.00025 0.00000 -0.00031 -0.00031 2.07803 R7 2.07359 -0.00047 0.00000 -0.00058 -0.00058 2.07301 R8 3.70391 -0.00245 0.00000 -0.00514 -0.00514 3.69877 R9 6.88727 -0.04222 0.00000 -0.19769 -0.19817 6.68910 R10 4.68127 -0.00999 0.00000 -0.04438 -0.04386 4.63742 R11 3.70388 0.10291 0.00000 0.11217 0.11217 3.81604 R12 4.68067 -0.00993 0.00000 -0.04437 -0.04386 4.63680 R13 4.68107 -0.00992 0.00000 -0.04435 -0.04385 4.63722 R14 3.70387 0.10291 0.00000 0.11216 0.11216 3.81603 R15 4.68167 -0.00999 0.00000 -0.04440 -0.04387 4.63780 R16 6.34184 0.01645 0.00000 0.08368 0.08269 6.42452 R17 2.02201 0.02212 0.00000 0.02537 0.02537 2.04738 R18 2.02201 0.02195 0.00000 0.02519 0.02519 2.04719 R19 2.02201 0.01879 0.00000 0.02155 0.02155 2.04356 R20 2.02201 0.02195 0.00000 0.02518 0.02518 2.04719 R21 2.02201 0.02211 0.00000 0.02537 0.02537 2.04737 R22 2.02201 0.01880 0.00000 0.02157 0.02157 2.04357 A1 1.87536 -0.00150 0.00000 -0.00251 -0.00253 1.87283 A2 1.87728 0.00152 0.00000 0.00300 0.00301 1.88029 A3 1.93944 0.00238 0.00000 0.00538 0.00538 1.94482 A4 1.87725 0.00187 0.00000 0.00362 0.00362 1.88087 A5 1.93933 0.00151 0.00000 0.00342 0.00341 1.94275 A6 1.95176 -0.00566 0.00000 -0.01262 -0.01261 1.93915 A7 1.87532 -0.00150 0.00000 -0.00251 -0.00253 1.87279 A8 1.87726 0.00187 0.00000 0.00361 0.00362 1.88088 A9 1.93926 0.00152 0.00000 0.00345 0.00344 1.94270 A10 1.87727 0.00152 0.00000 0.00300 0.00302 1.88028 A11 1.93932 0.00238 0.00000 0.00538 0.00538 1.94470 A12 1.95199 -0.00567 0.00000 -0.01264 -0.01263 1.93936 A13 1.98488 0.00056 0.00000 0.00347 0.00345 1.98833 A14 1.87144 -0.00102 0.00000 -0.00143 -0.00149 1.86996 A15 2.31197 -0.00198 0.00000 -0.00813 -0.00814 2.30383 A16 1.87175 -0.00068 0.00000 -0.00564 -0.00594 1.86581 A17 1.98634 0.00141 0.00000 0.00466 0.00469 1.99103 A18 1.87199 -0.00016 0.00000 -0.00507 -0.00535 1.86665 A19 1.87195 -0.00032 0.00000 -0.00027 -0.00031 1.87164 A20 1.98568 0.00056 0.00000 0.00346 0.00343 1.98911 A21 1.87177 -0.00067 0.00000 -0.00561 -0.00591 1.86586 A22 2.31250 -0.00199 0.00000 -0.00816 -0.00816 2.30434 A23 1.87129 -0.00101 0.00000 -0.00140 -0.00146 1.86983 A24 1.98500 0.00143 0.00000 0.00470 0.00473 1.98973 A25 1.87168 -0.00032 0.00000 -0.00027 -0.00031 1.87137 A26 1.87173 -0.00016 0.00000 -0.00507 -0.00534 1.86639 A27 1.18647 0.00872 0.00000 0.03172 0.03189 1.21836 A28 2.54318 0.00014 0.00000 -0.00696 -0.00691 2.53627 A29 1.79894 0.00215 0.00000 0.00918 0.00928 1.80821 A30 2.54334 -0.00037 0.00000 -0.00771 -0.00770 2.53565 A31 1.18631 0.00869 0.00000 0.03190 0.03207 1.21838 A32 1.79883 0.00244 0.00000 0.00911 0.00925 1.80808 A33 1.91063 0.00450 0.00000 0.01159 0.01163 1.92226 A34 1.91063 0.00469 0.00000 0.01205 0.01210 1.92273 A35 1.91063 0.00184 0.00000 0.00597 0.00603 1.91666 A36 1.91063 -0.00783 0.00000 -0.02478 -0.02485 1.88579 A37 1.91063 -0.00148 0.00000 -0.00199 -0.00219 1.90844 A38 1.91063 -0.00172 0.00000 -0.00283 -0.00303 1.90760 A39 1.18672 0.00867 0.00000 0.03186 0.03203 1.21875 A40 2.54387 -0.00040 0.00000 -0.00777 -0.00775 2.53612 A41 1.79819 0.00246 0.00000 0.00918 0.00932 1.80751 A42 2.54379 0.00012 0.00000 -0.00701 -0.00695 2.53683 A43 1.18674 0.00870 0.00000 0.03166 0.03184 1.21858 A44 1.79826 0.00217 0.00000 0.00924 0.00934 1.80760 A45 1.91063 0.00467 0.00000 0.01203 0.01208 1.92272 A46 1.91063 0.00448 0.00000 0.01156 0.01160 1.92224 A47 1.91063 0.00185 0.00000 0.00599 0.00605 1.91669 A48 1.91063 -0.00782 0.00000 -0.02475 -0.02482 1.88582 A49 1.91063 -0.00172 0.00000 -0.00284 -0.00304 1.90759 A50 1.91063 -0.00147 0.00000 -0.00200 -0.00220 1.90844 D1 2.10018 -0.00028 0.00000 -0.00153 -0.00157 2.09861 D2 1.31171 -0.00481 0.00000 -0.02259 -0.02268 1.28902 D3 -1.04189 -0.00044 0.00000 -0.00208 -0.00210 -1.04399 D4 2.88837 0.00416 0.00000 0.02084 0.02097 2.90933 D5 -2.09576 0.00042 0.00000 0.00115 0.00112 -2.09464 D6 -2.88423 -0.00411 0.00000 -0.01991 -0.02000 -2.90423 D7 1.04535 0.00025 0.00000 0.00060 0.00059 1.04594 D8 -1.30757 0.00486 0.00000 0.02351 0.02365 -1.28392 D9 0.00215 0.00000 0.00000 -0.00047 -0.00050 0.00165 D10 -0.78632 -0.00453 0.00000 -0.02153 -0.02162 -0.80793 D11 -3.13992 -0.00017 0.00000 -0.00102 -0.00104 -3.14095 D12 0.79034 0.00444 0.00000 0.02189 0.02203 0.81237 D13 2.09775 -0.00042 0.00000 -0.00115 -0.00112 2.09663 D14 1.30943 -0.00486 0.00000 -0.02352 -0.02365 1.28578 D15 -1.04352 -0.00025 0.00000 -0.00060 -0.00058 -1.04410 D16 2.88630 0.00411 0.00000 0.01990 0.01999 2.90629 D17 -2.09836 0.00028 0.00000 0.00153 0.00157 -2.09679 D18 -2.88669 -0.00416 0.00000 -0.02083 -0.02096 -2.90765 D19 1.04355 0.00045 0.00000 0.00209 0.00211 1.04566 D20 -1.30981 0.00481 0.00000 0.02259 0.02268 -1.28713 D21 -0.00028 0.00000 0.00000 0.00047 0.00050 0.00022 D22 -0.78860 -0.00444 0.00000 -0.02190 -0.02204 -0.81064 D23 -3.14155 0.00017 0.00000 0.00102 0.00103 -3.14051 D24 0.78827 0.00453 0.00000 0.02152 0.02160 0.80988 D25 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D26 0.00025 0.00013 0.00000 0.00045 0.00044 0.00069 D27 -0.00039 -0.00014 0.00000 -0.00045 -0.00044 -0.00083 D28 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D29 -0.74800 0.00120 0.00000 0.00506 0.00524 -0.74276 D30 0.86790 -0.00036 0.00000 0.00863 0.00876 0.87666 D31 -2.59762 0.00246 0.00000 0.00649 0.00636 -2.59126 D32 1.81364 -0.00295 0.00000 -0.01370 -0.01357 1.80008 D33 -2.85364 -0.00451 0.00000 -0.01014 -0.01006 -2.86369 D34 -0.03597 -0.00169 0.00000 -0.01227 -0.01245 -0.04843 D35 1.81515 -0.00286 0.00000 -0.01334 -0.01320 1.80195 D36 -2.85200 -0.00428 0.00000 -0.00922 -0.00917 -2.86117 D37 -0.03477 -0.00120 0.00000 -0.01098 -0.01115 -0.04592 D38 -0.74678 0.00110 0.00000 0.00483 0.00505 -0.74173 D39 0.86926 -0.00032 0.00000 0.00894 0.00908 0.87834 D40 -2.59670 0.00276 0.00000 0.00718 0.00710 -2.58960 D41 2.85306 0.00428 0.00000 0.00922 0.00916 2.86223 D42 -1.81451 0.00285 0.00000 0.01331 0.01317 -1.80133 D43 0.03513 0.00121 0.00000 0.01101 0.01118 0.04631 D44 -0.86766 0.00031 0.00000 -0.00896 -0.00910 -0.87676 D45 0.74795 -0.00112 0.00000 -0.00486 -0.00509 0.74287 D46 2.59759 -0.00275 0.00000 -0.00716 -0.00708 2.59051 D47 -0.86895 0.00036 0.00000 -0.00860 -0.00873 -0.87768 D48 0.74715 -0.00119 0.00000 -0.00503 -0.00521 0.74193 D49 2.59704 -0.00247 0.00000 -0.00651 -0.00639 2.59066 D50 2.85222 0.00451 0.00000 0.01017 0.01009 2.86231 D51 -1.81486 0.00296 0.00000 0.01373 0.01360 -1.80126 D52 0.03503 0.00168 0.00000 0.01225 0.01243 0.04746 D53 1.04720 0.00397 0.00000 0.01587 0.01588 1.06307 D54 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D55 -1.04720 0.00207 0.00000 0.00831 0.00831 -1.03889 D56 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D57 -1.04720 -0.00397 0.00000 -0.01587 -0.01588 -1.06307 D58 1.04720 -0.00189 0.00000 -0.00756 -0.00757 1.03963 D59 -1.04720 0.00189 0.00000 0.00756 0.00757 -1.03963 D60 1.04720 -0.00207 0.00000 -0.00831 -0.00831 1.03889 D61 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.102907 0.000450 NO RMS Force 0.014352 0.000300 NO Maximum Displacement 0.109736 0.001800 NO RMS Displacement 0.032552 0.001200 NO Predicted change in Energy=-3.474326D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.570267 -1.781001 0.002067 2 1 0 -3.205157 -1.935644 0.886492 3 1 0 -3.201274 -1.937453 -0.885025 4 1 0 -1.797815 -2.559910 0.004960 5 6 0 2.568554 1.781849 -0.002264 6 1 0 3.201040 1.938141 0.883812 7 1 0 3.201827 1.937408 -0.887693 8 1 0 1.795654 2.560313 -0.003347 9 13 0 1.769694 -0.005009 0.000317 10 13 0 -1.770012 0.005215 -0.000274 11 6 0 -0.000526 -0.003366 1.699880 12 17 0 2.588210 -1.851044 0.004542 13 17 0 -2.586126 1.852306 -0.004478 14 6 0 0.000497 0.002021 -1.699828 15 1 0 0.877539 0.509359 2.073953 16 1 0 -0.875928 0.513738 2.073878 17 1 0 -0.003633 -1.021310 2.064871 18 1 0 0.875905 -0.515082 -2.073808 19 1 0 -0.877574 -0.510704 -2.073874 20 1 0 0.003604 1.019961 -2.064849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099639 0.000000 3 H 1.099809 1.771522 0.000000 4 H 1.096991 1.774096 1.774605 0.000000 5 C 6.253111 6.924260 6.921228 6.157605 0.000000 6 H 6.922245 7.486359 7.690165 6.781842 1.099816 7 H 6.923533 7.694004 7.484267 6.783739 1.099645 8 H 6.156973 6.783329 6.780601 6.255379 1.096987 9 Al 4.689287 5.409417 5.406357 4.388013 1.957306 10 Al 1.957289 2.571561 2.570069 2.565280 4.688239 11 C 3.556139 3.829484 4.546121 3.555125 3.561525 12 Cl 5.158954 5.860725 5.858065 4.442939 3.632952 13 Cl 3.633348 3.940253 3.939041 4.482095 5.155162 14 C 3.561522 4.551902 3.831031 3.564227 3.555900 15 H 4.628804 4.904743 5.601710 4.567128 2.964699 16 H 3.525480 3.582549 4.491178 3.818063 4.216981 17 H 3.379335 3.531903 4.445910 3.135221 4.329769 18 H 4.217572 5.237980 4.478810 3.956182 3.525939 19 H 2.964522 4.026395 2.974652 3.060659 4.628517 20 H 4.329243 5.267083 4.517691 4.510509 3.378416 6 7 8 9 10 6 H 0.000000 7 H 1.771505 0.000000 8 H 1.774615 1.774091 0.000000 9 Al 2.570048 2.571488 2.565457 0.000000 10 Al 5.406401 5.407408 4.386629 3.539721 0.000000 11 C 3.832159 4.551616 3.563664 2.454016 2.453911 12 Cl 3.937841 3.940174 4.481995 2.019364 4.737069 13 Cl 5.855572 5.855571 4.438612 4.735273 2.019358 14 C 4.546122 3.828028 3.556051 2.453691 2.454220 15 H 2.975989 4.026535 3.060151 2.315271 3.400898 16 H 4.479604 5.236968 3.954831 3.401187 2.315187 17 H 4.519201 5.267506 4.510320 2.905157 2.904940 18 H 4.491332 3.582106 3.819791 2.315389 3.401636 19 H 5.601771 4.903243 4.567754 3.400886 2.315692 20 H 4.445363 3.529311 3.135908 2.904230 2.904805 11 12 13 14 15 11 C 0.000000 12 Cl 3.604114 0.000000 13 Cl 3.610220 6.363069 0.000000 14 C 3.399712 3.610399 3.603941 0.000000 15 H 1.083428 3.574963 4.256801 3.907430 0.000000 16 H 1.083328 4.677029 3.006012 3.907791 1.753472 17 H 1.081406 3.413366 4.382824 3.901305 1.766209 18 H 3.907775 3.006047 4.676785 1.083326 4.272400 19 H 3.907406 4.257697 3.575663 1.083424 4.617945 20 H 3.901333 4.382378 3.412423 1.081413 4.260769 16 17 18 19 20 16 H 0.000000 17 H 1.765603 0.000000 18 H 4.618516 4.261282 0.000000 19 H 4.272391 4.260716 1.753485 0.000000 20 H 4.261326 4.606673 1.765601 1.766209 0.000000 Stoichiometry C4H12Al2Cl2 Framework group C1[X(C4H12Al2Cl2)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.013541 -2.392787 0.002827 2 1 0 2.584835 -2.710988 -0.881242 3 1 0 2.582310 -2.706667 0.890273 4 1 0 1.063902 -2.941944 0.002408 5 6 0 -2.011472 2.392674 -0.002629 6 1 0 -2.581710 2.706790 -0.889058 7 1 0 -2.580965 2.711338 0.882442 8 1 0 -1.061519 2.941279 -0.004018 9 13 0 -1.709011 0.458880 0.000012 10 13 0 1.709565 -0.459249 -0.000052 11 6 0 -0.001906 -0.008473 -1.699860 12 17 0 -2.982869 -1.108000 0.001473 13 17 0 2.981382 1.109281 -0.001536 14 6 0 0.001774 0.006683 1.699816 15 1 0 -0.715197 0.715450 -2.075315 16 1 0 0.978086 0.259973 -2.075563 17 1 0 -0.266127 -0.992662 -2.061795 18 1 0 -0.978223 -0.261760 2.075502 19 1 0 0.715071 -0.717241 2.075244 20 1 0 0.265995 0.990870 2.061781 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3266173 0.5004055 0.4232630 Standard basis: LANL2DZ (5D, 7F) There are 92 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. 92 basis functions, 196 primitive gaussians, 92 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 232.2748887500 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1830 NPrTT= 8934 LenC2= 1818 LenP2D= 6732. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 92 RedAO= T NBF= 92 NBsUse= 92 1.00D-06 NBFU= 92 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.80D-02 ExpMax= 4.23D+03 ExpMxC= 1.46D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=10564204. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -193.588044239 A.U. after 12 cycles Convg = 0.8171D-09 -V/T = 2.1281 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1830 NPrTT= 8934 LenC2= 1818 LenP2D= 6732. LDataN: DoStor=T MaxTD1= 4 Len= 56 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006807647 0.002950972 0.001263760 2 1 -0.000173474 -0.000784177 -0.000666117 3 1 -0.000274872 -0.000383860 0.000435181 4 1 0.001954556 0.002040494 -0.000034751 5 6 0.006814400 -0.002947866 -0.001258736 6 1 0.000272882 0.000389008 -0.000437296 7 1 0.000172876 0.000783584 0.000665405 8 1 -0.001956900 -0.002043978 0.000034023 9 13 -0.097463212 0.068711532 -0.000410787 10 13 0.097384997 -0.068797262 0.000400687 11 6 0.000312661 -0.015343603 -0.031321007 12 17 0.031102348 -0.062988452 0.001270099 13 17 -0.031031299 0.063023020 -0.001268392 14 6 -0.000305469 0.015400812 0.031318135 15 1 0.003036091 0.011465342 0.014157867 16 1 -0.003090184 0.011363481 0.014452063 17 1 -0.000358873 -0.008413290 0.007255005 18 1 0.003091946 -0.011366876 -0.014437391 19 1 -0.003040021 -0.011467762 -0.014134530 20 1 0.000359194 0.008408880 -0.007283218 ------------------------------------------------------------------- Cartesian Forces: Max 0.097463212 RMS 0.026614961 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.070192305 RMS 0.010220760 Search for a local minimum. Step number 2 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.67D-02 DEPred=-3.47D-02 R= 1.06D+00 SS= 1.41D+00 RLast= 3.14D-01 DXNew= 5.0454D-01 9.4199D-01 Trust test= 1.06D+00 RLast= 3.14D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.04697861 RMS(Int)= 0.01401456 Iteration 2 RMS(Cart)= 0.02101171 RMS(Int)= 0.00101138 Iteration 3 RMS(Cart)= 0.00007331 RMS(Int)= 0.00100973 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00100973 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07802 -0.00032 -0.00063 0.00000 -0.00063 2.07739 R2 2.07834 -0.00014 0.00002 0.00000 0.00002 2.07835 R3 2.07301 -0.00007 -0.00117 0.00000 -0.00117 2.07185 R4 3.69874 -0.00132 -0.01028 0.00000 -0.01028 3.68846 R5 2.07835 -0.00014 0.00001 0.00000 0.00001 2.07836 R6 2.07803 -0.00032 -0.00063 0.00000 -0.00063 2.07740 R7 2.07301 -0.00007 -0.00116 0.00000 -0.00116 2.07184 R8 3.69877 -0.00132 -0.01028 0.00000 -0.01028 3.68850 R9 6.68910 -0.04064 -0.39633 0.00000 -0.39901 6.29009 R10 4.63742 -0.01016 -0.08771 0.00000 -0.08447 4.55294 R11 3.81604 0.07019 0.22433 0.00000 0.22433 4.04038 R12 4.63680 -0.01029 -0.08772 0.00000 -0.08463 4.55217 R13 4.63722 -0.01029 -0.08769 0.00000 -0.08460 4.55262 R14 3.81603 0.07019 0.22433 0.00000 0.22433 4.04036 R15 4.63780 -0.01016 -0.08774 0.00000 -0.08450 4.55330 R16 6.42452 0.01280 0.16537 0.00000 0.15918 6.58370 R17 2.04738 0.01277 0.05075 0.00000 0.05075 2.09813 R18 2.04719 0.01291 0.05037 0.00000 0.05037 2.09757 R19 2.04356 0.01037 0.04311 0.00000 0.04311 2.08667 R20 2.04719 0.01291 0.05037 0.00000 0.05037 2.09756 R21 2.04737 0.01277 0.05073 0.00000 0.05073 2.09811 R22 2.04357 0.01037 0.04313 0.00000 0.04313 2.08671 A1 1.87283 -0.00117 -0.00505 0.00000 -0.00516 1.86768 A2 1.88029 0.00113 0.00603 0.00000 0.00612 1.88641 A3 1.94482 0.00199 0.01076 0.00000 0.01075 1.95557 A4 1.88087 0.00139 0.00724 0.00000 0.00726 1.88812 A5 1.94275 0.00126 0.00683 0.00000 0.00678 1.94953 A6 1.93915 -0.00451 -0.02522 0.00000 -0.02516 1.91400 A7 1.87279 -0.00117 -0.00506 0.00000 -0.00516 1.86763 A8 1.88088 0.00139 0.00724 0.00000 0.00726 1.88813 A9 1.94270 0.00127 0.00688 0.00000 0.00683 1.94953 A10 1.88028 0.00113 0.00603 0.00000 0.00612 1.88640 A11 1.94470 0.00199 0.01075 0.00000 0.01074 1.95544 A12 1.93936 -0.00452 -0.02525 0.00000 -0.02519 1.91417 A13 1.98833 0.00100 0.00689 0.00000 0.00674 1.99507 A14 1.86996 -0.00053 -0.00297 0.00000 -0.00331 1.86665 A15 2.30383 -0.00196 -0.01627 0.00000 -0.01632 2.28751 A16 1.86581 -0.00048 -0.01188 0.00000 -0.01367 1.85214 A17 1.99103 0.00096 0.00938 0.00000 0.00958 2.00061 A18 1.86665 -0.00056 -0.01069 0.00000 -0.01236 1.85429 A19 1.87164 -0.00049 -0.00062 0.00000 -0.00088 1.87076 A20 1.98911 0.00099 0.00686 0.00000 0.00671 1.99582 A21 1.86586 -0.00047 -0.01182 0.00000 -0.01362 1.85225 A22 2.30434 -0.00197 -0.01632 0.00000 -0.01636 2.28798 A23 1.86983 -0.00052 -0.00292 0.00000 -0.00326 1.86657 A24 1.98973 0.00098 0.00946 0.00000 0.00965 1.99938 A25 1.87137 -0.00048 -0.00062 0.00000 -0.00088 1.87048 A26 1.86639 -0.00056 -0.01068 0.00000 -0.01235 1.85403 A27 1.21836 0.00797 0.06378 0.00000 0.06479 1.28315 A28 2.53627 0.00004 -0.01381 0.00000 -0.01347 2.52280 A29 1.80821 0.00232 0.01855 0.00000 0.01911 1.82732 A30 2.53565 -0.00002 -0.01539 0.00000 -0.01526 2.52039 A31 1.21838 0.00805 0.06414 0.00000 0.06513 1.28351 A32 1.80808 0.00218 0.01851 0.00000 0.01931 1.82739 A33 1.92226 0.00419 0.02326 0.00000 0.02349 1.94575 A34 1.92273 0.00429 0.02420 0.00000 0.02452 1.94725 A35 1.91666 0.00186 0.01205 0.00000 0.01235 1.92901 A36 1.88579 -0.00707 -0.04969 0.00000 -0.05007 1.83571 A37 1.90844 -0.00163 -0.00438 0.00000 -0.00557 1.90288 A38 1.90760 -0.00184 -0.00606 0.00000 -0.00725 1.90036 A39 1.21875 0.00803 0.06406 0.00000 0.06505 1.28380 A40 2.53612 -0.00005 -0.01551 0.00000 -0.01538 2.52074 A41 1.80751 0.00220 0.01864 0.00000 0.01944 1.82695 A42 2.53683 0.00002 -0.01391 0.00000 -0.01357 2.52327 A43 1.21858 0.00795 0.06367 0.00000 0.06468 1.28326 A44 1.80760 0.00235 0.01868 0.00000 0.01924 1.82684 A45 1.92272 0.00428 0.02417 0.00000 0.02448 1.94720 A46 1.92224 0.00417 0.02321 0.00000 0.02344 1.94567 A47 1.91669 0.00187 0.01210 0.00000 0.01241 1.92909 A48 1.88582 -0.00706 -0.04964 0.00000 -0.05002 1.83580 A49 1.90759 -0.00184 -0.00608 0.00000 -0.00727 1.90033 A50 1.90844 -0.00163 -0.00439 0.00000 -0.00558 1.90286 D1 2.09861 -0.00032 -0.00314 0.00000 -0.00338 2.09523 D2 1.28902 -0.00459 -0.04536 0.00000 -0.04587 1.24316 D3 -1.04399 -0.00044 -0.00420 0.00000 -0.00434 -1.04834 D4 2.90933 0.00391 0.04193 0.00000 0.04267 2.95200 D5 -2.09464 0.00040 0.00224 0.00000 0.00205 -2.09259 D6 -2.90423 -0.00387 -0.03999 0.00000 -0.04043 -2.94466 D7 1.04594 0.00028 0.00117 0.00000 0.00109 1.04703 D8 -1.28392 0.00463 0.04730 0.00000 0.04810 -1.23582 D9 0.00165 -0.00003 -0.00101 0.00000 -0.00120 0.00045 D10 -0.80793 -0.00430 -0.04323 0.00000 -0.04369 -0.85162 D11 -3.14095 -0.00015 -0.00207 0.00000 -0.00216 3.14007 D12 0.81237 0.00420 0.04406 0.00000 0.04485 0.85723 D13 2.09663 -0.00040 -0.00224 0.00000 -0.00206 2.09457 D14 1.28578 -0.00463 -0.04731 0.00000 -0.04811 1.23767 D15 -1.04410 -0.00028 -0.00117 0.00000 -0.00109 -1.04519 D16 2.90629 0.00387 0.03997 0.00000 0.04042 2.94671 D17 -2.09679 0.00032 0.00315 0.00000 0.00339 -2.09340 D18 -2.90765 -0.00391 -0.04192 0.00000 -0.04266 -2.95030 D19 1.04566 0.00044 0.00422 0.00000 0.00436 1.05003 D20 -1.28713 0.00459 0.04536 0.00000 0.04587 -1.24127 D21 0.00022 0.00003 0.00099 0.00000 0.00118 0.00140 D22 -0.81064 -0.00420 -0.04407 0.00000 -0.04486 -0.85550 D23 -3.14051 0.00015 0.00207 0.00000 0.00216 -3.13836 D24 0.80988 0.00430 0.04321 0.00000 0.04366 0.85354 D25 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D26 0.00069 0.00010 0.00087 0.00000 0.00082 0.00150 D27 -0.00083 -0.00010 -0.00088 0.00000 -0.00082 -0.00165 D28 3.14158 0.00000 -0.00001 0.00000 -0.00001 3.14157 D29 -0.74276 0.00107 0.01049 0.00000 0.01163 -0.73112 D30 0.87666 -0.00015 0.01751 0.00000 0.01831 0.89497 D31 -2.59126 0.00238 0.01272 0.00000 0.01192 -2.57934 D32 1.80008 -0.00283 -0.02714 0.00000 -0.02625 1.77383 D33 -2.86369 -0.00406 -0.02012 0.00000 -0.01957 -2.88327 D34 -0.04843 -0.00153 -0.02490 0.00000 -0.02596 -0.07439 D35 1.80195 -0.00284 -0.02640 0.00000 -0.02547 1.77648 D36 -2.86117 -0.00393 -0.01834 0.00000 -0.01796 -2.87913 D37 -0.04592 -0.00134 -0.02231 0.00000 -0.02333 -0.06925 D38 -0.74173 0.00096 0.01010 0.00000 0.01149 -0.73025 D39 0.87834 -0.00014 0.01816 0.00000 0.01900 0.89734 D40 -2.58960 0.00245 0.01419 0.00000 0.01363 -2.57597 D41 2.86223 0.00393 0.01832 0.00000 0.01794 2.88017 D42 -1.80133 0.00283 0.02635 0.00000 0.02542 -1.77591 D43 0.04631 0.00135 0.02236 0.00000 0.02338 0.06969 D44 -0.87676 0.00013 -0.01820 0.00000 -0.01904 -0.89580 D45 0.74287 -0.00097 -0.01017 0.00000 -0.01156 0.73131 D46 2.59051 -0.00245 -0.01416 0.00000 -0.01360 2.57691 D47 -0.87768 0.00015 -0.01746 0.00000 -0.01825 -0.89593 D48 0.74193 -0.00107 -0.01043 0.00000 -0.01158 0.73036 D49 2.59066 -0.00239 -0.01277 0.00000 -0.01196 2.57869 D50 2.86231 0.00406 0.02018 0.00000 0.01963 2.88195 D51 -1.80126 0.00284 0.02720 0.00000 0.02631 -1.77495 D52 0.04746 0.00152 0.02486 0.00000 0.02592 0.07339 D53 1.06307 0.00344 0.03175 0.00000 0.03180 1.09487 D54 -3.14159 0.00000 0.00001 0.00000 0.00001 -3.14158 D55 -1.03889 0.00182 0.01662 0.00000 0.01663 -1.02226 D56 3.14159 0.00000 -0.00001 0.00000 -0.00001 3.14158 D57 -1.06307 -0.00344 -0.03175 0.00000 -0.03180 -1.09487 D58 1.03963 -0.00162 -0.01514 0.00000 -0.01518 1.02445 D59 -1.03963 0.00162 0.01513 0.00000 0.01517 -1.02446 D60 1.03889 -0.00182 -0.01661 0.00000 -0.01662 1.02227 D61 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.070192 0.000450 NO RMS Force 0.010221 0.000300 NO Maximum Displacement 0.218527 0.001800 NO RMS Displacement 0.065103 0.001200 NO Predicted change in Energy=-4.512976D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.485365 -1.755594 0.005328 2 1 0 -3.122420 -1.911790 0.887507 3 1 0 -3.117875 -1.913863 -0.880382 4 1 0 -1.703876 -2.524549 0.009448 5 6 0 2.483691 1.756332 -0.005533 6 1 0 3.117678 1.914451 0.879153 7 1 0 3.119133 1.913436 -0.888719 8 1 0 1.701757 2.524840 -0.007839 9 13 0 1.664043 -0.015085 0.001259 10 13 0 -1.664391 0.015191 -0.001226 11 6 0 -0.001706 -0.011660 1.741965 12 17 0 2.537253 -1.966683 0.012956 13 17 0 -2.535206 1.967849 -0.012892 14 6 0 0.001654 0.010475 -1.741908 15 1 0 0.884285 0.516508 2.152801 16 1 0 -0.879226 0.529987 2.152628 17 1 0 -0.011384 -1.048183 2.122521 18 1 0 0.879194 -0.531168 -2.152518 19 1 0 -0.884361 -0.517692 -2.152663 20 1 0 0.011332 1.046986 -2.122556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099307 0.000000 3 H 1.099818 1.767896 0.000000 4 H 1.096373 1.777281 1.778800 0.000000 5 C 6.084839 6.758781 6.753757 5.988480 0.000000 6 H 6.754768 7.319768 7.525560 6.611239 1.099822 7 H 6.758069 7.532882 7.317687 6.615424 1.099312 8 H 5.987845 6.614984 6.610013 6.090564 1.096371 9 Al 4.499664 5.224285 5.220094 4.200042 1.951868 10 Al 1.951851 2.574675 2.570366 2.540070 4.498686 11 C 3.496538 3.752258 4.495062 3.494797 3.515217 12 Cl 5.027058 5.727106 5.725497 4.277663 3.723446 13 Cl 3.723821 4.025809 4.019916 4.568725 5.023358 14 C 3.515266 4.513176 3.765204 3.521708 3.496216 15 H 4.596589 4.852967 5.578905 4.532170 2.958660 16 H 3.523416 3.548905 4.492560 3.821447 4.179808 17 H 3.332194 3.456822 4.406485 3.083709 4.315010 18 H 4.180404 5.211600 4.416642 3.914066 3.523722 19 H 2.958469 4.024307 2.925162 3.061667 4.596208 20 H 4.314607 5.256922 4.483475 4.499249 3.331294 6 7 8 9 10 6 H 0.000000 7 H 1.767873 0.000000 8 H 1.778809 1.777279 0.000000 9 Al 2.570381 2.574595 2.540221 0.000000 10 Al 5.220194 5.222363 4.198730 3.328572 0.000000 11 C 3.766285 4.512886 3.521000 2.409314 2.409140 12 Cl 4.018755 4.025782 4.568617 2.138076 4.645625 13 Cl 5.723084 5.722027 4.273421 4.643913 2.138067 14 C 4.494963 3.750716 3.495624 2.408905 2.409502 15 H 2.926511 4.024524 3.061049 2.349415 3.374448 16 H 4.417434 5.210624 3.912612 3.375458 2.349593 17 H 4.484884 5.257270 4.498864 2.893804 2.893699 18 H 4.492537 3.548324 3.823015 2.349698 3.375854 19 H 5.578847 4.851381 4.532690 3.374367 2.349700 20 H 4.405920 3.454203 3.084416 2.893101 2.893559 11 12 13 14 15 11 C 0.000000 12 Cl 3.641140 0.000000 13 Cl 3.662868 6.419584 0.000000 14 C 3.483946 3.663054 3.640944 0.000000 15 H 1.110283 3.671168 4.299946 4.025403 0.000000 16 H 1.109985 4.741718 3.082076 4.026569 1.763563 17 H 1.104217 3.433578 4.475055 4.006836 1.803163 18 H 4.026521 3.082067 4.741436 1.109979 4.430962 19 H 4.025329 4.300805 3.671761 1.110271 4.768092 20 H 4.006922 4.474694 3.432714 1.104238 4.395694 16 17 18 19 20 16 H 0.000000 17 H 1.801298 0.000000 18 H 4.769945 4.397316 0.000000 19 H 4.430936 4.395532 1.763606 0.000000 20 H 4.397451 4.734017 1.801292 1.803161 0.000000 Stoichiometry C4H12Al2Cl2 Framework group C1[X(C4H12Al2Cl2)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.763253 -2.480199 0.010006 2 1 0 2.309702 -2.846153 -0.870872 3 1 0 2.310443 -2.831609 0.896964 4 1 0 0.771102 -2.946741 0.013051 5 6 0 -1.761272 2.479901 -0.009805 6 1 0 -2.309901 2.831667 -0.895737 7 1 0 -2.305895 2.846186 0.872072 8 1 0 -0.768855 2.945859 -0.014660 9 13 0 -1.574944 0.536969 -0.000720 10 13 0 1.575464 -0.537425 0.000690 11 6 0 -0.007807 -0.026561 -1.741787 12 17 0 -3.045544 -1.015018 0.005500 13 17 0 3.044157 1.016355 -0.005571 14 6 0 0.007621 0.024983 1.741744 15 1 0 -0.670049 0.761861 -2.157185 16 1 0 0.998285 0.190185 -2.157558 17 1 0 -0.343374 -1.010912 -2.112924 18 1 0 -0.998489 -0.191753 2.157461 19 1 0 0.669885 -0.763445 2.157061 20 1 0 0.343185 1.009324 2.112973 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2947228 0.5112955 0.4314631 Standard basis: LANL2DZ (5D, 7F) There are 92 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. 92 basis functions, 196 primitive gaussians, 92 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 231.8025667358 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1830 NPrTT= 8934 LenC2= 1820 LenP2D= 6756. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 92 RedAO= T NBF= 92 NBsUse= 92 1.00D-06 NBFU= 92 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.80D-02 ExpMax= 4.23D+03 ExpMxC= 1.46D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=10564195. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -193.636186946 A.U. after 14 cycles Convg = 0.8119D-09 -V/T = 2.1301 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1830 NPrTT= 8934 LenC2= 1820 LenP2D= 6756. LDataN: DoStor=T MaxTD1= 4 Len= 56 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008083903 0.002447303 0.001078166 2 1 0.000498893 -0.000676786 -0.000340769 3 1 0.000450693 -0.000443671 0.000284579 4 1 0.001316004 0.000302766 -0.000106267 5 6 0.008090644 -0.002443367 -0.001076551 6 1 -0.000452795 0.000446925 -0.000283731 7 1 -0.000499311 0.000676595 0.000340670 8 1 -0.001318588 -0.000306808 0.000105544 9 13 -0.072247476 0.025297212 -0.000423000 10 13 0.072231903 -0.025341481 0.000418626 11 6 0.000608385 -0.009110238 -0.017997687 12 17 0.011060203 -0.019907635 0.000976197 13 17 -0.011046274 0.019916166 -0.000975026 14 6 -0.000604712 0.009168097 0.017994849 15 1 -0.008378805 0.001132064 0.005796951 16 1 0.007781263 0.001226768 0.005942493 17 1 -0.000224205 0.005892727 0.001557066 18 1 -0.007781722 -0.001233327 -0.005934597 19 1 0.008375998 -0.001139222 -0.005785977 20 1 0.000223807 -0.005904088 -0.001571535 ------------------------------------------------------------------- Cartesian Forces: Max 0.072247476 RMS 0.015386693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.035688059 RMS 0.005105921 Search for a local minimum. Step number 3 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 0.964 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.60927. Iteration 1 RMS(Cart)= 0.05582083 RMS(Int)= 0.03755039 Iteration 2 RMS(Cart)= 0.04446307 RMS(Int)= 0.00697130 Iteration 3 RMS(Cart)= 0.00988237 RMS(Int)= 0.00292775 Iteration 4 RMS(Cart)= 0.00003100 RMS(Int)= 0.00292770 Iteration 5 RMS(Cart)= 0.00000009 RMS(Int)= 0.00292770 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07739 -0.00047 -0.00101 0.00000 -0.00101 2.07638 R2 2.07835 -0.00042 0.00003 0.00000 0.00003 2.07838 R3 2.07185 0.00073 -0.00188 0.00000 -0.00188 2.06997 R4 3.68846 0.00097 -0.01654 0.00000 -0.01654 3.67193 R5 2.07836 -0.00043 0.00002 0.00000 0.00002 2.07838 R6 2.07740 -0.00047 -0.00101 0.00000 -0.00101 2.07638 R7 2.07184 0.00073 -0.00187 0.00000 -0.00187 2.06997 R8 3.68850 0.00097 -0.01654 0.00000 -0.01654 3.67196 R9 6.29009 -0.03569 -0.64212 0.00000 -0.64876 5.64133 R10 4.55294 -0.01018 -0.13594 0.00000 -0.12641 4.42653 R11 4.04038 0.02269 0.36101 0.00000 0.36101 4.40139 R12 4.55217 -0.01065 -0.13620 0.00000 -0.12724 4.42493 R13 4.55262 -0.01065 -0.13615 0.00000 -0.12719 4.42542 R14 4.04036 0.02269 0.36100 0.00000 0.36100 4.40136 R15 4.55330 -0.01018 -0.13599 0.00000 -0.12646 4.42684 R16 6.58370 0.00528 0.25616 0.00000 0.23766 6.82136 R17 2.09813 -0.00400 0.08167 0.00000 0.08167 2.17980 R18 2.09757 -0.00335 0.08106 0.00000 0.08106 2.17863 R19 2.08667 -0.00499 0.06937 0.00000 0.06937 2.15604 R20 2.09756 -0.00336 0.08105 0.00000 0.08105 2.17861 R21 2.09811 -0.00400 0.08164 0.00000 0.08164 2.17975 R22 2.08671 -0.00500 0.06941 0.00000 0.06941 2.15612 A1 1.86768 -0.00048 -0.00830 0.00000 -0.00857 1.85911 A2 1.88641 0.00025 0.00984 0.00000 0.01010 1.89651 A3 1.95557 0.00117 0.01730 0.00000 0.01727 1.97284 A4 1.88812 0.00036 0.01168 0.00000 0.01174 1.89986 A5 1.94953 0.00075 0.01092 0.00000 0.01079 1.96032 A6 1.91400 -0.00203 -0.04049 0.00000 -0.04032 1.87367 A7 1.86763 -0.00048 -0.00830 0.00000 -0.00858 1.85905 A8 1.88813 0.00036 0.01168 0.00000 0.01174 1.89987 A9 1.94953 0.00076 0.01100 0.00000 0.01087 1.96040 A10 1.88640 0.00026 0.00985 0.00000 0.01010 1.89650 A11 1.95544 0.00117 0.01729 0.00000 0.01726 1.97270 A12 1.91417 -0.00204 -0.04054 0.00000 -0.04038 1.87379 A13 1.99507 0.00204 0.01085 0.00000 0.01054 2.00561 A14 1.86665 0.00063 -0.00532 0.00000 -0.00614 1.86051 A15 2.28751 -0.00198 -0.02626 0.00000 -0.02661 2.26090 A16 1.85214 0.00003 -0.02200 0.00000 -0.02708 1.82506 A17 2.00061 -0.00006 0.01541 0.00000 0.01607 2.01667 A18 1.85429 -0.00134 -0.01989 0.00000 -0.02466 1.82962 A19 1.87076 -0.00077 -0.00142 0.00000 -0.00223 1.86853 A20 1.99582 0.00204 0.01079 0.00000 0.01049 2.00631 A21 1.85225 0.00004 -0.02191 0.00000 -0.02699 1.82526 A22 2.28798 -0.00199 -0.02633 0.00000 -0.02667 2.26131 A23 1.86657 0.00064 -0.00524 0.00000 -0.00605 1.86052 A24 1.99938 -0.00005 0.01553 0.00000 0.01618 2.01557 A25 1.87048 -0.00077 -0.00142 0.00000 -0.00224 1.86824 A26 1.85403 -0.00133 -0.01988 0.00000 -0.02466 1.82938 A27 1.28315 0.00602 0.10427 0.00000 0.10694 1.39010 A28 2.52280 -0.00040 -0.02168 0.00000 -0.02065 2.50215 A29 1.82732 0.00262 0.03075 0.00000 0.03210 1.85942 A30 2.52039 0.00055 -0.02456 0.00000 -0.02406 2.49632 A31 1.28351 0.00638 0.10481 0.00000 0.10746 1.39097 A32 1.82739 0.00145 0.03107 0.00000 0.03303 1.86042 A33 1.94575 0.00327 0.03780 0.00000 0.03846 1.98421 A34 1.94725 0.00319 0.03946 0.00000 0.04037 1.98762 A35 1.92901 0.00176 0.01988 0.00000 0.02053 1.94954 A36 1.83571 -0.00521 -0.08058 0.00000 -0.08162 1.75410 A37 1.90288 -0.00167 -0.00896 0.00000 -0.01226 1.89062 A38 1.90036 -0.00183 -0.01166 0.00000 -0.01498 1.88538 A39 1.28380 0.00637 0.10468 0.00000 0.10733 1.39113 A40 2.52074 0.00054 -0.02475 0.00000 -0.02426 2.49648 A41 1.82695 0.00147 0.03129 0.00000 0.03326 1.86021 A42 2.52327 -0.00041 -0.02183 0.00000 -0.02080 2.50246 A43 1.28326 0.00601 0.10409 0.00000 0.10677 1.39003 A44 1.82684 0.00263 0.03096 0.00000 0.03231 1.85915 A45 1.94720 0.00318 0.03940 0.00000 0.04032 1.98752 A46 1.94567 0.00326 0.03772 0.00000 0.03839 1.98406 A47 1.92909 0.00177 0.01997 0.00000 0.02062 1.94971 A48 1.83580 -0.00521 -0.08049 0.00000 -0.08152 1.75428 A49 1.90033 -0.00183 -0.01169 0.00000 -0.01502 1.88531 A50 1.90286 -0.00167 -0.00897 0.00000 -0.01228 1.89058 D1 2.09523 -0.00040 -0.00544 0.00000 -0.00617 2.08906 D2 1.24316 -0.00400 -0.07382 0.00000 -0.07496 1.16820 D3 -1.04834 -0.00041 -0.00699 0.00000 -0.00743 -1.05577 D4 2.95200 0.00333 0.06867 0.00000 0.07057 3.02257 D5 -2.09259 0.00032 0.00331 0.00000 0.00274 -2.08985 D6 -2.94466 -0.00328 -0.06507 0.00000 -0.06604 -3.01071 D7 1.04703 0.00030 0.00176 0.00000 0.00148 1.04851 D8 -1.23582 0.00405 0.07741 0.00000 0.07948 -1.15634 D9 0.00045 -0.00010 -0.00193 0.00000 -0.00252 -0.00207 D10 -0.85162 -0.00370 -0.07030 0.00000 -0.07130 -0.92292 D11 3.14007 -0.00012 -0.00348 0.00000 -0.00378 3.13629 D12 0.85723 0.00363 0.07218 0.00000 0.07422 0.93145 D13 2.09457 -0.00032 -0.00332 0.00000 -0.00276 2.09181 D14 1.23767 -0.00405 -0.07742 0.00000 -0.07949 1.15818 D15 -1.04519 -0.00030 -0.00175 0.00000 -0.00148 -1.04667 D16 2.94671 0.00328 0.06504 0.00000 0.06601 3.01272 D17 -2.09340 0.00040 0.00545 0.00000 0.00619 -2.08721 D18 -2.95030 -0.00333 -0.06864 0.00000 -0.07055 -3.02085 D19 1.05003 0.00042 0.00702 0.00000 0.00746 1.05749 D20 -1.24127 0.00400 0.07381 0.00000 0.07495 -1.16631 D21 0.00140 0.00010 0.00190 0.00000 0.00249 0.00389 D22 -0.85550 -0.00363 -0.07220 0.00000 -0.07424 -0.92974 D23 -3.13836 0.00012 0.00347 0.00000 0.00377 -3.13459 D24 0.85354 0.00370 0.07026 0.00000 0.07126 0.92480 D25 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D26 0.00150 0.00002 0.00131 0.00000 0.00113 0.00263 D27 -0.00165 -0.00002 -0.00132 0.00000 -0.00114 -0.00279 D28 3.14157 0.00000 -0.00001 0.00000 -0.00001 3.14156 D29 -0.73112 0.00093 0.01872 0.00000 0.02218 -0.70895 D30 0.89497 0.00034 0.02946 0.00000 0.03178 0.92674 D31 -2.57934 0.00218 0.01918 0.00000 0.01669 -2.56265 D32 1.77383 -0.00244 -0.04224 0.00000 -0.03919 1.73464 D33 -2.88327 -0.00304 -0.03150 0.00000 -0.02959 -2.91286 D34 -0.07439 -0.00120 -0.04178 0.00000 -0.04468 -0.11907 D35 1.77648 -0.00275 -0.04099 0.00000 -0.03785 1.73863 D36 -2.87913 -0.00308 -0.02890 0.00000 -0.02752 -2.90665 D37 -0.06925 -0.00167 -0.03754 0.00000 -0.04044 -0.10969 D38 -0.73025 0.00066 0.01849 0.00000 0.02269 -0.70755 D39 0.89734 0.00034 0.03058 0.00000 0.03302 0.93036 D40 -2.57597 0.00174 0.02194 0.00000 0.02010 -2.55587 D41 2.88017 0.00308 0.02888 0.00000 0.02750 2.90767 D42 -1.77591 0.00275 0.04091 0.00000 0.03779 -1.73812 D43 0.06969 0.00167 0.03762 0.00000 0.04051 0.11020 D44 -0.89580 -0.00034 -0.03064 0.00000 -0.03309 -0.92889 D45 0.73131 -0.00067 -0.01860 0.00000 -0.02280 0.70851 D46 2.57691 -0.00174 -0.02189 0.00000 -0.02007 2.55684 D47 -0.89593 -0.00033 -0.02937 0.00000 -0.03169 -0.92762 D48 0.73036 -0.00093 -0.01863 0.00000 -0.02210 0.70826 D49 2.57869 -0.00219 -0.01925 0.00000 -0.01676 2.56194 D50 2.88195 0.00305 0.03160 0.00000 0.02970 2.91165 D51 -1.77495 0.00245 0.04234 0.00000 0.03929 -1.73566 D52 0.07339 0.00119 0.04172 0.00000 0.04463 0.11802 D53 1.09487 0.00236 0.05117 0.00000 0.05132 1.14619 D54 -3.14158 0.00000 0.00001 0.00000 0.00002 -3.14156 D55 -1.02226 0.00131 0.02676 0.00000 0.02678 -0.99549 D56 3.14158 0.00000 -0.00002 0.00000 -0.00002 3.14156 D57 -1.09487 -0.00236 -0.05117 0.00000 -0.05132 -1.14619 D58 1.02445 -0.00105 -0.02443 0.00000 -0.02457 0.99988 D59 -1.02446 0.00105 0.02441 0.00000 0.02455 -0.99991 D60 1.02227 -0.00131 -0.02674 0.00000 -0.02676 0.99552 D61 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.035688 0.000450 NO RMS Force 0.005106 0.000300 NO Maximum Displacement 0.348660 0.001800 NO RMS Displacement 0.104527 0.001200 NO Predicted change in Energy=-1.433218D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.347648 -1.714678 0.012343 2 1 0 -2.988182 -1.871897 0.891147 3 1 0 -2.983116 -1.876081 -0.870697 4 1 0 -1.552599 -2.468144 0.018799 5 6 0 2.346037 1.715247 -0.012561 6 1 0 2.982980 1.876514 0.869442 7 1 0 2.984967 1.873357 -0.892378 8 1 0 1.550550 2.468266 -0.017199 9 13 0 1.492126 -0.030117 0.002910 10 13 0 -1.492522 0.030076 -0.002893 11 6 0 -0.004709 -0.026830 1.804690 12 17 0 2.453929 -2.151186 0.030795 13 17 0 -2.451975 2.152194 -0.030726 14 6 0 0.004626 0.025894 -1.804623 15 1 0 0.891266 0.523884 2.278511 16 1 0 -0.881771 0.552966 2.277699 17 1 0 -0.026201 -1.092750 2.210969 18 1 0 0.881739 -0.553894 -2.277519 19 1 0 -0.891407 -0.524819 -2.278275 20 1 0 0.026119 1.091786 -2.211103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098772 0.000000 3 H 1.099832 1.761856 0.000000 4 H 1.095380 1.782526 1.785532 0.000000 5 C 5.813406 6.491393 6.483356 5.718488 0.000000 6 H 6.484355 7.050236 7.259776 6.338069 1.099833 7 H 6.490708 7.272304 7.048175 6.345737 1.098775 8 H 5.717853 6.345250 6.336872 5.830864 1.095381 9 Al 4.193053 4.924863 4.919203 3.900587 1.943116 10 Al 1.943100 2.579497 2.570678 2.499036 4.192188 11 C 3.398632 3.624906 4.410026 3.397850 3.444306 12 Cl 4.821413 5.516772 5.518137 4.019063 3.868181 13 Cl 3.868519 4.163014 4.149056 4.707320 4.817901 14 C 3.444437 4.452605 3.662831 3.459775 3.398177 15 H 4.542823 4.765990 5.539691 4.475601 2.963902 16 H 3.524605 3.498493 4.497590 3.831415 4.124916 17 H 3.257279 3.335016 4.342076 3.004531 4.296097 18 H 4.125509 5.172414 4.320235 3.855312 3.524657 19 H 2.963668 4.031913 2.860495 3.080622 4.542290 20 H 4.295895 5.243413 4.434007 4.487529 3.256426 6 7 8 9 10 6 H 0.000000 7 H 1.761824 0.000000 8 H 1.785541 1.782528 0.000000 9 Al 2.570752 2.579405 2.499147 0.000000 10 Al 4.919393 4.923087 3.899393 2.985261 0.000000 11 C 3.663836 4.452308 3.458846 2.342421 2.341833 12 Cl 4.147962 4.163075 4.707200 2.329115 4.509270 13 Cl 5.515889 5.511854 4.015008 4.507720 2.329101 14 C 4.409763 3.623223 3.398522 2.341574 2.342584 15 H 2.861879 4.032270 3.079863 2.417915 3.336330 16 H 4.321026 5.171507 3.853715 3.339167 2.418167 17 H 4.435245 5.243633 4.486838 2.882713 2.883058 18 H 4.497272 3.497676 3.832729 2.418113 3.339470 19 H 5.539440 4.764267 4.475956 3.336129 2.417976 20 H 4.341495 3.332368 3.005296 2.882654 2.882653 11 12 13 14 15 11 C 0.000000 12 Cl 3.701958 0.000000 13 Cl 3.755796 6.526159 0.000000 14 C 3.609710 3.755998 3.701723 0.000000 15 H 1.153501 3.827550 4.377354 4.207863 0.000000 16 H 1.152883 4.846432 3.217436 4.210565 1.773276 17 H 1.140926 3.467634 4.630253 4.168609 1.860058 18 H 4.210465 3.217365 4.846095 1.152871 4.681785 19 H 4.207710 4.378144 3.827956 1.153475 5.004198 20 H 4.168794 4.630036 3.466909 1.140970 4.607345 16 17 18 19 20 16 H 0.000000 17 H 1.856027 0.000000 18 H 5.008504 4.610992 0.000000 19 H 4.681731 4.606999 1.773384 0.000000 20 H 4.611283 4.932510 1.856006 1.860048 0.000000 Stoichiometry C4H12Al2Cl2 Framework group C1[X(C4H12Al2Cl2)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.317342 2.591659 -0.026837 2 1 0 1.809391 3.039078 0.847808 3 1 0 1.818942 3.005770 -0.913708 4 1 0 0.267363 2.903613 -0.036047 5 6 0 -1.315547 -2.591074 0.026626 6 1 0 -1.818514 -3.005751 0.912459 7 1 0 -1.805753 -3.038581 -0.849013 8 1 0 -0.265396 -2.902394 0.037644 9 13 0 -1.344124 -0.648305 0.003520 10 13 0 1.344559 0.648890 -0.003508 11 6 0 -0.024242 0.061823 1.803677 12 17 0 -3.161900 0.807775 -0.013781 13 17 0 3.160712 -0.809189 0.013870 14 6 0 0.023992 -0.060582 -1.803635 15 1 0 -0.578244 -0.825335 2.290089 16 1 0 1.015929 -0.048729 2.288404 17 1 0 -0.491141 1.029806 2.186728 18 1 0 -1.016223 0.049943 -2.288248 19 1 0 0.578044 0.826605 -2.289877 20 1 0 0.490878 -1.028543 -2.186886 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2705031 0.5221164 0.4426503 Standard basis: LANL2DZ (5D, 7F) There are 92 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. 92 basis functions, 196 primitive gaussians, 92 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 231.3829976274 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1830 NPrTT= 8934 LenC2= 1820 LenP2D= 6788. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 92 RedAO= T NBF= 92 NBsUse= 92 1.00D-06 NBFU= 92 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.80D-02 ExpMax= 4.23D+03 ExpMxC= 1.46D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=10564195. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -193.659011471 A.U. after 15 cycles Convg = 0.1751D-09 -V/T = 2.1324 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1830 NPrTT= 8934 LenC2= 1820 LenP2D= 6788. LDataN: DoStor=T MaxTD1= 4 Len= 56 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010181832 0.001808584 0.000571001 2 1 0.001620421 -0.000487313 0.000255387 3 1 0.001628299 -0.000568269 0.000025953 4 1 0.000338744 -0.002687645 -0.000214436 5 6 0.010189883 -0.001803190 -0.000575119 6 1 -0.001630828 0.000568359 -0.000019965 7 1 -0.001620705 0.000487803 -0.000254452 8 1 -0.000341582 0.002682936 0.000213614 9 13 -0.035529141 -0.013683390 -0.000099553 10 13 0.035569275 0.013688078 0.000104586 11 6 0.001178253 -0.000149742 0.006793925 12 17 -0.007952991 0.018838124 0.000196079 13 17 0.007922227 -0.018851327 -0.000195288 14 6 -0.001185113 0.000196597 -0.006796169 15 1 -0.021513079 -0.012803473 -0.008738266 16 1 0.019896319 -0.012767369 -0.008791274 17 1 0.000275092 0.024965973 -0.007562984 18 1 -0.019903020 0.012756809 0.008787148 19 1 0.021516564 0.012791195 0.008727359 20 1 -0.000276787 -0.024982742 0.007572456 ------------------------------------------------------------------- Cartesian Forces: Max 0.035569275 RMS 0.011629775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.026412134 RMS 0.006733911 Search for a local minimum. Step number 4 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00909 0.01523 0.01694 0.01694 0.01806 Eigenvalues --- 0.02822 0.02958 0.03140 0.03419 0.03507 Eigenvalues --- 0.04174 0.04192 0.04409 0.04604 0.04843 Eigenvalues --- 0.05343 0.05356 0.05358 0.05758 0.05759 Eigenvalues --- 0.06079 0.06186 0.10049 0.10563 0.10638 Eigenvalues --- 0.10911 0.12203 0.12553 0.15674 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16472 Eigenvalues --- 0.16693 0.16726 0.17104 0.18321 0.20108 Eigenvalues --- 0.20879 0.33703 0.33703 0.33704 0.33705 Eigenvalues --- 0.33983 0.33987 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.39490 0.39610 RFO step: Lambda=-2.79093886D-02 EMin= 9.08811654D-03 Quartic linear search produced a step of -0.10603. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.966 Iteration 1 RMS(Cart)= 0.03693589 RMS(Int)= 0.00734392 Iteration 2 RMS(Cart)= 0.01161050 RMS(Int)= 0.00020757 Iteration 3 RMS(Cart)= 0.00002278 RMS(Int)= 0.00020663 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00020663 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07638 -0.00067 0.00011 -0.00152 -0.00141 2.07497 R2 2.07838 -0.00088 0.00000 -0.00204 -0.00204 2.07634 R3 2.06997 0.00209 0.00020 0.00487 0.00507 2.07504 R4 3.67193 0.00465 0.00175 0.02059 0.02235 3.69427 R5 2.07838 -0.00088 0.00000 -0.00204 -0.00204 2.07634 R6 2.07638 -0.00067 0.00011 -0.00151 -0.00141 2.07498 R7 2.06997 0.00209 0.00020 0.00486 0.00506 2.07503 R8 3.67196 0.00464 0.00175 0.02059 0.02234 3.69430 R9 5.64133 -0.02131 0.06879 -0.37335 -0.30379 5.33753 R10 4.42653 -0.00899 0.01340 -0.13253 -0.11921 4.30732 R11 4.40139 -0.02044 -0.03828 -0.06864 -0.10692 4.29447 R12 4.42493 -0.00984 0.01349 -0.13899 -0.12559 4.29934 R13 4.42542 -0.00986 0.01349 -0.13916 -0.12577 4.29966 R14 4.40136 -0.02044 -0.03828 -0.06864 -0.10692 4.29444 R15 4.42684 -0.00900 0.01341 -0.13260 -0.11928 4.30756 R16 6.82136 -0.00683 -0.02520 -0.04373 -0.06930 6.75206 R17 2.17980 -0.02641 -0.00866 -0.06102 -0.06968 2.11012 R18 2.17863 -0.02516 -0.00860 -0.05828 -0.06687 2.11176 R19 2.15604 -0.02602 -0.00736 -0.05933 -0.06668 2.08935 R20 2.17861 -0.02516 -0.00859 -0.05827 -0.06687 2.11174 R21 2.17975 -0.02640 -0.00866 -0.06100 -0.06966 2.11009 R22 2.15612 -0.02604 -0.00736 -0.05937 -0.06673 2.08939 A1 1.85911 0.00067 0.00091 0.00575 0.00667 1.86578 A2 1.89651 -0.00125 -0.00107 -0.00704 -0.00812 1.88838 A3 1.97284 -0.00026 -0.00183 -0.00070 -0.00253 1.97031 A4 1.89986 -0.00142 -0.00124 -0.00815 -0.00940 1.89046 A5 1.96032 -0.00002 -0.00114 0.00032 -0.00082 1.95951 A6 1.87367 0.00213 0.00428 0.00894 0.01321 1.88689 A7 1.85905 0.00067 0.00091 0.00576 0.00669 1.86574 A8 1.89987 -0.00142 -0.00124 -0.00814 -0.00939 1.89048 A9 1.96040 -0.00002 -0.00115 0.00033 -0.00082 1.95958 A10 1.89650 -0.00125 -0.00107 -0.00705 -0.00813 1.88838 A11 1.97270 -0.00026 -0.00183 -0.00069 -0.00252 1.97018 A12 1.87379 0.00212 0.00428 0.00891 0.01318 1.88697 A13 2.00561 0.00420 -0.00112 0.02230 0.02111 2.02672 A14 1.86051 0.00281 0.00065 0.00835 0.00845 1.86896 A15 2.26090 -0.00213 0.00282 -0.01985 -0.01682 2.24408 A16 1.82506 0.00132 0.00287 -0.00135 0.00110 1.82616 A17 2.01667 -0.00206 -0.00170 -0.00245 -0.00429 2.01239 A18 1.82962 -0.00231 0.00262 -0.01538 -0.01265 1.81697 A19 1.86853 -0.00109 0.00024 -0.00776 -0.00765 1.86088 A20 2.00631 0.00419 -0.00111 0.02228 0.02110 2.02740 A21 1.82526 0.00131 0.00286 -0.00138 0.00106 1.82632 A22 2.26131 -0.00214 0.00283 -0.01988 -0.01684 2.24446 A23 1.86052 0.00280 0.00064 0.00833 0.00842 1.86893 A24 2.01557 -0.00205 -0.00172 -0.00240 -0.00425 2.01132 A25 1.86824 -0.00108 0.00024 -0.00773 -0.00762 1.86062 A26 1.82938 -0.00230 0.00261 -0.01533 -0.01261 1.81677 A27 1.39010 0.00156 -0.01134 0.02750 0.01659 1.40669 A28 2.50215 -0.00172 0.00219 -0.01727 -0.01559 2.48656 A29 1.85942 0.00282 -0.00340 0.01254 0.00908 1.86850 A30 2.49632 0.00127 0.00255 -0.00920 -0.00719 2.48913 A31 1.39097 0.00247 -0.01139 0.02987 0.01873 1.40970 A32 1.86042 -0.00041 -0.00350 0.00444 0.00092 1.86134 A33 1.98421 0.00107 -0.00408 0.00409 0.00010 1.98432 A34 1.98762 0.00056 -0.00428 0.00330 -0.00102 1.98660 A35 1.94954 0.00117 -0.00218 0.00171 -0.00047 1.94906 A36 1.75410 -0.00124 0.00865 -0.00340 0.00532 1.75942 A37 1.89062 -0.00094 0.00130 -0.00359 -0.00220 1.88842 A38 1.88538 -0.00099 0.00159 -0.00314 -0.00141 1.88397 A39 1.39113 0.00247 -0.01138 0.02988 0.01875 1.40989 A40 2.49648 0.00127 0.00257 -0.00922 -0.00719 2.48929 A41 1.86021 -0.00041 -0.00353 0.00446 0.00091 1.86111 A42 2.50246 -0.00173 0.00221 -0.01730 -0.01561 2.48686 A43 1.39003 0.00156 -0.01132 0.02753 0.01664 1.40667 A44 1.85915 0.00282 -0.00343 0.01255 0.00907 1.86823 A45 1.98752 0.00056 -0.00428 0.00331 -0.00100 1.98652 A46 1.98406 0.00106 -0.00407 0.00410 0.00011 1.98417 A47 1.94971 0.00117 -0.00219 0.00172 -0.00048 1.94923 A48 1.75428 -0.00125 0.00864 -0.00346 0.00526 1.75954 A49 1.88531 -0.00099 0.00159 -0.00312 -0.00138 1.88392 A50 1.89058 -0.00094 0.00130 -0.00358 -0.00219 1.88839 D1 2.08906 -0.00052 0.00065 -0.00542 -0.00474 2.08431 D2 1.16820 -0.00255 0.00795 -0.03768 -0.03009 1.13811 D3 -1.05577 -0.00038 0.00079 -0.00442 -0.00361 -1.05938 D4 3.02257 0.00197 -0.00748 0.02955 0.02242 3.04499 D5 -2.08985 0.00014 -0.00029 0.00182 0.00154 -2.08831 D6 -3.01071 -0.00189 0.00700 -0.03044 -0.02381 -3.03451 D7 1.04851 0.00029 -0.00016 0.00282 0.00267 1.05118 D8 -1.15634 0.00263 -0.00843 0.03680 0.02870 -1.12763 D9 -0.00207 -0.00023 0.00027 -0.00222 -0.00194 -0.00401 D10 -0.92292 -0.00226 0.00756 -0.03448 -0.02729 -0.95021 D11 3.13629 -0.00009 0.00040 -0.00122 -0.00081 3.13548 D12 0.93145 0.00226 -0.00787 0.03275 0.02522 0.95667 D13 2.09181 -0.00015 0.00029 -0.00187 -0.00159 2.09023 D14 1.15818 -0.00264 0.00843 -0.03681 -0.02872 1.12946 D15 -1.04667 -0.00029 0.00016 -0.00283 -0.00268 -1.04935 D16 3.01272 0.00188 -0.00700 0.03039 0.02376 3.03648 D17 -2.08721 0.00052 -0.00066 0.00540 0.00473 -2.08249 D18 -3.02085 -0.00196 0.00748 -0.02954 -0.02240 -3.04325 D19 1.05749 0.00038 -0.00079 0.00444 0.00363 1.06112 D20 -1.16631 0.00255 -0.00795 0.03766 0.03007 -1.13624 D21 0.00389 0.00023 -0.00026 0.00219 0.00191 0.00580 D22 -0.92974 -0.00226 0.00787 -0.03276 -0.02522 -0.95496 D23 -3.13459 0.00009 -0.00040 0.00122 0.00081 -3.13377 D24 0.92480 0.00226 -0.00756 0.03444 0.02725 0.95205 D25 3.14146 0.00000 0.00000 0.00001 0.00001 3.14148 D26 0.00263 -0.00012 -0.00012 -0.00080 -0.00093 0.00170 D27 -0.00279 0.00012 0.00012 0.00080 0.00093 -0.00186 D28 3.14156 0.00000 0.00000 -0.00001 -0.00001 3.14155 D29 -0.70895 0.00096 -0.00235 0.01340 0.01102 -0.69792 D30 0.92674 0.00112 -0.00337 0.04607 0.04269 0.96944 D31 -2.56265 0.00185 -0.00177 0.01142 0.00981 -2.55284 D32 1.73464 -0.00144 0.00416 -0.01789 -0.01394 1.72070 D33 -2.91286 -0.00129 0.00314 0.01478 0.01773 -2.89513 D34 -0.11907 -0.00056 0.00474 -0.01987 -0.01515 -0.13422 D35 1.73863 -0.00241 0.00401 -0.02764 -0.02393 1.71470 D36 -2.90665 -0.00135 0.00292 0.00690 0.00978 -2.89688 D37 -0.10969 -0.00205 0.00429 -0.03161 -0.02729 -0.13698 D38 -0.70755 0.00016 -0.00241 0.00526 0.00266 -0.70489 D39 0.93036 0.00123 -0.00350 0.03979 0.03636 0.96672 D40 -2.55587 0.00052 -0.00213 0.00128 -0.00071 -2.55657 D41 2.90767 0.00135 -0.00292 -0.00694 -0.00982 2.89785 D42 -1.73812 0.00241 -0.00401 0.02766 0.02396 -1.71416 D43 0.11020 0.00205 -0.00430 0.03162 0.02729 0.13750 D44 -0.92889 -0.00124 0.00351 -0.03988 -0.03645 -0.96533 D45 0.70851 -0.00017 0.00242 -0.00528 -0.00267 0.70584 D46 2.55684 -0.00053 0.00213 -0.00132 0.00066 2.55750 D47 -0.92762 -0.00112 0.00336 -0.04604 -0.04267 -0.97029 D48 0.70826 -0.00096 0.00234 -0.01340 -0.01103 0.69723 D49 2.56194 -0.00185 0.00178 -0.01142 -0.00979 2.55214 D50 2.91165 0.00130 -0.00315 -0.01473 -0.01769 2.89396 D51 -1.73566 0.00145 -0.00417 0.01792 0.01396 -1.72170 D52 0.11802 0.00057 -0.00473 0.01990 0.01519 0.13321 D53 1.14619 0.00049 -0.00544 -0.00063 -0.00620 1.14000 D54 -3.14156 0.00000 0.00000 -0.00002 -0.00003 -3.14159 D55 -0.99549 0.00047 -0.00284 -0.00034 -0.00323 -0.99872 D56 3.14156 0.00000 0.00000 0.00003 0.00004 -3.14159 D57 -1.14619 -0.00049 0.00544 0.00064 0.00621 -1.13999 D58 0.99988 -0.00002 0.00260 0.00032 0.00300 1.00288 D59 -0.99991 0.00003 -0.00260 -0.00030 -0.00298 -1.00289 D60 0.99552 -0.00047 0.00284 0.00031 0.00319 0.99871 D61 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 Item Value Threshold Converged? Maximum Force 0.026412 0.000450 NO RMS Force 0.006734 0.000300 NO Maximum Displacement 0.212976 0.001800 NO RMS Displacement 0.043246 0.001200 NO Predicted change in Energy=-1.832063D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.309398 -1.708217 0.016255 2 1 0 -2.948649 -1.848877 0.897863 3 1 0 -2.945693 -1.858075 -0.866878 4 1 0 -1.538826 -2.490464 0.023114 5 6 0 2.307861 1.708806 -0.016448 6 1 0 2.945593 1.858487 0.865683 7 1 0 2.945546 1.850398 -0.899047 8 1 0 1.536825 2.490609 -0.021518 9 13 0 1.411782 -0.028560 0.003141 10 13 0 -1.412135 0.028525 -0.003121 11 6 0 -0.008007 -0.029617 1.786279 12 17 0 2.341227 -2.102106 0.034037 13 17 0 -2.339359 2.103051 -0.033938 14 6 0 0.007875 0.028692 -1.786246 15 1 0 0.863691 0.494128 2.247467 16 1 0 -0.857333 0.534913 2.243165 17 1 0 -0.036343 -1.063275 2.177665 18 1 0 0.857223 -0.535856 -2.243046 19 1 0 -0.863870 -0.495076 -2.247283 20 1 0 0.036202 1.062303 -2.177812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098025 0.000000 3 H 1.098751 1.764768 0.000000 4 H 1.098062 1.778882 1.780808 0.000000 5 C 5.744232 6.412798 6.406692 5.694948 0.000000 6 H 6.407639 6.963309 7.177872 6.303436 1.098754 7 H 6.412173 7.187146 6.961358 6.308966 1.098032 8 H 5.694295 6.308398 6.302273 5.854290 1.098060 9 Al 4.082720 4.809100 4.805377 3.842845 1.954938 10 Al 1.954924 2.587912 2.580143 2.522309 4.081898 11 C 3.353667 3.570206 4.360333 3.392334 3.411038 12 Cl 4.667310 5.365921 5.368680 3.899455 3.811393 13 Cl 3.811717 4.105756 4.092915 4.663099 4.663945 14 C 3.411102 4.412566 3.623353 3.465864 3.353343 15 H 4.460619 4.673868 5.453752 4.430308 2.947267 16 H 3.478398 3.444691 4.445223 3.813917 4.062306 17 H 3.202253 3.276674 4.285472 2.989384 4.241917 18 H 4.062803 5.106271 4.254912 3.833670 3.478592 19 H 2.947011 4.008869 2.845571 3.097070 4.460224 20 H 4.241645 5.181128 4.374797 4.466200 3.201546 6 7 8 9 10 6 H 0.000000 7 H 1.764749 0.000000 8 H 1.780823 1.778882 0.000000 9 Al 2.580213 2.587829 2.522391 0.000000 10 Al 4.805556 4.807420 3.841687 2.824501 0.000000 11 C 3.624387 4.412358 3.464992 2.279338 2.275281 12 Cl 4.091844 4.105866 4.662958 2.272535 4.316096 13 Cl 5.366548 5.361200 3.895530 4.314649 2.272522 14 C 4.360168 3.568704 3.393079 2.275113 2.279465 15 H 2.846949 4.009257 3.096343 2.368672 3.234396 16 H 4.255767 5.105476 3.832170 3.237915 2.368551 17 H 4.376064 5.181440 4.465575 2.810029 2.800117 18 H 4.445038 3.444072 3.815303 2.368595 3.238175 19 H 5.453606 4.672327 4.430765 3.234291 2.368759 20 H 4.285012 3.274235 2.990239 2.799779 2.809922 11 12 13 14 15 11 C 0.000000 12 Cl 3.589493 0.000000 13 Cl 3.646459 6.292523 0.000000 14 C 3.573036 3.646678 3.589297 0.000000 15 H 1.116629 3.717904 4.248879 4.149686 0.000000 16 H 1.117495 4.697329 3.136982 4.152228 1.721513 17 H 1.105639 3.365583 4.496743 4.111805 1.800122 18 H 4.152152 3.136959 4.697034 1.117486 4.607127 19 H 4.149551 4.249660 3.718364 1.116614 4.915870 20 H 4.111966 4.496543 3.364913 1.105658 4.537693 16 17 18 19 20 16 H 0.000000 17 H 1.797921 0.000000 18 H 4.920604 4.540851 0.000000 19 H 4.607065 4.537381 1.721581 0.000000 20 H 4.541099 4.847013 1.797900 1.800107 0.000000 Stoichiometry C4H12Al2Cl2 Framework group C1[X(C4H12Al2Cl2)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.266100 2.578453 0.034253 2 1 0 -1.760228 3.018787 -0.841876 3 1 0 -1.771373 2.982199 0.922477 4 1 0 -0.222244 2.918976 0.046418 5 6 0 1.264371 -2.577927 -0.034058 6 1 0 1.770991 -2.982201 -0.921278 7 1 0 1.756670 -3.018393 0.843042 8 1 0 0.220326 -2.917798 -0.047997 9 13 0 1.266971 -0.623199 -0.005543 10 13 0 -1.267358 0.623740 0.005540 11 6 0 0.024667 0.074072 -1.784835 12 17 0 3.045470 0.791323 0.016488 13 17 0 -3.044334 -0.792672 -0.016601 14 6 0 -0.024450 -0.072842 1.784842 15 1 0 0.562923 -0.780171 -2.261709 16 1 0 -0.984372 -0.025565 -2.254627 17 1 0 0.478413 1.014405 -2.148600 18 1 0 0.984619 0.026803 2.254549 19 1 0 -0.562735 0.781447 2.261566 20 1 0 -0.478185 -1.013133 2.148788 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2974231 0.5615431 0.4721051 Standard basis: LANL2DZ (5D, 7F) There are 92 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. 92 basis functions, 196 primitive gaussians, 92 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 235.8445559762 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1830 NPrTT= 8934 LenC2= 1820 LenP2D= 6820. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 92 RedAO= T NBF= 92 NBsUse= 92 1.00D-06 NBFU= 92 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.80D-02 ExpMax= 4.23D+03 ExpMxC= 1.46D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=10563591. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -193.680569447 A.U. after 15 cycles Convg = 0.4852D-09 -V/T = 2.1302 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1830 NPrTT= 8934 LenC2= 1820 LenP2D= 6820. LDataN: DoStor=T MaxTD1= 4 Len= 56 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005936409 0.003028491 0.000470696 2 1 0.000654618 -0.000316268 0.000380565 3 1 0.000464121 -0.000394674 -0.000247371 4 1 -0.000055578 -0.001114769 -0.000144893 5 6 0.005944135 -0.003025492 -0.000470114 6 1 -0.000466963 0.000394882 0.000249343 7 1 -0.000655585 0.000316325 -0.000379043 8 1 0.000053560 0.001113295 0.000143131 9 13 -0.024486796 -0.001556048 -0.000235382 10 13 0.024517476 0.001552123 0.000236754 11 6 0.000526323 0.000158478 -0.008861709 12 17 -0.003246775 0.009089584 0.000422483 13 17 0.003225650 -0.009096453 -0.000421385 14 6 -0.000536350 -0.000124178 0.008860183 15 1 -0.006741397 -0.003587231 -0.001852007 16 1 0.006254158 -0.003609924 -0.002200576 17 1 0.000047252 0.006304044 -0.001552622 18 1 -0.006256075 0.003602403 0.002202508 19 1 0.006742459 0.003578656 0.001847076 20 1 -0.000047825 -0.006313244 0.001552364 ------------------------------------------------------------------- Cartesian Forces: Max 0.024517476 RMS 0.005723995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.012534760 RMS 0.002798426 Search for a local minimum. Step number 5 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -2.16D-02 DEPred=-1.83D-02 R= 1.18D+00 SS= 1.41D+00 RLast= 4.83D-01 DXNew= 8.4853D-01 1.4485D+00 Trust test= 1.18D+00 RLast= 4.83D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00865 0.01447 0.01694 0.01694 0.01983 Eigenvalues --- 0.02541 0.02856 0.03146 0.03514 0.03636 Eigenvalues --- 0.04134 0.04176 0.04501 0.04521 0.04817 Eigenvalues --- 0.05348 0.05352 0.05354 0.05712 0.05713 Eigenvalues --- 0.06053 0.06581 0.10064 0.10792 0.10993 Eigenvalues --- 0.11229 0.11497 0.12393 0.13966 0.15997 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16313 Eigenvalues --- 0.16443 0.16693 0.16752 0.18018 0.19805 Eigenvalues --- 0.20623 0.33703 0.33703 0.33704 0.33708 Eigenvalues --- 0.33979 0.33983 0.37201 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.39040 0.39610 RFO step: Lambda=-3.94696419D-03 EMin= 8.65230632D-03 Quartic linear search produced a step of 0.76167. Iteration 1 RMS(Cart)= 0.04100758 RMS(Int)= 0.01046060 Iteration 2 RMS(Cart)= 0.01685794 RMS(Int)= 0.00063233 Iteration 3 RMS(Cart)= 0.00005275 RMS(Int)= 0.00063090 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00063090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07497 -0.00003 -0.00107 0.00104 -0.00003 2.07493 R2 2.07634 -0.00002 -0.00156 0.00162 0.00007 2.07641 R3 2.07504 0.00075 0.00386 -0.00034 0.00352 2.07856 R4 3.69427 0.00117 0.01702 -0.00796 0.00906 3.70333 R5 2.07634 -0.00002 -0.00155 0.00161 0.00006 2.07641 R6 2.07498 -0.00004 -0.00107 0.00104 -0.00003 2.07495 R7 2.07503 0.00075 0.00386 -0.00033 0.00352 2.07856 R8 3.69430 0.00117 0.01702 -0.00797 0.00905 3.70335 R9 5.33753 -0.01253 -0.23139 -0.11732 -0.34706 4.99047 R10 4.30732 -0.00615 -0.09080 -0.09545 -0.18532 4.12201 R11 4.29447 -0.00962 -0.08144 0.02503 -0.05640 4.23807 R12 4.29934 -0.00664 -0.09566 -0.09478 -0.18989 4.10945 R13 4.29966 -0.00665 -0.09579 -0.09496 -0.19020 4.10946 R14 4.29444 -0.00961 -0.08144 0.02504 -0.05640 4.23805 R15 4.30756 -0.00615 -0.09085 -0.09555 -0.18547 4.12210 R16 6.75206 -0.00640 -0.05279 -0.14993 -0.20583 6.54623 R17 2.11012 -0.00771 -0.05307 0.01756 -0.03551 2.07461 R18 2.11176 -0.00748 -0.05094 0.01638 -0.03455 2.07721 R19 2.08935 -0.00645 -0.05079 0.02162 -0.02917 2.06019 R20 2.11174 -0.00747 -0.05093 0.01639 -0.03455 2.07720 R21 2.11009 -0.00771 -0.05306 0.01757 -0.03549 2.07460 R22 2.08939 -0.00645 -0.05083 0.02162 -0.02920 2.06019 A1 1.86578 0.00027 0.00508 -0.00049 0.00459 1.87037 A2 1.88838 -0.00060 -0.00619 -0.00069 -0.00686 1.88152 A3 1.97031 -0.00015 -0.00193 0.00062 -0.00130 1.96901 A4 1.89046 -0.00072 -0.00716 -0.00060 -0.00776 1.88271 A5 1.95951 0.00012 -0.00062 0.00229 0.00166 1.96117 A6 1.88689 0.00100 0.01006 -0.00126 0.00881 1.89570 A7 1.86574 0.00027 0.00510 -0.00048 0.00461 1.87035 A8 1.89048 -0.00072 -0.00715 -0.00060 -0.00775 1.88273 A9 1.95958 0.00012 -0.00062 0.00229 0.00166 1.96124 A10 1.88838 -0.00060 -0.00619 -0.00069 -0.00687 1.88151 A11 1.97018 -0.00015 -0.00192 0.00062 -0.00129 1.96889 A12 1.88697 0.00100 0.01004 -0.00127 0.00877 1.89575 A13 2.02672 0.00405 0.01608 0.02619 0.04190 2.06861 A14 1.86896 0.00273 0.00643 0.02081 0.02590 1.89486 A15 2.24408 -0.00230 -0.01281 -0.02157 -0.03379 2.21029 A16 1.82616 0.00147 0.00084 0.00963 0.00848 1.83464 A17 2.01239 -0.00175 -0.00327 -0.00462 -0.00811 2.00428 A18 1.81697 -0.00182 -0.00963 -0.00937 -0.01955 1.79743 A19 1.86088 -0.00068 -0.00583 0.00421 -0.00173 1.85914 A20 2.02740 0.00404 0.01607 0.02615 0.04184 2.06924 A21 1.82632 0.00147 0.00081 0.00961 0.00842 1.83474 A22 2.24446 -0.00230 -0.01283 -0.02164 -0.03388 2.21059 A23 1.86893 0.00273 0.00641 0.02082 0.02588 1.89481 A24 2.01132 -0.00174 -0.00324 -0.00451 -0.00796 2.00336 A25 1.86062 -0.00067 -0.00580 0.00421 -0.00171 1.85892 A26 1.81677 -0.00181 -0.00960 -0.00934 -0.01948 1.79729 A27 1.40669 0.00058 0.01264 0.00563 0.01941 1.42610 A28 2.48656 -0.00152 -0.01187 -0.00273 -0.01515 2.47140 A29 1.86850 0.00211 0.00692 0.00670 0.01375 1.88225 A30 2.48913 0.00118 -0.00548 0.00448 -0.00160 2.48753 A31 1.40970 0.00142 0.01427 0.00904 0.02424 1.43394 A32 1.86134 -0.00082 0.00070 -0.00044 0.00048 1.86181 A33 1.98432 0.00062 0.00008 0.00584 0.00620 1.99052 A34 1.98660 0.00013 -0.00078 0.00503 0.00442 1.99102 A35 1.94906 0.00063 -0.00036 0.00417 0.00384 1.95290 A36 1.75942 -0.00066 0.00405 -0.01727 -0.01350 1.74592 A37 1.88842 -0.00045 -0.00168 -0.00061 -0.00252 1.88589 A38 1.88397 -0.00046 -0.00107 0.00073 -0.00046 1.88351 A39 1.40989 0.00141 0.01428 0.00899 0.02420 1.43409 A40 2.48929 0.00118 -0.00548 0.00444 -0.00164 2.48764 A41 1.86111 -0.00082 0.00069 -0.00038 0.00053 1.86164 A42 2.48686 -0.00153 -0.01189 -0.00281 -0.01524 2.47162 A43 1.40667 0.00058 0.01267 0.00564 0.01945 1.42612 A44 1.86823 0.00211 0.00691 0.00676 0.01381 1.88204 A45 1.98652 0.00012 -0.00076 0.00501 0.00443 1.99094 A46 1.98417 0.00062 0.00009 0.00582 0.00618 1.99036 A47 1.94923 0.00063 -0.00037 0.00420 0.00387 1.95310 A48 1.75954 -0.00066 0.00400 -0.01728 -0.01356 1.74598 A49 1.88392 -0.00046 -0.00105 0.00073 -0.00044 1.88348 A50 1.88839 -0.00045 -0.00167 -0.00061 -0.00251 1.88588 D1 2.08431 -0.00037 -0.00361 -0.00429 -0.00820 2.07611 D2 1.13811 -0.00170 -0.02292 -0.00729 -0.03109 1.10702 D3 -1.05938 -0.00029 -0.00275 -0.00567 -0.00851 -1.06789 D4 3.04499 0.00148 0.01707 0.00452 0.02284 3.06783 D5 -2.08831 -0.00004 0.00118 -0.00280 -0.00191 -2.09022 D6 -3.03451 -0.00137 -0.01813 -0.00579 -0.02480 -3.05932 D7 1.05118 0.00004 0.00204 -0.00418 -0.00222 1.04896 D8 -1.12763 0.00181 0.02186 0.00601 0.02913 -1.09851 D9 -0.00401 -0.00020 -0.00148 -0.00297 -0.00474 -0.00875 D10 -0.95021 -0.00153 -0.02079 -0.00597 -0.02763 -0.97784 D11 3.13548 -0.00013 -0.00062 -0.00435 -0.00505 3.13043 D12 0.95667 0.00165 0.01921 0.00584 0.02630 0.98297 D13 2.09023 0.00004 -0.00121 0.00273 0.00181 2.09204 D14 1.12946 -0.00181 -0.02187 -0.00602 -0.02914 1.10033 D15 -1.04935 -0.00004 -0.00204 0.00417 0.00221 -1.04714 D16 3.03648 0.00136 0.01810 0.00570 0.02467 3.06115 D17 -2.08249 0.00037 0.00360 0.00424 0.00813 -2.07435 D18 -3.04325 -0.00148 -0.01706 -0.00451 -0.02281 -3.06607 D19 1.06112 0.00029 0.00277 0.00568 0.00853 1.06965 D20 -1.13624 0.00170 0.02291 0.00721 0.03099 -1.10525 D21 0.00580 0.00020 0.00145 0.00291 0.00465 0.01046 D22 -0.95496 -0.00165 -0.01921 -0.00584 -0.02630 -0.98126 D23 -3.13377 0.00013 0.00062 0.00435 0.00505 -3.12873 D24 0.95205 0.00153 0.02076 0.00588 0.02751 0.97956 D25 3.14148 0.00000 0.00001 0.00002 0.00003 3.14151 D26 0.00170 -0.00006 -0.00071 0.00124 0.00035 0.00205 D27 -0.00186 0.00006 0.00071 -0.00125 -0.00035 -0.00221 D28 3.14155 0.00000 -0.00001 -0.00003 -0.00004 3.14151 D29 -0.69792 0.00112 0.00839 0.01700 0.02601 -0.67192 D30 0.96944 0.00085 0.03252 -0.00398 0.02921 0.99865 D31 -2.55284 0.00161 0.00747 0.01667 0.02415 -2.52870 D32 1.72070 -0.00118 -0.01062 -0.00236 -0.01290 1.70779 D33 -2.89513 -0.00145 0.01351 -0.02334 -0.00970 -2.90482 D34 -0.13422 -0.00069 -0.01154 -0.00269 -0.01476 -0.14899 D35 1.71470 -0.00204 -0.01823 -0.01577 -0.03406 1.68064 D36 -2.89688 -0.00133 0.00745 -0.03270 -0.02492 -2.92180 D37 -0.13698 -0.00200 -0.02079 -0.01894 -0.04004 -0.17703 D38 -0.70489 0.00029 0.00202 0.00147 0.00380 -0.70109 D39 0.96672 0.00100 0.02769 -0.01547 0.01293 0.97965 D40 -2.55657 0.00033 -0.00054 -0.00171 -0.00218 -2.55876 D41 2.89785 0.00133 -0.00748 0.03262 0.02481 2.92265 D42 -1.71416 0.00205 0.01825 0.01576 0.03408 -1.68009 D43 0.13750 0.00201 0.02079 0.01895 0.04006 0.17755 D44 -0.96533 -0.00101 -0.02776 0.01528 -0.01319 -0.97852 D45 0.70584 -0.00029 -0.00203 -0.00157 -0.00392 0.70193 D46 2.55750 -0.00033 0.00051 0.00162 0.00206 2.55956 D47 -0.97029 -0.00085 -0.03250 0.00401 -0.02917 -0.99946 D48 0.69723 -0.00112 -0.00840 -0.01698 -0.02599 0.67124 D49 2.55214 -0.00161 -0.00746 -0.01665 -0.02412 2.52802 D50 2.89396 0.00146 -0.01347 0.02344 0.00982 2.90378 D51 -1.72170 0.00119 0.01063 0.00244 0.01300 -1.70871 D52 0.13321 0.00070 0.01157 0.00277 0.01487 0.14808 D53 1.14000 0.00034 -0.00472 0.01484 0.01018 1.15018 D54 -3.14159 0.00000 -0.00002 -0.00002 -0.00004 3.14156 D55 -0.99872 0.00036 -0.00246 0.00683 0.00437 -0.99435 D56 -3.14159 0.00000 0.00003 0.00001 0.00004 -3.14155 D57 -1.13999 -0.00034 0.00473 -0.01485 -0.01018 -1.15017 D58 1.00288 0.00003 0.00229 -0.00800 -0.00577 0.99711 D59 -1.00289 -0.00002 -0.00227 0.00801 0.00580 -0.99709 D60 0.99871 -0.00036 0.00243 -0.00686 -0.00442 0.99429 D61 3.14158 0.00000 -0.00001 -0.00001 -0.00002 3.14157 Item Value Threshold Converged? Maximum Force 0.012535 0.000450 NO RMS Force 0.002798 0.000300 NO Maximum Displacement 0.184404 0.001800 NO RMS Displacement 0.046825 0.001200 NO Predicted change in Energy=-9.470836D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.272978 -1.700558 0.022638 2 1 0 -2.911028 -1.818848 0.908369 3 1 0 -2.914072 -1.836496 -0.859320 4 1 0 -1.532655 -2.514008 0.030403 5 6 0 2.271618 1.701115 -0.022781 6 1 0 2.914068 1.836805 0.858228 7 1 0 2.908190 1.820358 -0.909455 8 1 0 1.530836 2.514159 -0.028825 9 13 0 1.320215 -0.011955 0.004593 10 13 0 -1.320504 0.011909 -0.004583 11 6 0 -0.011992 -0.039041 1.731568 12 17 0 2.243644 -2.055238 0.048405 13 17 0 -2.242047 2.056037 -0.048244 14 6 0 0.011740 0.038217 -1.731602 15 1 0 0.839284 0.475282 2.196374 16 1 0 -0.843619 0.517188 2.186837 17 1 0 -0.040906 -1.059093 2.115238 18 1 0 0.843365 -0.518066 -2.186796 19 1 0 -0.839579 -0.476176 -2.196245 20 1 0 0.040630 1.058194 -2.115472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098008 0.000000 3 H 1.098786 1.767780 0.000000 4 H 1.099926 1.775946 1.777341 0.000000 5 C 5.676864 6.333798 6.332920 5.678255 0.000000 6 H 6.333766 6.877359 7.100024 6.276003 1.098787 7 H 6.333257 7.100113 6.875597 6.276238 1.098014 8 H 5.677630 6.275623 6.274961 5.888204 1.099925 9 Al 3.970231 4.688826 4.690893 3.794707 1.959726 10 Al 1.959717 2.591317 2.585853 2.535052 3.969519 11 C 3.285291 3.499969 4.285512 3.366280 3.364633 12 Cl 4.530600 5.231259 5.241551 3.804107 3.757132 13 Cl 3.757391 4.046897 4.032527 4.625444 4.527669 14 C 3.364615 4.354391 3.582709 3.464632 3.285170 15 H 4.375566 4.581139 5.363699 4.387867 2.911854 16 H 3.412509 3.371309 4.371004 3.783269 3.998599 17 H 3.126115 3.204896 4.208020 2.947648 4.187797 18 H 3.998935 5.036621 4.197474 3.813821 3.412862 19 H 2.911560 3.966397 2.818043 3.096946 4.375395 20 H 4.187482 5.112071 4.322894 4.454282 3.125701 6 7 8 9 10 6 H 0.000000 7 H 1.767770 0.000000 8 H 1.777358 1.775944 0.000000 9 Al 2.585919 2.591239 2.535100 0.000000 10 Al 4.691086 4.687338 3.793677 2.640842 0.000000 11 C 3.583762 4.354289 3.463832 2.181273 2.174631 12 Cl 4.031536 4.047142 4.625306 2.242688 4.120565 13 Cl 5.239778 5.227061 3.800644 4.119356 2.242679 14 C 4.285516 3.498767 3.367104 2.174625 2.181321 15 H 2.819416 3.966834 3.096252 2.296214 3.118270 16 H 4.198428 5.036005 3.812491 3.118390 2.298923 17 H 4.324138 5.112453 4.453708 2.721024 2.697787 18 H 4.370973 3.370953 3.784686 2.299069 3.118534 19 H 5.363725 4.579920 4.388471 3.118316 2.296279 20 H 4.207823 3.202854 2.948669 2.697634 2.720891 11 12 13 14 15 11 C 0.000000 12 Cl 3.462078 0.000000 13 Cl 3.539806 6.085503 0.000000 14 C 3.464113 3.540109 3.461914 0.000000 15 H 1.097836 3.604099 4.126947 4.037926 0.000000 16 H 1.099210 4.552083 3.052744 4.039210 1.683451 17 H 1.090204 3.237788 4.385169 4.000630 1.770770 18 H 4.039143 3.052836 4.551832 1.099205 4.494322 19 H 4.037784 4.127730 3.604570 1.097833 4.797807 20 H 4.000801 4.385099 3.237242 1.090203 4.423759 16 17 18 19 20 16 H 0.000000 17 H 1.770349 0.000000 18 H 4.800659 4.425171 0.000000 19 H 4.494240 4.423410 1.683492 0.000000 20 H 4.425432 4.731644 1.770329 1.770757 0.000000 Stoichiometry C4H12Al2Cl2 Framework group C1[X(C4H12Al2Cl2)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.217085 2.564389 0.047110 2 1 0 -1.712746 2.997120 -0.831915 3 1 0 -1.734198 2.953282 0.935191 4 1 0 -0.182835 2.938190 0.068019 5 6 0 1.215572 -2.563976 -0.046952 6 1 0 1.733984 -2.953314 -0.934080 7 1 0 1.709467 -2.996892 0.832983 8 1 0 0.181130 -2.937145 -0.069565 9 13 0 1.173329 -0.605102 -0.007504 10 13 0 -1.173612 0.605554 0.007529 11 6 0 0.034012 0.099851 -1.728826 12 17 0 2.943582 0.771456 0.023124 13 17 0 -2.942588 -0.772626 -0.023287 14 6 0 -0.033899 -0.098731 1.728924 15 1 0 0.554209 -0.735889 -2.214806 16 1 0 -0.953979 0.011927 -2.202542 17 1 0 0.489967 1.028090 -2.073822 18 1 0 0.954116 -0.010755 2.202567 19 1 0 -0.554099 0.737097 2.214744 20 1 0 -0.489844 -1.026898 2.074123 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3375415 0.6050888 0.5021686 Standard basis: LANL2DZ (5D, 7F) There are 92 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. 92 basis functions, 196 primitive gaussians, 92 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 240.8749549254 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1830 NPrTT= 8934 LenC2= 1822 LenP2D= 6852. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 92 RedAO= T NBF= 92 NBsUse= 92 1.00D-06 NBFU= 92 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.80D-02 ExpMax= 4.23D+03 ExpMxC= 1.46D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=10563591. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -193.688986990 A.U. after 14 cycles Convg = 0.2949D-09 -V/T = 2.1281 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1830 NPrTT= 8934 LenC2= 1822 LenP2D= 6852. LDataN: DoStor=T MaxTD1= 4 Len= 56 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003116815 0.002626152 0.000171133 2 1 0.000104370 -0.000073475 0.000177318 3 1 -0.000122968 -0.000085670 -0.000000916 4 1 -0.000361227 -0.000455020 -0.000090698 5 6 0.003119846 -0.002624195 -0.000169883 6 1 0.000120123 0.000085331 0.000001994 7 1 -0.000103988 0.000073486 -0.000176151 8 1 0.000360374 0.000454063 0.000088545 9 13 -0.001137940 0.004917503 -0.000031737 10 13 0.001153713 -0.004920459 0.000026960 11 6 0.000120756 -0.000381301 -0.009200872 12 17 0.000106845 0.002027382 0.000472195 13 17 -0.000121107 -0.002027930 -0.000471973 14 6 -0.000126498 0.000391074 0.009203958 15 1 0.002369546 0.001044973 0.002716768 16 1 -0.002085650 0.001308084 0.002031925 17 1 -0.000041939 -0.002573057 0.001986793 18 1 0.002086558 -0.001312604 -0.002026532 19 1 -0.002366851 -0.001048489 -0.002716569 20 1 0.000042849 0.002574152 -0.001992259 ------------------------------------------------------------------- Cartesian Forces: Max 0.009203958 RMS 0.002356691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003751970 RMS 0.001231854 Search for a local minimum. Step number 6 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -8.42D-03 DEPred=-9.47D-03 R= 8.89D-01 SS= 1.41D+00 RLast= 5.92D-01 DXNew= 1.4270D+00 1.7766D+00 Trust test= 8.89D-01 RLast= 5.92D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 1 0 Use linear search instead of GDIIS. DSYEVD returned Info= 109 IAlg= 4 N= 54 NDim= 54 NE2= 617023 trying DSYEV. Eigenvalues --- 0.00840 0.01400 0.01693 0.01694 0.01959 Eigenvalues --- 0.02870 0.03153 0.03269 0.03581 0.03771 Eigenvalues --- 0.04056 0.04235 0.04402 0.04537 0.04789 Eigenvalues --- 0.05333 0.05335 0.05377 0.05678 0.05679 Eigenvalues --- 0.06068 0.06894 0.09971 0.10639 0.10977 Eigenvalues --- 0.11186 0.11462 0.12308 0.14132 0.15995 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16373 Eigenvalues --- 0.16429 0.16693 0.16753 0.17986 0.19320 Eigenvalues --- 0.20456 0.33703 0.33703 0.33704 0.33708 Eigenvalues --- 0.33978 0.33983 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37245 0.39610 0.41098 RFO step: Lambda=-1.33283553D-03 EMin= 8.39503376D-03 Quartic linear search produced a step of 0.03773. Iteration 1 RMS(Cart)= 0.02288693 RMS(Int)= 0.00015843 Iteration 2 RMS(Cart)= 0.00019950 RMS(Int)= 0.00008707 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008707 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07493 0.00009 0.00000 0.00018 0.00018 2.07512 R2 2.07641 0.00008 0.00000 0.00013 0.00013 2.07654 R3 2.07856 0.00009 0.00013 0.00067 0.00080 2.07936 R4 3.70333 -0.00006 0.00034 0.00115 0.00149 3.70482 R5 2.07641 0.00008 0.00000 0.00013 0.00013 2.07654 R6 2.07495 0.00009 0.00000 0.00018 0.00018 2.07513 R7 2.07856 0.00009 0.00013 0.00067 0.00080 2.07936 R8 3.70335 -0.00006 0.00034 0.00114 0.00148 3.70482 R9 4.99047 0.00273 -0.01310 0.03854 0.02545 5.01592 R10 4.12201 -0.00012 -0.00699 -0.01808 -0.02494 4.09707 R11 4.23807 -0.00179 -0.00213 -0.01198 -0.01411 4.22396 R12 4.10945 -0.00013 -0.00717 -0.01452 -0.02165 4.08780 R13 4.10946 -0.00013 -0.00718 -0.01453 -0.02168 4.08778 R14 4.23805 -0.00179 -0.00213 -0.01197 -0.01410 4.22395 R15 4.12210 -0.00012 -0.00700 -0.01812 -0.02499 4.09710 R16 6.54623 -0.00239 -0.00777 -0.07041 -0.07839 6.46783 R17 2.07461 0.00348 -0.00134 0.00472 0.00338 2.07799 R18 2.07721 0.00308 -0.00130 0.00383 0.00252 2.07973 R19 2.06019 0.00311 -0.00110 0.00400 0.00290 2.06309 R20 2.07720 0.00308 -0.00130 0.00383 0.00252 2.07972 R21 2.07460 0.00348 -0.00134 0.00472 0.00338 2.07798 R22 2.06019 0.00311 -0.00110 0.00401 0.00291 2.06309 A1 1.87037 0.00002 0.00017 0.00000 0.00017 1.87054 A2 1.88152 -0.00033 -0.00026 -0.00261 -0.00286 1.87866 A3 1.96901 -0.00020 -0.00005 -0.00163 -0.00167 1.96734 A4 1.88271 -0.00039 -0.00029 -0.00265 -0.00295 1.87976 A5 1.96117 0.00005 0.00006 0.00029 0.00035 1.96152 A6 1.89570 0.00081 0.00033 0.00628 0.00662 1.90231 A7 1.87035 0.00002 0.00017 0.00001 0.00018 1.87053 A8 1.88273 -0.00039 -0.00029 -0.00264 -0.00294 1.87979 A9 1.96124 0.00005 0.00006 0.00028 0.00034 1.96158 A10 1.88151 -0.00033 -0.00026 -0.00261 -0.00286 1.87865 A11 1.96889 -0.00019 -0.00005 -0.00161 -0.00166 1.96723 A12 1.89575 0.00080 0.00033 0.00627 0.00660 1.90234 A13 2.06861 0.00375 0.00158 0.02715 0.02857 2.09719 A14 1.89486 0.00256 0.00098 0.02239 0.02329 1.91814 A15 2.21029 -0.00245 -0.00127 -0.02207 -0.02329 2.18701 A16 1.83464 0.00198 0.00032 0.01497 0.01536 1.85000 A17 2.00428 -0.00130 -0.00031 -0.00507 -0.00529 1.99899 A18 1.79743 -0.00090 -0.00074 -0.00456 -0.00521 1.79222 A19 1.85914 -0.00027 -0.00007 0.00504 0.00492 1.86407 A20 2.06924 0.00375 0.00158 0.02710 0.02853 2.09777 A21 1.83474 0.00197 0.00032 0.01495 0.01535 1.85008 A22 2.21059 -0.00245 -0.00128 -0.02214 -0.02336 2.18723 A23 1.89481 0.00255 0.00098 0.02241 0.02330 1.91811 A24 2.00336 -0.00129 -0.00030 -0.00497 -0.00517 1.99818 A25 1.85892 -0.00027 -0.00006 0.00506 0.00494 1.86386 A26 1.79729 -0.00090 -0.00074 -0.00453 -0.00517 1.79212 A27 1.42610 -0.00053 0.00073 -0.00348 -0.00283 1.42327 A28 2.47140 -0.00067 -0.00057 0.00492 0.00428 2.47568 A29 1.88225 0.00150 0.00052 0.00445 0.00487 1.88712 A30 2.48753 0.00176 -0.00006 0.01141 0.01127 2.49880 A31 1.43394 0.00018 0.00091 -0.00183 -0.00096 1.43298 A32 1.86181 -0.00103 0.00002 -0.00028 -0.00031 1.86151 A33 1.99052 0.00052 0.00023 0.00570 0.00588 1.99640 A34 1.99102 -0.00001 0.00017 0.00362 0.00377 1.99479 A35 1.95290 0.00044 0.00014 0.00543 0.00555 1.95845 A36 1.74592 -0.00001 -0.00051 -0.00809 -0.00850 1.73742 A37 1.88589 -0.00059 -0.00010 -0.00566 -0.00579 1.88010 A38 1.88351 -0.00048 -0.00002 -0.00309 -0.00315 1.88036 A39 1.43409 0.00018 0.00091 -0.00187 -0.00100 1.43309 A40 2.48764 0.00176 -0.00006 0.01139 0.01125 2.49889 A41 1.86164 -0.00102 0.00002 -0.00025 -0.00027 1.86137 A42 2.47162 -0.00067 -0.00058 0.00488 0.00423 2.47585 A43 1.42612 -0.00053 0.00073 -0.00348 -0.00282 1.42330 A44 1.88204 0.00150 0.00052 0.00449 0.00491 1.88695 A45 1.99094 -0.00002 0.00017 0.00359 0.00375 1.99469 A46 1.99036 0.00052 0.00023 0.00570 0.00588 1.99624 A47 1.95310 0.00044 0.00015 0.00545 0.00556 1.95867 A48 1.74598 -0.00001 -0.00051 -0.00812 -0.00852 1.73746 A49 1.88348 -0.00048 -0.00002 -0.00309 -0.00314 1.88034 A50 1.88588 -0.00059 -0.00009 -0.00565 -0.00577 1.88010 D1 2.07611 -0.00016 -0.00031 -0.00445 -0.00483 2.07129 D2 1.10702 -0.00043 -0.00117 0.00053 -0.00082 1.10619 D3 -1.06789 -0.00011 -0.00032 -0.00475 -0.00507 -1.07296 D4 3.06783 0.00061 0.00086 -0.00303 -0.00194 3.06589 D5 -2.09022 -0.00025 -0.00007 -0.00543 -0.00558 -2.09579 D6 -3.05932 -0.00051 -0.00094 -0.00046 -0.00157 -3.06089 D7 1.04896 -0.00020 -0.00008 -0.00574 -0.00581 1.04314 D8 -1.09851 0.00052 0.00110 -0.00402 -0.00268 -1.10119 D9 -0.00875 -0.00017 -0.00018 -0.00440 -0.00465 -0.01339 D10 -0.97784 -0.00044 -0.00104 0.00057 -0.00064 -0.97849 D11 3.13043 -0.00012 -0.00019 -0.00471 -0.00489 3.12554 D12 0.98297 0.00060 0.00099 -0.00299 -0.00176 0.98121 D13 2.09204 0.00025 0.00007 0.00536 0.00550 2.09754 D14 1.10033 -0.00052 -0.00110 0.00396 0.00263 1.10296 D15 -1.04714 0.00020 0.00008 0.00570 0.00578 -1.04136 D16 3.06115 0.00051 0.00093 0.00038 0.00149 3.06263 D17 -2.07435 0.00016 0.00031 0.00439 0.00477 -2.06958 D18 -3.06607 -0.00061 -0.00086 0.00299 0.00190 -3.06417 D19 1.06965 0.00011 0.00032 0.00473 0.00504 1.07470 D20 -1.10525 0.00043 0.00117 -0.00059 0.00076 -1.10449 D21 0.01046 0.00017 0.00018 0.00434 0.00459 0.01504 D22 -0.98126 -0.00060 -0.00099 0.00294 0.00171 -0.97954 D23 -3.12873 0.00012 0.00019 0.00468 0.00486 -3.12387 D24 0.97956 0.00044 0.00104 -0.00064 0.00057 0.98013 D25 3.14151 0.00000 0.00000 0.00002 0.00002 3.14153 D26 0.00205 -0.00004 0.00001 0.00032 0.00026 0.00232 D27 -0.00221 0.00004 -0.00001 -0.00031 -0.00026 -0.00247 D28 3.14151 0.00000 0.00000 -0.00001 -0.00001 3.14150 D29 -0.67192 0.00091 0.00098 0.01465 0.01561 -0.65631 D30 0.99865 0.00024 0.00110 -0.00284 -0.00181 0.99684 D31 -2.52870 0.00177 0.00091 0.02188 0.02283 -2.50587 D32 1.70779 -0.00108 -0.00049 -0.00109 -0.00163 1.70617 D33 -2.90482 -0.00174 -0.00037 -0.01858 -0.01905 -2.92387 D34 -0.14899 -0.00022 -0.00056 0.00615 0.00559 -0.14339 D35 1.68064 -0.00171 -0.00129 -0.01858 -0.01981 1.66082 D36 -2.92180 -0.00148 -0.00094 -0.03428 -0.03529 -2.95709 D37 -0.17703 -0.00131 -0.00151 -0.01486 -0.01627 -0.19330 D38 -0.70109 0.00015 0.00014 -0.00505 -0.00496 -0.70605 D39 0.97965 0.00038 0.00049 -0.02075 -0.02043 0.95922 D40 -2.55876 0.00055 -0.00008 -0.00133 -0.00142 -2.56018 D41 2.92265 0.00148 0.00094 0.03418 0.03518 2.95784 D42 -1.68009 0.00171 0.00129 0.01858 0.01981 -1.66028 D43 0.17755 0.00131 0.00151 0.01486 0.01627 0.19382 D44 -0.97852 -0.00039 -0.00050 0.02057 0.02024 -0.95828 D45 0.70193 -0.00016 -0.00015 0.00497 0.00487 0.70679 D46 2.55956 -0.00055 0.00008 0.00125 0.00133 2.56089 D47 -0.99946 -0.00024 -0.00110 0.00290 0.00187 -0.99759 D48 0.67124 -0.00091 -0.00098 -0.01463 -0.01559 0.65565 D49 2.52802 -0.00177 -0.00091 -0.02184 -0.02279 2.50523 D50 2.90378 0.00175 0.00037 0.01868 0.01915 2.92293 D51 -1.70871 0.00108 0.00049 0.00115 0.00170 -1.70701 D52 0.14808 0.00022 0.00056 -0.00606 -0.00551 0.14257 D53 1.15018 -0.00034 0.00038 0.00406 0.00436 1.15453 D54 3.14156 0.00000 0.00000 -0.00003 -0.00003 3.14152 D55 -0.99435 -0.00004 0.00016 0.00112 0.00123 -0.99312 D56 -3.14155 0.00000 0.00000 0.00001 0.00002 -3.14153 D57 -1.15017 0.00034 -0.00038 -0.00408 -0.00437 -1.15454 D58 0.99711 0.00030 -0.00022 -0.00293 -0.00311 0.99400 D59 -0.99709 -0.00030 0.00022 0.00295 0.00313 -0.99396 D60 0.99429 0.00004 -0.00017 -0.00114 -0.00126 0.99303 D61 3.14157 0.00000 0.00000 0.00001 0.00000 3.14157 Item Value Threshold Converged? Maximum Force 0.003752 0.000450 NO RMS Force 0.001232 0.000300 NO Maximum Displacement 0.082817 0.001800 NO RMS Displacement 0.022780 0.001200 NO Predicted change in Energy=-7.058524D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.301339 -1.710548 0.024630 2 1 0 -2.938308 -1.818381 0.912592 3 1 0 -2.946818 -1.839335 -0.855290 4 1 0 -1.576383 -2.538291 0.031810 5 6 0 2.300059 1.711073 -0.024763 6 1 0 2.946830 1.839571 0.854249 7 1 0 2.935613 1.819850 -0.913629 8 1 0 1.574661 2.538440 -0.030275 9 13 0 1.326959 0.009399 0.006435 10 13 0 -1.327251 -0.009440 -0.006445 11 6 0 -0.012145 -0.043875 1.710696 12 17 0 2.269248 -2.016816 0.058994 13 17 0 -2.267907 2.017536 -0.058827 14 6 0 0.011868 0.043120 -1.710742 15 1 0 0.831207 0.479421 2.184079 16 1 0 -0.848401 0.503286 2.171663 17 1 0 -0.029153 -1.064668 2.097463 18 1 0 0.848122 -0.504115 -2.171614 19 1 0 -0.831508 -0.480274 -2.183968 20 1 0 0.028858 1.063832 -2.097729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098104 0.000000 3 H 1.098857 1.768026 0.000000 4 H 1.100350 1.774510 1.775831 0.000000 5 C 5.734352 6.385622 6.389436 5.752138 0.000000 6 H 6.390219 6.929565 7.154855 6.348349 1.098857 7 H 6.385116 7.146660 6.927917 6.343922 1.098110 8 H 5.751547 6.343325 6.347388 5.975460 1.100349 9 Al 4.015358 4.728044 4.735563 3.862740 1.960508 10 Al 1.960506 2.590830 2.586900 2.541381 4.014708 11 C 3.295608 3.514011 4.291884 3.389338 3.382003 12 Cl 4.580966 5.280781 5.298562 3.880922 3.728957 13 Cl 3.729168 4.013396 3.996339 4.608902 4.578360 14 C 3.381982 4.364701 3.609607 3.496100 3.295513 15 H 4.389993 4.594107 5.374744 4.419880 2.924633 16 H 3.409082 3.367953 4.365051 3.789474 4.024404 17 H 3.142710 3.230354 4.222751 2.971936 4.199264 18 H 4.024684 5.057339 4.232859 3.856316 3.409420 19 H 2.924361 3.977163 2.843760 3.114474 4.389861 20 H 4.198978 5.115981 4.338973 4.481855 3.142365 6 7 8 9 10 6 H 0.000000 7 H 1.768023 0.000000 8 H 1.775851 1.774507 0.000000 9 Al 2.586948 2.590756 2.541407 0.000000 10 Al 4.735758 4.726658 3.861781 2.654308 0.000000 11 C 3.610596 4.364611 3.495322 2.168074 2.163161 12 Cl 3.995406 4.013732 4.608771 2.235222 4.119302 13 Cl 5.297061 5.276967 3.877819 4.118244 2.235219 14 C 4.291901 3.512896 3.390119 2.163168 2.168094 15 H 2.845051 3.977571 3.113783 2.282286 3.113892 16 H 4.233794 5.056790 3.855075 3.108750 2.288305 17 H 4.340123 5.116343 4.481281 2.713865 2.687935 18 H 4.365007 3.367634 3.790822 2.288422 3.108844 19 H 5.374781 4.592987 4.420483 3.113940 2.282335 20 H 4.222618 3.228448 2.972934 2.687824 2.713745 11 12 13 14 15 11 C 0.000000 12 Cl 3.438804 0.000000 13 Cl 3.531159 6.072532 0.000000 14 C 3.422628 3.531439 3.438679 0.000000 15 H 1.099624 3.579825 4.123219 4.003912 0.000000 16 H 1.100544 4.531447 3.046807 4.003109 1.679823 17 H 1.091741 3.216301 4.377395 3.966271 1.769727 18 H 4.003025 3.046879 4.531250 1.100541 4.465388 19 H 4.003774 4.123897 3.580296 1.099622 4.771318 20 H 3.966459 4.377350 3.215867 1.091742 4.395359 16 17 18 19 20 16 H 0.000000 17 H 1.770636 0.000000 18 H 4.770440 4.394184 0.000000 19 H 4.465332 4.394991 1.679845 0.000000 20 H 4.394485 4.704627 1.770625 1.769726 0.000000 Stoichiometry C4H12Al2Cl2 Framework group C1[X(C4H12Al2Cl2)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.322214 2.544076 0.052200 2 1 0 -1.831605 2.954735 -0.829681 3 1 0 -1.862740 2.906974 0.937426 4 1 0 -0.308535 2.971171 0.080745 5 6 0 1.320836 -2.543773 -0.052060 6 1 0 1.862634 -2.907013 -0.936367 7 1 0 1.828525 -2.954698 0.830684 8 1 0 0.306955 -2.970270 -0.082255 9 13 0 1.189462 -0.588171 -0.007867 10 13 0 -1.189702 0.588555 0.007908 11 6 0 0.039821 0.112875 -1.707103 12 17 0 2.922901 0.822552 0.027711 13 17 0 -2.922000 -0.823559 -0.027881 14 6 0 -0.039736 -0.111858 1.707212 15 1 0 0.578498 -0.707161 -2.203633 16 1 0 -0.942767 0.005158 -2.190957 17 1 0 0.477516 1.052880 -2.048736 18 1 0 0.942886 -0.004069 2.190975 19 1 0 -0.578388 0.708283 2.203589 20 1 0 -0.477415 -1.051790 2.049067 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3406120 0.6051097 0.5004567 Standard basis: LANL2DZ (5D, 7F) There are 92 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. 92 basis functions, 196 primitive gaussians, 92 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 240.8692622624 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1830 NPrTT= 8934 LenC2= 1820 LenP2D= 6842. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 92 RedAO= T NBF= 92 NBsUse= 92 1.00D-06 NBFU= 92 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.80D-02 ExpMax= 4.23D+03 ExpMxC= 1.46D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=10563591. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -193.690074325 A.U. after 11 cycles Convg = 0.9058D-09 -V/T = 2.1280 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1830 NPrTT= 8934 LenC2= 1820 LenP2D= 6842. LDataN: DoStor=T MaxTD1= 4 Len= 56 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001763593 0.001846437 0.000112121 2 1 0.000024883 0.000200038 0.000147175 3 1 -0.000179068 0.000247554 0.000014241 4 1 -0.000378867 -0.000224484 -0.000061674 5 6 0.001766227 -0.001845664 -0.000111572 6 1 0.000176786 -0.000247450 -0.000013754 7 1 -0.000023894 -0.000199353 -0.000145855 8 1 0.000378347 0.000224155 0.000059791 9 13 -0.001940419 0.005875638 -0.000088616 10 13 0.001949190 -0.005877796 0.000086008 11 6 -0.000037689 -0.000238107 -0.005203284 12 17 0.000871920 0.000041421 0.000372522 13 17 -0.000882524 -0.000041853 -0.000372864 14 6 0.000035027 0.000245058 0.005205473 15 1 0.001740850 0.000652041 0.002483740 16 1 -0.001553183 0.000974175 0.001890031 17 1 0.000049540 -0.001717582 0.001602431 18 1 0.001554813 -0.000977103 -0.001885589 19 1 -0.001739580 -0.000654043 -0.002483561 20 1 -0.000048766 0.001716918 -0.001606765 ------------------------------------------------------------------- Cartesian Forces: Max 0.005877796 RMS 0.001782778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002791454 RMS 0.000925626 Search for a local minimum. Step number 7 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 DE= -1.09D-03 DEPred=-7.06D-04 R= 1.54D+00 SS= 1.41D+00 RLast= 1.49D-01 DXNew= 2.4000D+00 4.4657D-01 Trust test= 1.54D+00 RLast= 1.49D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00856 0.01284 0.01663 0.01694 0.02119 Eigenvalues --- 0.02831 0.02838 0.03138 0.03563 0.03762 Eigenvalues --- 0.04039 0.04119 0.04458 0.04694 0.04753 Eigenvalues --- 0.04993 0.05337 0.05382 0.05605 0.05649 Eigenvalues --- 0.05668 0.06102 0.07182 0.10871 0.10872 Eigenvalues --- 0.11034 0.11314 0.12343 0.14287 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16044 0.16441 Eigenvalues --- 0.16517 0.16693 0.16964 0.17886 0.18435 Eigenvalues --- 0.19062 0.33703 0.33703 0.33704 0.33708 Eigenvalues --- 0.33983 0.33987 0.36686 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37654 0.39610 RFO step: Lambda=-1.23323355D-03 EMin= 8.55768652D-03 Quartic linear search produced a step of 1.35863. Iteration 1 RMS(Cart)= 0.04764083 RMS(Int)= 0.00094642 Iteration 2 RMS(Cart)= 0.00120504 RMS(Int)= 0.00056002 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00056002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07512 0.00008 0.00025 0.00028 0.00053 2.07565 R2 2.07654 0.00007 0.00018 0.00017 0.00035 2.07689 R3 2.07936 -0.00008 0.00109 -0.00032 0.00077 2.08013 R4 3.70482 -0.00065 0.00203 -0.00750 -0.00548 3.69934 R5 2.07654 0.00007 0.00018 0.00016 0.00034 2.07688 R6 2.07513 0.00008 0.00025 0.00028 0.00053 2.07565 R7 2.07936 -0.00008 0.00109 -0.00032 0.00077 2.08013 R8 3.70482 -0.00065 0.00201 -0.00750 -0.00549 3.69933 R9 5.01592 0.00138 0.03457 -0.03252 0.00311 5.01902 R10 4.09707 0.00041 -0.03389 0.00985 -0.02347 4.07359 R11 4.22396 0.00034 -0.01917 0.01758 -0.00159 4.22237 R12 4.08780 0.00029 -0.02942 0.00961 -0.02014 4.06766 R13 4.08778 0.00029 -0.02945 0.00965 -0.02013 4.06765 R14 4.22395 0.00034 -0.01915 0.01760 -0.00155 4.22240 R15 4.09710 0.00041 -0.03396 0.00986 -0.02354 4.07357 R16 6.46783 -0.00020 -0.10651 0.04987 -0.05775 6.41008 R17 2.07799 0.00271 0.00459 0.01127 0.01586 2.09385 R18 2.07973 0.00246 0.00343 0.01035 0.01377 2.09350 R19 2.06309 0.00217 0.00394 0.00787 0.01182 2.07491 R20 2.07972 0.00246 0.00343 0.01035 0.01378 2.09350 R21 2.07798 0.00271 0.00459 0.01127 0.01586 2.09385 R22 2.06309 0.00217 0.00395 0.00788 0.01183 2.07492 A1 1.87054 0.00021 0.00023 -0.00047 -0.00030 1.87024 A2 1.87866 -0.00012 -0.00389 0.00048 -0.00337 1.87529 A3 1.96734 -0.00043 -0.00227 -0.00644 -0.00873 1.95861 A4 1.87976 -0.00014 -0.00400 0.00120 -0.00282 1.87694 A5 1.96152 -0.00029 0.00048 -0.00484 -0.00440 1.95712 A6 1.90231 0.00076 0.00899 0.01039 0.01939 1.92170 A7 1.87053 0.00021 0.00025 -0.00047 -0.00028 1.87025 A8 1.87979 -0.00014 -0.00400 0.00120 -0.00281 1.87698 A9 1.96158 -0.00029 0.00046 -0.00486 -0.00444 1.95714 A10 1.87865 -0.00012 -0.00389 0.00047 -0.00337 1.87527 A11 1.96723 -0.00042 -0.00226 -0.00640 -0.00867 1.95857 A12 1.90234 0.00076 0.00896 0.01037 0.01934 1.92169 A13 2.09719 0.00279 0.03882 0.03553 0.07319 2.17038 A14 1.91814 0.00182 0.03164 0.02211 0.05269 1.97083 A15 2.18701 -0.00188 -0.03164 -0.03254 -0.06342 2.12359 A16 1.85000 0.00141 0.02087 0.01181 0.03227 1.88227 A17 1.99899 -0.00092 -0.00718 -0.00299 -0.00977 1.98922 A18 1.79222 -0.00068 -0.00707 -0.00947 -0.01605 1.77617 A19 1.86407 -0.00027 0.00669 0.00151 0.00817 1.87224 A20 2.09777 0.00279 0.03876 0.03547 0.07306 2.17083 A21 1.85008 0.00141 0.02085 0.01180 0.03224 1.88233 A22 2.18723 -0.00188 -0.03173 -0.03263 -0.06360 2.12363 A23 1.91811 0.00182 0.03166 0.02212 0.05272 1.97083 A24 1.99818 -0.00091 -0.00703 -0.00284 -0.00946 1.98872 A25 1.86386 -0.00026 0.00672 0.00156 0.00825 1.87211 A26 1.79212 -0.00068 -0.00702 -0.00941 -0.01594 1.77618 A27 1.42327 -0.00003 -0.00385 0.01237 0.00820 1.43146 A28 2.47568 -0.00048 0.00581 0.00003 0.00566 2.48134 A29 1.88712 0.00119 0.00662 0.00835 0.01456 1.90168 A30 2.49880 0.00141 0.01532 0.01016 0.02544 2.52424 A31 1.43298 0.00046 -0.00131 0.01476 0.01311 1.44609 A32 1.86151 -0.00068 -0.00042 0.00219 0.00150 1.86300 A33 1.99640 0.00061 0.00799 0.01028 0.01807 2.01447 A34 1.99479 0.00017 0.00512 0.00775 0.01286 2.00764 A35 1.95845 0.00038 0.00754 0.00471 0.01202 1.97047 A36 1.73742 -0.00022 -0.01154 -0.00482 -0.01618 1.72124 A37 1.88010 -0.00063 -0.00787 -0.01322 -0.02119 1.85892 A38 1.88036 -0.00047 -0.00428 -0.00752 -0.01198 1.86838 A39 1.43309 0.00046 -0.00136 0.01471 0.01301 1.44609 A40 2.49889 0.00141 0.01528 0.01012 0.02537 2.52427 A41 1.86137 -0.00068 -0.00037 0.00224 0.00159 1.86296 A42 2.47585 -0.00048 0.00575 -0.00003 0.00553 2.48137 A43 1.42330 -0.00003 -0.00383 0.01236 0.00820 1.43149 A44 1.88695 0.00120 0.00668 0.00842 0.01469 1.90164 A45 1.99469 0.00017 0.00509 0.00772 0.01280 2.00749 A46 1.99624 0.00061 0.00799 0.01030 0.01809 2.01433 A47 1.95867 0.00038 0.00756 0.00473 0.01206 1.97073 A48 1.73746 -0.00022 -0.01158 -0.00483 -0.01623 1.72123 A49 1.88034 -0.00047 -0.00427 -0.00753 -0.01197 1.86838 A50 1.88010 -0.00063 -0.00785 -0.01321 -0.02116 1.85894 D1 2.07129 -0.00005 -0.00656 -0.00275 -0.00995 2.06134 D2 1.10619 -0.00046 -0.00112 -0.01486 -0.01704 1.08915 D3 -1.07296 0.00001 -0.00688 -0.00222 -0.00917 -1.08213 D4 3.06589 0.00075 -0.00263 0.01720 0.01626 3.08215 D5 -2.09579 -0.00029 -0.00757 -0.01169 -0.01988 -2.11567 D6 -3.06089 -0.00071 -0.00213 -0.02380 -0.02697 -3.08786 D7 1.04314 -0.00024 -0.00790 -0.01116 -0.01910 1.02405 D8 -1.10119 0.00050 -0.00365 0.00826 0.00633 -1.09486 D9 -0.01339 -0.00014 -0.00631 -0.00629 -0.01322 -0.02661 D10 -0.97849 -0.00056 -0.00087 -0.01841 -0.02031 -0.99880 D11 3.12554 -0.00008 -0.00664 -0.00577 -0.01244 3.11311 D12 0.98121 0.00065 -0.00239 0.01365 0.01299 0.99420 D13 2.09754 0.00029 0.00747 0.01159 0.01968 2.11723 D14 1.10296 -0.00050 0.00357 -0.00836 -0.00651 1.09645 D15 -1.04136 0.00024 0.00785 0.01108 0.01896 -1.02241 D16 3.06263 0.00071 0.00202 0.02371 0.02677 3.08940 D17 -2.06958 0.00005 0.00648 0.00267 0.00980 -2.05978 D18 -3.06417 -0.00075 0.00258 -0.01727 -0.01639 -3.08056 D19 1.07470 -0.00001 0.00685 0.00216 0.00908 1.08377 D20 -1.10449 0.00046 0.00103 0.01479 0.01688 -1.08761 D21 0.01504 0.00014 0.00623 0.00623 0.01307 0.02811 D22 -0.97954 -0.00066 0.00233 -0.01372 -0.01312 -0.99266 D23 -3.12387 0.00008 0.00660 0.00571 0.01235 -3.11152 D24 0.98013 0.00056 0.00078 0.01834 0.02015 1.00029 D25 3.14153 0.00000 0.00003 0.00001 0.00004 3.14157 D26 0.00232 -0.00005 0.00036 -0.00041 -0.00060 0.00172 D27 -0.00247 0.00005 -0.00035 0.00042 0.00062 -0.00185 D28 3.14150 0.00000 -0.00002 0.00000 -0.00002 3.14148 D29 -0.65631 0.00066 0.02121 0.01641 0.03789 -0.61842 D30 0.99684 0.00029 -0.00246 0.02425 0.02175 1.01859 D31 -2.50587 0.00140 0.03102 0.02717 0.05858 -2.44728 D32 1.70617 -0.00097 -0.00221 -0.01664 -0.01905 1.68712 D33 -2.92387 -0.00134 -0.02588 -0.00880 -0.03519 -2.95906 D34 -0.14339 -0.00023 0.00760 -0.00588 0.00165 -0.14175 D35 1.66082 -0.00138 -0.02692 -0.03486 -0.06152 1.59931 D36 -2.95709 -0.00116 -0.04794 -0.02350 -0.07155 -3.02863 D37 -0.19330 -0.00106 -0.02211 -0.03086 -0.05249 -0.24579 D38 -0.70605 0.00016 -0.00674 -0.00325 -0.01014 -0.71620 D39 0.95922 0.00039 -0.02776 0.00811 -0.02017 0.93905 D40 -2.56018 0.00049 -0.00193 0.00076 -0.00112 -2.56129 D41 2.95784 0.00116 0.04780 0.02339 0.07129 3.02913 D42 -1.66028 0.00139 0.02691 0.03482 0.06147 -1.59881 D43 0.19382 0.00106 0.02210 0.03084 0.05247 0.24629 D44 -0.95828 -0.00040 0.02750 -0.00831 0.01972 -0.93856 D45 0.70679 -0.00017 0.00661 0.00313 0.00990 0.71669 D46 2.56089 -0.00049 0.00181 -0.00086 0.00090 2.56179 D47 -0.99759 -0.00029 0.00254 -0.02418 -0.02160 -1.01919 D48 0.65565 -0.00066 -0.02118 -0.01636 -0.03781 0.61784 D49 2.50523 -0.00140 -0.03097 -0.02712 -0.05849 2.44674 D50 2.92293 0.00134 0.02602 0.00893 0.03547 2.95840 D51 -1.70701 0.00098 0.00230 0.01675 0.01925 -1.68776 D52 0.14257 0.00023 -0.00748 0.00599 -0.00142 0.14114 D53 1.15453 -0.00026 0.00592 -0.00626 -0.00070 1.15383 D54 3.14152 0.00000 -0.00005 -0.00002 -0.00007 3.14146 D55 -0.99312 -0.00006 0.00167 -0.00596 -0.00452 -0.99764 D56 -3.14153 0.00000 0.00002 0.00000 0.00003 -3.14151 D57 -1.15454 0.00026 -0.00594 0.00624 0.00066 -1.15388 D58 0.99400 0.00020 -0.00423 0.00030 -0.00380 0.99020 D59 -0.99396 -0.00020 0.00425 -0.00029 0.00385 -0.99011 D60 0.99303 0.00006 -0.00171 0.00595 0.00448 0.99751 D61 3.14157 0.00000 0.00001 0.00002 0.00002 -3.14159 Item Value Threshold Converged? Maximum Force 0.002791 0.000450 NO RMS Force 0.000926 0.000300 NO Maximum Displacement 0.181734 0.001800 NO RMS Displacement 0.046989 0.001200 NO Predicted change in Energy=-1.236493D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.353661 -1.729691 0.030639 2 1 0 -2.988153 -1.804244 0.924121 3 1 0 -3.011568 -1.832551 -0.843701 4 1 0 -1.672306 -2.594208 0.036657 5 6 0 2.352568 1.730118 -0.030755 6 1 0 3.011607 1.832596 0.842772 7 1 0 2.985819 1.805593 -0.925044 8 1 0 1.670830 2.594340 -0.035244 9 13 0 1.326238 0.063654 0.011002 10 13 0 -1.326568 -0.063686 -0.011053 11 6 0 -0.014183 -0.054814 1.695068 12 17 0 2.330304 -1.930989 0.086605 13 17 0 -2.329656 1.931473 -0.086439 14 6 0 0.013861 0.054251 -1.695130 15 1 0 0.813873 0.485474 2.195185 16 1 0 -0.866054 0.467147 2.173781 17 1 0 -0.001507 -1.079364 2.089696 18 1 0 0.865746 -0.467828 -2.173690 19 1 0 -0.814173 -0.486189 -2.195114 20 1 0 0.001192 1.078703 -2.090024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098384 0.000000 3 H 1.099042 1.768203 0.000000 4 H 1.100759 1.772876 1.774479 0.000000 5 C 5.841459 6.475091 6.490567 5.907957 0.000000 6 H 6.491190 7.016433 7.249561 6.495033 1.099037 7 H 6.474690 7.220712 7.015082 6.479294 1.098388 8 H 5.907462 6.478738 6.494292 6.172743 1.100757 9 Al 4.093668 4.789237 4.810683 4.007012 1.957601 10 Al 1.957608 2.581657 2.580971 2.554477 4.093185 11 C 3.323957 3.535444 4.311614 3.456620 3.430154 12 Cl 4.688622 5.385488 5.423169 4.057491 3.663056 13 Cl 3.663114 3.925612 3.899530 4.574828 4.686883 14 C 3.430144 4.396199 3.665812 3.585608 3.323887 15 H 4.430066 4.616688 5.407594 4.508300 2.978512 16 H 3.410591 3.350249 4.358559 3.819586 4.100561 17 H 3.193003 3.286955 4.269962 3.049802 4.234521 18 H 4.100725 5.122009 4.320291 3.981060 3.410832 19 H 2.978304 4.024063 2.909907 3.187623 4.429979 20 H 4.234338 5.131534 4.370978 4.562197 3.192789 6 7 8 9 10 6 H 0.000000 7 H 1.768210 0.000000 8 H 1.774499 1.772868 0.000000 9 Al 2.580982 2.581617 2.554458 0.000000 10 Al 4.810890 4.788139 4.006256 2.655952 0.000000 11 C 3.666623 4.396148 3.584866 2.155653 2.152506 12 Cl 3.898787 3.926217 4.574752 2.234383 4.107198 13 Cl 5.422389 5.382693 4.055355 4.106556 2.234397 14 C 4.311605 3.534511 3.457285 2.152512 2.155638 15 H 2.910978 4.024413 3.186928 2.282786 3.122588 16 H 4.321144 5.121628 3.980015 3.105891 2.295072 17 H 4.371863 5.131837 4.561598 2.718522 2.683381 18 H 4.358407 3.349965 3.820730 2.295082 3.105893 19 H 5.407597 4.615765 4.508873 3.122600 2.282801 20 H 4.269923 3.285354 3.050732 2.683353 2.718478 11 12 13 14 15 11 C 0.000000 12 Cl 3.406436 0.000000 13 Cl 3.532778 6.055063 0.000000 14 C 3.392068 3.532941 3.406453 0.000000 15 H 1.108018 3.547531 4.144695 3.995063 0.000000 16 H 1.107833 4.508222 3.065122 3.989136 1.680163 17 H 1.097995 3.189825 4.384174 3.950978 1.767679 18 H 3.989003 3.065078 4.508199 1.107833 4.471973 19 H 3.994945 4.145048 3.547998 1.108016 4.782195 20 H 3.951205 4.384145 3.189737 1.098000 4.401749 16 17 18 19 20 16 H 0.000000 17 H 1.773755 0.000000 18 H 4.772191 4.393468 0.000000 19 H 4.472000 4.401350 1.680156 0.000000 20 H 4.393876 4.703969 1.773756 1.767697 0.000000 Stoichiometry C4H12Al2Cl2 Framework group C1[X(C4H12Al2Cl2)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.532710 -2.485623 0.069843 2 1 0 2.069385 -2.843359 -0.819232 3 1 0 2.126925 -2.778337 0.946838 4 1 0 0.577245 -3.029921 0.119811 5 6 0 -1.531710 2.485542 -0.069738 6 1 0 -2.127094 2.778372 -0.945895 7 1 0 -2.066868 2.843709 0.820081 8 1 0 -0.576041 3.029336 -0.121215 9 13 0 -1.205739 0.556171 -0.010804 10 13 0 1.205860 -0.556395 0.010875 11 6 0 -0.052002 -0.151956 -1.688388 12 17 0 -2.885419 -0.916393 0.041117 13 17 0 2.884821 0.917001 -0.041292 14 6 0 0.051916 0.151245 1.688503 15 1 0 -0.630247 0.630479 -2.218608 16 1 0 0.920466 -0.016002 -2.201336 17 1 0 -0.457861 -1.117344 -2.018388 18 1 0 -0.920614 0.015179 2.201306 19 1 0 0.630080 -0.631331 2.218599 20 1 0 0.457738 1.116559 2.018774 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3451202 0.6015514 0.4972525 Standard basis: LANL2DZ (5D, 7F) There are 92 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. 92 basis functions, 196 primitive gaussians, 92 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 240.1723010808 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1830 NPrTT= 8934 LenC2= 1820 LenP2D= 6826. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 92 RedAO= T NBF= 92 NBsUse= 92 1.00D-06 NBFU= 92 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.80D-02 ExpMax= 4.23D+03 ExpMxC= 1.46D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=10563591. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -193.691457503 A.U. after 15 cycles Convg = 0.4107D-09 -V/T = 2.1282 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1830 NPrTT= 8934 LenC2= 1820 LenP2D= 6826. LDataN: DoStor=T MaxTD1= 4 Len= 56 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000428914 -0.000540336 -0.000076849 2 1 -0.000033511 0.000557443 0.000070275 3 1 -0.000146884 0.000651915 0.000079273 4 1 -0.000486302 0.000042637 -0.000032995 5 6 -0.000427357 0.000538009 0.000075493 6 1 0.000146213 -0.000650697 -0.000078540 7 1 0.000035532 -0.000556375 -0.000068873 8 1 0.000485728 -0.000041587 0.000031850 9 13 0.000409958 0.003895025 -0.000056023 10 13 -0.000410551 -0.003892083 0.000059975 11 6 -0.000212749 0.000807305 0.004357319 12 17 0.000893737 -0.001386487 0.000030068 13 17 -0.000896334 0.001384165 -0.000031808 14 6 0.000213614 -0.000807638 -0.004358196 15 1 -0.001160522 -0.001151098 -0.000688741 16 1 0.001222777 -0.000686568 -0.000928981 17 1 0.000028842 0.001274464 -0.000935517 18 1 -0.001221712 0.000687094 0.000929218 19 1 0.001159714 0.001152201 0.000687083 20 1 -0.000029107 -0.001277390 0.000935969 ------------------------------------------------------------------- Cartesian Forces: Max 0.004358196 RMS 0.001261028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001739714 RMS 0.000552165 Search for a local minimum. Step number 8 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 DE= -1.38D-03 DEPred=-1.24D-03 R= 1.12D+00 SS= 1.41D+00 RLast= 2.91D-01 DXNew= 2.4000D+00 8.7203D-01 Trust test= 1.12D+00 RLast= 2.91D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00862 0.01248 0.01643 0.01694 0.02174 Eigenvalues --- 0.02624 0.02771 0.03101 0.03557 0.03778 Eigenvalues --- 0.03805 0.03962 0.04328 0.04618 0.04686 Eigenvalues --- 0.04729 0.05388 0.05460 0.05559 0.05567 Eigenvalues --- 0.05612 0.06151 0.07107 0.10712 0.10829 Eigenvalues --- 0.10922 0.11171 0.12268 0.14305 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16068 0.16447 Eigenvalues --- 0.16524 0.16693 0.16982 0.17675 0.18089 Eigenvalues --- 0.18286 0.33703 0.33703 0.33704 0.33708 Eigenvalues --- 0.33983 0.33988 0.37228 0.37230 0.37230 Eigenvalues --- 0.37230 0.37263 0.39610 0.41415 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-1.07097809D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.24836 -0.24836 Iteration 1 RMS(Cart)= 0.02163569 RMS(Int)= 0.00025031 Iteration 2 RMS(Cart)= 0.00019826 RMS(Int)= 0.00019745 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00019745 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.07565 0.00004 0.00013 0.00017 0.00030 2.07595 R2 2.07689 -0.00004 0.00009 -0.00009 -0.00001 2.07688 R3 2.08013 -0.00034 0.00019 -0.00102 -0.00083 2.07931 R4 3.69934 -0.00048 -0.00136 -0.00268 -0.00404 3.69531 R5 2.07688 -0.00003 0.00008 -0.00009 -0.00001 2.07687 R6 2.07565 0.00004 0.00013 0.00017 0.00030 2.07595 R7 2.08013 -0.00033 0.00019 -0.00102 -0.00082 2.07930 R8 3.69933 -0.00048 -0.00136 -0.00267 -0.00403 3.69530 R9 5.01902 0.00124 0.00077 0.02236 0.02363 5.04265 R10 4.07359 0.00073 -0.00583 0.01523 0.00958 4.08317 R11 4.22237 0.00164 -0.00039 0.00047 0.00007 4.22244 R12 4.06766 0.00048 -0.00500 0.01161 0.00645 4.07411 R13 4.06765 0.00047 -0.00500 0.01158 0.00643 4.07407 R14 4.22240 0.00164 -0.00039 0.00046 0.00008 4.22248 R15 4.07357 0.00073 -0.00585 0.01526 0.00959 4.08315 R16 6.41008 0.00057 -0.01434 0.01659 0.00183 6.41191 R17 2.09385 -0.00174 0.00394 -0.00579 -0.00185 2.09200 R18 2.09350 -0.00166 0.00342 -0.00566 -0.00224 2.09126 R19 2.07491 -0.00153 0.00294 -0.00483 -0.00190 2.07301 R20 2.09350 -0.00166 0.00342 -0.00566 -0.00224 2.09126 R21 2.09385 -0.00174 0.00394 -0.00579 -0.00185 2.09199 R22 2.07492 -0.00153 0.00294 -0.00484 -0.00191 2.07301 A1 1.87024 0.00046 -0.00007 -0.00051 -0.00069 1.86954 A2 1.87529 0.00010 -0.00084 0.00201 0.00121 1.87650 A3 1.95861 -0.00075 -0.00217 -0.00680 -0.00900 1.94961 A4 1.87694 0.00012 -0.00070 0.00253 0.00184 1.87878 A5 1.95712 -0.00072 -0.00109 -0.00607 -0.00722 1.94990 A6 1.92170 0.00085 0.00482 0.00927 0.01411 1.93581 A7 1.87025 0.00046 -0.00007 -0.00052 -0.00069 1.86956 A8 1.87698 0.00012 -0.00070 0.00252 0.00183 1.87881 A9 1.95714 -0.00072 -0.00110 -0.00608 -0.00723 1.94991 A10 1.87527 0.00010 -0.00084 0.00201 0.00121 1.87649 A11 1.95857 -0.00075 -0.00215 -0.00677 -0.00896 1.94960 A12 1.92169 0.00085 0.00480 0.00926 0.01409 1.93578 A13 2.17038 0.00106 0.01818 0.01199 0.02975 2.20012 A14 1.97083 0.00060 0.01309 0.00800 0.02067 1.99151 A15 2.12359 -0.00057 -0.01575 -0.00937 -0.02482 2.09877 A16 1.88227 0.00063 0.00801 0.00587 0.01361 1.89588 A17 1.98922 -0.00050 -0.00243 -0.00262 -0.00493 1.98429 A18 1.77617 -0.00020 -0.00399 -0.00123 -0.00508 1.77109 A19 1.87224 -0.00032 0.00203 -0.00116 0.00089 1.87313 A20 2.17083 0.00106 0.01815 0.01196 0.02968 2.20052 A21 1.88233 0.00063 0.00801 0.00587 0.01360 1.89593 A22 2.12363 -0.00057 -0.01580 -0.00940 -0.02489 2.09874 A23 1.97083 0.00060 0.01309 0.00800 0.02068 1.99151 A24 1.98872 -0.00049 -0.00235 -0.00256 -0.00480 1.98393 A25 1.87211 -0.00032 0.00205 -0.00113 0.00094 1.87305 A26 1.77618 -0.00020 -0.00396 -0.00123 -0.00505 1.77113 A27 1.43146 -0.00014 0.00204 -0.00163 0.00037 1.43184 A28 2.48134 -0.00040 0.00140 -0.00173 -0.00035 2.48099 A29 1.90168 0.00024 0.00362 -0.00002 0.00350 1.90519 A30 2.52424 0.00054 0.00632 0.00442 0.01077 2.53502 A31 1.44609 0.00001 0.00326 0.00003 0.00321 1.44930 A32 1.86300 -0.00060 0.00037 -0.00394 -0.00363 1.85937 A33 2.01447 0.00013 0.00449 0.00070 0.00515 2.01962 A34 2.00764 -0.00011 0.00319 -0.00011 0.00311 2.01075 A35 1.97047 -0.00022 0.00298 -0.00229 0.00063 1.97110 A36 1.72124 0.00006 -0.00402 0.00158 -0.00245 1.71879 A37 1.85892 0.00002 -0.00526 -0.00130 -0.00657 1.85235 A38 1.86838 0.00016 -0.00297 0.00191 -0.00110 1.86728 A39 1.44609 0.00001 0.00323 0.00002 0.00318 1.44927 A40 2.52427 0.00054 0.00630 0.00442 0.01075 2.53502 A41 1.86296 -0.00060 0.00040 -0.00392 -0.00360 1.85936 A42 2.48137 -0.00040 0.00137 -0.00174 -0.00039 2.48098 A43 1.43149 -0.00014 0.00204 -0.00162 0.00038 1.43187 A44 1.90164 0.00024 0.00365 -0.00001 0.00355 1.90519 A45 2.00749 -0.00012 0.00318 -0.00011 0.00309 2.01058 A46 2.01433 0.00013 0.00449 0.00071 0.00517 2.01950 A47 1.97073 -0.00021 0.00300 -0.00229 0.00064 1.97136 A48 1.72123 0.00007 -0.00403 0.00159 -0.00245 1.71878 A49 1.86838 0.00016 -0.00297 0.00191 -0.00110 1.86728 A50 1.85894 0.00002 -0.00526 -0.00130 -0.00657 1.85237 D1 2.06134 0.00017 -0.00247 0.00103 -0.00169 2.05964 D2 1.08915 -0.00009 -0.00423 -0.00121 -0.00581 1.08334 D3 -1.08213 0.00023 -0.00228 0.00236 0.00002 -1.08211 D4 3.08215 0.00043 0.00404 0.00451 0.00911 3.09126 D5 -2.11567 -0.00030 -0.00494 -0.00884 -0.01398 -2.12965 D6 -3.08786 -0.00055 -0.00670 -0.01108 -0.01810 -3.10595 D7 1.02405 -0.00024 -0.00474 -0.00751 -0.01227 1.01178 D8 -1.09486 -0.00003 0.00157 -0.00537 -0.00317 -1.09803 D9 -0.02661 -0.00004 -0.00328 -0.00335 -0.00684 -0.03346 D10 -0.99880 -0.00030 -0.00504 -0.00558 -0.01096 -1.00976 D11 3.11311 0.00002 -0.00309 -0.00201 -0.00513 3.10797 D12 0.99420 0.00022 0.00323 0.00013 0.00396 0.99816 D13 2.11723 0.00030 0.00489 0.00878 0.01387 2.13110 D14 1.09645 0.00003 -0.00162 0.00531 0.00307 1.09952 D15 -1.02241 0.00024 0.00471 0.00744 0.01216 -1.01025 D16 3.08940 0.00055 0.00665 0.01103 0.01799 3.10739 D17 -2.05978 -0.00017 0.00243 -0.00108 0.00160 -2.05818 D18 -3.08056 -0.00043 -0.00407 -0.00455 -0.00920 -3.08975 D19 1.08377 -0.00023 0.00225 -0.00243 -0.00011 1.08366 D20 -1.08761 0.00009 0.00419 0.00116 0.00572 -1.08188 D21 0.02811 0.00004 0.00325 0.00331 0.00677 0.03488 D22 -0.99266 -0.00022 -0.00326 -0.00017 -0.00403 -0.99669 D23 -3.11152 -0.00002 0.00307 0.00196 0.00506 -3.10646 D24 1.00029 0.00030 0.00500 0.00555 0.01089 1.01118 D25 3.14157 0.00000 0.00001 0.00000 0.00001 3.14158 D26 0.00172 -0.00006 -0.00015 -0.00123 -0.00158 0.00014 D27 -0.00185 0.00006 0.00015 0.00125 0.00160 -0.00025 D28 3.14148 0.00000 0.00000 0.00002 0.00001 3.14149 D29 -0.61842 0.00027 0.00941 0.00426 0.01380 -0.60462 D30 1.01859 0.00022 0.00540 0.00484 0.01030 1.02889 D31 -2.44728 0.00030 0.01455 0.00614 0.02083 -2.42645 D32 1.68712 -0.00021 -0.00473 -0.00330 -0.00807 1.67905 D33 -2.95906 -0.00026 -0.00874 -0.00271 -0.01157 -2.97063 D34 -0.14175 -0.00017 0.00041 -0.00141 -0.00104 -0.14279 D35 1.59931 -0.00031 -0.01528 -0.00779 -0.02299 1.57631 D36 -3.02863 -0.00018 -0.01777 -0.00504 -0.02279 -3.05142 D37 -0.24579 -0.00051 -0.01304 -0.00997 -0.02288 -0.26867 D38 -0.71620 0.00020 -0.00252 0.00076 -0.00179 -0.71798 D39 0.93905 0.00033 -0.00501 0.00351 -0.00158 0.93747 D40 -2.56129 -0.00001 -0.00028 -0.00142 -0.00167 -2.56297 D41 3.02913 0.00018 0.01771 0.00501 0.02270 3.05182 D42 -1.59881 0.00031 0.01527 0.00776 0.02295 -1.57586 D43 0.24629 0.00051 0.01303 0.00994 0.02285 0.26914 D44 -0.93856 -0.00033 0.00490 -0.00355 0.00143 -0.93713 D45 0.71669 -0.00020 0.00246 -0.00081 0.00168 0.71838 D46 2.56179 0.00000 0.00022 0.00138 0.00158 2.56337 D47 -1.01919 -0.00022 -0.00536 -0.00483 -0.01025 -1.02944 D48 0.61784 -0.00027 -0.00939 -0.00422 -0.01375 0.60409 D49 2.44674 -0.00031 -0.01453 -0.00612 -0.02078 2.42596 D50 2.95840 0.00026 0.00881 0.00275 0.01169 2.97009 D51 -1.68776 0.00021 0.00478 0.00336 0.00819 -1.67957 D52 0.14114 0.00018 -0.00035 0.00146 0.00115 0.14230 D53 1.15383 -0.00010 -0.00017 -0.00252 -0.00277 1.15106 D54 3.14146 0.00000 -0.00002 0.00001 -0.00001 3.14145 D55 -0.99764 -0.00005 -0.00112 -0.00313 -0.00431 -1.00195 D56 -3.14151 0.00000 0.00001 -0.00001 0.00000 -3.14151 D57 -1.15388 0.00010 0.00016 0.00252 0.00276 -1.15113 D58 0.99020 0.00005 -0.00094 -0.00062 -0.00154 0.98866 D59 -0.99011 -0.00005 0.00095 0.00061 0.00155 -0.98857 D60 0.99751 0.00005 0.00111 0.00314 0.00431 1.00182 D61 -3.14159 0.00000 0.00001 0.00000 0.00001 -3.14158 Item Value Threshold Converged? Maximum Force 0.001740 0.000450 NO RMS Force 0.000552 0.000300 NO Maximum Displacement 0.085368 0.001800 NO RMS Displacement 0.021582 0.001200 NO Predicted change in Energy=-2.068222D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.376178 -1.740875 0.033035 2 1 0 -3.009020 -1.796731 0.929243 3 1 0 -3.040817 -1.826083 -0.838102 4 1 0 -1.717363 -2.622153 0.037399 5 6 0 2.375170 1.741255 -0.033135 6 1 0 3.040855 1.826056 0.837238 7 1 0 3.006870 1.798017 -0.930095 8 1 0 1.716005 2.622275 -0.036047 9 13 0 1.331052 0.088505 0.012618 10 13 0 -1.331406 -0.088533 -0.012672 11 6 0 -0.016342 -0.057786 1.695426 12 17 0 2.361814 -1.892249 0.094944 13 17 0 -2.361464 1.892615 -0.094802 14 6 0 0.015996 0.057303 -1.695502 15 1 0 0.803595 0.486503 2.202363 16 1 0 -0.872606 0.452454 2.176189 17 1 0 0.008610 -1.081564 2.088676 18 1 0 0.872286 -0.453058 -2.176097 19 1 0 -0.803906 -0.487142 -2.202324 20 1 0 -0.008940 1.080977 -2.089024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098543 0.000000 3 H 1.099039 1.767875 0.000000 4 H 1.100321 1.773439 1.775319 0.000000 5 C 5.891088 6.514063 6.535043 5.982736 0.000000 6 H 6.535594 7.052236 7.289144 6.562541 1.099035 7 H 6.513722 7.250536 7.051034 6.541584 1.098546 8 H 5.982292 6.541044 6.561900 6.268766 1.100320 9 Al 4.134078 4.819807 4.847948 4.079352 1.955469 10 Al 1.955472 2.572845 2.573422 2.563337 4.133673 11 C 3.341430 3.545008 4.323550 3.495497 3.455981 12 Cl 4.740813 5.436086 5.483008 4.144364 3.635785 13 Cl 3.635768 3.883204 3.852626 4.562397 4.739454 14 C 3.455978 4.413326 3.691393 3.631385 3.341386 15 H 4.447263 4.622771 5.419592 4.550388 3.006943 16 H 3.415337 3.343347 4.356469 3.839433 4.134026 17 H 3.216762 3.310866 4.291776 3.091947 4.251000 18 H 4.134157 5.149090 4.357499 4.038665 3.415546 19 H 3.006778 4.047748 2.942385 3.226303 4.447208 20 H 4.250858 5.137277 4.382702 4.599299 3.216617 6 7 8 9 10 6 H 0.000000 7 H 1.767882 0.000000 8 H 1.775336 1.773431 0.000000 9 Al 2.573424 2.572840 2.563308 0.000000 10 Al 4.848161 4.818856 4.078694 2.668457 0.000000 11 C 3.692127 4.413295 3.630668 2.160720 2.155908 12 Cl 3.851998 3.883923 4.562363 2.234420 4.111550 13 Cl 5.482535 5.433753 4.142658 4.111086 2.234438 14 C 4.323544 3.544187 3.496127 2.155926 2.160712 15 H 2.943349 4.048059 3.225600 2.287268 3.129740 16 H 4.358297 5.148774 4.037700 3.109599 2.300930 17 H 4.383476 5.137560 4.598703 2.725423 2.682800 18 H 4.356287 3.343098 3.840488 2.300919 3.109589 19 H 5.419595 4.621962 4.550954 3.129757 2.287295 20 H 4.291783 3.309437 3.092855 2.682811 2.725418 11 12 13 14 15 11 C 0.000000 12 Cl 3.403295 0.000000 13 Cl 3.536747 6.055622 0.000000 14 C 3.393034 3.536851 3.403370 0.000000 15 H 1.107037 3.539452 4.155926 3.999734 0.000000 16 H 1.106647 4.504518 3.073786 3.991960 1.676751 17 H 1.096991 3.189004 4.385267 3.951845 1.761748 18 H 3.991815 3.073693 4.504565 1.106649 4.478661 19 H 3.999632 4.156146 3.539897 1.107036 4.788873 20 H 3.952074 4.385232 3.189050 1.096991 4.407903 16 17 18 19 20 16 H 0.000000 17 H 1.771274 0.000000 18 H 4.775666 4.396503 0.000000 19 H 4.478720 4.407516 1.676744 0.000000 20 H 4.396930 4.704260 1.771272 1.761761 0.000000 Stoichiometry C4H12Al2Cl2 Framework group C1[X(C4H12Al2Cl2)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.623770 -2.456629 0.076972 2 1 0 2.172730 -2.785478 -0.815943 3 1 0 2.241802 -2.712311 0.949066 4 1 0 0.700571 -3.052364 0.136214 5 6 0 -1.622944 2.456628 -0.076894 6 1 0 -2.242077 2.712342 -0.948193 7 1 0 -2.170499 2.785976 0.816704 8 1 0 -0.699547 3.051909 -0.137568 9 13 0 -1.217862 0.544643 -0.013004 10 13 0 1.217932 -0.544801 0.013068 11 6 0 -0.052242 -0.166881 -1.687452 12 17 0 -2.872941 -0.955317 0.045880 13 17 0 2.872482 0.955760 -0.046036 14 6 0 0.052147 0.166301 1.687570 15 1 0 -0.646639 0.595272 -2.227217 16 1 0 0.913969 -0.017542 -2.205914 17 1 0 -0.441354 -1.140820 -2.009046 18 1 0 -0.914134 0.016848 2.205871 19 1 0 0.646456 -0.595993 2.227230 20 1 0 0.441217 1.140166 2.009441 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3457595 0.5973453 0.4944883 Standard basis: LANL2DZ (5D, 7F) There are 92 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. 92 basis functions, 196 primitive gaussians, 92 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 239.6678032195 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1830 NPrTT= 8934 LenC2= 1820 LenP2D= 6814. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 92 RedAO= T NBF= 92 NBsUse= 92 1.00D-06 NBFU= 92 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.80D-02 ExpMax= 4.23D+03 ExpMxC= 1.46D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=10563591. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -193.691725284 A.U. after 11 cycles Convg = 0.7740D-09 -V/T = 2.1282 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1830 NPrTT= 8934 LenC2= 1820 LenP2D= 6814. LDataN: DoStor=T MaxTD1= 4 Len= 56 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000667627 -0.000978088 -0.000099138 2 1 -0.000053727 0.000388324 0.000040312 3 1 -0.000147621 0.000457325 0.000067348 4 1 -0.000411052 0.000118296 -0.000045585 5 6 -0.000666831 0.000975634 0.000098372 6 1 0.000147085 -0.000456108 -0.000066536 7 1 0.000055212 -0.000388154 -0.000039267 8 1 0.000411027 -0.000117725 0.000044411 9 13 -0.001448692 0.002691778 0.000032009 10 13 0.001446285 -0.002687770 -0.000030691 11 6 -0.000146225 0.000770814 0.003524387 12 17 0.000865159 -0.001802340 -0.000023029 13 17 -0.000865007 0.001800066 0.000021211 14 6 0.000147766 -0.000774487 -0.003523834 15 1 -0.000357708 -0.000559109 -0.000804082 16 1 0.000471063 -0.000200366 -0.000936669 17 1 -0.000037266 0.000362023 -0.001011852 18 1 -0.000471001 0.000201505 0.000936368 19 1 0.000357170 0.000560474 0.000803439 20 1 0.000036736 -0.000362093 0.001012826 ------------------------------------------------------------------- Cartesian Forces: Max 0.003524387 RMS 0.001028432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001995947 RMS 0.000378126 Search for a local minimum. Step number 9 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 DE= -2.68D-04 DEPred=-2.07D-04 R= 1.29D+00 SS= 1.41D+00 RLast= 1.16D-01 DXNew= 2.4000D+00 3.4795D-01 Trust test= 1.29D+00 RLast= 1.16D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00863 0.01128 0.01561 0.01694 0.02067 Eigenvalues --- 0.02320 0.02748 0.03091 0.03546 0.03808 Eigenvalues --- 0.03953 0.04009 0.04278 0.04576 0.04659 Eigenvalues --- 0.04799 0.05422 0.05457 0.05513 0.05513 Eigenvalues --- 0.05936 0.06171 0.07301 0.10640 0.10780 Eigenvalues --- 0.10897 0.11135 0.12206 0.14617 0.15985 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16183 Eigenvalues --- 0.16445 0.16693 0.16941 0.17646 0.17861 Eigenvalues --- 0.17995 0.33702 0.33703 0.33703 0.33708 Eigenvalues --- 0.33978 0.33983 0.37196 0.37229 0.37230 Eigenvalues --- 0.37230 0.37230 0.39207 0.39610 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-5.17780539D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.35712 -0.29758 -0.05953 Iteration 1 RMS(Cart)= 0.01293180 RMS(Int)= 0.00015484 Iteration 2 RMS(Cart)= 0.00013416 RMS(Int)= 0.00012265 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00012265 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.07595 0.00005 0.00014 0.00016 0.00030 2.07625 R2 2.07688 0.00000 0.00002 0.00001 0.00003 2.07692 R3 2.07931 -0.00034 -0.00025 -0.00111 -0.00136 2.07794 R4 3.69531 -0.00002 -0.00177 0.00040 -0.00136 3.69394 R5 2.07687 0.00000 0.00002 0.00002 0.00004 2.07691 R6 2.07595 0.00004 0.00014 0.00016 0.00030 2.07625 R7 2.07930 -0.00034 -0.00025 -0.00111 -0.00136 2.07794 R8 3.69530 -0.00002 -0.00177 0.00040 -0.00136 3.69394 R9 5.04265 -0.00020 0.00862 -0.01847 -0.00950 5.03316 R10 4.08317 0.00010 0.00202 -0.00187 0.00027 4.08343 R11 4.22244 0.00200 -0.00007 0.01147 0.01140 4.23384 R12 4.07411 0.00002 0.00111 -0.00203 -0.00103 4.07308 R13 4.07407 0.00002 0.00110 -0.00203 -0.00103 4.07304 R14 4.22248 0.00199 -0.00006 0.01146 0.01140 4.23387 R15 4.08315 0.00010 0.00202 -0.00188 0.00026 4.08341 R16 6.41191 0.00031 -0.00279 0.00956 0.00648 6.41839 R17 2.09200 -0.00091 0.00028 -0.00082 -0.00054 2.09145 R18 2.09126 -0.00086 0.00002 -0.00083 -0.00081 2.09045 R19 2.07301 -0.00070 0.00003 -0.00038 -0.00035 2.07266 R20 2.09126 -0.00086 0.00002 -0.00083 -0.00081 2.09045 R21 2.09199 -0.00091 0.00028 -0.00082 -0.00054 2.09145 R22 2.07301 -0.00070 0.00002 -0.00038 -0.00036 2.07266 A1 1.86954 0.00028 -0.00027 -0.00114 -0.00154 1.86800 A2 1.87650 0.00007 0.00023 0.00161 0.00189 1.87839 A3 1.94961 -0.00052 -0.00373 -0.00450 -0.00828 1.94133 A4 1.87878 0.00008 0.00049 0.00186 0.00237 1.88115 A5 1.94990 -0.00049 -0.00284 -0.00400 -0.00690 1.94300 A6 1.93581 0.00061 0.00619 0.00633 0.01256 1.94837 A7 1.86956 0.00027 -0.00026 -0.00115 -0.00154 1.86801 A8 1.87881 0.00008 0.00049 0.00185 0.00236 1.88117 A9 1.94991 -0.00049 -0.00285 -0.00400 -0.00691 1.94300 A10 1.87649 0.00007 0.00023 0.00161 0.00189 1.87837 A11 1.94960 -0.00052 -0.00372 -0.00449 -0.00825 1.94136 A12 1.93578 0.00061 0.00618 0.00633 0.01254 1.94832 A13 2.20012 0.00043 0.01498 0.00666 0.02140 2.22152 A14 1.99151 0.00015 0.01052 0.00259 0.01283 2.00434 A15 2.09877 -0.00007 -0.01264 -0.00463 -0.01707 2.08170 A16 1.89588 0.00026 0.00678 0.00207 0.00862 1.90450 A17 1.98429 -0.00036 -0.00234 -0.00203 -0.00433 1.97996 A18 1.77109 -0.00014 -0.00277 -0.00140 -0.00411 1.76698 A19 1.87313 -0.00031 0.00080 -0.00262 -0.00179 1.87134 A20 2.20052 0.00043 0.01495 0.00664 0.02134 2.22186 A21 1.89593 0.00026 0.00678 0.00207 0.00861 1.90454 A22 2.09874 -0.00007 -0.01267 -0.00464 -0.01712 2.08162 A23 1.99151 0.00015 0.01052 0.00259 0.01283 2.00434 A24 1.98393 -0.00036 -0.00228 -0.00200 -0.00422 1.97971 A25 1.87305 -0.00031 0.00083 -0.00259 -0.00174 1.87131 A26 1.77113 -0.00014 -0.00275 -0.00140 -0.00409 1.76704 A27 1.43184 -0.00011 0.00062 -0.00031 0.00034 1.43218 A28 2.48099 -0.00040 0.00021 -0.00392 -0.00371 2.47728 A29 1.90519 -0.00003 0.00212 -0.00047 0.00160 1.90678 A30 2.53502 0.00011 0.00536 0.00102 0.00640 2.54142 A31 1.44930 -0.00004 0.00193 0.00190 0.00378 1.45308 A32 1.85937 -0.00049 -0.00121 -0.00449 -0.00574 1.85363 A33 2.01962 -0.00005 0.00291 -0.00078 0.00215 2.02176 A34 2.01075 -0.00021 0.00187 -0.00129 0.00060 2.01135 A35 1.97110 -0.00036 0.00094 -0.00410 -0.00320 1.96790 A36 1.71879 0.00013 -0.00184 0.00369 0.00181 1.72060 A37 1.85235 0.00027 -0.00361 0.00084 -0.00277 1.84958 A38 1.86728 0.00035 -0.00111 0.00295 0.00184 1.86912 A39 1.44927 -0.00004 0.00191 0.00189 0.00376 1.45303 A40 2.53502 0.00011 0.00535 0.00102 0.00638 2.54140 A41 1.85936 -0.00049 -0.00119 -0.00448 -0.00572 1.85365 A42 2.48098 -0.00040 0.00019 -0.00393 -0.00374 2.47725 A43 1.43187 -0.00011 0.00062 -0.00032 0.00034 1.43221 A44 1.90519 -0.00003 0.00214 -0.00047 0.00162 1.90681 A45 2.01058 -0.00021 0.00186 -0.00129 0.00059 2.01117 A46 2.01950 -0.00005 0.00292 -0.00077 0.00216 2.02166 A47 1.97136 -0.00036 0.00095 -0.00411 -0.00320 1.96816 A48 1.71878 0.00013 -0.00184 0.00369 0.00181 1.72059 A49 1.86728 0.00035 -0.00111 0.00295 0.00184 1.86912 A50 1.85237 0.00027 -0.00361 0.00084 -0.00278 1.84959 D1 2.05964 0.00013 -0.00120 0.00008 -0.00129 2.05836 D2 1.08334 -0.00007 -0.00309 -0.00385 -0.00716 1.07618 D3 -1.08211 0.00018 -0.00054 0.00159 0.00099 -1.08112 D4 3.09126 0.00030 0.00422 0.00521 0.00976 3.10102 D5 -2.12965 -0.00021 -0.00618 -0.00724 -0.01352 -2.14317 D6 -3.10595 -0.00041 -0.00807 -0.01117 -0.01940 -3.12535 D7 1.01178 -0.00017 -0.00552 -0.00573 -0.01125 1.00053 D8 -1.09803 -0.00005 -0.00076 -0.00211 -0.00248 -1.10051 D9 -0.03346 -0.00003 -0.00323 -0.00325 -0.00661 -0.04007 D10 -1.00976 -0.00023 -0.00512 -0.00718 -0.01249 -1.02225 D11 3.10797 0.00002 -0.00257 -0.00174 -0.00434 3.10363 D12 0.99816 0.00014 0.00219 0.00188 0.00443 1.00259 D13 2.13110 0.00021 0.00613 0.00719 0.01342 2.14452 D14 1.09952 0.00005 0.00071 0.00205 0.00238 1.10190 D15 -1.01025 0.00017 0.00547 0.00565 0.01113 -0.99912 D16 3.10739 0.00041 0.00802 0.01112 0.01930 3.12669 D17 -2.05818 -0.00013 0.00116 -0.00012 0.00120 -2.05698 D18 -3.08975 -0.00030 -0.00426 -0.00526 -0.00984 -3.09959 D19 1.08366 -0.00018 0.00050 -0.00166 -0.00109 1.08257 D20 -1.08188 0.00007 0.00305 0.00380 0.00708 -1.07481 D21 0.03488 0.00003 0.00320 0.00322 0.00654 0.04142 D22 -0.99669 -0.00014 -0.00222 -0.00192 -0.00450 -1.00119 D23 -3.10646 -0.00002 0.00254 0.00168 0.00425 -3.10222 D24 1.01118 0.00023 0.00509 0.00714 0.01242 1.02359 D25 3.14158 0.00000 0.00001 0.00000 0.00000 3.14158 D26 0.00014 -0.00004 -0.00060 -0.00143 -0.00216 -0.00202 D27 -0.00025 0.00004 0.00061 0.00145 0.00218 0.00193 D28 3.14149 0.00000 0.00000 0.00002 0.00002 3.14152 D29 -0.60462 0.00015 0.00718 0.00161 0.00889 -0.59573 D30 1.02889 0.00025 0.00497 0.00745 0.01248 1.04137 D31 -2.42645 -0.00010 0.01093 0.00079 0.01181 -2.41464 D32 1.67905 0.00005 -0.00402 -0.00368 -0.00772 1.67133 D33 -2.97063 0.00015 -0.00623 0.00216 -0.00412 -2.97476 D34 -0.14279 -0.00020 -0.00027 -0.00450 -0.00480 -0.14759 D35 1.57631 0.00005 -0.01187 -0.00394 -0.01578 1.56053 D36 -3.05142 0.00022 -0.01240 0.00526 -0.00710 -3.05852 D37 -0.26867 -0.00033 -0.01130 -0.00773 -0.01896 -0.28764 D38 -0.71798 0.00017 -0.00124 0.00238 0.00113 -0.71686 D39 0.93747 0.00035 -0.00177 0.01157 0.00981 0.94728 D40 -2.56297 -0.00020 -0.00066 -0.00141 -0.00205 -2.56502 D41 3.05182 -0.00022 0.01235 -0.00529 0.00702 3.05884 D42 -1.57586 -0.00005 0.01186 0.00390 0.01573 -1.56012 D43 0.26914 0.00032 0.01128 0.00770 0.01892 0.28807 D44 -0.93713 -0.00035 0.00168 -0.01160 -0.00993 -0.94706 D45 0.71838 -0.00017 0.00119 -0.00241 -0.00121 0.71717 D46 2.56337 0.00020 0.00062 0.00139 0.00198 2.56535 D47 -1.02944 -0.00025 -0.00495 -0.00742 -0.01243 -1.04187 D48 0.60409 -0.00015 -0.00716 -0.00157 -0.00884 0.59526 D49 2.42596 0.00010 -0.01090 -0.00076 -0.01176 2.41420 D50 2.97009 -0.00015 0.00628 -0.00212 0.00423 2.97431 D51 -1.67957 -0.00005 0.00407 0.00373 0.00782 -1.67175 D52 0.14230 0.00020 0.00033 0.00454 0.00490 0.14720 D53 1.15106 0.00002 -0.00103 -0.00339 -0.00444 1.14663 D54 3.14145 0.00000 -0.00001 0.00001 0.00000 3.14145 D55 -1.00195 0.00002 -0.00181 -0.00293 -0.00476 -1.00671 D56 -3.14151 0.00000 0.00000 -0.00001 -0.00001 -3.14152 D57 -1.15113 -0.00002 0.00102 0.00339 0.00443 -1.14670 D58 0.98866 0.00000 -0.00078 0.00045 -0.00033 0.98833 D59 -0.98857 0.00000 0.00078 -0.00046 0.00032 -0.98825 D60 1.00182 -0.00002 0.00180 0.00294 0.00476 1.00657 D61 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 Item Value Threshold Converged? Maximum Force 0.001996 0.000450 NO RMS Force 0.000378 0.000300 NO Maximum Displacement 0.053464 0.001800 NO RMS Displacement 0.012887 0.001200 NO Predicted change in Energy=-1.026717D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.385458 -1.749021 0.034299 2 1 0 -3.016574 -1.789505 0.932744 3 1 0 -3.056201 -1.818303 -0.833588 4 1 0 -1.745546 -2.643238 0.036389 5 6 0 2.384525 1.749351 -0.034393 6 1 0 3.056239 1.818220 0.832773 7 1 0 3.014586 1.790710 -0.933540 8 1 0 1.744297 2.643345 -0.035109 9 13 0 1.327231 0.105936 0.014129 10 13 0 -1.327607 -0.105960 -0.014184 11 6 0 -0.018083 -0.058576 1.697099 12 17 0 2.378320 -1.870779 0.100374 13 17 0 -2.378197 1.871046 -0.100280 14 6 0 0.017710 0.058165 -1.697172 15 1 0 0.798931 0.486624 2.207139 16 1 0 -0.877811 0.445301 2.177403 17 1 0 0.013728 -1.083375 2.086652 18 1 0 0.877472 -0.445826 -2.177303 19 1 0 -0.799265 -0.487186 -2.207110 20 1 0 -0.014085 1.082862 -2.086990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098703 0.000000 3 H 1.099056 1.767011 0.000000 4 H 1.099599 1.774211 1.776287 0.000000 5 C 5.915747 6.529221 6.555026 6.029704 0.000000 6 H 6.555519 7.064328 7.304997 6.602725 1.099054 7 H 6.528926 7.257812 7.063244 6.577196 1.098704 8 H 6.029310 6.576686 6.602171 6.334989 1.099599 9 Al 4.150341 4.827545 4.861666 4.123155 1.954748 10 Al 1.954750 2.565854 2.567407 2.571966 4.150002 11 C 3.350667 3.545603 4.327953 3.524566 3.469753 12 Cl 4.765792 5.459334 5.514441 4.196076 3.622643 13 Cl 3.622575 3.856721 3.822136 4.560448 4.764732 14 C 3.469745 4.420093 3.703490 3.662224 3.350635 15 H 4.456419 4.622004 5.424090 4.580672 3.022094 16 H 3.417739 3.334342 4.351477 3.856939 4.151557 17 H 3.226660 3.318562 4.300278 3.119583 4.259560 18 H 4.151652 5.161536 4.377561 4.075447 3.417905 19 H 3.021946 4.058470 2.958411 3.252276 4.456379 20 H 4.259442 5.136559 4.386599 4.624989 3.226560 6 7 8 9 10 6 H 0.000000 7 H 1.767017 0.000000 8 H 1.776300 1.774204 0.000000 9 Al 2.567404 2.565873 2.571929 0.000000 10 Al 4.861883 4.826718 4.122586 2.663431 0.000000 11 C 3.704170 4.420090 3.661544 2.160861 2.155363 12 Cl 3.821609 3.857501 4.560446 2.240453 4.106288 13 Cl 5.514206 5.457369 4.194717 4.105959 2.240470 14 C 4.327940 3.544870 3.525154 2.155383 2.160848 15 H 2.959302 4.058771 3.251590 2.287644 3.131708 16 H 4.378320 5.161283 4.074562 3.107592 2.304183 17 H 4.387293 5.136835 4.624412 2.726738 2.677319 18 H 4.351263 3.334111 3.857896 2.304148 3.107566 19 H 5.424084 4.621282 4.581214 3.131722 2.287663 20 H 4.300309 3.317279 3.120454 2.677353 2.726750 11 12 13 14 15 11 C 0.000000 12 Cl 3.402404 0.000000 13 Cl 3.538948 6.055243 0.000000 14 C 3.396466 3.538993 3.402495 0.000000 15 H 1.106750 3.534158 4.163526 4.004687 0.000000 16 H 1.106217 4.503406 3.077620 3.995517 1.677515 17 H 1.096803 3.186942 4.385497 3.952272 1.759533 18 H 3.995368 3.077474 4.503477 1.106220 4.483186 19 H 4.004597 4.163635 3.534546 1.106749 4.794594 20 H 3.952496 4.385449 3.187048 1.096802 4.410900 16 17 18 19 20 16 H 0.000000 17 H 1.771984 0.000000 18 H 4.778973 4.397026 0.000000 19 H 4.483264 4.410532 1.677511 0.000000 20 H 4.397449 4.702409 1.771982 1.759542 0.000000 Stoichiometry C4H12Al2Cl2 Framework group C1[X(C4H12Al2Cl2)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.667111 -2.442186 0.080693 2 1 0 2.222462 -2.750736 -0.815707 3 1 0 2.301825 -2.672808 0.947801 4 1 0 0.766809 -3.070013 0.147083 5 6 0 -1.666435 2.442229 -0.080635 6 1 0 -2.302180 2.672834 -0.946988 7 1 0 -2.220480 2.751296 0.816395 8 1 0 -0.765949 3.069648 -0.148381 9 13 0 -1.216720 0.541053 -0.014868 10 13 0 1.216753 -0.541161 0.014915 11 6 0 -0.052103 -0.174681 -1.688400 12 17 0 -2.866584 -0.973395 0.048582 13 17 0 2.866239 0.973717 -0.048701 14 6 0 0.052004 0.174211 1.688494 15 1 0 -0.656248 0.576217 -2.232512 16 1 0 0.911748 -0.019497 -2.208617 17 1 0 -0.433752 -1.153919 -2.002111 18 1 0 -0.911921 0.018919 2.208547 19 1 0 0.656059 -0.576822 2.232516 20 1 0 0.433612 1.153377 2.002477 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3456438 0.5958218 0.4935491 Standard basis: LANL2DZ (5D, 7F) There are 92 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. 92 basis functions, 196 primitive gaussians, 92 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 239.4178813787 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1830 NPrTT= 8934 LenC2= 1820 LenP2D= 6804. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 92 RedAO= T NBF= 92 NBsUse= 92 1.00D-06 NBFU= 92 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.80D-02 ExpMax= 4.23D+03 ExpMxC= 1.46D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=10563591. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -193.691851926 A.U. after 11 cycles Convg = 0.5895D-09 -V/T = 2.1282 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1830 NPrTT= 8934 LenC2= 1820 LenP2D= 6804. LDataN: DoStor=T MaxTD1= 4 Len= 56 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000496917 -0.000674967 -0.000060502 2 1 -0.000035603 0.000149241 0.000047553 3 1 -0.000114914 0.000215374 0.000016758 4 1 -0.000193474 0.000075260 -0.000059590 5 6 -0.000496071 0.000673334 0.000060845 6 1 0.000114269 -0.000214359 -0.000016202 7 1 0.000036544 -0.000149905 -0.000046883 8 1 0.000193807 -0.000075126 0.000058411 9 13 -0.000263955 0.001207604 0.000119310 10 13 0.000260413 -0.001203583 -0.000118444 11 6 -0.000056165 0.000541991 0.003120309 12 17 0.000251563 -0.000920511 -0.000076082 13 17 -0.000250331 0.000918746 0.000074587 14 6 0.000058410 -0.000546206 -0.003120078 15 1 -0.000231306 -0.000347687 -0.000861571 16 1 0.000363958 -0.000080254 -0.000954820 17 1 -0.000101815 0.000202208 -0.000925876 18 1 -0.000364743 0.000081466 0.000953535 19 1 0.000231198 0.000348704 0.000861008 20 1 0.000101297 -0.000201330 0.000927732 ------------------------------------------------------------------- Cartesian Forces: Max 0.003120309 RMS 0.000734817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000926917 RMS 0.000248786 Search for a local minimum. Step number 10 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -1.27D-04 DEPred=-1.03D-04 R= 1.23D+00 SS= 1.41D+00 RLast= 8.95D-02 DXNew= 2.4000D+00 2.6836D-01 Trust test= 1.23D+00 RLast= 8.95D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00857 0.01169 0.01434 0.01694 0.01998 Eigenvalues --- 0.02383 0.02739 0.03088 0.03540 0.03816 Eigenvalues --- 0.03958 0.03975 0.04260 0.04518 0.04640 Eigenvalues --- 0.04784 0.05361 0.05461 0.05463 0.05524 Eigenvalues --- 0.05914 0.06184 0.07218 0.10634 0.10845 Eigenvalues --- 0.10927 0.11282 0.12146 0.13272 0.14971 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16090 Eigenvalues --- 0.16437 0.16693 0.16962 0.17566 0.17784 Eigenvalues --- 0.17837 0.33688 0.33703 0.33703 0.33705 Eigenvalues --- 0.33847 0.33983 0.35941 0.37229 0.37230 Eigenvalues --- 0.37230 0.37230 0.37630 0.39610 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-2.35784019D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.82873 -0.78209 -0.23822 0.19159 Iteration 1 RMS(Cart)= 0.00519297 RMS(Int)= 0.00017630 Iteration 2 RMS(Cart)= 0.00002953 RMS(Int)= 0.00017426 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017426 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.07625 0.00006 0.00016 0.00024 0.00040 2.07665 R2 2.07692 0.00004 -0.00004 0.00028 0.00024 2.07716 R3 2.07794 -0.00017 -0.00132 -0.00009 -0.00141 2.07653 R4 3.69394 0.00011 -0.00027 0.00092 0.00065 3.69459 R5 2.07691 0.00004 -0.00004 0.00028 0.00025 2.07716 R6 2.07625 0.00006 0.00016 0.00024 0.00040 2.07665 R7 2.07794 -0.00017 -0.00131 -0.00009 -0.00141 2.07653 R8 3.69394 0.00011 -0.00026 0.00091 0.00065 3.69459 R9 5.03316 0.00004 -0.00736 0.00205 -0.00572 5.02744 R10 4.08343 0.00005 0.00516 -0.00014 0.00487 4.08830 R11 4.23384 0.00093 0.00975 -0.00095 0.00880 4.24264 R12 4.07308 0.00006 0.00331 0.00209 0.00555 4.07863 R13 4.07304 0.00006 0.00330 0.00210 0.00555 4.07860 R14 4.23387 0.00092 0.00975 -0.00096 0.00879 4.24267 R15 4.08341 0.00005 0.00517 -0.00014 0.00488 4.08829 R16 6.41839 0.00011 0.01652 0.00087 0.01771 6.43610 R17 2.09145 -0.00074 -0.00358 0.00043 -0.00314 2.08831 R18 2.09045 -0.00074 -0.00342 0.00017 -0.00324 2.08720 R19 2.07266 -0.00052 -0.00265 0.00068 -0.00196 2.07069 R20 2.09045 -0.00074 -0.00342 0.00017 -0.00325 2.08721 R21 2.09145 -0.00074 -0.00357 0.00043 -0.00314 2.08831 R22 2.07266 -0.00052 -0.00265 0.00069 -0.00196 2.07069 A1 1.86800 0.00010 -0.00125 -0.00030 -0.00161 1.86639 A2 1.87839 0.00003 0.00227 -0.00016 0.00211 1.88050 A3 1.94133 -0.00021 -0.00561 0.00010 -0.00554 1.93578 A4 1.88115 0.00004 0.00259 -0.00028 0.00233 1.88348 A5 1.94300 -0.00022 -0.00521 -0.00005 -0.00528 1.93772 A6 1.94837 0.00027 0.00735 0.00064 0.00801 1.95637 A7 1.86801 0.00010 -0.00126 -0.00029 -0.00161 1.86640 A8 1.88117 0.00004 0.00258 -0.00028 0.00232 1.88349 A9 1.94300 -0.00022 -0.00521 -0.00005 -0.00528 1.93772 A10 1.87837 0.00003 0.00227 -0.00016 0.00211 1.88049 A11 1.94136 -0.00021 -0.00559 0.00009 -0.00554 1.93582 A12 1.94832 0.00027 0.00735 0.00065 0.00801 1.95633 A13 2.22152 0.00015 0.00510 0.00193 0.00743 2.22895 A14 2.00434 0.00000 0.00150 0.00058 0.00247 2.00680 A15 2.08170 0.00016 -0.00316 -0.00008 -0.00351 2.07819 A16 1.90450 0.00015 0.00160 0.00159 0.00340 1.90790 A17 1.97996 -0.00031 -0.00194 -0.00185 -0.00393 1.97604 A18 1.76698 -0.00009 -0.00056 -0.00033 -0.00103 1.76595 A19 1.87134 -0.00028 -0.00301 -0.00179 -0.00482 1.86652 A20 2.22186 0.00015 0.00507 0.00190 0.00738 2.22924 A21 1.90454 0.00015 0.00159 0.00159 0.00339 1.90793 A22 2.08162 0.00016 -0.00316 -0.00007 -0.00351 2.07811 A23 2.00434 0.00000 0.00150 0.00058 0.00246 2.00680 A24 1.97971 -0.00031 -0.00191 -0.00184 -0.00388 1.97582 A25 1.87131 -0.00028 -0.00298 -0.00178 -0.00479 1.86652 A26 1.76704 -0.00009 -0.00057 -0.00034 -0.00105 1.76600 A27 1.43218 -0.00018 -0.00127 -0.00261 -0.00379 1.42839 A28 2.47728 -0.00035 -0.00418 -0.00285 -0.00701 2.47027 A29 1.90678 -0.00010 -0.00130 0.00004 -0.00121 1.90557 A30 2.54142 -0.00002 0.00093 0.00059 0.00140 2.54281 A31 1.45308 -0.00015 0.00077 -0.00081 0.00003 1.45311 A32 1.85363 -0.00041 -0.00522 -0.00356 -0.00874 1.84489 A33 2.02176 -0.00014 -0.00144 -0.00136 -0.00275 2.01901 A34 2.01135 -0.00025 -0.00182 -0.00193 -0.00379 2.00756 A35 1.96790 -0.00034 -0.00492 -0.00229 -0.00716 1.96074 A36 1.72060 0.00017 0.00449 0.00247 0.00696 1.72756 A37 1.84958 0.00033 0.00146 0.00180 0.00322 1.85280 A38 1.86912 0.00036 0.00377 0.00232 0.00611 1.87523 A39 1.45303 -0.00014 0.00077 -0.00081 0.00003 1.45306 A40 2.54140 -0.00002 0.00093 0.00059 0.00140 2.54281 A41 1.85365 -0.00042 -0.00521 -0.00356 -0.00874 1.84491 A42 2.47725 -0.00035 -0.00417 -0.00284 -0.00701 2.47024 A43 1.43221 -0.00018 -0.00127 -0.00261 -0.00379 1.42842 A44 1.90681 -0.00010 -0.00130 0.00003 -0.00122 1.90559 A45 2.01117 -0.00025 -0.00181 -0.00192 -0.00377 2.00740 A46 2.02166 -0.00014 -0.00143 -0.00135 -0.00274 2.01892 A47 1.96816 -0.00034 -0.00493 -0.00231 -0.00719 1.96097 A48 1.72059 0.00017 0.00450 0.00247 0.00697 1.72756 A49 1.86912 0.00036 0.00377 0.00232 0.00611 1.87522 A50 1.84959 0.00033 0.00145 0.00180 0.00321 1.85281 D1 2.05836 0.00006 0.00076 -0.00216 -0.00121 2.05715 D2 1.07618 -0.00003 -0.00294 -0.00247 -0.00513 1.07104 D3 -1.08112 0.00009 0.00257 -0.00137 0.00122 -1.07990 D4 3.10102 0.00008 0.00539 -0.00136 0.00350 3.10452 D5 -2.14317 -0.00010 -0.00805 -0.00251 -0.01034 -2.15351 D6 -3.12535 -0.00019 -0.01175 -0.00281 -0.01426 -3.13961 D7 1.00053 -0.00007 -0.00623 -0.00171 -0.00790 0.99263 D8 -1.10051 -0.00007 -0.00341 -0.00171 -0.00563 -1.10614 D9 -0.04007 -0.00002 -0.00327 -0.00246 -0.00553 -0.04560 D10 -1.02225 -0.00011 -0.00697 -0.00277 -0.00945 -1.03170 D11 3.10363 0.00001 -0.00145 -0.00167 -0.00310 3.10054 D12 1.00259 0.00000 0.00137 -0.00166 -0.00082 1.00177 D13 2.14452 0.00010 0.00800 0.00247 0.01025 2.15477 D14 1.10190 0.00007 0.00336 0.00166 0.00553 1.10743 D15 -0.99912 0.00007 0.00616 0.00167 0.00778 -0.99134 D16 3.12669 0.00019 0.01170 0.00278 0.01418 3.14087 D17 -2.05698 -0.00006 -0.00081 0.00213 0.00113 -2.05585 D18 -3.09959 -0.00008 -0.00544 0.00132 -0.00359 -3.10319 D19 1.08257 -0.00009 -0.00265 0.00132 -0.00134 1.08122 D20 -1.07481 0.00003 0.00290 0.00243 0.00505 -1.06975 D21 0.04142 0.00002 0.00323 0.00243 0.00546 0.04688 D22 -1.00119 0.00000 -0.00141 0.00162 0.00074 -1.00046 D23 -3.10222 -0.00001 0.00139 0.00162 0.00298 -3.09923 D24 1.02359 0.00011 0.00694 0.00273 0.00938 1.03298 D25 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D26 -0.00202 -0.00003 -0.00175 -0.00076 -0.00232 -0.00434 D27 0.00193 0.00003 0.00177 0.00076 0.00235 0.00428 D28 3.14152 0.00000 0.00002 0.00001 0.00003 3.14155 D29 -0.59573 0.00006 0.00075 -0.00059 0.00002 -0.59570 D30 1.04137 0.00013 0.00666 0.00026 0.00687 1.04824 D31 -2.41464 -0.00024 -0.00047 -0.00165 -0.00224 -2.41688 D32 1.67133 0.00019 -0.00312 -0.00057 -0.00366 1.66767 D33 -2.97476 0.00026 0.00279 0.00029 0.00319 -2.97157 D34 -0.14759 -0.00010 -0.00434 -0.00162 -0.00592 -0.15351 D35 1.56053 0.00023 -0.00237 0.00168 -0.00079 1.55974 D36 -3.05852 0.00033 0.00676 0.00489 0.01164 -3.04688 D37 -0.28764 -0.00013 -0.00673 -0.00067 -0.00751 -0.29514 D38 -0.71686 0.00012 0.00279 0.00194 0.00475 -0.71211 D39 0.94728 0.00022 0.01192 0.00515 0.01718 0.96446 D40 -2.56502 -0.00024 -0.00157 -0.00040 -0.00197 -2.56699 D41 3.05884 -0.00033 -0.00679 -0.00491 -0.01169 3.04715 D42 -1.56012 -0.00023 0.00233 -0.00170 0.00073 -1.55940 D43 0.28807 0.00012 0.00669 0.00064 0.00744 0.29551 D44 -0.94706 -0.00022 -0.01194 -0.00517 -0.01721 -0.96426 D45 0.71717 -0.00012 -0.00282 -0.00196 -0.00479 0.71237 D46 2.56535 0.00024 0.00154 0.00038 0.00192 2.56728 D47 -1.04187 -0.00013 -0.00664 -0.00023 -0.00682 -1.04869 D48 0.59526 -0.00006 -0.00072 0.00062 0.00004 0.59529 D49 2.41420 0.00024 0.00049 0.00168 0.00229 2.41649 D50 2.97431 -0.00026 -0.00275 -0.00026 -0.00312 2.97120 D51 -1.67175 -0.00019 0.00317 0.00059 0.00374 -1.66801 D52 0.14720 0.00010 0.00439 0.00165 0.00599 0.15319 D53 1.14663 0.00006 -0.00367 -0.00087 -0.00445 1.14218 D54 3.14145 0.00000 0.00001 0.00001 0.00002 3.14147 D55 -1.00671 0.00005 -0.00328 -0.00055 -0.00375 -1.01046 D56 -3.14152 0.00000 -0.00001 -0.00001 -0.00002 -3.14154 D57 -1.14670 -0.00006 0.00367 0.00087 0.00445 -1.14225 D58 0.98833 0.00000 0.00038 0.00031 0.00068 0.98900 D59 -0.98825 0.00000 -0.00040 -0.00032 -0.00070 -0.98895 D60 1.00657 -0.00005 0.00329 0.00055 0.00377 1.01034 D61 -3.14158 0.00000 0.00000 0.00000 -0.00001 -3.14159 Item Value Threshold Converged? Maximum Force 0.000927 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.021543 0.001800 NO RMS Displacement 0.005189 0.001200 NO Predicted change in Energy=-3.933311D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.386468 -1.754740 0.033711 2 1 0 -3.015688 -1.788413 0.934024 3 1 0 -3.061960 -1.813563 -0.831425 4 1 0 -1.755865 -2.654638 0.031993 5 6 0 2.385582 1.755023 -0.033800 6 1 0 3.061985 1.813447 0.830649 7 1 0 3.013817 1.789510 -0.934771 8 1 0 1.754707 2.654728 -0.030793 9 13 0 1.325080 0.113279 0.015129 10 13 0 -1.325485 -0.113302 -0.015176 11 6 0 -0.019039 -0.056255 1.701860 12 17 0 2.381690 -1.865844 0.099788 13 17 0 -2.381685 1.866058 -0.099752 14 6 0 0.018644 0.055893 -1.701923 15 1 0 0.800135 0.485977 2.207977 16 1 0 -0.879113 0.448657 2.176473 17 1 0 0.011944 -1.082314 2.085189 18 1 0 0.878753 -0.449111 -2.176380 19 1 0 -0.800494 -0.486469 -2.207956 20 1 0 -0.012330 1.081864 -2.085485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098916 0.000000 3 H 1.099186 1.766234 0.000000 4 H 1.098853 1.775151 1.777295 0.000000 5 C 5.924141 6.531948 6.561000 6.049878 0.000000 6 H 6.561456 7.065564 7.308925 6.619163 1.099184 7 H 6.531672 7.255953 7.064551 6.590520 1.098917 8 H 6.049537 6.590071 6.618679 6.365330 1.098854 9 Al 4.155168 4.827325 4.865746 4.141723 1.955091 10 Al 1.955094 2.561984 2.563688 2.577953 4.154877 11 C 3.357424 3.545398 4.331862 3.543532 3.474974 12 Cl 4.769910 5.462018 5.522971 4.212619 3.623333 13 Cl 3.623260 3.850429 3.812837 4.565709 4.769015 14 C 3.474965 4.422313 3.707122 3.674551 3.357391 15 H 4.461243 4.621289 5.426014 4.596903 3.024845 16 H 3.423231 3.333634 4.350852 3.872717 4.153328 17 H 3.226933 3.315164 4.300029 3.132566 4.263186 18 H 4.153412 5.160912 4.381763 4.084418 3.423359 19 H 3.024714 4.058840 2.961460 3.260531 4.461202 20 H 4.263079 5.135766 4.388213 4.635200 3.226846 6 7 8 9 10 6 H 0.000000 7 H 1.766239 0.000000 8 H 1.777304 1.775144 0.000000 9 Al 2.563686 2.562010 2.577916 0.000000 10 Al 4.865971 4.826582 4.141234 2.660405 0.000000 11 C 3.707762 4.422317 3.673920 2.163437 2.158302 12 Cl 3.812367 3.851170 4.565712 2.245110 4.102167 13 Cl 5.522857 5.460271 4.211471 4.101894 2.245122 14 C 4.331840 3.544716 3.544084 2.158317 2.163430 15 H 2.962292 4.059120 3.259874 2.285401 3.133657 16 H 4.382482 5.160681 4.083599 3.105214 2.306159 17 H 4.388856 5.136027 4.634661 2.727438 2.671934 18 H 4.350620 3.333394 3.873584 2.306122 3.105195 19 H 5.426000 4.620611 4.597413 3.133666 2.285423 20 H 4.300054 3.313981 3.133382 2.671966 2.727450 11 12 13 14 15 11 C 0.000000 12 Cl 3.406574 0.000000 13 Cl 3.538811 6.054473 0.000000 14 C 3.405838 3.538817 3.406644 0.000000 15 H 1.105086 3.532258 4.165839 4.010364 0.000000 16 H 1.104501 4.505816 3.073751 4.000274 1.679958 17 H 1.095764 3.189269 4.381360 3.954463 1.759505 18 H 4.000138 3.073580 4.505867 1.104502 4.483655 19 H 4.010289 4.165891 3.532573 1.105085 4.796679 20 H 3.954661 4.381293 3.189348 1.095763 4.410102 16 17 18 19 20 16 H 0.000000 17 H 1.773749 0.000000 18 H 4.779478 4.394687 0.000000 19 H 4.483733 4.409783 1.679959 0.000000 20 H 4.395060 4.698807 1.773746 1.759509 0.000000 Stoichiometry C4H12Al2Cl2 Framework group C1[X(C4H12Al2Cl2)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.675591 -2.441492 0.078980 2 1 0 2.232492 -2.740009 -0.820111 3 1 0 2.319057 -2.662502 0.942297 4 1 0 0.784753 -3.081025 0.148868 5 6 0 -1.675012 2.441537 -0.078940 6 1 0 -2.319448 2.662517 -0.941538 7 1 0 -2.230696 2.740539 0.820743 8 1 0 -0.784017 3.080713 -0.150101 9 13 0 -1.214403 0.542528 -0.015791 10 13 0 1.214427 -0.542616 0.015813 11 6 0 -0.049975 -0.171477 -1.693517 12 17 0 -2.864371 -0.978681 0.047847 13 17 0 2.864082 0.978946 -0.047922 14 6 0 0.049879 0.171075 1.693580 15 1 0 -0.659928 0.575851 -2.232659 16 1 0 0.914085 -0.010777 -2.207992 17 1 0 -0.427307 -1.152887 -2.001985 18 1 0 -0.914249 0.010290 2.207906 19 1 0 0.659753 -0.576369 2.232648 20 1 0 0.427180 1.152421 2.002286 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3422222 0.5956539 0.4933515 Standard basis: LANL2DZ (5D, 7F) There are 92 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. 92 basis functions, 196 primitive gaussians, 92 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 239.2674494103 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1830 NPrTT= 8934 LenC2= 1820 LenP2D= 6804. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 92 RedAO= T NBF= 92 NBsUse= 92 1.00D-06 NBFU= 92 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.80D-02 ExpMax= 4.23D+03 ExpMxC= 1.46D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=10563591. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -193.691918957 A.U. after 11 cycles Convg = 0.5332D-09 -V/T = 2.1282 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1830 NPrTT= 8934 LenC2= 1820 LenP2D= 6804. LDataN: DoStor=T MaxTD1= 4 Len= 56 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021803 0.000150650 0.000024213 2 1 0.000038732 -0.000104702 0.000020449 3 1 -0.000036270 -0.000033631 0.000006482 4 1 0.000060404 -0.000022090 -0.000070427 5 6 0.000022941 -0.000151001 -0.000023037 6 1 0.000035394 0.000034194 -0.000006144 7 1 -0.000038094 0.000103642 -0.000020027 8 1 -0.000060120 0.000022069 0.000069221 9 13 0.000045299 0.000424917 0.000100485 10 13 -0.000047576 -0.000422683 -0.000100979 11 6 0.000014950 -0.000011206 0.000575814 12 17 -0.000167392 -0.000058077 -0.000033279 13 17 0.000168322 0.000057059 0.000032629 14 6 -0.000013784 0.000009173 -0.000575425 15 1 0.000180874 0.000056668 -0.000144456 16 1 -0.000060952 0.000240820 -0.000295241 17 1 -0.000107549 -0.000189503 -0.000231639 18 1 0.000060057 -0.000240317 0.000293895 19 1 -0.000180695 -0.000056543 0.000144176 20 1 0.000107263 0.000190561 0.000233290 ------------------------------------------------------------------- Cartesian Forces: Max 0.000575814 RMS 0.000174247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000249941 RMS 0.000091940 Search for a local minimum. Step number 11 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 DE= -6.70D-05 DEPred=-3.93D-05 R= 1.70D+00 SS= 1.41D+00 RLast= 6.54D-02 DXNew= 2.4000D+00 1.9630D-01 Trust test= 1.70D+00 RLast= 6.54D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00850 0.01100 0.01251 0.01694 0.02059 Eigenvalues --- 0.02282 0.02748 0.03095 0.03521 0.03819 Eigenvalues --- 0.03988 0.04108 0.04268 0.04474 0.04636 Eigenvalues --- 0.04895 0.05243 0.05429 0.05430 0.05571 Eigenvalues --- 0.05763 0.06187 0.07230 0.08839 0.10667 Eigenvalues --- 0.10981 0.11206 0.12116 0.13090 0.14952 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16099 Eigenvalues --- 0.16427 0.16693 0.16976 0.17509 0.17727 Eigenvalues --- 0.18179 0.33694 0.33703 0.33703 0.33704 Eigenvalues --- 0.33981 0.33983 0.36830 0.37230 0.37230 Eigenvalues --- 0.37230 0.37236 0.38837 0.39610 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-3.68892535D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.77287 -1.27310 0.38322 0.21913 -0.10212 Iteration 1 RMS(Cart)= 0.00324264 RMS(Int)= 0.00007182 Iteration 2 RMS(Cart)= 0.00000780 RMS(Int)= 0.00007143 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007143 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.07665 0.00000 0.00018 -0.00014 0.00004 2.07669 R2 2.07716 0.00002 0.00021 -0.00011 0.00010 2.07726 R3 2.07653 0.00005 -0.00023 0.00027 0.00004 2.07657 R4 3.69459 -0.00001 0.00110 -0.00130 -0.00020 3.69439 R5 2.07716 0.00002 0.00021 -0.00011 0.00010 2.07726 R6 2.07665 0.00000 0.00018 -0.00014 0.00004 2.07669 R7 2.07653 0.00005 -0.00023 0.00027 0.00004 2.07657 R8 3.69459 -0.00001 0.00109 -0.00130 -0.00020 3.69439 R9 5.02744 -0.00002 -0.00212 -0.00099 -0.00296 5.02448 R10 4.08830 -0.00005 0.00011 0.00017 0.00035 4.08865 R11 4.24264 -0.00003 0.00093 -0.00009 0.00084 4.24349 R12 4.07863 -0.00003 0.00199 -0.00046 0.00147 4.08010 R13 4.07860 -0.00003 0.00200 -0.00047 0.00147 4.08007 R14 4.24267 -0.00003 0.00092 -0.00009 0.00084 4.24350 R15 4.08829 -0.00005 0.00012 0.00017 0.00035 4.08864 R16 6.43610 -0.00009 0.00433 0.00040 0.00462 6.44072 R17 2.08831 0.00010 -0.00032 -0.00002 -0.00034 2.08797 R18 2.08720 0.00003 -0.00043 -0.00019 -0.00062 2.08658 R19 2.07069 0.00009 0.00009 -0.00023 -0.00014 2.07055 R20 2.08721 0.00003 -0.00043 -0.00019 -0.00062 2.08659 R21 2.08831 0.00010 -0.00032 -0.00002 -0.00034 2.08797 R22 2.07069 0.00009 0.00009 -0.00023 -0.00014 2.07055 A1 1.86639 -0.00005 -0.00042 0.00025 -0.00010 1.86629 A2 1.88050 -0.00002 0.00020 -0.00017 0.00002 1.88052 A3 1.93578 0.00011 0.00002 0.00067 0.00072 1.93650 A4 1.88348 -0.00001 0.00011 -0.00017 -0.00008 1.88340 A5 1.93772 0.00006 -0.00024 0.00021 0.00000 1.93772 A6 1.95637 -0.00010 0.00023 -0.00077 -0.00056 1.95582 A7 1.86640 -0.00005 -0.00042 0.00025 -0.00010 1.86630 A8 1.88349 -0.00001 0.00011 -0.00017 -0.00008 1.88341 A9 1.93772 0.00006 -0.00023 0.00021 0.00001 1.93773 A10 1.88049 -0.00002 0.00020 -0.00017 0.00002 1.88051 A11 1.93582 0.00011 0.00001 0.00067 0.00071 1.93653 A12 1.95633 -0.00010 0.00024 -0.00077 -0.00055 1.95578 A13 2.22895 0.00010 -0.00097 0.00064 -0.00049 2.22847 A14 2.00680 0.00002 -0.00155 0.00016 -0.00153 2.00527 A15 2.07819 0.00015 0.00226 0.00029 0.00266 2.08085 A16 1.90790 0.00009 0.00002 0.00036 0.00033 1.90823 A17 1.97604 -0.00025 -0.00129 -0.00093 -0.00217 1.97386 A18 1.76595 -0.00011 0.00021 -0.00036 -0.00008 1.76587 A19 1.86652 -0.00018 -0.00210 -0.00080 -0.00290 1.86362 A20 2.22924 0.00010 -0.00098 0.00063 -0.00051 2.22873 A21 1.90793 0.00009 0.00002 0.00036 0.00033 1.90826 A22 2.07811 0.00015 0.00227 0.00029 0.00267 2.08078 A23 2.00680 0.00002 -0.00155 0.00016 -0.00154 2.00526 A24 1.97582 -0.00025 -0.00129 -0.00092 -0.00216 1.97366 A25 1.86652 -0.00018 -0.00210 -0.00080 -0.00290 1.86362 A26 1.76600 -0.00011 0.00020 -0.00036 -0.00010 1.76590 A27 1.42839 -0.00008 -0.00230 -0.00050 -0.00285 1.42554 A28 2.47027 -0.00024 -0.00295 -0.00224 -0.00521 2.46506 A29 1.90557 0.00004 -0.00066 0.00148 0.00078 1.90635 A30 2.54281 0.00005 -0.00078 0.00121 0.00044 2.54325 A31 1.45311 -0.00007 -0.00091 0.00073 -0.00021 1.45290 A32 1.84489 -0.00022 -0.00330 -0.00148 -0.00481 1.84008 A33 2.01901 -0.00004 -0.00196 0.00003 -0.00196 2.01704 A34 2.00756 -0.00015 -0.00228 -0.00047 -0.00274 2.00482 A35 1.96074 -0.00012 -0.00278 -0.00005 -0.00286 1.95788 A36 1.72756 0.00006 0.00311 -0.00035 0.00276 1.73033 A37 1.85280 0.00013 0.00248 -0.00005 0.00243 1.85522 A38 1.87523 0.00016 0.00270 0.00095 0.00363 1.87886 A39 1.45306 -0.00007 -0.00090 0.00073 -0.00019 1.45286 A40 2.54281 0.00005 -0.00078 0.00121 0.00044 2.54325 A41 1.84491 -0.00022 -0.00331 -0.00148 -0.00482 1.84009 A42 2.47024 -0.00024 -0.00294 -0.00224 -0.00519 2.46505 A43 1.42842 -0.00008 -0.00230 -0.00050 -0.00285 1.42556 A44 1.90559 0.00004 -0.00067 0.00147 0.00077 1.90636 A45 2.00740 -0.00015 -0.00226 -0.00046 -0.00272 2.00469 A46 2.01892 -0.00004 -0.00195 0.00003 -0.00195 2.01697 A47 1.96097 -0.00012 -0.00280 -0.00006 -0.00290 1.95807 A48 1.72756 0.00006 0.00311 -0.00035 0.00276 1.73033 A49 1.87522 0.00016 0.00270 0.00096 0.00363 1.87886 A50 1.85281 0.00013 0.00248 -0.00005 0.00242 1.85523 D1 2.05715 -0.00005 -0.00111 -0.00217 -0.00335 2.05380 D2 1.07104 -0.00009 -0.00145 -0.00265 -0.00420 1.06684 D3 -1.07990 -0.00004 -0.00049 -0.00209 -0.00257 -1.08247 D4 3.10452 -0.00003 -0.00158 -0.00197 -0.00333 3.10119 D5 -2.15351 0.00000 -0.00162 -0.00129 -0.00301 -2.15652 D6 -3.13961 -0.00004 -0.00195 -0.00177 -0.00386 3.13971 D7 0.99263 0.00001 -0.00100 -0.00121 -0.00223 0.99040 D8 -1.10614 0.00002 -0.00209 -0.00109 -0.00299 -1.10913 D9 -0.04560 -0.00003 -0.00152 -0.00189 -0.00349 -0.04909 D10 -1.03170 -0.00007 -0.00185 -0.00237 -0.00434 -1.03605 D11 3.10054 -0.00002 -0.00089 -0.00182 -0.00271 3.09783 D12 1.00177 -0.00001 -0.00199 -0.00170 -0.00347 0.99830 D13 2.15477 0.00000 0.00160 0.00125 0.00295 2.15772 D14 1.10743 -0.00003 0.00206 0.00106 0.00293 1.11036 D15 -0.99134 -0.00001 0.00096 0.00118 0.00216 -0.98918 D16 3.14087 0.00004 0.00193 0.00173 0.00380 -3.13851 D17 -2.05585 0.00005 0.00108 0.00213 0.00328 -2.05257 D18 -3.10319 0.00003 0.00155 0.00194 0.00326 -3.09993 D19 1.08122 0.00004 0.00045 0.00206 0.00249 1.08372 D20 -1.06975 0.00009 0.00142 0.00261 0.00414 -1.06562 D21 0.04688 0.00003 0.00149 0.00185 0.00343 0.05030 D22 -1.00046 0.00001 0.00195 0.00166 0.00340 -0.99706 D23 -3.09923 0.00002 0.00085 0.00178 0.00264 -3.09660 D24 1.03298 0.00007 0.00182 0.00233 0.00428 1.03725 D25 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D26 -0.00434 -0.00001 -0.00059 -0.00007 -0.00073 -0.00507 D27 0.00428 0.00001 0.00060 0.00007 0.00074 0.00502 D28 3.14155 0.00000 0.00001 0.00000 0.00001 3.14156 D29 -0.59570 -0.00001 -0.00217 -0.00152 -0.00365 -0.59936 D30 1.04824 -0.00001 0.00008 -0.00259 -0.00250 1.04574 D31 -2.41688 -0.00012 -0.00409 -0.00122 -0.00526 -2.42214 D32 1.66767 0.00011 0.00003 -0.00132 -0.00132 1.66635 D33 -2.97157 0.00011 0.00228 -0.00239 -0.00016 -2.97173 D34 -0.15351 -0.00001 -0.00188 -0.00102 -0.00292 -0.15643 D35 1.55974 0.00018 0.00369 0.00246 0.00621 1.56595 D36 -3.04688 0.00018 0.00791 0.00295 0.01085 -3.03603 D37 -0.29514 0.00002 0.00100 0.00122 0.00228 -0.29286 D38 -0.71211 0.00005 0.00228 0.00241 0.00469 -0.70742 D39 0.96446 0.00006 0.00649 0.00290 0.00933 0.97379 D40 -2.56699 -0.00011 -0.00041 0.00117 0.00076 -2.56623 D41 3.04715 -0.00018 -0.00792 -0.00296 -0.01087 3.03628 D42 -1.55940 -0.00018 -0.00372 -0.00248 -0.00625 -1.56564 D43 0.29551 -0.00002 -0.00103 -0.00124 -0.00233 0.29318 D44 -0.96426 -0.00006 -0.00649 -0.00291 -0.00933 -0.97360 D45 0.71237 -0.00005 -0.00228 -0.00243 -0.00471 0.70766 D46 2.56728 0.00011 0.00040 -0.00119 -0.00079 2.56649 D47 -1.04869 0.00001 -0.00006 0.00261 0.00254 -1.04614 D48 0.59529 0.00001 0.00220 0.00154 0.00370 0.59899 D49 2.41649 0.00013 0.00411 0.00124 0.00530 2.42179 D50 2.97120 -0.00011 -0.00227 0.00241 0.00019 2.97139 D51 -1.66801 -0.00011 -0.00002 0.00133 0.00135 -1.66666 D52 0.15319 0.00001 0.00190 0.00103 0.00295 0.15614 D53 1.14218 0.00006 -0.00097 0.00079 -0.00022 1.14196 D54 3.14147 0.00000 0.00001 0.00001 0.00002 3.14148 D55 -1.01046 0.00006 -0.00048 -0.00009 -0.00061 -1.01107 D56 -3.14154 0.00000 -0.00001 0.00000 -0.00001 -3.14155 D57 -1.14225 -0.00006 0.00097 -0.00079 0.00022 -1.14203 D58 0.98900 0.00000 0.00048 -0.00088 -0.00040 0.98861 D59 -0.98895 0.00000 -0.00049 0.00088 0.00038 -0.98857 D60 1.01034 -0.00006 0.00048 0.00009 0.00062 1.01096 D61 -3.14159 0.00000 0.00000 0.00000 -0.00001 3.14159 Item Value Threshold Converged? Maximum Force 0.000250 0.000450 YES RMS Force 0.000092 0.000300 YES Maximum Displacement 0.013591 0.001800 NO RMS Displacement 0.003243 0.001200 NO Predicted change in Energy=-5.877349D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.384546 -1.755486 0.032816 2 1 0 -3.011692 -1.792061 0.934486 3 1 0 -3.062048 -1.813104 -0.830895 4 1 0 -1.752925 -2.654682 0.027451 5 6 0 2.383689 1.755738 -0.032902 6 1 0 3.062061 1.812971 0.830150 7 1 0 3.009893 1.793067 -0.935197 8 1 0 1.751830 2.654759 -0.026315 9 13 0 1.324271 0.113403 0.015439 10 13 0 -1.324695 -0.113426 -0.015484 11 6 0 -0.019137 -0.054443 1.703140 12 17 0 2.377078 -1.868325 0.098377 13 17 0 -2.377110 1.868522 -0.098361 14 6 0 0.018723 0.054112 -1.703202 15 1 0 0.803578 0.484530 2.206592 16 1 0 -0.877422 0.455849 2.174463 17 1 0 0.007229 -1.081264 2.084554 18 1 0 0.877038 -0.456256 -2.174390 19 1 0 -0.803961 -0.484975 -2.206578 20 1 0 -0.007641 1.080858 -2.084815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098935 0.000000 3 H 1.099239 1.766225 0.000000 4 H 1.098875 1.775196 1.777305 0.000000 5 C 5.921914 6.529383 6.559685 6.047067 0.000000 6 H 6.560118 7.063824 7.308365 6.617276 1.099237 7 H 6.529107 7.253160 7.062848 6.587382 1.098936 8 H 6.046765 6.586994 6.616841 6.362104 1.098876 9 Al 4.153115 4.824522 4.864926 4.139031 1.954985 10 Al 1.954987 2.562463 2.563629 2.577442 4.152853 11 C 3.358375 3.544789 4.332843 3.546153 3.473351 12 Cl 4.763412 5.453782 5.518215 4.204797 3.626445 13 Cl 3.626388 3.856077 3.815771 4.567801 4.762584 14 C 3.473342 4.421444 3.706557 3.670349 3.358347 15 H 4.461737 4.621407 5.426648 4.597718 3.021267 16 H 3.427546 3.338525 4.353495 3.879636 4.146929 17 H 3.222544 3.307835 4.296032 3.131367 4.263773 18 H 4.147009 5.154775 4.377490 4.074051 3.427665 19 H 3.021147 4.055716 2.958950 3.255617 4.461700 20 H 4.263670 5.137525 4.390528 4.632704 3.222463 6 7 8 9 10 6 H 0.000000 7 H 1.766229 0.000000 8 H 1.777313 1.775190 0.000000 9 Al 2.563630 2.562479 2.577410 0.000000 10 Al 4.865155 4.823820 4.138596 2.658840 0.000000 11 C 3.707173 4.421441 3.669757 2.163621 2.159081 12 Cl 3.815315 3.856750 4.567798 2.245557 4.098264 13 Cl 5.518134 5.452136 4.203750 4.098002 2.245565 14 C 4.332823 3.544135 3.546686 2.159096 2.163616 15 H 2.959746 4.055975 3.254989 2.282544 3.134441 16 H 4.378183 5.154547 4.073279 3.102597 2.306512 17 H 4.391141 5.137768 4.632199 2.728198 2.668500 18 H 4.353272 3.338282 3.880452 2.306487 3.102586 19 H 5.426637 4.620754 4.598212 3.134452 2.282566 20 H 4.296053 3.306716 3.132144 2.668525 2.728201 11 12 13 14 15 11 C 0.000000 12 Cl 3.406946 0.000000 13 Cl 3.535992 6.050210 0.000000 14 C 3.408282 3.535999 3.406995 0.000000 15 H 1.104905 3.529362 4.164735 4.010953 0.000000 16 H 1.104173 4.505962 3.067644 4.000095 1.681552 17 H 1.095688 3.190697 4.376234 3.954277 1.760902 18 H 3.999979 3.067496 4.505993 1.104173 4.481460 19 H 4.010886 4.164791 3.529635 1.104904 4.795851 20 H 3.954447 4.376173 3.190737 1.095688 4.407931 16 17 18 19 20 16 H 0.000000 17 H 1.775784 0.000000 18 H 4.777300 4.391561 0.000000 19 H 4.481525 4.407653 1.681552 0.000000 20 H 4.391880 4.696662 1.775782 1.760905 0.000000 Stoichiometry C4H12Al2Cl2 Framework group C1[X(C4H12Al2Cl2)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.669415 -2.444438 0.076420 2 1 0 2.223222 -2.744483 -0.824097 3 1 0 2.314416 -2.667630 0.938097 4 1 0 0.776852 -3.081360 0.148451 5 6 0 -1.668886 2.444473 -0.076386 6 1 0 -2.314815 2.667633 -0.937374 7 1 0 -2.221537 2.744956 0.824695 8 1 0 -0.776191 3.081073 -0.149626 9 13 0 -1.212695 0.544429 -0.015673 10 13 0 1.212724 -0.544512 0.015687 11 6 0 -0.048934 -0.166897 -1.695236 12 17 0 -2.862463 -0.977713 0.046577 13 17 0 2.862192 0.977963 -0.046637 14 6 0 0.048852 0.166527 1.695288 15 1 0 -0.661755 0.580653 -2.230432 16 1 0 0.915783 -0.001068 -2.206134 17 1 0 -0.423631 -1.149265 -2.003597 18 1 0 -0.915923 0.000629 2.206058 19 1 0 0.661603 -0.581125 2.230418 20 1 0 0.423528 1.148839 2.003854 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3404927 0.5967326 0.4939484 Standard basis: LANL2DZ (5D, 7F) There are 92 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. 92 basis functions, 196 primitive gaussians, 92 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 239.3075074440 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1830 NPrTT= 8934 LenC2= 1820 LenP2D= 6804. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 92 RedAO= T NBF= 92 NBsUse= 92 1.00D-06 NBFU= 92 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=10563591. SCF Done: E(RB3LYP) = -193.691934906 A.U. after 9 cycles Convg = 0.4090D-09 -V/T = 2.1282 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1830 NPrTT= 8934 LenC2= 1820 LenP2D= 6804. LDataN: DoStor=T MaxTD1= 4 Len= 56 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000125904 0.000158385 0.000039965 2 1 0.000059542 -0.000102748 0.000008314 3 1 -0.000012400 -0.000034080 0.000025071 4 1 0.000061191 -0.000011998 -0.000063788 5 6 0.000126673 -0.000158606 -0.000039328 6 1 0.000011637 0.000034517 -0.000024570 7 1 -0.000058809 0.000102002 -0.000007773 8 1 -0.000060932 0.000011956 0.000062626 9 13 0.000101997 0.000289689 0.000051175 10 13 -0.000103543 -0.000288628 -0.000052084 11 6 0.000040178 -0.000136960 -0.000185634 12 17 -0.000145191 0.000046947 0.000015573 13 17 0.000145479 -0.000047466 -0.000015977 14 6 -0.000039395 0.000136161 0.000186401 15 1 0.000100600 -0.000020853 0.000126465 16 1 -0.000025352 0.000193380 -0.000038151 17 1 -0.000083510 -0.000054054 0.000074481 18 1 0.000024921 -0.000193069 0.000037182 19 1 -0.000100609 0.000020834 -0.000126657 20 1 0.000083427 0.000054590 -0.000073293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000289689 RMS 0.000103780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000190359 RMS 0.000065009 Search for a local minimum. Step number 12 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 DE= -1.59D-05 DEPred=-5.88D-06 R= 2.71D+00 SS= 1.41D+00 RLast= 3.50D-02 DXNew= 2.4000D+00 1.0488D-01 Trust test= 2.71D+00 RLast= 3.50D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00587 0.00848 0.01160 0.01694 0.02066 Eigenvalues --- 0.02368 0.02758 0.03101 0.03528 0.03818 Eigenvalues --- 0.04003 0.04109 0.04275 0.04425 0.04638 Eigenvalues --- 0.04755 0.05400 0.05430 0.05431 0.05568 Eigenvalues --- 0.05993 0.06187 0.07244 0.08178 0.10683 Eigenvalues --- 0.11009 0.11550 0.12114 0.13095 0.15023 Eigenvalues --- 0.15948 0.16000 0.16000 0.16000 0.16010 Eigenvalues --- 0.16424 0.16693 0.16913 0.17032 0.17627 Eigenvalues --- 0.17747 0.33702 0.33703 0.33703 0.33734 Eigenvalues --- 0.33918 0.33983 0.37128 0.37216 0.37230 Eigenvalues --- 0.37230 0.37230 0.38984 0.39610 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-2.20474085D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.29848 -1.54268 0.33456 -0.02246 -0.06789 Iteration 1 RMS(Cart)= 0.00458160 RMS(Int)= 0.00003622 Iteration 2 RMS(Cart)= 0.00002033 RMS(Int)= 0.00002890 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002890 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.07669 -0.00002 0.00000 -0.00008 -0.00009 2.07660 R2 2.07726 -0.00001 0.00007 -0.00008 0.00000 2.07726 R3 2.07657 0.00005 0.00022 -0.00002 0.00020 2.07677 R4 3.69439 0.00000 -0.00082 0.00056 -0.00026 3.69413 R5 2.07726 -0.00001 0.00007 -0.00008 0.00000 2.07725 R6 2.07669 -0.00002 0.00000 -0.00008 -0.00009 2.07660 R7 2.07657 0.00005 0.00022 -0.00002 0.00020 2.07677 R8 3.69439 0.00000 -0.00082 0.00056 -0.00026 3.69413 R9 5.02448 0.00001 -0.00170 -0.00006 -0.00163 5.02284 R10 4.08865 0.00000 -0.00006 0.00028 0.00023 4.08888 R11 4.24349 -0.00011 -0.00002 0.00048 0.00046 4.24394 R12 4.08010 -0.00001 0.00090 0.00041 0.00129 4.08140 R13 4.08007 -0.00001 0.00090 0.00043 0.00130 4.08138 R14 4.24350 -0.00011 -0.00003 0.00047 0.00045 4.24395 R15 4.08864 0.00000 -0.00006 0.00027 0.00023 4.08887 R16 6.44072 -0.00002 0.00238 0.00092 0.00321 6.44393 R17 2.08797 0.00012 0.00015 -0.00004 0.00011 2.08808 R18 2.08658 0.00009 -0.00024 -0.00005 -0.00029 2.08629 R19 2.07055 0.00007 0.00013 -0.00012 0.00001 2.07056 R20 2.08659 0.00009 -0.00024 -0.00005 -0.00029 2.08629 R21 2.08797 0.00012 0.00015 -0.00004 0.00011 2.08808 R22 2.07055 0.00007 0.00013 -0.00012 0.00001 2.07056 A1 1.86629 -0.00004 0.00007 0.00009 0.00013 1.86642 A2 1.88052 -0.00002 -0.00024 -0.00015 -0.00038 1.88014 A3 1.93650 0.00011 0.00093 0.00052 0.00143 1.93793 A4 1.88340 -0.00001 -0.00033 -0.00014 -0.00047 1.88293 A5 1.93772 0.00007 0.00018 0.00019 0.00036 1.93808 A6 1.95582 -0.00011 -0.00058 -0.00051 -0.00108 1.95474 A7 1.86630 -0.00004 0.00007 0.00009 0.00013 1.86642 A8 1.88341 -0.00001 -0.00033 -0.00014 -0.00047 1.88294 A9 1.93773 0.00007 0.00018 0.00019 0.00036 1.93808 A10 1.88051 -0.00002 -0.00024 -0.00015 -0.00038 1.88013 A11 1.93653 0.00011 0.00092 0.00051 0.00142 1.93794 A12 1.95578 -0.00011 -0.00058 -0.00050 -0.00107 1.95471 A13 2.22847 0.00010 0.00151 0.00022 0.00169 2.23016 A14 2.00527 0.00005 -0.00003 0.00004 -0.00002 2.00525 A15 2.08085 0.00009 0.00108 0.00077 0.00188 2.08273 A16 1.90823 0.00005 0.00130 0.00010 0.00134 1.90957 A17 1.97386 -0.00019 -0.00259 -0.00099 -0.00358 1.97029 A18 1.76587 -0.00011 -0.00057 -0.00062 -0.00120 1.76466 A19 1.86362 -0.00011 -0.00269 -0.00057 -0.00324 1.86039 A20 2.22873 0.00010 0.00147 0.00020 0.00164 2.23037 A21 1.90826 0.00005 0.00130 0.00010 0.00134 1.90960 A22 2.08078 0.00009 0.00109 0.00077 0.00190 2.08268 A23 2.00526 0.00005 -0.00003 0.00004 -0.00002 2.00524 A24 1.97366 -0.00019 -0.00257 -0.00098 -0.00354 1.97012 A25 1.86362 -0.00011 -0.00268 -0.00057 -0.00324 1.86038 A26 1.76590 -0.00011 -0.00058 -0.00063 -0.00122 1.76468 A27 1.42554 0.00001 -0.00272 -0.00050 -0.00317 1.42237 A28 2.46506 -0.00015 -0.00541 -0.00241 -0.00781 2.45725 A29 1.90635 0.00013 0.00169 0.00235 0.00404 1.91039 A30 2.54325 0.00013 0.00154 0.00204 0.00356 2.54681 A31 1.45290 -0.00001 0.00029 0.00110 0.00142 1.45432 A32 1.84008 -0.00009 -0.00487 -0.00141 -0.00627 1.83380 A33 2.01704 0.00006 -0.00133 0.00044 -0.00087 2.01617 A34 2.00482 -0.00007 -0.00237 -0.00034 -0.00269 2.00214 A35 1.95788 0.00003 -0.00222 0.00057 -0.00164 1.95623 A36 1.73033 -0.00001 0.00189 -0.00032 0.00151 1.73183 A37 1.85522 -0.00003 0.00167 -0.00093 0.00074 1.85596 A38 1.87886 0.00002 0.00332 0.00045 0.00377 1.88263 A39 1.45286 -0.00001 0.00030 0.00110 0.00143 1.45430 A40 2.54325 0.00013 0.00154 0.00204 0.00356 2.54680 A41 1.84009 -0.00009 -0.00488 -0.00141 -0.00628 1.83381 A42 2.46505 -0.00015 -0.00540 -0.00240 -0.00780 2.45725 A43 1.42556 0.00001 -0.00273 -0.00051 -0.00317 1.42239 A44 1.90636 0.00013 0.00168 0.00234 0.00402 1.91038 A45 2.00469 -0.00007 -0.00234 -0.00033 -0.00265 2.00204 A46 2.01697 0.00006 -0.00132 0.00045 -0.00085 2.01611 A47 1.95807 0.00003 -0.00225 0.00055 -0.00170 1.95638 A48 1.73033 -0.00001 0.00188 -0.00032 0.00150 1.73183 A49 1.87886 0.00002 0.00332 0.00045 0.00377 1.88263 A50 1.85523 -0.00003 0.00167 -0.00093 0.00074 1.85597 D1 2.05380 -0.00006 -0.00428 -0.00272 -0.00703 2.04677 D2 1.06684 -0.00008 -0.00524 -0.00283 -0.00811 1.05874 D3 -1.08247 -0.00005 -0.00354 -0.00274 -0.00630 -1.08877 D4 3.10119 -0.00002 -0.00368 -0.00255 -0.00618 3.09501 D5 -2.15652 0.00000 -0.00355 -0.00214 -0.00571 -2.16223 D6 3.13971 -0.00003 -0.00451 -0.00226 -0.00679 3.13293 D7 0.99040 0.00000 -0.00282 -0.00216 -0.00498 0.98542 D8 -1.10913 0.00004 -0.00295 -0.00197 -0.00486 -1.11398 D9 -0.04909 -0.00004 -0.00424 -0.00254 -0.00680 -0.05590 D10 -1.03605 -0.00006 -0.00520 -0.00266 -0.00788 -1.04393 D11 3.09783 -0.00003 -0.00351 -0.00256 -0.00607 3.09175 D12 0.99830 0.00000 -0.00364 -0.00237 -0.00595 0.99235 D13 2.15772 0.00000 0.00348 0.00209 0.00559 2.16332 D14 1.11036 -0.00004 0.00287 0.00192 0.00473 1.11509 D15 -0.98918 0.00000 0.00274 0.00211 0.00485 -0.98433 D16 -3.13851 0.00003 0.00444 0.00221 0.00667 -3.13184 D17 -2.05257 0.00006 0.00420 0.00267 0.00691 -2.04566 D18 -3.09993 0.00002 0.00360 0.00250 0.00605 -3.09388 D19 1.08372 0.00005 0.00346 0.00269 0.00616 1.08988 D20 -1.06562 0.00008 0.00516 0.00279 0.00798 -1.05763 D21 0.05030 0.00003 0.00417 0.00249 0.00668 0.05698 D22 -0.99706 0.00000 0.00356 0.00232 0.00582 -0.99124 D23 -3.09660 0.00003 0.00342 0.00251 0.00594 -3.09066 D24 1.03725 0.00006 0.00513 0.00261 0.00776 1.04501 D25 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D26 -0.00507 0.00000 -0.00068 0.00002 -0.00068 -0.00575 D27 0.00502 0.00000 0.00069 -0.00002 0.00069 0.00571 D28 3.14156 0.00000 0.00001 0.00000 0.00001 3.14157 D29 -0.59936 -0.00006 -0.00301 -0.00302 -0.00602 -0.60537 D30 1.04574 -0.00006 -0.00310 -0.00403 -0.00707 1.03867 D31 -2.42214 -0.00002 -0.00380 -0.00173 -0.00552 -2.42766 D32 1.66635 0.00000 -0.00206 -0.00249 -0.00456 1.66180 D33 -2.97173 0.00000 -0.00214 -0.00350 -0.00561 -2.97734 D34 -0.15643 0.00004 -0.00285 -0.00120 -0.00406 -0.16049 D35 1.56595 0.00009 0.00526 0.00328 0.00854 1.57449 D36 -3.03603 0.00006 0.00905 0.00440 0.01350 -3.02253 D37 -0.29286 0.00006 0.00153 0.00248 0.00401 -0.28885 D38 -0.70742 0.00002 0.00491 0.00265 0.00755 -0.69987 D39 0.97379 -0.00001 0.00870 0.00377 0.01251 0.98630 D40 -2.56623 -0.00001 0.00117 0.00185 0.00302 -2.56321 D41 3.03628 -0.00006 -0.00909 -0.00442 -0.01356 3.02272 D42 -1.56564 -0.00009 -0.00531 -0.00331 -0.00862 -1.57426 D43 0.29318 -0.00007 -0.00158 -0.00251 -0.00409 0.28909 D44 -0.97360 0.00001 -0.00872 -0.00378 -0.01254 -0.98614 D45 0.70766 -0.00002 -0.00494 -0.00267 -0.00761 0.70006 D46 2.56649 0.00001 -0.00121 -0.00187 -0.00308 2.56341 D47 -1.04614 0.00006 0.00315 0.00406 0.00716 -1.03899 D48 0.59899 0.00006 0.00306 0.00305 0.00610 0.60508 D49 2.42179 0.00003 0.00385 0.00175 0.00560 2.42739 D50 2.97139 0.00000 0.00219 0.00353 0.00568 2.97707 D51 -1.66666 0.00000 0.00210 0.00251 0.00462 -1.66204 D52 0.15614 -0.00004 0.00289 0.00122 0.00412 0.16026 D53 1.14196 0.00003 0.00021 0.00035 0.00060 1.14256 D54 3.14148 0.00000 0.00001 0.00001 0.00002 3.14151 D55 -1.01107 0.00003 -0.00059 -0.00045 -0.00103 -1.01209 D56 -3.14155 0.00000 -0.00001 -0.00001 -0.00002 -3.14156 D57 -1.14203 -0.00003 -0.00021 -0.00035 -0.00059 -1.14262 D58 0.98861 0.00000 -0.00082 -0.00081 -0.00164 0.98696 D59 -0.98857 0.00000 0.00080 0.00080 0.00162 -0.98694 D60 1.01096 -0.00003 0.00060 0.00046 0.00104 1.01200 D61 3.14159 0.00000 0.00000 0.00000 -0.00001 3.14158 Item Value Threshold Converged? Maximum Force 0.000190 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.019676 0.001800 NO RMS Displacement 0.004582 0.001200 NO Predicted change in Energy=-7.225232D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.384016 -1.757322 0.031914 2 1 0 -3.006882 -1.798410 0.936297 3 1 0 -3.065323 -1.812629 -0.828948 4 1 0 -1.751624 -2.656043 0.020098 5 6 0 2.383216 1.757514 -0.031997 6 1 0 3.065309 1.812457 0.828264 7 1 0 3.005229 1.799254 -0.936937 8 1 0 1.750649 2.656098 -0.019084 9 13 0 1.323636 0.115440 0.016053 10 13 0 -1.324095 -0.115464 -0.016100 11 6 0 -0.019574 -0.052660 1.704043 12 17 0 2.372545 -1.868647 0.098523 13 17 0 -2.372677 1.868801 -0.098531 14 6 0 0.019125 0.052394 -1.704101 15 1 0 0.807921 0.480344 2.206142 16 1 0 -0.874234 0.466261 2.172162 17 1 0 -0.000509 -1.079908 2.084760 18 1 0 0.873808 -0.466579 -2.172120 19 1 0 -0.808346 -0.480701 -2.206141 20 1 0 0.000055 1.079587 -2.084965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098889 0.000000 3 H 1.099237 1.766269 0.000000 4 H 1.098981 1.775000 1.777085 0.000000 5 C 5.923231 6.529575 6.562594 6.048067 0.000000 6 H 6.562975 7.065517 7.312472 6.619930 1.099235 7 H 6.529308 7.252425 7.064628 6.587355 1.098890 8 H 6.047837 6.587070 6.619591 6.362884 1.098982 9 Al 4.153815 4.823179 4.867694 4.139851 1.954847 10 Al 1.954849 2.563423 2.563780 2.576554 4.153608 11 C 3.360427 3.544162 4.334758 3.551517 3.473323 12 Cl 4.758330 5.444725 5.516679 4.199394 3.628525 13 Cl 3.628486 3.862839 3.816569 4.568807 4.757660 14 C 3.473314 4.421978 3.709181 3.666612 3.360401 15 H 4.463506 4.621467 5.428768 4.600760 3.020262 16 H 3.435757 3.347280 4.358999 3.892297 4.139642 17 H 3.217790 3.297498 4.291813 3.132641 4.267760 18 H 4.139711 5.147406 4.374097 4.061092 3.435845 19 H 3.020163 4.055223 2.960513 3.252388 4.463472 20 H 4.267672 5.143205 4.397617 4.631911 3.217720 6 7 8 9 10 6 H 0.000000 7 H 1.766273 0.000000 8 H 1.777093 1.774995 0.000000 9 Al 2.563781 2.563430 2.576532 0.000000 10 Al 4.867925 4.822565 4.139519 2.657975 0.000000 11 C 3.709738 4.421968 3.666092 2.163743 2.159771 12 Cl 3.816146 3.863414 4.568796 2.245799 4.092912 13 Cl 5.516684 5.443310 4.198566 4.092692 2.245802 14 C 4.334735 3.543568 3.552004 2.159781 2.163739 15 H 2.961228 4.055444 3.251810 2.279387 3.136693 16 H 4.374734 5.147193 4.060413 3.098792 2.308521 17 H 4.398158 5.143412 4.631464 2.731623 2.663765 18 H 4.358783 3.347033 3.893010 2.308505 3.098788 19 H 5.428756 4.620869 4.601215 3.136699 2.279402 20 H 4.291827 3.296507 3.133341 2.663780 2.731615 11 12 13 14 15 11 C 0.000000 12 Cl 3.405545 0.000000 13 Cl 3.532475 6.043548 0.000000 14 C 3.409983 3.532483 3.405570 0.000000 15 H 1.104964 3.522480 4.165997 4.011900 0.000000 16 H 1.104019 4.504814 3.060799 3.999348 1.682558 17 H 1.095694 3.193530 4.369075 3.954486 1.761443 18 H 3.999263 3.060690 4.504824 1.104019 4.479976 19 H 4.011848 4.166046 3.522685 1.104963 4.796266 20 H 3.954611 4.369028 3.193530 1.095694 4.407418 16 17 18 19 20 16 H 0.000000 17 H 1.778109 0.000000 18 H 4.774791 4.388808 0.000000 19 H 4.480024 4.407208 1.682558 0.000000 20 H 4.389040 4.695745 1.778108 1.761446 0.000000 Stoichiometry C4H12Al2Cl2 Framework group C1[X(C4H12Al2Cl2)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.668295 -2.446039 0.074177 2 1 0 2.216334 -2.747996 -0.829168 3 1 0 2.317711 -2.669555 0.932444 4 1 0 0.775349 -3.081925 0.151994 5 6 0 -1.667872 2.446062 -0.074151 6 1 0 -2.318132 2.669533 -0.931788 7 1 0 -2.214876 2.748385 0.829701 8 1 0 -0.774838 3.081691 -0.153053 9 13 0 -1.211452 0.546148 -0.015561 10 13 0 1.211480 -0.546218 0.015568 11 6 0 -0.048272 -0.163340 -1.696460 12 17 0 -2.858319 -0.979527 0.045726 13 17 0 2.858096 0.979731 -0.045767 14 6 0 0.048211 0.163046 1.696495 15 1 0 -0.667615 0.580921 -2.228847 16 1 0 0.915879 0.012623 -2.204699 17 1 0 -0.416269 -1.148102 -2.005276 18 1 0 -0.915982 -0.012964 2.204639 19 1 0 0.667500 -0.581296 2.228831 20 1 0 0.416199 1.147764 2.005462 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3382753 0.5980370 0.4946066 Standard basis: LANL2DZ (5D, 7F) There are 92 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. 92 basis functions, 196 primitive gaussians, 92 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 239.3333603434 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1830 NPrTT= 8934 LenC2= 1820 LenP2D= 6804. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 92 RedAO= T NBF= 92 NBsUse= 92 1.00D-06 NBFU= 92 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=10563591. SCF Done: E(RB3LYP) = -193.691948750 A.U. after 9 cycles Convg = 0.4468D-09 -V/T = 2.1282 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1830 NPrTT= 8934 LenC2= 1820 LenP2D= 6804. LDataN: DoStor=T MaxTD1= 4 Len= 56 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000068633 0.000010020 0.000030536 2 1 0.000058970 -0.000043469 0.000020700 3 1 -0.000011124 0.000010979 0.000025159 4 1 0.000040935 0.000011798 -0.000049911 5 6 0.000069073 -0.000010410 -0.000030568 6 1 0.000010496 -0.000010568 -0.000024570 7 1 -0.000058149 0.000043070 -0.000020065 8 1 -0.000040787 -0.000011762 0.000048985 9 13 0.000130721 0.000082817 0.000008262 10 13 -0.000131392 -0.000082773 -0.000008704 11 6 0.000068059 -0.000119301 -0.000646739 12 17 -0.000074123 0.000068665 0.000056812 13 17 0.000073830 -0.000068635 -0.000057046 14 6 -0.000067801 0.000119308 0.000647393 15 1 0.000012218 -0.000136527 0.000269087 16 1 0.000022577 0.000077239 0.000109111 17 1 -0.000066546 0.000081986 0.000275731 18 1 -0.000022681 -0.000077078 -0.000109715 19 1 -0.000012229 0.000136554 -0.000269292 20 1 0.000066587 -0.000081913 -0.000275168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000647393 RMS 0.000151480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000166795 RMS 0.000060377 Search for a local minimum. Step number 13 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 DE= -1.38D-05 DEPred=-7.23D-06 R= 1.92D+00 SS= 1.41D+00 RLast= 5.28D-02 DXNew= 2.4000D+00 1.5843D-01 Trust test= 1.92D+00 RLast= 5.28D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00263 0.00846 0.01176 0.01694 0.01952 Eigenvalues --- 0.02382 0.02766 0.03106 0.03545 0.03813 Eigenvalues --- 0.04014 0.04129 0.04279 0.04418 0.04635 Eigenvalues --- 0.04813 0.05381 0.05435 0.05435 0.05560 Eigenvalues --- 0.05902 0.06187 0.07143 0.09403 0.10689 Eigenvalues --- 0.11040 0.12103 0.12470 0.13296 0.14433 Eigenvalues --- 0.15629 0.16000 0.16000 0.16000 0.16007 Eigenvalues --- 0.16420 0.16693 0.16866 0.17433 0.17653 Eigenvalues --- 0.17752 0.33589 0.33703 0.33703 0.33706 Eigenvalues --- 0.33818 0.33983 0.35876 0.37225 0.37230 Eigenvalues --- 0.37230 0.37230 0.37828 0.39610 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.88603449D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.97542 -3.11313 1.19163 -0.10849 0.05457 Iteration 1 RMS(Cart)= 0.00782150 RMS(Int)= 0.00008722 Iteration 2 RMS(Cart)= 0.00006587 RMS(Int)= 0.00004533 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004533 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.07660 -0.00001 -0.00021 0.00006 -0.00015 2.07645 R2 2.07726 -0.00002 -0.00011 0.00005 -0.00006 2.07719 R3 2.07677 0.00002 0.00035 -0.00001 0.00034 2.07711 R4 3.69413 0.00000 -0.00018 -0.00027 -0.00045 3.69368 R5 2.07725 -0.00002 -0.00011 0.00005 -0.00006 2.07719 R6 2.07660 -0.00001 -0.00021 0.00006 -0.00015 2.07646 R7 2.07677 0.00002 0.00035 -0.00001 0.00034 2.07711 R8 3.69413 0.00000 -0.00018 -0.00027 -0.00044 3.69368 R9 5.02284 0.00000 0.00034 -0.00105 -0.00059 5.02226 R10 4.08888 0.00002 0.00031 -0.00088 -0.00057 4.08831 R11 4.24394 -0.00009 -0.00021 0.00059 0.00038 4.24433 R12 4.08140 0.00000 0.00124 -0.00049 0.00074 4.08214 R13 4.08138 0.00000 0.00126 -0.00050 0.00075 4.08213 R14 4.24395 -0.00009 -0.00021 0.00059 0.00037 4.24432 R15 4.08887 0.00002 0.00031 -0.00087 -0.00056 4.08831 R16 6.44393 0.00003 0.00170 -0.00092 0.00069 6.44462 R17 2.08808 0.00007 0.00047 0.00002 0.00049 2.08857 R18 2.08629 0.00006 0.00000 -0.00008 -0.00008 2.08622 R19 2.07056 0.00002 0.00010 -0.00001 0.00009 2.07065 R20 2.08629 0.00006 0.00000 -0.00008 -0.00008 2.08622 R21 2.08808 0.00007 0.00047 0.00002 0.00049 2.08857 R22 2.07056 0.00002 0.00010 -0.00001 0.00009 2.07065 A1 1.86642 0.00000 0.00037 0.00026 0.00064 1.86705 A2 1.88014 0.00001 -0.00075 0.00026 -0.00049 1.87965 A3 1.93793 0.00003 0.00216 -0.00026 0.00190 1.93983 A4 1.88293 0.00002 -0.00084 0.00036 -0.00048 1.88244 A5 1.93808 0.00002 0.00079 -0.00025 0.00054 1.93862 A6 1.95474 -0.00007 -0.00176 -0.00031 -0.00207 1.95266 A7 1.86642 0.00000 0.00037 0.00026 0.00063 1.86706 A8 1.88294 0.00002 -0.00084 0.00036 -0.00048 1.88246 A9 1.93808 0.00002 0.00079 -0.00025 0.00054 1.93863 A10 1.88013 0.00001 -0.00075 0.00026 -0.00049 1.87964 A11 1.93794 0.00003 0.00215 -0.00026 0.00189 1.93983 A12 1.95471 -0.00007 -0.00174 -0.00031 -0.00206 1.95265 A13 2.23016 0.00004 0.00313 -0.00055 0.00259 2.23275 A14 2.00525 0.00005 0.00114 -0.00021 0.00099 2.00624 A15 2.08273 0.00005 0.00143 0.00104 0.00246 2.08518 A16 1.90957 -0.00001 0.00199 -0.00040 0.00157 1.91114 A17 1.97029 -0.00009 -0.00457 -0.00049 -0.00505 1.96524 A18 1.76466 -0.00009 -0.00211 -0.00051 -0.00265 1.76201 A19 1.86039 -0.00002 -0.00326 -0.00007 -0.00329 1.85710 A20 2.23037 0.00004 0.00306 -0.00057 0.00249 2.23286 A21 1.90960 -0.00001 0.00198 -0.00040 0.00156 1.91116 A22 2.08268 0.00005 0.00146 0.00104 0.00249 2.08517 A23 2.00524 0.00005 0.00115 -0.00021 0.00099 2.00623 A24 1.97012 -0.00009 -0.00451 -0.00048 -0.00498 1.96514 A25 1.86038 -0.00002 -0.00327 -0.00007 -0.00329 1.85709 A26 1.76468 -0.00009 -0.00213 -0.00051 -0.00267 1.76201 A27 1.42237 0.00008 -0.00324 -0.00058 -0.00369 1.41868 A28 2.45725 -0.00006 -0.00968 -0.00227 -0.01199 2.44526 A29 1.91039 0.00017 0.00694 0.00262 0.00958 1.91996 A30 2.54681 0.00015 0.00626 0.00248 0.00869 2.55550 A31 1.45432 0.00003 0.00284 0.00099 0.00395 1.45827 A32 1.83380 0.00004 -0.00708 -0.00158 -0.00863 1.82518 A33 2.01617 0.00012 0.00025 0.00059 0.00088 2.01706 A34 2.00214 0.00000 -0.00243 -0.00036 -0.00275 1.99939 A35 1.95623 0.00013 -0.00020 0.00064 0.00046 1.95670 A36 1.73183 -0.00005 0.00011 0.00030 0.00029 1.73212 A37 1.85596 -0.00015 -0.00097 -0.00127 -0.00223 1.85373 A38 1.88263 -0.00009 0.00355 -0.00005 0.00350 1.88613 A39 1.45430 0.00003 0.00285 0.00100 0.00397 1.45827 A40 2.54680 0.00015 0.00626 0.00248 0.00869 2.55549 A41 1.83381 0.00004 -0.00709 -0.00158 -0.00863 1.82518 A42 2.45725 -0.00006 -0.00967 -0.00226 -0.01197 2.44528 A43 1.42239 0.00008 -0.00325 -0.00058 -0.00370 1.41869 A44 1.91038 0.00017 0.00692 0.00262 0.00956 1.91994 A45 2.00204 0.00000 -0.00238 -0.00034 -0.00269 1.99935 A46 2.01611 0.00012 0.00027 0.00060 0.00091 2.01703 A47 1.95638 0.00013 -0.00027 0.00063 0.00038 1.95676 A48 1.73183 -0.00005 0.00010 0.00030 0.00029 1.73212 A49 1.88263 -0.00009 0.00355 -0.00005 0.00350 1.88613 A50 1.85597 -0.00015 -0.00097 -0.00127 -0.00223 1.85374 D1 2.04677 -0.00005 -0.01007 -0.00279 -0.01287 2.03390 D2 1.05874 -0.00004 -0.01112 -0.00253 -0.01361 1.04512 D3 -1.08877 -0.00005 -0.00951 -0.00288 -0.01240 -1.10116 D4 3.09501 -0.00001 -0.00876 -0.00285 -0.01163 3.08339 D5 -2.16223 -0.00002 -0.00767 -0.00279 -0.01048 -2.17270 D6 3.13293 -0.00001 -0.00872 -0.00253 -0.01122 3.12171 D7 0.98542 -0.00002 -0.00711 -0.00289 -0.01000 0.97542 D8 -1.11398 0.00002 -0.00636 -0.00286 -0.00923 -1.12322 D9 -0.05590 -0.00003 -0.00941 -0.00272 -0.01214 -0.06803 D10 -1.04393 -0.00003 -0.01046 -0.00246 -0.01288 -1.05681 D11 3.09175 -0.00004 -0.00884 -0.00282 -0.01167 3.08009 D12 0.99235 0.00000 -0.00809 -0.00279 -0.01090 0.98145 D13 2.16332 0.00002 0.00751 0.00274 0.01026 2.17358 D14 1.11509 -0.00002 0.00619 0.00280 0.00901 1.12410 D15 -0.98433 0.00002 0.00694 0.00283 0.00978 -0.97455 D16 -3.13184 0.00001 0.00856 0.00248 0.01101 -3.12084 D17 -2.04566 0.00005 0.00990 0.00273 0.01264 -2.03302 D18 -3.09388 0.00001 0.00858 0.00280 0.01139 -3.08249 D19 1.08988 0.00005 0.00933 0.00283 0.01216 1.10204 D20 -1.05763 0.00004 0.01095 0.00247 0.01339 -1.04425 D21 0.05698 0.00003 0.00923 0.00267 0.01191 0.06890 D22 -0.99124 0.00000 0.00791 0.00273 0.01066 -0.98058 D23 -3.09066 0.00004 0.00866 0.00277 0.01143 -3.07923 D24 1.04501 0.00003 0.01028 0.00241 0.01266 1.05767 D25 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D26 -0.00575 0.00000 -0.00052 0.00010 -0.00042 -0.00617 D27 0.00571 0.00000 0.00053 -0.00009 0.00044 0.00615 D28 3.14157 0.00000 0.00001 0.00000 0.00001 3.14158 D29 -0.60537 -0.00011 -0.00822 -0.00447 -0.01269 -0.61807 D30 1.03867 -0.00009 -0.01143 -0.00456 -0.01589 1.02278 D31 -2.42766 0.00003 -0.00569 -0.00276 -0.00847 -2.43614 D32 1.66180 -0.00009 -0.00728 -0.00367 -0.01096 1.65084 D33 -2.97734 -0.00006 -0.01050 -0.00377 -0.01416 -2.99150 D34 -0.16049 0.00005 -0.00476 -0.00196 -0.00674 -0.16723 D35 1.57449 0.00002 0.01063 0.00370 0.01431 1.58880 D36 -3.02253 -0.00001 0.01535 0.00584 0.02129 -3.00124 D37 -0.28885 0.00011 0.00596 0.00344 0.00938 -0.27948 D38 -0.69987 -0.00002 0.00978 0.00271 0.01247 -0.68740 D39 0.98630 -0.00006 0.01450 0.00485 0.01945 1.00575 D40 -2.56321 0.00006 0.00511 0.00245 0.00754 -2.55567 D41 3.02272 0.00001 -0.01542 -0.00586 -0.02138 3.00134 D42 -1.57426 -0.00002 -0.01073 -0.00372 -0.01443 -1.58869 D43 0.28909 -0.00011 -0.00606 -0.00347 -0.00951 0.27958 D44 -0.98614 0.00006 -0.01455 -0.00486 -0.01951 -1.00566 D45 0.70006 0.00002 -0.00986 -0.00273 -0.01256 0.68750 D46 2.56341 -0.00006 -0.00519 -0.00247 -0.00764 2.55577 D47 -1.03899 0.00009 0.01155 0.00459 0.01604 -1.02295 D48 0.60508 0.00011 0.00832 0.00449 0.01282 0.61791 D49 2.42739 -0.00003 0.00580 0.00279 0.00860 2.43599 D50 2.97707 0.00006 0.01060 0.00379 0.01428 2.99135 D51 -1.66204 0.00009 0.00737 0.00369 0.01106 -1.65098 D52 0.16026 -0.00005 0.00484 0.00199 0.00684 0.16710 D53 1.14256 -0.00002 0.00144 -0.00057 0.00097 1.14353 D54 3.14151 0.00000 0.00003 0.00001 0.00004 3.14154 D55 -1.01209 0.00000 -0.00128 -0.00074 -0.00196 -1.01406 D56 -3.14156 0.00000 -0.00002 -0.00001 -0.00003 -3.14159 D57 -1.14262 0.00002 -0.00143 0.00057 -0.00096 -1.14358 D58 0.98696 0.00001 -0.00274 -0.00018 -0.00296 0.98401 D59 -0.98694 -0.00001 0.00271 0.00017 0.00292 -0.98402 D60 1.01200 0.00000 0.00130 0.00075 0.00199 1.01399 D61 3.14158 0.00000 -0.00001 0.00000 -0.00001 3.14158 Item Value Threshold Converged? Maximum Force 0.000167 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.030982 0.001800 NO RMS Displacement 0.007821 0.001200 NO Predicted change in Energy=-5.034510D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.383499 -1.760389 0.030975 2 1 0 -2.998246 -1.808711 0.940447 3 1 0 -3.071651 -1.811877 -0.824621 4 1 0 -1.749567 -2.658031 0.008119 5 6 0 2.382801 1.760477 -0.031051 6 1 0 3.071579 1.811634 0.824058 7 1 0 2.996865 1.809275 -0.940959 8 1 0 1.748796 2.658046 -0.007325 9 13 0 1.323144 0.118737 0.017211 10 13 0 -1.323662 -0.118765 -0.017262 11 6 0 -0.020569 -0.050844 1.704267 12 17 0 2.366999 -1.868165 0.101513 13 17 0 -2.367320 1.868240 -0.101548 14 6 0 0.020058 0.050693 -1.704326 15 1 0 0.814498 0.470166 2.206995 16 1 0 -0.867964 0.482656 2.169098 17 1 0 -0.014766 -1.077779 2.086388 18 1 0 0.867467 -0.482819 -2.169116 19 1 0 -0.814994 -0.470366 -2.207024 20 1 0 0.014241 1.077606 -2.086508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098812 0.000000 3 H 1.099203 1.766596 0.000000 4 H 1.099161 1.774762 1.776890 0.000000 5 C 5.926041 6.529822 6.568295 6.049893 0.000000 6 H 6.568578 7.068467 7.320331 6.624735 1.099201 7 H 6.529585 7.250577 7.067755 6.586819 1.098813 8 H 6.049785 6.586698 6.624567 6.363918 1.099161 9 Al 4.155780 4.820979 4.873415 4.141507 1.954612 10 Al 1.954613 2.564636 2.563966 2.574862 4.155671 11 C 3.362423 3.541198 4.336544 3.558620 3.473959 12 Cl 4.752245 5.430765 5.517228 4.192700 3.631097 13 Cl 3.631084 3.873472 3.816042 4.569548 4.751866 14 C 3.473957 4.422937 3.715065 3.660769 3.362404 15 H 4.465156 4.618922 5.431442 4.603814 3.022139 16 H 3.449589 3.361257 4.368463 3.912923 4.128069 17 H 3.209607 3.278505 4.284556 3.134635 4.276396 18 H 4.128120 5.135281 4.369292 4.039897 3.449628 19 H 3.022087 4.057626 2.967017 3.250563 4.465133 20 H 4.276343 5.154450 4.411824 4.631788 3.209562 6 7 8 9 10 6 H 0.000000 7 H 1.766599 0.000000 8 H 1.776898 1.774756 0.000000 9 Al 2.563967 2.564635 2.574853 0.000000 10 Al 4.873644 4.820530 4.141349 2.657664 0.000000 11 C 3.715504 4.422914 3.660366 2.163442 2.160169 12 Cl 3.815682 3.873892 4.569530 2.246001 4.086012 13 Cl 5.517389 5.429786 4.192265 4.085877 2.245999 14 C 4.336522 3.540723 3.559021 2.160174 2.163442 15 H 2.967569 4.057777 3.250068 2.275385 3.141001 16 H 4.369819 5.135102 4.039377 3.092573 2.312907 17 H 4.412223 5.154593 4.631433 2.739187 2.656739 18 H 4.368263 3.361012 3.913453 2.312907 3.092581 19 H 5.431430 4.618436 4.604199 3.141003 2.275395 20 H 4.284566 3.277753 3.135199 2.656744 2.739172 11 12 13 14 15 11 C 0.000000 12 Cl 3.401759 0.000000 13 Cl 3.528610 6.034545 0.000000 14 C 3.410347 3.528626 3.401757 0.000000 15 H 1.105225 3.508719 4.172283 4.013168 0.000000 16 H 1.103978 4.501806 3.053480 3.997322 1.682935 17 H 1.095740 3.199570 4.358968 3.955271 1.760215 18 H 3.997288 3.053447 4.501796 1.103978 4.478988 19 H 4.013142 4.172321 3.508821 1.105224 4.798271 20 H 3.955323 4.358953 3.199532 1.095740 4.409485 16 17 18 19 20 16 H 0.000000 17 H 1.780378 0.000000 18 H 4.771160 4.386528 0.000000 19 H 4.479006 4.409388 1.682934 0.000000 20 H 4.386619 4.696763 1.780378 1.760219 0.000000 Stoichiometry C4H12Al2Cl2 Framework group C1[X(C4H12Al2Cl2)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.668127 -2.447846 0.072553 2 1 0 2.205100 -2.753643 -0.836037 3 1 0 2.326187 -2.670336 0.924435 4 1 0 0.774827 -3.081999 0.162102 5 6 0 -1.667896 2.447852 -0.072537 6 1 0 -2.326642 2.670269 -0.923905 7 1 0 -2.204055 2.753899 0.836450 8 1 0 -0.774578 3.081858 -0.162949 9 13 0 -1.210262 0.548427 -0.015384 10 13 0 1.210284 -0.548471 0.015385 11 6 0 -0.048609 -0.161362 -1.696825 12 17 0 -2.852493 -0.982548 0.045544 13 17 0 2.852362 0.982665 -0.045565 14 6 0 0.048584 0.161205 1.696842 15 1 0 -0.680050 0.573944 -2.227984 16 1 0 0.912922 0.031613 -2.203762 17 1 0 -0.403877 -1.150381 -2.007102 18 1 0 -0.912966 -0.031780 2.203740 19 1 0 0.679994 -0.574145 2.227975 20 1 0 0.403859 1.150202 2.007181 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3354167 0.5997754 0.4954213 Standard basis: LANL2DZ (5D, 7F) There are 92 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. 92 basis functions, 196 primitive gaussians, 92 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 239.3691732147 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1830 NPrTT= 8934 LenC2= 1820 LenP2D= 6803. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 92 RedAO= T NBF= 92 NBsUse= 92 1.00D-06 NBFU= 92 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.80D-02 ExpMax= 4.23D+03 ExpMxC= 1.46D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=10563591. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -193.691966647 A.U. after 11 cycles Convg = 0.1435D-09 -V/T = 2.1282 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1830 NPrTT= 8934 LenC2= 1820 LenP2D= 6803. LDataN: DoStor=T MaxTD1= 4 Len= 56 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000092052 -0.000207703 -0.000005219 2 1 0.000036253 0.000034323 0.000024892 3 1 -0.000027016 0.000061792 0.000039375 4 1 -0.000021690 0.000038712 -0.000027966 5 6 -0.000091925 0.000207145 0.000004398 6 1 0.000026515 -0.000061401 -0.000038716 7 1 -0.000035512 -0.000034403 -0.000024211 8 1 0.000021665 -0.000038634 0.000027382 9 13 0.000112927 -0.000224162 -0.000011461 10 13 -0.000112409 0.000223517 0.000011014 11 6 0.000104452 0.000041847 -0.000677287 12 17 0.000042217 0.000062701 0.000074002 13 17 -0.000043127 -0.000062148 -0.000074187 14 6 -0.000104723 -0.000041395 0.000678171 15 1 -0.000061983 -0.000225638 0.000271020 16 1 0.000049719 -0.000058647 0.000141807 17 1 -0.000057132 0.000142737 0.000298543 18 1 -0.000049441 0.000058592 -0.000141749 19 1 0.000061918 0.000225718 -0.000271153 20 1 0.000057240 -0.000142954 -0.000298656 ------------------------------------------------------------------- Cartesian Forces: Max 0.000678171 RMS 0.000170934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000183227 RMS 0.000065384 Search for a local minimum. Step number 14 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 DE= -1.79D-05 DEPred=-5.03D-06 R= 3.55D+00 SS= 1.41D+00 RLast= 9.30D-02 DXNew= 2.4000D+00 2.7904D-01 Trust test= 3.55D+00 RLast= 9.30D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00124 0.00841 0.01168 0.01694 0.01812 Eigenvalues --- 0.02284 0.02772 0.03109 0.03533 0.03802 Eigenvalues --- 0.04019 0.04161 0.04280 0.04391 0.04631 Eigenvalues --- 0.04997 0.05281 0.05444 0.05451 0.05549 Eigenvalues --- 0.05731 0.06189 0.07132 0.09881 0.10683 Eigenvalues --- 0.11079 0.11846 0.12087 0.12883 0.14089 Eigenvalues --- 0.15972 0.16000 0.16000 0.16000 0.16011 Eigenvalues --- 0.16414 0.16693 0.16959 0.17499 0.17753 Eigenvalues --- 0.18889 0.33658 0.33703 0.33703 0.33706 Eigenvalues --- 0.33983 0.34033 0.36474 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.38545 0.39610 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.89355472D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.84510 -6.40046 4.78916 -1.16262 -0.07117 Iteration 1 RMS(Cart)= 0.01129127 RMS(Int)= 0.00017057 Iteration 2 RMS(Cart)= 0.00014700 RMS(Int)= 0.00004511 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00004511 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.07645 0.00000 -0.00003 -0.00009 -0.00013 2.07633 R2 2.07719 -0.00002 -0.00002 -0.00016 -0.00018 2.07701 R3 2.07711 -0.00004 0.00020 -0.00018 0.00002 2.07714 R4 3.69368 0.00002 -0.00054 0.00055 0.00001 3.69369 R5 2.07719 -0.00002 -0.00002 -0.00016 -0.00018 2.07701 R6 2.07646 0.00000 -0.00003 -0.00009 -0.00013 2.07633 R7 2.07711 -0.00004 0.00020 -0.00018 0.00002 2.07714 R8 3.69368 0.00002 -0.00054 0.00054 0.00001 3.69369 R9 5.02226 -0.00002 0.00009 0.00093 0.00112 5.02338 R10 4.08831 0.00003 -0.00166 0.00047 -0.00117 4.08714 R11 4.24433 -0.00003 0.00113 -0.00063 0.00050 4.24483 R12 4.08214 0.00001 -0.00028 0.00081 0.00052 4.08266 R13 4.08213 0.00001 -0.00029 0.00085 0.00055 4.08267 R14 4.24432 -0.00003 0.00112 -0.00063 0.00050 4.24482 R15 4.08831 0.00003 -0.00163 0.00044 -0.00117 4.08714 R16 6.44462 0.00006 -0.00251 0.00091 -0.00168 6.44294 R17 2.08857 -0.00003 0.00036 0.00010 0.00045 2.08902 R18 2.08622 -0.00001 -0.00018 0.00006 -0.00012 2.08609 R19 2.07065 -0.00003 -0.00011 0.00022 0.00011 2.07076 R20 2.08622 -0.00001 -0.00019 0.00006 -0.00012 2.08609 R21 2.08857 -0.00003 0.00036 0.00010 0.00045 2.08902 R22 2.07065 -0.00003 -0.00011 0.00022 0.00011 2.07076 A1 1.86705 0.00003 0.00112 -0.00048 0.00064 1.86770 A2 1.87965 0.00003 0.00010 -0.00017 -0.00007 1.87958 A3 1.93983 -0.00007 0.00081 -0.00008 0.00073 1.94057 A4 1.88244 0.00003 0.00036 -0.00007 0.00030 1.88274 A5 1.93862 -0.00003 -0.00009 0.00030 0.00021 1.93883 A6 1.95266 0.00002 -0.00217 0.00044 -0.00173 1.95093 A7 1.86706 0.00003 0.00111 -0.00048 0.00064 1.86770 A8 1.88246 0.00003 0.00036 -0.00007 0.00029 1.88275 A9 1.93863 -0.00003 -0.00010 0.00030 0.00020 1.93883 A10 1.87964 0.00003 0.00011 -0.00017 -0.00007 1.87957 A11 1.93983 -0.00007 0.00080 -0.00007 0.00073 1.94056 A12 1.95265 0.00002 -0.00215 0.00044 -0.00171 1.95094 A13 2.23275 -0.00005 0.00127 -0.00065 0.00061 2.23336 A14 2.00624 0.00002 0.00115 -0.00011 0.00109 2.00733 A15 2.08518 0.00000 0.00334 0.00003 0.00336 2.08854 A16 1.91114 -0.00008 0.00034 -0.00054 -0.00022 1.91092 A17 1.96524 0.00006 -0.00461 0.00061 -0.00398 1.96126 A18 1.76201 -0.00002 -0.00344 0.00027 -0.00319 1.75882 A19 1.85710 0.00008 -0.00176 0.00046 -0.00125 1.85585 A20 2.23286 -0.00005 0.00115 -0.00066 0.00048 2.23334 A21 1.91116 -0.00008 0.00034 -0.00054 -0.00023 1.91093 A22 2.08517 0.00000 0.00338 0.00003 0.00339 2.08857 A23 2.00623 0.00002 0.00116 -0.00011 0.00109 2.00733 A24 1.96514 0.00006 -0.00452 0.00063 -0.00388 1.96126 A25 1.85709 0.00008 -0.00177 0.00046 -0.00125 1.85584 A26 1.76201 -0.00002 -0.00346 0.00027 -0.00321 1.75880 A27 1.41868 0.00012 -0.00302 -0.00035 -0.00318 1.41550 A28 2.44526 0.00004 -0.01325 -0.00151 -0.01481 2.43046 A29 1.91996 0.00011 0.01377 0.00146 0.01522 1.93519 A30 2.55550 0.00012 0.01271 0.00194 0.01459 2.57009 A31 1.45827 0.00002 0.00594 0.00050 0.00648 1.46475 A32 1.82518 0.00012 -0.00879 -0.00183 -0.01059 1.81459 A33 2.01706 0.00013 0.00299 0.00055 0.00361 2.02066 A34 1.99939 0.00003 -0.00192 -0.00035 -0.00226 1.99712 A35 1.95670 0.00015 0.00312 -0.00027 0.00286 1.95956 A36 1.73212 -0.00005 -0.00061 0.00056 -0.00015 1.73197 A37 1.85373 -0.00018 -0.00576 -0.00048 -0.00625 1.84749 A38 1.88613 -0.00013 0.00147 0.00004 0.00151 1.88764 A39 1.45827 0.00002 0.00596 0.00050 0.00650 1.46477 A40 2.55549 0.00012 0.01270 0.00195 0.01459 2.57008 A41 1.82518 0.00012 -0.00879 -0.00183 -0.01059 1.81458 A42 2.44528 0.00004 -0.01324 -0.00151 -0.01479 2.43049 A43 1.41869 0.00012 -0.00302 -0.00035 -0.00320 1.41550 A44 1.91994 0.00012 0.01376 0.00146 0.01521 1.93516 A45 1.99935 0.00003 -0.00185 -0.00035 -0.00219 1.99716 A46 2.01703 0.00013 0.00303 0.00055 0.00365 2.02067 A47 1.95676 0.00015 0.00302 -0.00027 0.00276 1.95951 A48 1.73212 -0.00005 -0.00061 0.00056 -0.00015 1.73197 A49 1.88613 -0.00013 0.00147 0.00005 0.00151 1.88764 A50 1.85374 -0.00018 -0.00576 -0.00048 -0.00625 1.84749 D1 2.03390 -0.00002 -0.01584 -0.00217 -0.01802 2.01588 D2 1.04512 0.00002 -0.01546 -0.00176 -0.01718 1.02794 D3 -1.10116 -0.00003 -0.01596 -0.00194 -0.01791 -1.11907 D4 3.08339 -0.00001 -0.01498 -0.00226 -0.01725 3.06613 D5 -2.17270 -0.00005 -0.01396 -0.00263 -0.01660 -2.18930 D6 3.12171 -0.00001 -0.01358 -0.00221 -0.01576 3.10595 D7 0.97542 -0.00005 -0.01408 -0.00240 -0.01648 0.95894 D8 -1.12322 -0.00004 -0.01310 -0.00271 -0.01583 -1.13904 D9 -0.06803 -0.00002 -0.01504 -0.00220 -0.01726 -0.08529 D10 -1.05681 0.00001 -0.01466 -0.00179 -0.01641 -1.07323 D11 3.08009 -0.00003 -0.01516 -0.00197 -0.01714 3.06294 D12 0.98145 -0.00001 -0.01418 -0.00229 -0.01649 0.96496 D13 2.17358 0.00005 0.01368 0.00259 0.01628 2.18986 D14 1.12410 0.00004 0.01281 0.00267 0.01549 1.13960 D15 -0.97455 0.00005 0.01380 0.00235 0.01616 -0.95839 D16 -3.12084 0.00001 0.01330 0.00217 0.01543 -3.10540 D17 -2.03302 0.00002 0.01555 0.00214 0.01769 -2.01533 D18 -3.08249 0.00001 0.01468 0.00221 0.01690 -3.06559 D19 1.10204 0.00003 0.01566 0.00190 0.01757 1.11961 D20 -1.04425 -0.00002 0.01517 0.00171 0.01685 -1.02740 D21 0.06890 0.00002 0.01476 0.00217 0.01694 0.08584 D22 -0.98058 0.00001 0.01389 0.00224 0.01615 -0.96443 D23 -3.07923 0.00003 0.01488 0.00193 0.01681 -3.06241 D24 1.05767 -0.00001 0.01438 0.00175 0.01609 1.07376 D25 3.14158 0.00000 0.00001 -0.00001 0.00000 3.14158 D26 -0.00617 0.00000 0.00014 -0.00022 -0.00009 -0.00625 D27 0.00615 0.00000 -0.00013 0.00022 0.00010 0.00625 D28 3.14158 0.00000 0.00001 0.00000 0.00001 -3.14159 D29 -0.61807 -0.00014 -0.01922 -0.00371 -0.02290 -0.64096 D30 1.02278 -0.00007 -0.02267 -0.00315 -0.02576 0.99703 D31 -2.43614 0.00002 -0.01111 -0.00298 -0.01410 -2.45023 D32 1.65084 -0.00015 -0.01686 -0.00354 -0.02036 1.63048 D33 -2.99150 -0.00008 -0.02031 -0.00297 -0.02322 -3.01472 D34 -0.16723 0.00001 -0.00875 -0.00281 -0.01156 -0.17879 D35 1.58880 -0.00002 0.01793 0.00255 0.02043 1.60923 D36 -3.00124 -0.00006 0.02677 0.00445 0.03135 -2.96990 D37 -0.27948 0.00011 0.01470 0.00231 0.01698 -0.26249 D38 -0.68740 -0.00002 0.01473 0.00255 0.01722 -0.67018 D39 1.00575 -0.00006 0.02357 0.00445 0.02814 1.03389 D40 -2.55567 0.00011 0.01150 0.00231 0.01377 -2.54190 D41 3.00134 0.00006 -0.02688 -0.00447 -0.03148 2.96986 D42 -1.58869 0.00002 -0.01808 -0.00256 -0.02059 -1.60929 D43 0.27958 -0.00011 -0.01485 -0.00232 -0.01715 0.26243 D44 -1.00566 0.00006 -0.02366 -0.00447 -0.02824 -1.03390 D45 0.68750 0.00002 -0.01486 -0.00256 -0.01736 0.67014 D46 2.55577 -0.00011 -0.01162 -0.00232 -0.01391 2.54186 D47 -1.02295 0.00007 0.02284 0.00317 0.02595 -0.99700 D48 0.61791 0.00014 0.01938 0.00373 0.02307 0.64098 D49 2.43599 -0.00002 0.01127 0.00300 0.01426 2.45026 D50 2.99135 0.00008 0.02045 0.00299 0.02338 3.01473 D51 -1.65098 0.00015 0.01699 0.00355 0.02051 -1.63047 D52 0.16710 -0.00001 0.00888 0.00282 0.01170 0.17880 D53 1.14353 -0.00006 0.00003 -0.00088 -0.00076 1.14277 D54 3.14154 0.00000 0.00005 0.00000 0.00005 -3.14159 D55 -1.01406 -0.00003 -0.00295 -0.00044 -0.00332 -1.01738 D56 -3.14159 0.00000 -0.00003 0.00000 -0.00003 3.14156 D57 -1.14358 0.00006 -0.00001 0.00088 0.00078 -1.14280 D58 0.98401 0.00003 -0.00301 0.00044 -0.00259 0.98141 D59 -0.98402 -0.00003 0.00297 -0.00044 0.00255 -0.98147 D60 1.01399 0.00003 0.00299 0.00045 0.00337 1.01736 D61 3.14158 0.00000 -0.00001 0.00000 -0.00001 3.14157 Item Value Threshold Converged? Maximum Force 0.000183 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.042370 0.001800 NO RMS Displacement 0.011296 0.001200 NO Predicted change in Energy=-1.897113D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.381380 -1.764312 0.030420 2 1 0 -2.984025 -1.821072 0.947392 3 1 0 -3.079959 -1.810654 -0.816857 4 1 0 -1.745421 -2.660031 -0.007318 5 6 0 2.380817 1.764260 -0.030495 6 1 0 3.079792 1.810329 0.816470 7 1 0 2.983037 1.821260 -0.947732 8 1 0 1.744912 2.659995 0.007787 9 13 0 1.323146 0.121277 0.019154 10 13 0 -1.323741 -0.121308 -0.019214 11 6 0 -0.022392 -0.049506 1.703839 12 17 0 2.362800 -1.867893 0.108825 13 17 0 -2.363387 1.867860 -0.108892 14 6 0 0.021801 0.049511 -1.703893 15 1 0 0.823001 0.451349 2.210305 16 1 0 -0.858555 0.503708 2.165802 17 1 0 -0.037187 -1.075123 2.089409 18 1 0 0.857969 -0.503667 -2.165890 19 1 0 -0.823589 -0.451340 -2.210366 20 1 0 0.036573 1.075145 -2.089417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098745 0.000000 3 H 1.099109 1.766887 0.000000 4 H 1.099173 1.774672 1.777016 0.000000 5 C 5.927313 6.526285 6.574074 6.049853 0.000000 6 H 6.574217 7.069235 7.329517 6.629134 1.099108 7 H 6.526107 7.243197 7.068794 6.582147 1.098746 8 H 6.049899 6.582223 6.629187 6.362808 1.099173 9 Al 4.156812 4.815191 4.880431 4.141555 1.954617 10 Al 1.954616 2.565164 2.564065 2.573532 4.156830 11 C 3.362397 3.532977 4.336390 3.565351 3.474632 12 Cl 4.745958 5.412386 5.521213 4.185505 3.634869 13 Cl 3.634887 3.887049 3.813943 4.570995 4.745982 14 C 3.474632 4.423051 3.723971 3.652815 3.362377 15 H 4.464202 4.610020 5.432630 4.603838 3.028483 16 H 3.467386 3.377387 4.380316 3.939318 4.111720 17 H 3.195255 3.247229 4.271516 3.134686 4.289852 18 H 4.111737 5.117519 4.362956 4.010858 3.467343 19 H 3.028486 4.063876 2.980069 3.252923 4.464184 20 H 4.289840 5.170522 4.433963 4.632730 3.195234 6 7 8 9 10 6 H 0.000000 7 H 1.766887 0.000000 8 H 1.777021 1.774668 0.000000 9 Al 2.564062 2.565160 2.573539 0.000000 10 Al 4.880644 4.814982 4.141618 2.658257 0.000000 11 C 3.724238 4.423030 3.652580 2.162823 2.160458 12 Cl 3.813680 3.887269 4.570970 2.246268 4.081365 13 Cl 5.521576 5.412030 4.185595 4.081357 2.246263 14 C 4.336360 3.532675 3.565611 2.160449 2.162823 15 H 2.980387 4.063940 3.252556 2.271616 3.147569 16 H 4.363317 5.117408 4.010566 3.084505 2.319771 17 H 4.434158 5.170590 4.632507 2.750969 2.647881 18 H 4.380131 3.377145 3.939580 2.319776 3.084521 19 H 5.432611 4.609702 4.604107 3.147558 2.271611 20 H 4.271517 3.246811 3.135033 2.647868 2.750945 11 12 13 14 15 11 C 0.000000 12 Cl 3.397019 0.000000 13 Cl 3.527399 6.028275 0.000000 14 C 3.409456 3.527416 3.396990 0.000000 15 H 1.105464 3.487992 4.187869 4.015512 0.000000 16 H 1.103914 4.498086 3.049535 3.994478 1.682959 17 H 1.095798 3.211095 4.347974 3.956945 1.756318 18 H 3.994508 3.049583 4.498057 1.103913 4.479326 19 H 4.015518 4.187881 3.487960 1.105464 4.802961 20 H 3.956907 4.347997 3.211026 1.095798 4.415337 16 17 18 19 20 16 H 0.000000 17 H 1.781345 0.000000 18 H 4.767055 4.385821 0.000000 19 H 4.479306 4.415381 1.682960 0.000000 20 H 4.385737 4.700179 1.781344 1.756322 0.000000 Stoichiometry C4H12Al2Cl2 Framework group C1[X(C4H12Al2Cl2)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.664648 2.450890 0.073052 2 1 0 -2.184899 2.762578 -0.843151 3 1 0 -2.336038 2.671304 0.914891 4 1 0 -0.770688 3.081343 0.180498 5 6 0 1.664676 -2.450876 -0.073041 6 1 0 2.336520 -2.671184 -0.914545 7 1 0 2.184439 -2.762665 0.843407 8 1 0 0.770779 -3.081326 -0.181030 9 13 0 1.209492 -0.550873 -0.015373 10 13 0 -1.209500 0.550880 0.015369 11 6 0 0.050675 0.163243 -1.696142 12 17 0 2.848735 0.983646 0.046713 13 17 0 -2.848735 -0.983641 -0.046711 14 6 0 -0.050691 -0.163271 1.696129 15 1 0 0.699825 -0.555537 -2.229071 16 1 0 -0.905621 -0.051280 -2.204180 17 1 0 0.387081 1.158483 -2.007752 18 1 0 0.905596 0.051213 2.204198 19 1 0 -0.699840 0.555503 2.229064 20 1 0 -0.387123 -1.158518 2.007693 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3328655 0.6011685 0.4959910 Standard basis: LANL2DZ (5D, 7F) There are 92 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. 92 basis functions, 196 primitive gaussians, 92 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 239.3994850732 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1830 NPrTT= 8934 LenC2= 1820 LenP2D= 6804. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 92 RedAO= T NBF= 92 NBsUse= 92 1.00D-06 NBFU= 92 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.80D-02 ExpMax= 4.23D+03 ExpMxC= 1.46D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=10563591. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -193.691986647 A.U. after 15 cycles Convg = 0.3924D-09 -V/T = 2.1282 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1830 NPrTT= 8934 LenC2= 1820 LenP2D= 6804. LDataN: DoStor=T MaxTD1= 4 Len= 56 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000169166 -0.000148837 -0.000025495 2 1 -0.000001540 0.000044451 0.000033059 3 1 -0.000047635 0.000047139 0.000029717 4 1 -0.000045215 0.000009137 -0.000012367 5 6 -0.000169247 0.000148714 0.000024901 6 1 0.000047195 -0.000046834 -0.000029325 7 1 0.000001960 -0.000044474 -0.000032659 8 1 0.000045080 -0.000009161 0.000012074 9 13 -0.000019314 -0.000436081 0.000046749 10 13 0.000020865 0.000435314 -0.000045782 11 6 0.000134765 0.000185934 -0.000250468 12 17 0.000135225 0.000107890 0.000035800 13 17 -0.000136375 -0.000107348 -0.000035929 14 6 -0.000135454 -0.000185152 0.000250170 15 1 -0.000053596 -0.000135183 0.000135236 16 1 0.000007369 -0.000058563 0.000062098 17 1 -0.000051963 0.000023126 0.000048876 18 1 -0.000007136 0.000058279 -0.000061535 19 1 0.000053802 0.000135248 -0.000135456 20 1 0.000052047 -0.000023600 -0.000049667 ------------------------------------------------------------------- Cartesian Forces: Max 0.000436081 RMS 0.000122955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000185800 RMS 0.000055264 Search for a local minimum. Step number 15 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 DE= -2.00D-05 DEPred=-1.90D-06 R= 1.05D+01 SS= 1.41D+00 RLast= 1.40D-01 DXNew= 2.4000D+00 4.1981D-01 Trust test= 1.05D+01 RLast= 1.40D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00080 0.00832 0.01163 0.01694 0.01716 Eigenvalues --- 0.02259 0.02770 0.03105 0.03511 0.03787 Eigenvalues --- 0.04018 0.04172 0.04281 0.04343 0.04627 Eigenvalues --- 0.05038 0.05148 0.05453 0.05456 0.05545 Eigenvalues --- 0.05683 0.06188 0.07234 0.08903 0.10148 Eigenvalues --- 0.10670 0.11124 0.12076 0.13521 0.14850 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16086 Eigenvalues --- 0.16405 0.16693 0.16943 0.17438 0.17760 Eigenvalues --- 0.17917 0.33695 0.33703 0.33703 0.33714 Eigenvalues --- 0.33927 0.33983 0.36740 0.37230 0.37230 Eigenvalues --- 0.37230 0.37234 0.38982 0.39610 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.24621814D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.27108 -3.04324 3.24652 -1.84552 0.37115 Iteration 1 RMS(Cart)= 0.00735863 RMS(Int)= 0.00007182 Iteration 2 RMS(Cart)= 0.00006450 RMS(Int)= 0.00001366 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001366 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.07633 0.00003 -0.00004 0.00015 0.00011 2.07643 R2 2.07701 0.00000 -0.00016 0.00011 -0.00005 2.07697 R3 2.07714 -0.00003 -0.00029 0.00015 -0.00014 2.07699 R4 3.69369 0.00000 0.00049 -0.00044 0.00005 3.69374 R5 2.07701 0.00000 -0.00016 0.00011 -0.00004 2.07697 R6 2.07633 0.00003 -0.00004 0.00015 0.00011 2.07643 R7 2.07714 -0.00003 -0.00029 0.00015 -0.00014 2.07699 R8 3.69369 0.00000 0.00049 -0.00044 0.00005 3.69374 R9 5.02338 -0.00003 0.00115 -0.00058 0.00061 5.02398 R10 4.08714 -0.00001 -0.00027 -0.00119 -0.00146 4.08568 R11 4.24483 -0.00003 0.00032 -0.00043 -0.00010 4.24473 R12 4.08266 0.00001 0.00071 0.00001 0.00072 4.08337 R13 4.08267 0.00001 0.00074 -0.00003 0.00071 4.08338 R14 4.24482 -0.00003 0.00032 -0.00043 -0.00010 4.24472 R15 4.08714 -0.00001 -0.00029 -0.00116 -0.00144 4.08570 R16 6.44294 0.00002 -0.00034 -0.00105 -0.00141 6.44153 R17 2.08902 -0.00004 -0.00001 0.00008 0.00008 2.08910 R18 2.08609 -0.00001 -0.00022 0.00010 -0.00012 2.08598 R19 2.07076 0.00000 0.00006 0.00007 0.00012 2.07088 R20 2.08609 -0.00001 -0.00022 0.00010 -0.00012 2.08597 R21 2.08902 -0.00004 -0.00001 0.00008 0.00008 2.08910 R22 2.07076 0.00000 0.00006 0.00007 0.00012 2.07088 A1 1.86770 0.00002 -0.00009 0.00001 -0.00008 1.86762 A2 1.87958 0.00001 0.00023 -0.00007 0.00016 1.87974 A3 1.94057 -0.00008 -0.00059 -0.00011 -0.00070 1.93987 A4 1.88274 0.00000 0.00057 -0.00002 0.00056 1.88330 A5 1.93883 -0.00002 -0.00018 0.00012 -0.00005 1.93878 A6 1.95093 0.00007 0.00009 0.00006 0.00014 1.95108 A7 1.86770 0.00002 -0.00009 0.00001 -0.00008 1.86762 A8 1.88275 0.00000 0.00057 -0.00002 0.00055 1.88330 A9 1.93883 -0.00002 -0.00018 0.00012 -0.00006 1.93877 A10 1.87957 0.00001 0.00023 -0.00007 0.00016 1.87973 A11 1.94056 -0.00008 -0.00059 -0.00011 -0.00070 1.93986 A12 1.95094 0.00007 0.00009 0.00006 0.00015 1.95109 A13 2.23336 -0.00010 -0.00113 -0.00017 -0.00129 2.23207 A14 2.00733 -0.00003 0.00018 0.00025 0.00044 2.00777 A15 2.08854 -0.00008 0.00170 -0.00074 0.00096 2.08950 A16 1.91092 -0.00008 -0.00121 -0.00038 -0.00159 1.90933 A17 1.96126 0.00019 -0.00057 0.00091 0.00033 1.96160 A18 1.75882 0.00009 -0.00110 0.00048 -0.00063 1.75819 A19 1.85585 0.00012 0.00055 0.00059 0.00115 1.85701 A20 2.23334 -0.00010 -0.00119 -0.00018 -0.00136 2.23198 A21 1.91093 -0.00008 -0.00121 -0.00038 -0.00160 1.90933 A22 2.08857 -0.00008 0.00171 -0.00075 0.00097 2.08953 A23 2.00733 -0.00003 0.00018 0.00025 0.00044 2.00777 A24 1.96126 0.00019 -0.00052 0.00092 0.00039 1.96165 A25 1.85584 0.00012 0.00054 0.00060 0.00115 1.85699 A26 1.75880 0.00009 -0.00110 0.00048 -0.00063 1.75817 A27 1.41550 0.00009 -0.00112 -0.00003 -0.00110 1.41441 A28 2.43046 0.00008 -0.00716 -0.00127 -0.00843 2.42203 A29 1.93519 -0.00004 0.00804 0.00103 0.00907 1.94426 A30 2.57009 0.00003 0.00824 0.00164 0.00985 2.57994 A31 1.46475 -0.00001 0.00341 0.00063 0.00403 1.46878 A32 1.81459 0.00007 -0.00564 -0.00169 -0.00731 1.80728 A33 2.02066 0.00007 0.00246 0.00071 0.00320 2.02386 A34 1.99712 0.00002 -0.00095 -0.00022 -0.00118 1.99595 A35 1.95956 0.00002 0.00145 -0.00046 0.00099 1.96055 A36 1.73197 -0.00001 0.00048 -0.00004 0.00041 1.73238 A37 1.84749 -0.00007 -0.00379 -0.00020 -0.00400 1.84349 A38 1.88764 -0.00005 -0.00008 0.00026 0.00019 1.88783 A39 1.46477 -0.00001 0.00341 0.00063 0.00403 1.46880 A40 2.57008 0.00003 0.00824 0.00164 0.00985 2.57994 A41 1.81458 0.00007 -0.00564 -0.00168 -0.00731 1.80728 A42 2.43049 0.00008 -0.00716 -0.00127 -0.00843 2.42206 A43 1.41550 0.00009 -0.00113 -0.00002 -0.00110 1.41440 A44 1.93516 -0.00004 0.00804 0.00103 0.00908 1.94423 A45 1.99716 0.00002 -0.00092 -0.00022 -0.00114 1.99602 A46 2.02067 0.00007 0.00248 0.00072 0.00322 2.02389 A47 1.95951 0.00002 0.00141 -0.00046 0.00095 1.96046 A48 1.73197 -0.00001 0.00048 -0.00004 0.00041 1.73238 A49 1.88764 -0.00005 -0.00008 0.00026 0.00019 1.88783 A50 1.84749 -0.00007 -0.00379 -0.00020 -0.00400 1.84349 D1 2.01588 0.00000 -0.00922 -0.00238 -0.01160 2.00428 D2 1.02794 0.00004 -0.00810 -0.00186 -0.00996 1.01798 D3 -1.11907 0.00000 -0.00913 -0.00176 -0.01089 -1.12996 D4 3.06613 -0.00002 -0.00919 -0.00203 -0.01123 3.05491 D5 -2.18930 -0.00005 -0.00983 -0.00236 -0.01219 -2.20149 D6 3.10595 0.00000 -0.00871 -0.00184 -0.01055 3.09540 D7 0.95894 -0.00004 -0.00974 -0.00174 -0.01147 0.94746 D8 -1.13904 -0.00007 -0.00980 -0.00201 -0.01181 -1.15086 D9 -0.08529 -0.00001 -0.00916 -0.00226 -0.01142 -0.09671 D10 -1.07323 0.00003 -0.00804 -0.00174 -0.00978 -1.08301 D11 3.06294 0.00000 -0.00907 -0.00164 -0.01070 3.05224 D12 0.96496 -0.00003 -0.00913 -0.00191 -0.01104 0.95392 D13 2.18986 0.00005 0.00966 0.00231 0.01198 2.20183 D14 1.13960 0.00007 0.00962 0.00197 0.01160 1.15119 D15 -0.95839 0.00004 0.00955 0.00170 0.01126 -0.94713 D16 -3.10540 0.00000 0.00854 0.00181 0.01034 -3.09506 D17 -2.01533 0.00000 0.00905 0.00234 0.01138 -2.00394 D18 -3.06559 0.00002 0.00900 0.00200 0.01100 -3.05458 D19 1.11961 0.00000 0.00894 0.00173 0.01067 1.13028 D20 -1.02740 -0.00004 0.00792 0.00183 0.00975 -1.01765 D21 0.08584 0.00001 0.00900 0.00221 0.01121 0.09705 D22 -0.96443 0.00003 0.00895 0.00187 0.01083 -0.95360 D23 -3.06241 0.00000 0.00889 0.00160 0.01049 -3.05192 D24 1.07376 -0.00003 0.00787 0.00170 0.00957 1.08334 D25 3.14158 0.00000 0.00000 0.00001 0.00000 3.14159 D26 -0.00625 -0.00001 -0.00009 -0.00058 -0.00067 -0.00692 D27 0.00625 0.00001 0.00009 0.00058 0.00067 0.00692 D28 -3.14159 0.00000 0.00001 0.00000 0.00000 -3.14159 D29 -0.64096 -0.00007 -0.01413 -0.00267 -0.01679 -0.65775 D30 0.99703 0.00000 -0.01408 -0.00266 -0.01673 0.98029 D31 -2.45023 -0.00003 -0.00910 -0.00237 -0.01147 -2.46171 D32 1.63048 -0.00013 -0.01269 -0.00309 -0.01577 1.61471 D33 -3.01472 -0.00006 -0.01264 -0.00309 -0.01571 -3.03043 D34 -0.17879 -0.00009 -0.00766 -0.00279 -0.01045 -0.18925 D35 1.60923 -0.00003 0.01091 0.00180 0.01270 1.62192 D36 -2.96990 -0.00008 0.01800 0.00287 0.02091 -2.94899 D37 -0.26249 0.00002 0.01004 0.00133 0.01136 -0.25114 D38 -0.67018 0.00004 0.00920 0.00257 0.01176 -0.65842 D39 1.03389 -0.00001 0.01629 0.00365 0.01997 1.05386 D40 -2.54190 0.00009 0.00832 0.00210 0.01042 -2.53148 D41 2.96986 0.00008 -0.01808 -0.00287 -0.02099 2.94887 D42 -1.60929 0.00003 -0.01099 -0.00181 -0.01278 -1.62207 D43 0.26243 -0.00002 -0.01012 -0.00134 -0.01144 0.25099 D44 -1.03390 0.00001 -0.01635 -0.00365 -0.02004 -1.05394 D45 0.67014 -0.00004 -0.00926 -0.00259 -0.01184 0.65830 D46 2.54186 -0.00009 -0.00839 -0.00211 -0.01050 2.53136 D47 -0.99700 0.00000 0.01417 0.00266 0.01683 -0.98018 D48 0.64098 0.00007 0.01421 0.00268 0.01688 0.65786 D49 2.45026 0.00003 0.00917 0.00238 0.01156 2.46182 D50 3.01473 0.00006 0.01272 0.00309 0.01580 3.03053 D51 -1.63047 0.00013 0.01277 0.00310 0.01585 -1.61462 D52 0.17880 0.00009 0.00773 0.00280 0.01053 0.18934 D53 1.14277 -0.00005 -0.00172 -0.00030 -0.00200 1.14077 D54 -3.14159 0.00000 0.00002 0.00000 0.00003 -3.14157 D55 -1.01738 -0.00002 -0.00203 -0.00010 -0.00211 -1.01949 D56 3.14156 0.00000 -0.00001 0.00000 -0.00002 3.14155 D57 -1.14280 0.00005 0.00173 0.00030 0.00201 -1.14079 D58 0.98141 0.00003 -0.00033 0.00020 -0.00013 0.98128 D59 -0.98147 -0.00003 0.00031 -0.00020 0.00012 -0.98135 D60 1.01736 0.00002 0.00206 0.00010 0.00214 1.01950 D61 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 Item Value Threshold Converged? Maximum Force 0.000186 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.029334 0.001800 NO RMS Displacement 0.007367 0.001200 NO Predicted change in Energy=-2.761108D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.379098 -1.766101 0.030407 2 1 0 -2.973769 -1.826866 0.952382 3 1 0 -3.085030 -1.809345 -0.810888 4 1 0 -1.742559 -2.660894 -0.016271 5 6 0 2.378611 1.765976 -0.030474 6 1 0 3.084783 1.808990 0.810630 7 1 0 2.973032 1.826839 -0.952605 8 1 0 1.742186 2.660832 0.016537 9 13 0 1.323237 0.121539 0.020899 10 13 0 -1.323871 -0.121571 -0.020961 11 6 0 -0.023751 -0.048992 1.703458 12 17 0 2.363731 -1.866944 0.114607 13 17 0 -2.364479 1.866846 -0.114683 14 6 0 0.023117 0.049082 -1.703520 15 1 0 0.827920 0.437651 2.213337 16 1 0 -0.852762 0.516051 2.163842 17 1 0 -0.052710 -1.073954 2.090153 18 1 0 0.852129 -0.515902 -2.163973 19 1 0 -0.828555 -0.437530 -2.213426 20 1 0 0.052050 1.074081 -2.090119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098801 0.000000 3 H 1.099085 1.766864 0.000000 4 H 1.099097 1.774759 1.777296 0.000000 5 C 5.925797 6.520927 6.575966 6.048257 0.000000 6 H 6.576019 7.067221 7.334049 6.630751 1.099085 7 H 6.520800 7.234845 7.066968 6.576722 1.098802 8 H 6.048381 6.576889 6.630922 6.361233 1.099097 9 Al 4.155786 4.809179 4.883953 4.140340 1.954642 10 Al 1.954641 2.564682 2.564029 2.573612 4.155875 11 C 3.360837 3.525275 4.334998 3.568445 3.474474 12 Cl 4.744648 5.402997 5.527102 4.184388 3.635846 13 Cl 3.635873 3.892734 3.810286 4.571313 4.744909 14 C 3.474482 4.422027 3.729761 3.648067 3.360827 15 H 4.461689 4.601183 5.431952 4.602118 3.033773 16 H 3.476991 3.384608 4.386286 3.954442 4.101110 17 H 3.183348 3.223971 4.260493 3.132250 4.298090 18 H 4.101113 5.105663 4.359479 3.993247 3.476914 19 H 3.033821 4.068727 2.990095 3.256723 4.461684 20 H 4.298110 5.179565 4.448803 4.633736 3.183353 6 7 8 9 10 6 H 0.000000 7 H 1.766863 0.000000 8 H 1.777298 1.774756 0.000000 9 Al 2.564023 2.564680 2.573625 0.000000 10 Al 4.884142 4.809120 4.140517 2.658577 0.000000 11 C 3.729909 4.422004 3.647929 2.162051 2.160834 12 Cl 3.810099 3.892843 4.571289 2.246213 4.082047 13 Cl 5.527568 5.403030 4.184773 4.082123 2.246209 14 C 4.334978 3.525095 3.568618 2.160829 2.162059 15 H 2.990249 4.068726 3.256432 2.269813 3.151987 16 H 4.359717 5.105595 3.993089 3.079418 2.324192 17 H 4.448866 5.179584 4.633590 2.757579 2.641909 18 H 4.386130 3.384387 3.954549 2.324207 3.079443 19 H 5.431941 4.600989 4.602313 3.151979 2.269817 20 H 4.260506 3.223773 3.132465 2.641902 2.757564 11 12 13 14 15 11 C 0.000000 12 Cl 3.395506 0.000000 13 Cl 3.529176 6.029074 0.000000 14 C 3.408712 3.529195 3.395480 0.000000 15 H 1.105505 3.474843 4.201629 4.017519 0.000000 16 H 1.103851 4.497093 3.049855 3.992707 1.683237 17 H 1.095864 3.220372 4.342106 3.957134 1.753748 18 H 3.992768 3.049948 4.497070 1.103850 4.480032 19 H 4.017543 4.201625 3.474756 1.105504 4.806878 20 H 3.957053 4.342155 3.220316 1.095864 4.418908 16 17 18 19 20 16 H 0.000000 17 H 1.781468 0.000000 18 H 4.764615 4.384945 0.000000 19 H 4.479997 4.419023 1.683237 0.000000 20 H 4.384777 4.701032 1.781467 1.753749 0.000000 Stoichiometry C4H12Al2Cl2 Framework group C1[X(C4H12Al2Cl2)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.661621 2.451939 -0.074430 2 1 0 2.171078 2.766797 0.846809 3 1 0 2.342316 2.670881 -0.909119 4 1 0 0.767828 3.080400 -0.193533 5 6 0 -1.661795 -2.451919 0.074424 6 1 0 -2.342786 -2.670737 0.908904 7 1 0 -2.170978 -2.766797 -0.846961 8 1 0 -0.768101 -3.080455 0.193862 9 13 0 -1.209515 -0.551225 0.015831 10 13 0 1.209509 0.551207 -0.015824 11 6 0 -0.052461 0.166166 1.695426 12 17 0 -2.849588 0.982253 -0.048003 13 17 0 2.849670 -0.982174 0.047993 14 6 0 0.052496 -0.166300 -1.695409 15 1 0 -0.713223 -0.540249 2.230695 16 1 0 0.900112 -0.060904 2.204866 17 1 0 -0.376073 1.166049 2.005953 18 1 0 -0.900056 0.060710 -2.204914 19 1 0 0.713270 0.540084 -2.230704 20 1 0 0.376140 -1.166203 -2.005839 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3329518 0.6011587 0.4959597 Standard basis: LANL2DZ (5D, 7F) There are 92 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. 92 basis functions, 196 primitive gaussians, 92 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 239.4098047955 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1830 NPrTT= 8934 LenC2= 1820 LenP2D= 6804. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 92 RedAO= T NBF= 92 NBsUse= 92 1.00D-06 NBFU= 92 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.80D-02 ExpMax= 4.23D+03 ExpMxC= 1.46D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=10563591. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -193.691996021 A.U. after 15 cycles Convg = 0.3867D-09 -V/T = 2.1282 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1830 NPrTT= 8934 LenC2= 1820 LenP2D= 6804. LDataN: DoStor=T MaxTD1= 4 Len= 56 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000068453 -0.000015774 0.000010801 2 1 0.000000290 0.000002851 0.000014673 3 1 -0.000026322 0.000009499 0.000018661 4 1 -0.000028635 -0.000013124 -0.000011913 5 6 -0.000068752 0.000015981 -0.000010971 6 1 0.000026100 -0.000009304 -0.000018453 7 1 -0.000000125 -0.000002905 -0.000014464 8 1 0.000028476 0.000013039 0.000011624 9 13 -0.000093348 -0.000412138 0.000109336 10 13 0.000094914 0.000411638 -0.000110216 11 6 0.000116675 0.000171317 0.000020627 12 17 0.000140022 0.000116860 -0.000002966 13 17 -0.000140831 -0.000116622 0.000002848 14 6 -0.000117358 -0.000170608 -0.000020028 15 1 -0.000022225 -0.000029209 0.000060509 16 1 -0.000017327 -0.000003947 -0.000002703 17 1 -0.000035058 -0.000059007 -0.000102643 18 1 0.000017773 0.000003568 0.000003699 19 1 0.000022130 0.000029106 -0.000060322 20 1 0.000035148 0.000058778 0.000101902 ------------------------------------------------------------------- Cartesian Forces: Max 0.000412138 RMS 0.000099211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000194351 RMS 0.000050454 Search for a local minimum. Step number 16 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 DE= -9.37D-06 DEPred=-2.76D-06 R= 3.39D+00 SS= 1.41D+00 RLast= 9.49D-02 DXNew= 2.4000D+00 2.8463D-01 Trust test= 3.39D+00 RLast= 9.49D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00062 0.00824 0.01144 0.01694 0.01754 Eigenvalues --- 0.02226 0.02766 0.03099 0.03510 0.03628 Eigenvalues --- 0.03781 0.04018 0.04281 0.04297 0.04589 Eigenvalues --- 0.04627 0.05226 0.05443 0.05453 0.05549 Eigenvalues --- 0.05681 0.06187 0.06754 0.07585 0.10183 Eigenvalues --- 0.10664 0.11152 0.12076 0.13514 0.14559 Eigenvalues --- 0.15591 0.16000 0.16000 0.16000 0.16013 Eigenvalues --- 0.16348 0.16398 0.16693 0.17032 0.17615 Eigenvalues --- 0.17763 0.33672 0.33702 0.33703 0.33703 Eigenvalues --- 0.33904 0.33983 0.36886 0.37219 0.37230 Eigenvalues --- 0.37230 0.37230 0.39333 0.39610 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.17993518D-06. DidBck=F Rises=F RFO-DIIS coefs: 4.07978 -5.29155 3.58487 -1.87528 0.50217 Iteration 1 RMS(Cart)= 0.00701966 RMS(Int)= 0.00007991 Iteration 2 RMS(Cart)= 0.00005388 RMS(Int)= 0.00005634 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005634 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.07643 0.00001 0.00045 -0.00023 0.00022 2.07666 R2 2.07697 0.00000 0.00017 -0.00019 -0.00001 2.07696 R3 2.07699 0.00000 -0.00013 -0.00003 -0.00015 2.07684 R4 3.69374 0.00001 -0.00035 0.00062 0.00027 3.69401 R5 2.07697 0.00000 0.00017 -0.00018 -0.00001 2.07696 R6 2.07643 0.00001 0.00045 -0.00023 0.00022 2.07665 R7 2.07699 0.00000 -0.00013 -0.00003 -0.00015 2.07684 R8 3.69374 0.00001 -0.00035 0.00062 0.00027 3.69401 R9 5.02398 -0.00001 -0.00060 0.00121 0.00048 5.02446 R10 4.08568 -0.00003 -0.00280 -0.00008 -0.00291 4.08278 R11 4.24473 -0.00004 -0.00114 -0.00001 -0.00114 4.24358 R12 4.08337 0.00002 0.00143 0.00094 0.00239 4.08576 R13 4.08338 0.00002 0.00136 0.00104 0.00242 4.08580 R14 4.24472 -0.00004 -0.00113 -0.00001 -0.00114 4.24358 R15 4.08570 -0.00003 -0.00274 -0.00018 -0.00294 4.08276 R16 6.44153 -0.00001 -0.00128 0.00014 -0.00103 6.44050 R17 2.08910 0.00000 -0.00014 0.00011 -0.00003 2.08907 R18 2.08598 0.00001 -0.00006 -0.00001 -0.00006 2.08591 R19 2.07088 0.00002 0.00026 0.00001 0.00026 2.07115 R20 2.08597 0.00001 -0.00006 -0.00001 -0.00006 2.08591 R21 2.08910 0.00000 -0.00015 0.00012 -0.00003 2.08907 R22 2.07088 0.00002 0.00025 0.00001 0.00026 2.07115 A1 1.86762 0.00000 -0.00084 0.00022 -0.00063 1.86699 A2 1.87974 -0.00001 0.00015 -0.00025 -0.00010 1.87964 A3 1.93987 -0.00002 -0.00188 0.00076 -0.00113 1.93874 A4 1.88330 -0.00002 0.00063 -0.00029 0.00034 1.88364 A5 1.93878 0.00000 -0.00006 0.00016 0.00010 1.93888 A6 1.95108 0.00005 0.00197 -0.00061 0.00136 1.95243 A7 1.86762 0.00000 -0.00084 0.00022 -0.00063 1.86699 A8 1.88330 -0.00002 0.00062 -0.00029 0.00033 1.88364 A9 1.93877 0.00000 -0.00006 0.00017 0.00010 1.93887 A10 1.87973 -0.00001 0.00015 -0.00025 -0.00010 1.87963 A11 1.93986 -0.00002 -0.00188 0.00076 -0.00112 1.93874 A12 1.95109 0.00005 0.00196 -0.00061 0.00135 1.95245 A13 2.23207 -0.00009 -0.00264 -0.00082 -0.00345 2.22862 A14 2.00777 -0.00005 0.00031 -0.00013 0.00013 2.00789 A15 2.08950 -0.00011 -0.00206 0.00011 -0.00193 2.08757 A16 1.90933 -0.00004 -0.00294 -0.00059 -0.00350 1.90583 A17 1.96160 0.00019 0.00468 0.00070 0.00536 1.96696 A18 1.75819 0.00013 0.00208 0.00069 0.00279 1.76098 A19 1.85701 0.00010 0.00342 0.00018 0.00352 1.86053 A20 2.23198 -0.00009 -0.00268 -0.00081 -0.00348 2.22850 A21 1.90933 -0.00004 -0.00295 -0.00059 -0.00350 1.90583 A22 2.08953 -0.00011 -0.00207 0.00011 -0.00195 2.08758 A23 2.00777 -0.00005 0.00031 -0.00013 0.00012 2.00789 A24 1.96165 0.00019 0.00473 0.00070 0.00541 1.96706 A25 1.85699 0.00010 0.00343 0.00018 0.00354 1.86053 A26 1.75817 0.00013 0.00209 0.00069 0.00280 1.76097 A27 1.41441 0.00005 0.00019 0.00025 0.00024 1.41465 A28 2.42203 0.00007 -0.00574 -0.00042 -0.00612 2.41591 A29 1.94426 -0.00010 0.00540 0.00019 0.00558 1.94984 A30 2.57994 -0.00001 0.00821 0.00060 0.00889 2.58883 A31 1.46878 -0.00003 0.00278 -0.00011 0.00258 1.47136 A32 1.80728 0.00001 -0.00779 -0.00044 -0.00827 1.79901 A33 2.02386 0.00004 0.00353 0.00054 0.00399 2.02785 A34 1.99595 0.00000 -0.00105 -0.00032 -0.00138 1.99456 A35 1.96055 -0.00006 -0.00180 -0.00015 -0.00197 1.95858 A36 1.73238 0.00000 0.00125 -0.00023 0.00116 1.73354 A37 1.84349 0.00001 -0.00193 -0.00005 -0.00198 1.84151 A38 1.88783 0.00002 0.00016 0.00022 0.00038 1.88821 A39 1.46880 -0.00003 0.00278 -0.00013 0.00256 1.47136 A40 2.57994 -0.00001 0.00821 0.00061 0.00889 2.58882 A41 1.80728 0.00001 -0.00778 -0.00044 -0.00826 1.79901 A42 2.42206 0.00007 -0.00575 -0.00042 -0.00613 2.41593 A43 1.41440 0.00005 0.00021 0.00023 0.00024 1.41464 A44 1.94423 -0.00010 0.00541 0.00018 0.00559 1.94982 A45 1.99602 0.00000 -0.00104 -0.00032 -0.00138 1.99464 A46 2.02389 0.00003 0.00354 0.00053 0.00400 2.02789 A47 1.96046 -0.00006 -0.00181 -0.00015 -0.00198 1.95848 A48 1.73238 0.00000 0.00125 -0.00022 0.00116 1.73354 A49 1.88783 0.00002 0.00016 0.00023 0.00038 1.88821 A50 1.84349 0.00001 -0.00194 -0.00004 -0.00198 1.84151 D1 2.00428 -0.00001 -0.01001 -0.00157 -0.01157 1.99270 D2 1.01798 0.00003 -0.00731 -0.00089 -0.00824 1.00974 D3 -1.12996 0.00001 -0.00778 -0.00069 -0.00846 -1.13842 D4 3.05491 -0.00003 -0.00928 -0.00166 -0.01092 3.04399 D5 -2.20149 -0.00003 -0.01235 -0.00069 -0.01303 -2.21452 D6 3.09540 0.00001 -0.00965 -0.00001 -0.00970 3.08570 D7 0.94746 -0.00001 -0.01012 0.00019 -0.00992 0.93755 D8 -1.15086 -0.00005 -0.01162 -0.00078 -0.01238 -1.16324 D9 -0.09671 -0.00001 -0.01025 -0.00137 -0.01159 -0.10831 D10 -1.08301 0.00002 -0.00755 -0.00068 -0.00827 -1.09127 D11 3.05224 0.00001 -0.00801 -0.00048 -0.00849 3.04376 D12 0.95392 -0.00004 -0.00952 -0.00145 -0.01095 0.94298 D13 2.20183 0.00002 0.01215 0.00070 0.01284 2.21467 D14 1.15119 0.00005 0.01144 0.00076 0.01218 1.16337 D15 -0.94713 0.00001 0.00994 -0.00021 0.00972 -0.93742 D16 -3.09506 -0.00001 0.00947 -0.00001 0.00950 -3.08556 D17 -2.00394 0.00001 0.00982 0.00158 0.01138 -1.99256 D18 -3.05458 0.00003 0.00910 0.00164 0.01072 -3.04386 D19 1.13028 -0.00001 0.00760 0.00066 0.00826 1.13854 D20 -1.01765 -0.00003 0.00713 0.00087 0.00804 -1.00961 D21 0.09705 0.00001 0.01006 0.00137 0.01141 0.10846 D22 -0.95360 0.00004 0.00935 0.00142 0.01075 -0.94285 D23 -3.05192 -0.00001 0.00784 0.00045 0.00829 -3.04363 D24 1.08334 -0.00002 0.00738 0.00066 0.00807 1.09141 D25 3.14159 0.00000 0.00001 -0.00002 -0.00001 3.14158 D26 -0.00692 -0.00002 -0.00211 -0.00085 -0.00296 -0.00988 D27 0.00692 0.00002 0.00211 0.00084 0.00296 0.00988 D28 -3.14159 0.00000 0.00000 0.00001 0.00000 -3.14158 D29 -0.65775 -0.00001 -0.01545 -0.00136 -0.01684 -0.67459 D30 0.98029 0.00004 -0.01283 -0.00139 -0.01432 0.96597 D31 -2.46171 -0.00005 -0.01302 -0.00139 -0.01441 -2.47611 D32 1.61471 -0.00008 -0.01627 -0.00078 -0.01707 1.59764 D33 -3.03043 -0.00003 -0.01365 -0.00080 -0.01455 -3.04499 D34 -0.18925 -0.00012 -0.01384 -0.00081 -0.01464 -0.20389 D35 1.62192 -0.00002 0.00927 0.00112 0.01043 1.63236 D36 -2.94899 -0.00007 0.01752 0.00057 0.01793 -2.93105 D37 -0.25114 -0.00003 0.00828 0.00091 0.00922 -0.24191 D38 -0.65842 0.00008 0.01144 0.00127 0.01277 -0.64564 D39 1.05386 0.00002 0.01969 0.00071 0.02027 1.07413 D40 -2.53148 0.00006 0.01046 0.00105 0.01156 -2.51991 D41 2.94887 0.00007 -0.01755 -0.00059 -0.01799 2.93088 D42 -1.62207 0.00002 -0.00930 -0.00112 -0.01047 -1.63253 D43 0.25099 0.00003 -0.00832 -0.00090 -0.00925 0.24174 D44 -1.05394 -0.00002 -0.01975 -0.00073 -0.02034 -1.07428 D45 0.65830 -0.00008 -0.01150 -0.00126 -0.01282 0.64549 D46 2.53136 -0.00006 -0.01051 -0.00104 -0.01160 2.51976 D47 -0.98018 -0.00004 0.01286 0.00140 0.01436 -0.96582 D48 0.65786 0.00001 0.01550 0.00135 0.01687 0.67473 D49 2.46182 0.00005 0.01306 0.00138 0.01444 2.47626 D50 3.03053 0.00003 0.01369 0.00082 0.01460 3.04513 D51 -1.61462 0.00008 0.01633 0.00077 0.01712 -1.59751 D52 0.18934 0.00012 0.01389 0.00080 0.01469 0.20402 D53 1.14077 -0.00003 -0.00343 0.00015 -0.00340 1.13738 D54 -3.14157 0.00000 0.00001 0.00000 0.00000 -3.14156 D55 -1.01949 -0.00001 -0.00134 0.00023 -0.00120 -1.02070 D56 3.14155 0.00000 -0.00001 0.00000 0.00000 3.14154 D57 -1.14079 0.00003 0.00344 -0.00016 0.00340 -1.13739 D58 0.98128 0.00002 0.00209 0.00008 0.00219 0.98347 D59 -0.98135 -0.00001 -0.00209 -0.00008 -0.00219 -0.98354 D60 1.01950 0.00001 0.00135 -0.00023 0.00121 1.02071 D61 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 Item Value Threshold Converged? Maximum Force 0.000194 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.028540 0.001800 NO RMS Displacement 0.007032 0.001200 NO Predicted change in Energy=-4.626225D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.376413 -1.766072 0.030811 2 1 0 -2.963632 -1.829386 0.957518 3 1 0 -3.089651 -1.807429 -0.804386 4 1 0 -1.740084 -2.660500 -0.023208 5 6 0 2.375967 1.765915 -0.030890 6 1 0 3.089308 1.807112 0.804227 7 1 0 2.963087 1.829219 -0.957661 8 1 0 1.739768 2.660428 0.023270 9 13 0 1.323492 0.119554 0.023642 10 13 0 -1.324139 -0.119582 -0.023712 11 6 0 -0.025092 -0.048598 1.703185 12 17 0 2.371155 -1.864341 0.120150 13 17 0 -2.372011 1.864201 -0.120241 14 6 0 0.024438 0.048730 -1.703232 15 1 0 0.831587 0.424600 2.217275 16 1 0 -0.848468 0.526015 2.161751 17 1 0 -0.067812 -1.073965 2.087919 18 1 0 0.847817 -0.525821 -2.161870 19 1 0 -0.832241 -0.424431 -2.217357 20 1 0 0.067135 1.074138 -2.087860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098919 0.000000 3 H 1.099078 1.766542 0.000000 4 H 1.099015 1.774724 1.777442 0.000000 5 C 5.921474 6.512638 6.575717 6.044426 0.000000 6 H 6.575707 7.062981 7.337034 6.630779 1.099078 7 H 6.512561 7.223524 7.062884 6.568911 1.098918 8 H 6.044577 6.569111 6.630991 6.357971 1.099016 9 Al 4.152701 4.801033 4.886176 4.137195 1.954785 10 Al 1.954784 2.564016 2.564237 2.574737 4.152823 11 C 3.357865 3.515997 4.332772 3.569826 3.473408 12 Cl 4.749425 5.400218 5.538808 4.190072 3.633400 13 Cl 3.633416 3.892835 3.803147 4.569646 4.749835 14 C 3.473398 4.419895 3.735076 3.643616 3.357848 15 H 4.457683 4.590330 5.430331 4.599032 3.039487 16 H 3.482698 3.387036 4.389286 3.965212 4.091699 17 H 3.168650 3.199099 4.246752 3.125771 4.304222 18 H 4.091666 5.094802 4.357629 3.978436 3.482581 19 H 3.039527 4.073888 3.000845 3.261667 4.457674 20 H 4.304240 5.185589 4.462738 4.634258 3.168657 6 7 8 9 10 6 H 0.000000 7 H 1.766541 0.000000 8 H 1.777442 1.774723 0.000000 9 Al 2.564230 2.564017 2.574748 0.000000 10 Al 4.886322 4.801083 4.137414 2.658830 0.000000 11 C 3.735141 4.419900 3.643579 2.160513 2.162113 12 Cl 3.803061 3.892872 4.569636 2.245607 4.089019 13 Cl 5.539305 5.400534 4.190620 4.089160 2.245606 14 C 4.332746 3.515918 3.569892 2.162094 2.160504 15 H 3.000891 4.073876 3.261500 2.268711 3.156788 16 H 4.357770 5.094803 3.978415 3.074757 2.327940 17 H 4.462721 5.185595 4.634201 2.760698 2.635942 18 H 4.389144 3.386842 3.965172 2.327925 3.074759 19 H 5.430313 4.590239 4.599130 3.156767 2.268695 20 H 4.246758 3.199068 3.125842 2.635926 2.760674 11 12 13 14 15 11 C 0.000000 12 Cl 3.397782 0.000000 13 Cl 3.534361 6.037999 0.000000 14 C 3.408166 3.534351 3.397758 0.000000 15 H 1.105489 3.465177 4.218942 4.020341 0.000000 16 H 1.103816 4.499768 3.052771 3.990972 1.684029 17 H 1.096003 3.231930 4.337986 3.954969 1.752527 18 H 3.991035 3.052836 4.499749 1.103816 4.481124 19 H 4.020372 4.218889 3.465057 1.105489 4.811979 20 H 3.954879 4.338027 3.231897 1.096004 4.420461 16 17 18 19 20 16 H 0.000000 17 H 1.781800 0.000000 18 H 4.762083 4.381729 0.000000 19 H 4.481094 4.420594 1.684029 0.000000 20 H 4.381548 4.697840 1.781800 1.752528 0.000000 Stoichiometry C4H12Al2Cl2 Framework group C1[X(C4H12Al2Cl2)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.659759 2.450504 -0.076155 2 1 0 2.159591 2.767415 0.849781 3 1 0 2.349296 2.668617 -0.903765 4 1 0 0.766908 3.078145 -0.205457 5 6 0 -1.660013 -2.450493 0.076141 6 1 0 -2.349698 -2.668494 0.903657 7 1 0 -2.159753 -2.767366 -0.849857 8 1 0 -0.767263 -3.078247 0.205588 9 13 0 -1.210676 -0.548960 0.017387 10 13 0 1.210653 0.548918 -0.017379 11 6 0 -0.054078 0.169739 1.694757 12 17 0 -2.855637 0.978252 -0.049518 13 17 0 2.855775 -0.978121 0.049497 14 6 0 0.054114 -0.169927 -1.694715 15 1 0 -0.725264 -0.524131 2.233421 16 1 0 0.895424 -0.067484 2.205229 17 1 0 -0.365096 1.175138 2.000802 18 1 0 -0.895369 0.067230 -2.205253 19 1 0 0.725313 0.523905 -2.233411 20 1 0 0.365163 -1.175351 -2.000650 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3360823 0.5995004 0.4952120 Standard basis: LANL2DZ (5D, 7F) There are 92 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. 92 basis functions, 196 primitive gaussians, 92 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 239.3927511626 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1830 NPrTT= 8934 LenC2= 1820 LenP2D= 6808. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 92 RedAO= T NBF= 92 NBsUse= 92 1.00D-06 NBFU= 92 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.80D-02 ExpMax= 4.23D+03 ExpMxC= 1.46D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=10563591. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -193.692005832 A.U. after 10 cycles Convg = 0.8080D-09 -V/T = 2.1282 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1830 NPrTT= 8934 LenC2= 1820 LenP2D= 6808. LDataN: DoStor=T MaxTD1= 4 Len= 56 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000085607 0.000074258 0.000090769 2 1 0.000019215 -0.000030196 -0.000004584 3 1 0.000012462 -0.000003373 -0.000015133 4 1 0.000022118 -0.000015157 -0.000020418 5 6 0.000085222 -0.000073906 -0.000089943 6 1 -0.000012627 0.000003548 0.000014963 7 1 -0.000019107 0.000030013 0.000004410 8 1 -0.000022175 0.000015066 0.000020255 9 13 -0.000068802 -0.000103460 0.000142222 10 13 0.000068998 0.000103337 -0.000139667 11 6 0.000077632 0.000016579 0.000070828 12 17 0.000051775 0.000034762 -0.000024259 13 17 -0.000051573 -0.000035042 0.000024320 14 6 -0.000077731 -0.000015685 -0.000072896 15 1 -0.000027402 0.000022331 0.000049727 16 1 0.000002167 0.000024001 -0.000058322 17 1 0.000008619 -0.000023379 -0.000080446 18 1 -0.000002419 -0.000024138 0.000058441 19 1 0.000027850 -0.000022388 -0.000049952 20 1 -0.000008616 0.000022829 0.000079685 ------------------------------------------------------------------- Cartesian Forces: Max 0.000142222 RMS 0.000054703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000066386 RMS 0.000023969 Search for a local minimum. Step number 17 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 DE= -9.81D-06 DEPred=-4.63D-06 R= 2.12D+00 SS= 1.41D+00 RLast= 9.27D-02 DXNew= 2.4000D+00 2.7812D-01 Trust test= 2.12D+00 RLast= 9.27D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00063 0.00817 0.01143 0.01694 0.01776 Eigenvalues --- 0.01972 0.02329 0.02759 0.03093 0.03676 Eigenvalues --- 0.03785 0.04026 0.04240 0.04284 0.04498 Eigenvalues --- 0.04631 0.05298 0.05445 0.05449 0.05553 Eigenvalues --- 0.05724 0.06171 0.06187 0.07922 0.09597 Eigenvalues --- 0.10268 0.10662 0.11175 0.12087 0.13931 Eigenvalues --- 0.15485 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16065 0.16391 0.16693 0.17001 0.17463 Eigenvalues --- 0.17761 0.33690 0.33703 0.33703 0.33706 Eigenvalues --- 0.33904 0.33983 0.36735 0.37230 0.37230 Eigenvalues --- 0.37230 0.37237 0.38516 0.39610 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-3.41140985D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.87509 -2.12089 1.82780 -0.68680 0.10480 Iteration 1 RMS(Cart)= 0.00275559 RMS(Int)= 0.00004022 Iteration 2 RMS(Cart)= 0.00000708 RMS(Int)= 0.00003948 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003948 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.07666 -0.00001 0.00000 0.00001 0.00001 2.07666 R2 2.07696 0.00000 -0.00005 0.00006 0.00001 2.07697 R3 2.07684 0.00003 0.00002 0.00008 0.00010 2.07694 R4 3.69401 0.00000 0.00023 -0.00019 0.00004 3.69404 R5 2.07696 0.00000 -0.00005 0.00006 0.00001 2.07697 R6 2.07665 -0.00001 0.00000 0.00001 0.00001 2.07666 R7 2.07684 0.00003 0.00002 0.00008 0.00010 2.07694 R8 3.69401 0.00000 0.00023 -0.00019 0.00004 3.69404 R9 5.02446 0.00001 0.00038 -0.00022 0.00027 5.02473 R10 4.08278 -0.00003 -0.00135 -0.00082 -0.00215 4.08063 R11 4.24358 -0.00001 -0.00062 0.00014 -0.00048 4.24310 R12 4.08576 0.00003 0.00142 0.00041 0.00182 4.08759 R13 4.08580 0.00002 0.00147 0.00032 0.00178 4.08758 R14 4.24358 -0.00001 -0.00062 0.00014 -0.00048 4.24310 R15 4.08276 -0.00003 -0.00140 -0.00072 -0.00211 4.08065 R16 6.44050 -0.00001 -0.00020 -0.00034 -0.00062 6.43988 R17 2.08907 0.00001 0.00009 -0.00005 0.00004 2.08911 R18 2.08591 -0.00001 0.00003 -0.00013 -0.00010 2.08581 R19 2.07115 -0.00001 0.00013 -0.00009 0.00004 2.07119 R20 2.08591 -0.00001 0.00003 -0.00013 -0.00010 2.08581 R21 2.08907 0.00001 0.00009 -0.00005 0.00004 2.08911 R22 2.07115 -0.00001 0.00013 -0.00009 0.00004 2.07119 A1 1.86699 0.00000 -0.00015 0.00023 0.00008 1.86707 A2 1.87964 -0.00001 -0.00027 0.00012 -0.00015 1.87948 A3 1.93874 0.00004 0.00011 0.00011 0.00022 1.93897 A4 1.88364 0.00000 -0.00017 0.00003 -0.00015 1.88349 A5 1.93888 -0.00001 0.00022 -0.00030 -0.00008 1.93880 A6 1.95243 -0.00002 0.00022 -0.00016 0.00006 1.95250 A7 1.86699 0.00000 -0.00015 0.00023 0.00008 1.86707 A8 1.88364 0.00000 -0.00017 0.00003 -0.00015 1.88349 A9 1.93887 -0.00001 0.00022 -0.00030 -0.00007 1.93880 A10 1.87963 -0.00001 -0.00027 0.00012 -0.00015 1.87948 A11 1.93874 0.00004 0.00011 0.00011 0.00022 1.93896 A12 1.95245 -0.00002 0.00022 -0.00016 0.00006 1.95251 A13 2.22862 -0.00002 -0.00132 0.00014 -0.00120 2.22742 A14 2.00789 -0.00001 0.00009 0.00038 0.00052 2.00841 A15 2.08757 -0.00005 -0.00119 -0.00026 -0.00146 2.08611 A16 1.90583 -0.00001 -0.00137 -0.00021 -0.00160 1.90423 A17 1.96696 0.00007 0.00249 0.00012 0.00263 1.96959 A18 1.76098 0.00005 0.00165 0.00018 0.00180 1.76279 A19 1.86053 0.00002 0.00127 -0.00005 0.00127 1.86180 A20 2.22850 -0.00002 -0.00133 0.00014 -0.00120 2.22730 A21 1.90583 -0.00001 -0.00137 -0.00021 -0.00160 1.90423 A22 2.08758 -0.00005 -0.00119 -0.00027 -0.00147 2.08612 A23 2.00789 -0.00001 0.00009 0.00038 0.00052 2.00841 A24 1.96706 0.00007 0.00251 0.00012 0.00264 1.96971 A25 1.86053 0.00002 0.00127 -0.00005 0.00127 1.86180 A26 1.76097 0.00005 0.00165 0.00018 0.00181 1.76278 A27 1.41465 0.00003 0.00011 0.00044 0.00068 1.41533 A28 2.41591 0.00000 -0.00222 -0.00027 -0.00252 2.41339 A29 1.94984 -0.00005 0.00143 0.00007 0.00151 1.95135 A30 2.58883 0.00001 0.00308 0.00039 0.00342 2.59225 A31 1.47136 -0.00003 0.00060 -0.00026 0.00042 1.47178 A32 1.79901 -0.00001 -0.00339 -0.00012 -0.00347 1.79554 A33 2.02785 0.00003 0.00151 0.00056 0.00212 2.02997 A34 1.99456 -0.00002 -0.00077 -0.00038 -0.00113 1.99343 A35 1.95858 -0.00004 -0.00135 -0.00005 -0.00138 1.95720 A36 1.73354 0.00000 0.00038 -0.00017 0.00012 1.73367 A37 1.84151 0.00001 -0.00016 -0.00010 -0.00025 1.84126 A38 1.88821 0.00004 0.00061 0.00013 0.00074 1.88895 A39 1.47136 -0.00003 0.00059 -0.00025 0.00042 1.47178 A40 2.58882 0.00001 0.00309 0.00038 0.00342 2.59224 A41 1.79901 -0.00001 -0.00339 -0.00011 -0.00346 1.79555 A42 2.41593 0.00000 -0.00222 -0.00028 -0.00253 2.41340 A43 1.41464 0.00003 0.00010 0.00046 0.00069 1.41533 A44 1.94982 -0.00005 0.00143 0.00007 0.00152 1.95133 A45 1.99464 -0.00002 -0.00078 -0.00038 -0.00114 1.99350 A46 2.02789 0.00003 0.00151 0.00056 0.00212 2.03001 A47 1.95848 -0.00004 -0.00135 -0.00004 -0.00138 1.95710 A48 1.73354 0.00000 0.00038 -0.00017 0.00012 1.73367 A49 1.88821 0.00004 0.00061 0.00013 0.00074 1.88895 A50 1.84151 0.00001 -0.00015 -0.00010 -0.00025 1.84126 D1 1.99270 -0.00002 -0.00481 -0.00099 -0.00581 1.98690 D2 1.00974 -0.00001 -0.00337 -0.00059 -0.00393 1.00581 D3 -1.13842 0.00001 -0.00297 -0.00012 -0.00310 -1.14152 D4 3.04399 -0.00002 -0.00439 -0.00050 -0.00491 3.03908 D5 -2.21452 0.00000 -0.00477 -0.00083 -0.00561 -2.22013 D6 3.08570 0.00001 -0.00334 -0.00043 -0.00373 3.08197 D7 0.93755 0.00003 -0.00293 0.00004 -0.00290 0.93464 D8 -1.16324 0.00000 -0.00436 -0.00034 -0.00471 -1.16795 D9 -0.10831 -0.00002 -0.00469 -0.00111 -0.00581 -0.11411 D10 -1.09127 -0.00001 -0.00325 -0.00071 -0.00393 -1.09520 D11 3.04376 0.00001 -0.00285 -0.00024 -0.00310 3.04066 D12 0.94298 -0.00002 -0.00427 -0.00062 -0.00491 0.93807 D13 2.21467 0.00000 0.00471 0.00080 0.00552 2.22019 D14 1.16337 0.00000 0.00428 0.00034 0.00463 1.16800 D15 -0.93742 -0.00003 0.00285 -0.00004 0.00282 -0.93459 D16 -3.08556 -0.00001 0.00326 0.00042 0.00365 -3.08191 D17 -1.99256 0.00002 0.00475 0.00096 0.00572 -1.98684 D18 -3.04386 0.00002 0.00432 0.00050 0.00483 -3.03903 D19 1.13854 -0.00001 0.00289 0.00012 0.00302 1.14156 D20 -1.00961 0.00001 0.00330 0.00058 0.00385 -1.00576 D21 0.10846 0.00002 0.00463 0.00108 0.00572 0.11418 D22 -0.94285 0.00002 0.00420 0.00062 0.00483 -0.93802 D23 -3.04363 -0.00001 0.00277 0.00024 0.00302 -3.04061 D24 1.09141 0.00001 0.00318 0.00070 0.00385 1.09526 D25 3.14158 0.00000 -0.00001 0.00002 0.00001 3.14159 D26 -0.00988 -0.00003 -0.00176 -0.00080 -0.00257 -0.01245 D27 0.00988 0.00003 0.00176 0.00081 0.00257 0.01245 D28 -3.14158 0.00000 0.00000 -0.00001 0.00000 -3.14159 D29 -0.67459 0.00000 -0.00582 -0.00013 -0.00594 -0.68052 D30 0.96597 0.00003 -0.00501 0.00014 -0.00479 0.96118 D31 -2.47611 -0.00002 -0.00563 -0.00018 -0.00582 -2.48194 D32 1.59764 -0.00002 -0.00600 -0.00008 -0.00607 1.59157 D33 -3.04499 0.00000 -0.00519 0.00018 -0.00493 -3.04991 D34 -0.20389 -0.00004 -0.00581 -0.00014 -0.00596 -0.20985 D35 1.63236 0.00000 0.00371 -0.00016 0.00352 1.63588 D36 -2.93105 -0.00005 0.00566 -0.00082 0.00493 -2.92613 D37 -0.24191 -0.00003 0.00282 -0.00024 0.00256 -0.23935 D38 -0.64564 0.00005 0.00525 0.00035 0.00557 -0.64008 D39 1.07413 0.00000 0.00720 -0.00031 0.00698 1.08110 D40 -2.51991 0.00002 0.00436 0.00027 0.00461 -2.51531 D41 2.93088 0.00005 -0.00568 0.00085 -0.00493 2.92595 D42 -1.63253 0.00000 -0.00371 0.00016 -0.00352 -1.63605 D43 0.24174 0.00003 -0.00282 0.00024 -0.00256 0.23918 D44 -1.07428 0.00000 -0.00723 0.00034 -0.00698 -1.08127 D45 0.64549 -0.00005 -0.00526 -0.00035 -0.00557 0.63991 D46 2.51976 -0.00002 -0.00437 -0.00027 -0.00461 2.51514 D47 -0.96582 -0.00003 0.00502 -0.00016 0.00478 -0.96104 D48 0.67473 0.00000 0.00582 0.00013 0.00594 0.68067 D49 2.47626 0.00002 0.00563 0.00018 0.00583 2.48209 D50 3.04513 0.00000 0.00521 -0.00020 0.00492 3.05005 D51 -1.59751 0.00002 0.00601 0.00008 0.00608 -1.59143 D52 0.20402 0.00004 0.00582 0.00014 0.00597 0.20999 D53 1.13738 0.00000 -0.00103 0.00011 -0.00084 1.13653 D54 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D55 -1.02070 0.00000 -0.00015 0.00027 0.00017 -1.02053 D56 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D57 -1.13739 0.00000 0.00103 -0.00011 0.00084 -1.13655 D58 0.98347 0.00000 0.00088 0.00016 0.00102 0.98449 D59 -0.98354 0.00000 -0.00088 -0.00016 -0.00101 -0.98456 D60 1.02071 0.00000 0.00015 -0.00027 -0.00017 1.02053 D61 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.010393 0.001800 NO RMS Displacement 0.002757 0.001200 NO Predicted change in Energy=-1.003820D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.375759 -1.765681 0.031153 2 1 0 -2.959753 -1.830427 0.959803 3 1 0 -3.091783 -1.806402 -0.801695 4 1 0 -1.739334 -2.659907 -0.026099 5 6 0 2.375316 1.765525 -0.031213 6 1 0 3.091381 1.806123 0.801605 7 1 0 2.959278 1.830223 -0.959887 8 1 0 1.739016 2.659835 0.026095 9 13 0 1.323608 0.118715 0.025255 10 13 0 -1.324255 -0.118742 -0.025319 11 6 0 -0.025509 -0.048400 1.703007 12 17 0 2.375014 -1.862905 0.121894 13 17 0 -2.375893 1.862756 -0.121971 14 6 0 0.024856 0.048535 -1.703078 15 1 0 0.832429 0.420200 2.219252 16 1 0 -0.847060 0.529749 2.160269 17 1 0 -0.073309 -1.074080 2.086366 18 1 0 0.846412 -0.529554 -2.160407 19 1 0 -0.833078 -0.420030 -2.219360 20 1 0 0.072634 1.074253 -2.086338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098924 0.000000 3 H 1.099084 1.766603 0.000000 4 H 1.099069 1.774672 1.777396 0.000000 5 C 5.919967 6.509680 6.575825 6.042749 0.000000 6 H 6.575789 7.061568 7.338421 6.630711 1.099084 7 H 6.509632 7.219453 7.061545 6.565835 1.098924 8 H 6.042896 6.566026 6.630922 6.356202 1.099069 9 Al 4.151662 4.797887 4.887290 4.135818 1.954804 10 Al 1.954804 2.564213 2.564198 2.574842 4.151785 11 C 3.356758 3.512515 4.331991 3.570290 3.473011 12 Cl 4.752634 5.400267 5.544554 4.193445 3.631659 13 Cl 3.631666 3.892394 3.799637 4.568246 4.753069 14 C 3.473022 4.419199 3.737207 3.641467 3.356762 15 H 4.456267 4.586085 5.429854 4.598111 3.042202 16 H 3.484115 3.387480 4.389717 3.968660 4.088208 17 H 3.162829 3.189477 4.241271 3.122979 4.306189 18 H 4.088193 5.090665 4.357272 3.972375 3.484020 19 H 3.042277 4.076647 3.005586 3.263241 4.456279 20 H 4.306231 5.187631 4.467887 4.633764 3.162868 6 7 8 9 10 6 H 0.000000 7 H 1.766603 0.000000 8 H 1.777395 1.774671 0.000000 9 Al 2.564193 2.564212 2.574851 0.000000 10 Al 4.887408 4.797973 4.136032 2.658970 0.000000 11 C 3.737216 4.419184 3.641445 2.159374 2.163054 12 Cl 3.799600 3.892405 4.568244 2.245354 4.092478 13 Cl 5.545024 5.400668 4.194011 4.092635 2.245354 14 C 4.331990 3.512490 3.570333 2.163058 2.159388 15 H 3.005557 4.076589 3.263097 2.268429 3.159089 16 H 4.357341 5.090660 3.972374 3.072301 2.329174 17 H 4.467823 5.187603 4.633720 2.760854 2.633772 18 H 4.389623 3.387329 3.968593 2.329182 3.072322 19 H 5.429859 4.586053 4.598185 3.159088 2.268446 20 H 4.241307 3.189529 3.123023 2.633784 2.760858 11 12 13 14 15 11 C 0.000000 12 Cl 3.399245 0.000000 13 Cl 3.536575 6.042445 0.000000 14 C 3.407837 3.536576 3.399248 0.000000 15 H 1.105509 3.462810 4.225591 4.021813 0.000000 16 H 1.103762 4.501281 3.053335 3.989643 1.684091 17 H 1.096024 3.236616 4.336318 3.953453 1.752396 18 H 3.989702 3.053416 4.501289 1.103762 4.481477 19 H 4.021846 4.225543 3.462720 1.105509 4.814683 20 H 3.953368 4.336375 3.236627 1.096025 4.420767 16 17 18 19 20 16 H 0.000000 17 H 1.782252 0.000000 18 H 4.760064 4.379210 0.000000 19 H 4.481454 4.420895 1.684089 0.000000 20 H 4.379041 4.695540 1.782250 1.752396 0.000000 Stoichiometry C4H12Al2Cl2 Framework group C1[X(C4H12Al2Cl2)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.660189 2.449290 -0.076356 2 1 0 2.155989 2.767028 0.851468 3 1 0 2.353061 2.667106 -0.901263 4 1 0 0.767740 3.076728 -0.209810 5 6 0 -1.660453 -2.449284 0.076355 6 1 0 -2.353403 -2.666999 0.901222 7 1 0 -2.156238 -2.766968 -0.851495 8 1 0 -0.768095 -3.076838 0.209870 9 13 0 -1.211332 -0.547651 0.018543 10 13 0 1.211305 0.547602 -0.018535 11 6 0 -0.054582 0.170780 1.694456 12 17 0 -2.858489 0.976745 -0.050077 13 17 0 2.858639 -0.976602 0.050065 14 6 0 0.054614 -0.170979 -1.694442 15 1 0 -0.729125 -0.518441 2.234935 16 1 0 0.894012 -0.070480 2.204605 17 1 0 -0.360680 1.178368 1.998333 18 1 0 -0.893963 0.070218 -2.204653 19 1 0 0.729165 0.518205 -2.234956 20 1 0 0.360740 -1.178589 -1.998217 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3377451 0.5986250 0.4948153 Standard basis: LANL2DZ (5D, 7F) There are 92 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. 92 basis functions, 196 primitive gaussians, 92 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 239.3819838418 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1830 NPrTT= 8934 LenC2= 1820 LenP2D= 6808. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 92 RedAO= T NBF= 92 NBsUse= 92 1.00D-06 NBFU= 92 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=10563591. SCF Done: E(RB3LYP) = -193.692007718 A.U. after 9 cycles Convg = 0.5695D-09 -V/T = 2.1282 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1830 NPrTT= 8934 LenC2= 1820 LenP2D= 6808. LDataN: DoStor=T MaxTD1= 4 Len= 56 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000049519 0.000014223 0.000070039 2 1 0.000013357 -0.000012444 -0.000010393 3 1 0.000009751 0.000002537 -0.000006842 4 1 0.000009557 0.000001365 -0.000015174 5 6 0.000049183 -0.000014024 -0.000070056 6 1 -0.000009658 -0.000002492 0.000006875 7 1 -0.000013372 0.000012471 0.000010458 8 1 -0.000009614 -0.000001371 0.000015019 9 13 -0.000011010 0.000004341 0.000108183 10 13 0.000010997 -0.000004358 -0.000110726 11 6 0.000107254 -0.000001667 0.000026522 12 17 -0.000000680 -0.000014488 -0.000022104 13 17 0.000001183 0.000014290 0.000022028 14 6 -0.000107351 0.000001868 -0.000024911 15 1 -0.000022412 -0.000001409 0.000048855 16 1 -0.000028481 -0.000001335 -0.000063623 17 1 0.000013817 0.000006896 -0.000007167 18 1 0.000028930 0.000001147 0.000064218 19 1 0.000021871 0.000001217 -0.000048260 20 1 -0.000013804 -0.000006768 0.000007058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000110726 RMS 0.000037193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000031906 RMS 0.000013125 Search for a local minimum. Step number 18 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 DE= -1.89D-06 DEPred=-1.00D-06 R= 1.88D+00 SS= 1.41D+00 RLast= 3.60D-02 DXNew= 2.4000D+00 1.0791D-01 Trust test= 1.88D+00 RLast= 3.60D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00058 0.00815 0.01096 0.01365 0.01694 Eigenvalues --- 0.01820 0.02372 0.02756 0.03091 0.03744 Eigenvalues --- 0.03788 0.04031 0.04228 0.04284 0.04509 Eigenvalues --- 0.04632 0.05157 0.05427 0.05445 0.05553 Eigenvalues --- 0.05695 0.06187 0.06296 0.08282 0.08415 Eigenvalues --- 0.10474 0.10661 0.11180 0.12091 0.13815 Eigenvalues --- 0.14796 0.15960 0.15996 0.16000 0.16000 Eigenvalues --- 0.16000 0.16389 0.16693 0.16999 0.17387 Eigenvalues --- 0.17757 0.33566 0.33701 0.33703 0.33703 Eigenvalues --- 0.33800 0.33983 0.36338 0.37206 0.37230 Eigenvalues --- 0.37230 0.37230 0.38047 0.39610 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.11097776D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.54000 -0.71942 0.28820 -0.18533 0.07655 Iteration 1 RMS(Cart)= 0.00057048 RMS(Int)= 0.00001574 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00001574 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.07666 -0.00002 -0.00001 -0.00005 -0.00006 2.07660 R2 2.07697 0.00000 0.00002 -0.00002 0.00000 2.07697 R3 2.07694 0.00001 0.00006 -0.00002 0.00005 2.07699 R4 3.69404 0.00001 -0.00002 0.00009 0.00007 3.69411 R5 2.07697 0.00000 0.00002 -0.00002 0.00000 2.07697 R6 2.07666 -0.00002 -0.00001 -0.00005 -0.00006 2.07660 R7 2.07694 0.00001 0.00006 -0.00002 0.00005 2.07699 R8 3.69404 0.00001 -0.00002 0.00009 0.00007 3.69411 R9 5.02473 0.00000 0.00004 0.00004 0.00004 5.02477 R10 4.08063 -0.00002 -0.00071 -0.00048 -0.00119 4.07944 R11 4.24310 0.00001 -0.00010 0.00004 -0.00007 4.24304 R12 4.08759 0.00002 0.00059 0.00069 0.00129 4.08887 R13 4.08758 0.00003 0.00056 0.00075 0.00131 4.08889 R14 4.24310 0.00001 -0.00010 0.00004 -0.00007 4.24304 R15 4.08065 -0.00002 -0.00068 -0.00054 -0.00122 4.07943 R16 6.43988 0.00000 -0.00018 0.00023 0.00009 6.43997 R17 2.08911 0.00000 0.00000 0.00003 0.00003 2.08914 R18 2.08581 -0.00001 -0.00005 0.00002 -0.00003 2.08578 R19 2.07119 -0.00001 -0.00002 0.00000 -0.00002 2.07117 R20 2.08581 -0.00001 -0.00005 0.00002 -0.00003 2.08578 R21 2.08911 0.00001 0.00000 0.00003 0.00003 2.08914 R22 2.07119 -0.00001 -0.00002 0.00000 -0.00002 2.07117 A1 1.86707 0.00000 0.00010 0.00004 0.00013 1.86721 A2 1.87948 0.00000 -0.00004 0.00003 -0.00001 1.87947 A3 1.93897 0.00002 0.00019 0.00012 0.00031 1.93927 A4 1.88349 0.00000 -0.00010 -0.00004 -0.00014 1.88335 A5 1.93880 -0.00001 -0.00008 -0.00005 -0.00014 1.93867 A6 1.95250 -0.00002 -0.00006 -0.00009 -0.00015 1.95235 A7 1.86707 0.00000 0.00010 0.00004 0.00013 1.86721 A8 1.88349 0.00000 -0.00010 -0.00004 -0.00014 1.88335 A9 1.93880 -0.00001 -0.00008 -0.00005 -0.00013 1.93866 A10 1.87948 0.00000 -0.00004 0.00003 -0.00001 1.87947 A11 1.93896 0.00002 0.00019 0.00012 0.00031 1.93927 A12 1.95251 -0.00002 -0.00006 -0.00009 -0.00015 1.95236 A13 2.22742 0.00000 -0.00021 -0.00017 -0.00039 2.22704 A14 2.00841 0.00000 0.00022 0.00012 0.00032 2.00872 A15 2.08611 0.00000 -0.00059 0.00010 -0.00049 2.08561 A16 1.90423 0.00000 -0.00039 -0.00028 -0.00067 1.90356 A17 1.96959 0.00000 0.00080 0.00007 0.00086 1.97045 A18 1.76279 0.00001 0.00065 0.00022 0.00088 1.76367 A19 1.86180 -0.00001 0.00027 -0.00017 0.00008 1.86188 A20 2.22730 0.00000 -0.00021 -0.00017 -0.00037 2.22693 A21 1.90423 0.00000 -0.00040 -0.00028 -0.00067 1.90356 A22 2.08612 0.00000 -0.00060 0.00010 -0.00050 2.08562 A23 2.00841 0.00000 0.00022 0.00011 0.00032 2.00872 A24 1.96971 0.00000 0.00080 0.00006 0.00085 1.97056 A25 1.86180 -0.00001 0.00027 -0.00017 0.00008 1.86188 A26 1.76278 0.00001 0.00065 0.00022 0.00088 1.76366 A27 1.41533 0.00002 0.00045 0.00043 0.00082 1.41615 A28 2.41339 -0.00002 -0.00005 -0.00010 -0.00014 2.41324 A29 1.95135 0.00000 -0.00036 0.00002 -0.00035 1.95100 A30 2.59225 0.00002 0.00021 0.00024 0.00047 2.59272 A31 1.47178 -0.00003 -0.00030 -0.00049 -0.00081 1.47096 A32 1.79554 0.00000 -0.00038 0.00000 -0.00039 1.79515 A33 2.02997 0.00003 0.00050 0.00049 0.00097 2.03094 A34 1.99343 -0.00003 -0.00032 -0.00048 -0.00081 1.99262 A35 1.95720 0.00000 -0.00050 -0.00001 -0.00052 1.95668 A36 1.73367 0.00000 -0.00009 0.00017 0.00013 1.73379 A37 1.84126 -0.00001 0.00027 -0.00007 0.00019 1.84146 A38 1.88895 0.00002 0.00024 -0.00008 0.00015 1.88911 A39 1.47178 -0.00003 -0.00029 -0.00050 -0.00082 1.47096 A40 2.59224 0.00002 0.00020 0.00025 0.00047 2.59271 A41 1.79555 0.00000 -0.00037 0.00000 -0.00039 1.79516 A42 2.41340 -0.00002 -0.00005 -0.00010 -0.00014 2.41326 A43 1.41533 0.00002 0.00046 0.00042 0.00082 1.41615 A44 1.95133 0.00000 -0.00036 0.00002 -0.00034 1.95099 A45 1.99350 -0.00003 -0.00032 -0.00049 -0.00082 1.99268 A46 2.03001 0.00003 0.00050 0.00048 0.00096 2.03097 A47 1.95710 0.00000 -0.00050 -0.00001 -0.00051 1.95659 A48 1.73367 0.00001 -0.00009 0.00017 0.00013 1.73379 A49 1.88895 0.00002 0.00024 -0.00008 0.00015 1.88911 A50 1.84126 -0.00001 0.00027 -0.00007 0.00019 1.84146 D1 1.98690 -0.00002 -0.00094 -0.00081 -0.00175 1.98515 D2 1.00581 0.00000 -0.00041 -0.00041 -0.00083 1.00497 D3 -1.14152 0.00001 0.00003 0.00000 0.00004 -1.14148 D4 3.03908 -0.00001 -0.00059 -0.00050 -0.00109 3.03799 D5 -2.22013 -0.00001 -0.00075 -0.00073 -0.00147 -2.22160 D6 3.08197 0.00001 -0.00022 -0.00033 -0.00055 3.08141 D7 0.93464 0.00002 0.00023 0.00009 0.00032 0.93496 D8 -1.16795 0.00000 -0.00040 -0.00042 -0.00081 -1.16876 D9 -0.11411 -0.00002 -0.00098 -0.00087 -0.00185 -0.11596 D10 -1.09520 -0.00001 -0.00045 -0.00048 -0.00093 -1.09613 D11 3.04066 0.00000 0.00000 -0.00006 -0.00006 3.04060 D12 0.93807 -0.00001 -0.00063 -0.00057 -0.00119 0.93688 D13 2.22019 0.00001 0.00074 0.00073 0.00146 2.22165 D14 1.16800 0.00000 0.00039 0.00041 0.00080 1.16880 D15 -0.93459 -0.00002 -0.00023 -0.00010 -0.00033 -0.93493 D16 -3.08191 -0.00001 0.00021 0.00032 0.00054 -3.08137 D17 -1.98684 0.00002 0.00093 0.00082 0.00174 -1.98510 D18 -3.03903 0.00001 0.00059 0.00050 0.00108 -3.03795 D19 1.14156 -0.00001 -0.00004 -0.00002 -0.00005 1.14151 D20 -1.00576 0.00000 0.00041 0.00040 0.00082 -1.00494 D21 0.11418 0.00002 0.00096 0.00088 0.00184 0.11601 D22 -0.93802 0.00001 0.00062 0.00056 0.00117 -0.93684 D23 -3.04061 -0.00001 0.00000 0.00005 0.00004 -3.04057 D24 1.09526 0.00001 0.00044 0.00046 0.00091 1.09618 D25 3.14159 0.00000 0.00001 -0.00001 0.00000 3.14158 D26 -0.01245 -0.00002 -0.00092 -0.00078 -0.00170 -0.01415 D27 0.01245 0.00002 0.00093 0.00078 0.00170 0.01415 D28 -3.14159 0.00000 0.00000 0.00001 0.00000 -3.14158 D29 -0.68052 -0.00001 -0.00026 -0.00021 -0.00048 -0.68100 D30 0.96118 0.00002 0.00013 0.00054 0.00064 0.96182 D31 -2.48194 0.00000 -0.00073 -0.00029 -0.00102 -2.48295 D32 1.59157 0.00000 -0.00037 0.00016 -0.00022 1.59135 D33 -3.04991 0.00003 0.00002 0.00091 0.00090 -3.04902 D34 -0.20985 0.00001 -0.00084 0.00008 -0.00076 -0.21061 D35 1.63588 0.00001 -0.00015 -0.00017 -0.00031 1.63557 D36 -2.92613 -0.00002 -0.00068 -0.00062 -0.00134 -2.92747 D37 -0.23935 0.00000 -0.00034 0.00002 -0.00031 -0.23966 D38 -0.64008 0.00001 0.00068 0.00003 0.00072 -0.63936 D39 1.08110 -0.00002 0.00015 -0.00043 -0.00032 1.08079 D40 -2.51531 0.00000 0.00049 0.00021 0.00072 -2.51459 D41 2.92595 0.00002 0.00069 0.00061 0.00135 2.92730 D42 -1.63605 -0.00001 0.00016 0.00018 0.00033 -1.63573 D43 0.23918 0.00000 0.00035 -0.00001 0.00033 0.23951 D44 -1.08127 0.00002 -0.00014 0.00042 0.00032 -1.08095 D45 0.63991 -0.00001 -0.00067 -0.00002 -0.00070 0.63921 D46 2.51514 0.00000 -0.00049 -0.00021 -0.00070 2.51444 D47 -0.96104 -0.00002 -0.00015 -0.00054 -0.00066 -0.96169 D48 0.68067 0.00001 0.00025 0.00020 0.00046 0.68112 D49 2.48209 0.00000 0.00072 0.00028 0.00099 2.48308 D50 3.05005 -0.00003 -0.00003 -0.00090 -0.00091 3.04915 D51 -1.59143 0.00000 0.00037 -0.00017 0.00020 -1.59122 D52 0.20999 -0.00001 0.00084 -0.00009 0.00074 0.21074 D53 1.13653 0.00000 0.00000 -0.00022 -0.00026 1.13628 D54 -3.14156 0.00000 0.00000 0.00000 -0.00001 -3.14157 D55 -1.02053 0.00000 0.00033 0.00028 0.00059 -1.01994 D56 3.14154 0.00000 0.00000 0.00000 0.00000 3.14155 D57 -1.13655 0.00000 0.00000 0.00022 0.00025 -1.13630 D58 0.98449 0.00000 0.00034 0.00050 0.00085 0.98533 D59 -0.98456 0.00000 -0.00034 -0.00050 -0.00084 -0.98540 D60 1.02053 0.00000 -0.00034 -0.00028 -0.00060 1.01994 D61 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.002108 0.001800 NO RMS Displacement 0.000570 0.001200 YES Predicted change in Energy=-3.226385D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.375751 -1.765318 0.031345 2 1 0 -2.959077 -1.830321 0.960359 3 1 0 -3.092226 -1.806076 -0.801115 4 1 0 -1.739231 -2.659468 -0.026509 5 6 0 2.375295 1.765177 -0.031417 6 1 0 3.091806 1.805832 0.801016 7 1 0 2.958594 1.830132 -0.960452 8 1 0 1.738884 2.659403 0.026481 9 13 0 1.323644 0.118322 0.026009 10 13 0 -1.324282 -0.118347 -0.026077 11 6 0 -0.025412 -0.048366 1.703042 12 17 0 2.376130 -1.862729 0.121761 13 17 0 -2.376980 1.862590 -0.121847 14 6 0 0.024766 0.048485 -1.703097 15 1 0 0.832047 0.420154 2.220184 16 1 0 -0.847474 0.529662 2.159501 17 1 0 -0.073602 -1.074208 2.085888 18 1 0 0.846834 -0.529490 -2.159613 19 1 0 -0.832688 -0.420008 -2.220271 20 1 0 0.072935 1.074361 -2.085857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098892 0.000000 3 H 1.099084 1.766666 0.000000 4 H 1.099095 1.774661 1.777326 0.000000 5 C 5.919525 6.508975 6.575718 6.042089 0.000000 6 H 6.575690 7.061175 7.338594 6.630432 1.099084 7 H 6.508930 7.218536 7.061149 6.564931 1.098892 8 H 6.042219 6.565104 6.630614 6.355351 1.099095 9 Al 4.151343 4.797074 4.887468 4.135224 1.954841 10 Al 1.954840 2.564462 2.564126 2.574778 4.151453 11 C 3.356574 3.511884 4.331939 3.570207 3.472849 12 Cl 4.753739 5.400808 5.545973 4.194397 3.631139 13 Cl 3.631141 3.891991 3.798959 4.567803 4.754134 14 C 3.472845 4.418963 3.737460 3.640830 3.356566 15 H 4.456150 4.585239 5.429941 4.598170 3.043093 16 H 3.483047 3.386197 4.388603 3.967925 4.088137 17 H 3.162068 3.188180 4.240579 3.122433 4.306064 18 H 4.088108 5.090320 4.357910 3.971734 3.482945 19 H 3.043136 4.077612 3.006775 3.263371 4.456150 20 H 4.306087 5.187457 4.468302 4.633178 3.162090 6 7 8 9 10 6 H 0.000000 7 H 1.766665 0.000000 8 H 1.777326 1.774660 0.000000 9 Al 2.564123 2.564462 2.574785 0.000000 10 Al 4.887574 4.797151 4.135413 2.658991 0.000000 11 C 3.737479 4.418965 3.640826 2.158744 2.163749 12 Cl 3.798937 3.892001 4.567804 2.245319 4.093626 13 Cl 5.546398 5.401172 4.194908 4.093770 2.245318 14 C 4.331926 3.511856 3.570229 2.163739 2.158740 15 H 3.006769 4.077584 3.263269 2.268739 3.159972 16 H 4.357984 5.090333 3.971753 3.071603 2.328951 17 H 4.468259 5.187446 4.633154 2.759986 2.634059 18 H 4.388502 3.386050 3.967845 2.328938 3.071606 19 H 5.429935 4.585204 4.598222 3.159959 2.268733 20 H 4.240598 3.188221 3.122453 2.634058 2.759974 11 12 13 14 15 11 C 0.000000 12 Cl 3.399966 0.000000 13 Cl 3.537208 6.043955 0.000000 14 C 3.407885 3.537196 3.399958 0.000000 15 H 1.105524 3.463976 4.226534 4.022682 0.000000 16 H 1.103747 4.501949 3.052972 3.988985 1.684181 17 H 1.096014 3.237398 4.336407 3.953040 1.752528 18 H 3.989035 3.053021 4.501945 1.103747 4.481592 19 H 4.022710 4.226472 3.463881 1.105524 4.816103 20 H 3.952966 4.336448 3.237394 1.096014 4.421111 16 17 18 19 20 16 H 0.000000 17 H 1.782329 0.000000 18 H 4.758911 4.378150 0.000000 19 H 4.481573 4.421221 1.684180 0.000000 20 H 4.378003 4.694814 1.782329 1.752529 0.000000 Stoichiometry C4H12Al2Cl2 Framework group C1[X(C4H12Al2Cl2)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.660327 2.448947 -0.076043 2 1 0 2.155399 2.766693 0.852130 3 1 0 2.353602 2.666994 -0.900549 4 1 0 0.767841 3.076255 -0.210075 5 6 0 -1.660564 -2.448944 0.076035 6 1 0 -2.353907 -2.666908 0.900506 7 1 0 -2.155624 -2.766637 -0.852161 8 1 0 -0.768159 -3.076356 0.210115 9 13 0 -1.211525 -0.547224 0.019241 10 13 0 1.211498 0.547178 -0.019234 11 6 0 -0.054665 0.170664 1.694499 12 17 0 -2.859463 0.976239 -0.050186 13 17 0 2.859599 -0.976108 0.050169 14 6 0 0.054692 -0.170841 -1.694467 15 1 0 -0.728825 -0.518273 2.235846 16 1 0 0.894396 -0.070397 2.203841 17 1 0 -0.360419 1.178491 1.997890 18 1 0 -0.894355 0.070163 -2.203862 19 1 0 0.728858 0.518067 -2.235844 20 1 0 0.360474 -1.178687 -1.997770 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3382432 0.5983271 0.4946811 Standard basis: LANL2DZ (5D, 7F) There are 92 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. 92 basis functions, 196 primitive gaussians, 92 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 239.3759718940 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1830 NPrTT= 8934 LenC2= 1820 LenP2D= 6808. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 92 RedAO= T NBF= 92 NBsUse= 92 1.00D-06 NBFU= 92 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=10563591. SCF Done: E(RB3LYP) = -193.692008408 A.U. after 9 cycles Convg = 0.2614D-09 -V/T = 2.1282 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1830 NPrTT= 8934 LenC2= 1820 LenP2D= 6808. LDataN: DoStor=T MaxTD1= 4 Len= 56 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003550 -0.000007806 0.000038002 2 1 0.000004165 -0.000001166 -0.000001958 3 1 -0.000001634 0.000006189 -0.000000451 4 1 0.000001002 0.000004904 -0.000008638 5 6 0.000003276 0.000007985 -0.000037891 6 1 0.000001567 -0.000006153 0.000000433 7 1 -0.000004119 0.000001119 0.000001915 8 1 -0.000001024 -0.000004930 0.000008634 9 13 0.000023523 0.000037759 0.000077067 10 13 -0.000023814 -0.000037906 -0.000075855 11 6 0.000117224 -0.000014006 -0.000016790 12 17 -0.000021544 -0.000022703 -0.000015407 13 17 0.000022016 0.000022674 0.000015436 14 6 -0.000117049 0.000014303 0.000015907 15 1 -0.000032963 -0.000008036 0.000050276 16 1 -0.000027261 -0.000005644 -0.000052888 17 1 0.000007834 0.000012552 0.000021592 18 1 0.000027152 0.000005648 0.000052872 19 1 0.000033071 0.000008029 -0.000050280 20 1 -0.000007871 -0.000012811 -0.000021974 ------------------------------------------------------------------- Cartesian Forces: Max 0.000117224 RMS 0.000033105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000033010 RMS 0.000012892 Search for a local minimum. Step number 19 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 DE= -6.90D-07 DEPred=-3.23D-07 R= 2.14D+00 Trust test= 2.14D+00 RLast= 8.19D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00057 0.00397 0.00815 0.01333 0.01694 Eigenvalues --- 0.01867 0.02391 0.02755 0.03090 0.03381 Eigenvalues --- 0.03789 0.04033 0.04142 0.04285 0.04458 Eigenvalues --- 0.04632 0.05166 0.05397 0.05446 0.05552 Eigenvalues --- 0.05737 0.06188 0.06679 0.07747 0.08267 Eigenvalues --- 0.10662 0.11106 0.11180 0.12093 0.13856 Eigenvalues --- 0.15119 0.15974 0.16000 0.16000 0.16000 Eigenvalues --- 0.16030 0.16390 0.16694 0.17030 0.17411 Eigenvalues --- 0.17755 0.33627 0.33695 0.33703 0.33703 Eigenvalues --- 0.33799 0.33983 0.36270 0.37230 0.37230 Eigenvalues --- 0.37230 0.37241 0.38014 0.39610 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-1.41895826D-07. DidBck=F Rises=F RFO-DIIS coefs: 4.50015 -3.99601 0.31534 0.50413 -0.32360 Iteration 1 RMS(Cart)= 0.00169883 RMS(Int)= 0.00002370 Iteration 2 RMS(Cart)= 0.00000326 RMS(Int)= 0.00002345 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002345 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.07660 0.00000 -0.00022 0.00008 -0.00015 2.07646 R2 2.07697 0.00000 -0.00002 0.00003 0.00002 2.07698 R3 2.07699 0.00000 0.00010 -0.00003 0.00008 2.07707 R4 3.69411 0.00000 0.00019 -0.00012 0.00007 3.69418 R5 2.07697 0.00000 -0.00001 0.00003 0.00002 2.07698 R6 2.07660 0.00000 -0.00022 0.00008 -0.00014 2.07646 R7 2.07699 0.00000 0.00010 -0.00003 0.00008 2.07707 R8 3.69411 0.00000 0.00019 -0.00012 0.00007 3.69418 R9 5.02477 0.00000 0.00012 0.00017 0.00035 5.02512 R10 4.07944 -0.00002 -0.00305 -0.00078 -0.00382 4.07562 R11 4.24304 0.00001 0.00018 -0.00003 0.00014 4.24318 R12 4.08887 0.00002 0.00340 0.00049 0.00389 4.09276 R13 4.08889 0.00002 0.00351 0.00035 0.00385 4.09275 R14 4.24304 0.00001 0.00017 -0.00003 0.00014 4.24318 R15 4.07943 -0.00002 -0.00317 -0.00061 -0.00378 4.07565 R16 6.43997 0.00000 0.00036 -0.00048 -0.00017 6.43980 R17 2.08914 -0.00001 0.00010 -0.00007 0.00003 2.08917 R18 2.08578 0.00000 -0.00008 -0.00002 -0.00010 2.08568 R19 2.07117 0.00000 -0.00010 0.00004 -0.00006 2.07111 R20 2.08578 0.00000 -0.00007 -0.00002 -0.00010 2.08568 R21 2.08914 -0.00001 0.00011 -0.00008 0.00003 2.08917 R22 2.07117 0.00000 -0.00009 0.00004 -0.00006 2.07111 A1 1.86721 0.00000 0.00052 -0.00018 0.00034 1.86755 A2 1.87947 0.00000 0.00011 0.00000 0.00011 1.87959 A3 1.93927 0.00000 0.00094 -0.00024 0.00070 1.93997 A4 1.88335 0.00000 -0.00031 0.00007 -0.00023 1.88312 A5 1.93867 -0.00001 -0.00047 0.00000 -0.00047 1.93819 A6 1.95235 -0.00001 -0.00075 0.00033 -0.00043 1.95192 A7 1.86721 0.00000 0.00052 -0.00017 0.00034 1.86755 A8 1.88335 0.00000 -0.00030 0.00007 -0.00023 1.88312 A9 1.93866 -0.00001 -0.00047 0.00000 -0.00047 1.93820 A10 1.87947 0.00000 0.00011 0.00000 0.00012 1.87959 A11 1.93927 0.00000 0.00094 -0.00024 0.00070 1.93997 A12 1.95236 -0.00001 -0.00076 0.00033 -0.00043 1.95192 A13 2.22704 0.00000 -0.00055 0.00015 -0.00042 2.22662 A14 2.00872 0.00001 0.00098 0.00046 0.00146 2.01019 A15 2.08561 0.00002 -0.00035 -0.00009 -0.00044 2.08517 A16 1.90356 -0.00001 -0.00142 -0.00022 -0.00166 1.90190 A17 1.97045 -0.00002 0.00085 -0.00007 0.00079 1.97124 A18 1.76367 -0.00001 0.00147 0.00013 0.00158 1.76525 A19 1.86188 -0.00001 -0.00061 -0.00020 -0.00077 1.86110 A20 2.22693 0.00000 -0.00052 0.00015 -0.00038 2.22655 A21 1.90356 0.00000 -0.00142 -0.00022 -0.00166 1.90190 A22 2.08562 0.00002 -0.00035 -0.00009 -0.00045 2.08517 A23 2.00872 0.00001 0.00098 0.00046 0.00146 2.01019 A24 1.97056 -0.00002 0.00082 -0.00008 0.00075 1.97131 A25 1.86188 -0.00001 -0.00060 -0.00020 -0.00077 1.86111 A26 1.76366 -0.00001 0.00147 0.00013 0.00159 1.76525 A27 1.41615 0.00002 0.00215 0.00065 0.00289 1.41904 A28 2.41324 -0.00003 -0.00087 -0.00019 -0.00108 2.41217 A29 1.95100 0.00002 -0.00003 0.00005 0.00002 1.95103 A30 2.59272 0.00003 0.00154 0.00035 0.00186 2.59458 A31 1.47096 -0.00002 -0.00222 -0.00064 -0.00283 1.46814 A32 1.79515 0.00000 -0.00052 -0.00013 -0.00062 1.79453 A33 2.03094 0.00003 0.00266 0.00071 0.00340 2.03434 A34 1.99262 -0.00003 -0.00240 -0.00058 -0.00298 1.98964 A35 1.95668 0.00001 -0.00045 -0.00005 -0.00050 1.95618 A36 1.73379 0.00000 0.00031 -0.00020 0.00006 1.73385 A37 1.84146 -0.00002 -0.00014 0.00016 0.00002 1.84148 A38 1.88911 0.00001 0.00016 -0.00003 0.00013 1.88924 A39 1.47096 -0.00002 -0.00224 -0.00061 -0.00282 1.46814 A40 2.59271 0.00003 0.00155 0.00034 0.00185 2.59457 A41 1.79516 0.00000 -0.00052 -0.00012 -0.00062 1.79454 A42 2.41326 -0.00003 -0.00087 -0.00020 -0.00108 2.41218 A43 1.41615 0.00002 0.00212 0.00068 0.00289 1.41905 A44 1.95099 0.00002 -0.00003 0.00005 0.00003 1.95102 A45 1.99268 -0.00003 -0.00242 -0.00058 -0.00300 1.98968 A46 2.03097 0.00003 0.00264 0.00071 0.00339 2.03436 A47 1.95659 0.00001 -0.00042 -0.00004 -0.00046 1.95613 A48 1.73379 0.00000 0.00031 -0.00020 0.00005 1.73385 A49 1.88911 0.00001 0.00016 -0.00004 0.00013 1.88923 A50 1.84146 -0.00002 -0.00013 0.00015 0.00002 1.84148 D1 1.98515 -0.00001 -0.00491 -0.00091 -0.00583 1.97932 D2 1.00497 0.00000 -0.00271 -0.00044 -0.00313 1.00185 D3 -1.14148 0.00001 -0.00032 0.00010 -0.00022 -1.14170 D4 3.03799 0.00000 -0.00305 -0.00044 -0.00349 3.03449 D5 -2.22160 -0.00001 -0.00396 -0.00129 -0.00525 -2.22685 D6 3.08141 0.00000 -0.00175 -0.00082 -0.00255 3.07886 D7 0.93496 0.00001 0.00063 -0.00028 0.00036 0.93532 D8 -1.16876 0.00000 -0.00209 -0.00082 -0.00292 -1.17168 D9 -0.11596 -0.00002 -0.00519 -0.00097 -0.00617 -0.12213 D10 -1.09613 -0.00001 -0.00298 -0.00050 -0.00347 -1.09960 D11 3.04060 0.00001 -0.00060 0.00004 -0.00056 3.04004 D12 0.93688 0.00000 -0.00332 -0.00050 -0.00383 0.93304 D13 2.22165 0.00001 0.00394 0.00125 0.00520 2.22685 D14 1.16880 0.00000 0.00205 0.00082 0.00287 1.17167 D15 -0.93493 -0.00001 -0.00068 0.00028 -0.00040 -0.93533 D16 -3.08137 0.00000 0.00170 0.00082 0.00251 -3.07886 D17 -1.98510 0.00001 0.00490 0.00088 0.00578 -1.97932 D18 -3.03795 0.00000 0.00301 0.00044 0.00345 -3.03450 D19 1.14151 -0.00001 0.00028 -0.00010 0.00018 1.14169 D20 -1.00494 0.00000 0.00266 0.00044 0.00309 -1.00185 D21 0.11601 0.00002 0.00517 0.00094 0.00611 0.12213 D22 -0.93684 0.00000 0.00328 0.00050 0.00379 -0.93305 D23 -3.04057 -0.00001 0.00055 -0.00004 0.00052 -3.04005 D24 1.09618 0.00001 0.00293 0.00050 0.00342 1.09960 D25 3.14158 0.00000 -0.00002 0.00003 0.00001 3.14159 D26 -0.01415 -0.00002 -0.00437 -0.00094 -0.00530 -0.01946 D27 0.01415 0.00002 0.00436 0.00095 0.00531 0.01946 D28 -3.14158 0.00000 0.00001 -0.00002 0.00000 -3.14159 D29 -0.68100 -0.00002 -0.00112 0.00022 -0.00088 -0.68188 D30 0.96182 0.00001 0.00179 0.00066 0.00249 0.96431 D31 -2.48295 0.00000 -0.00178 -0.00019 -0.00198 -2.48493 D32 1.59135 0.00000 0.00022 0.00051 0.00074 1.59209 D33 -3.04902 0.00003 0.00313 0.00095 0.00411 -3.04490 D34 -0.21061 0.00002 -0.00044 0.00009 -0.00036 -0.21096 D35 1.63557 0.00001 -0.00060 -0.00043 -0.00105 1.63452 D36 -2.92747 -0.00001 -0.00361 -0.00177 -0.00532 -2.93279 D37 -0.23966 0.00001 -0.00033 -0.00027 -0.00062 -0.24028 D38 -0.63936 0.00000 0.00125 -0.00003 0.00119 -0.63817 D39 1.08079 -0.00002 -0.00177 -0.00137 -0.00308 1.07771 D40 -2.51459 0.00000 0.00151 0.00013 0.00162 -2.51297 D41 2.92730 0.00001 0.00362 0.00182 0.00537 2.93268 D42 -1.63573 -0.00001 0.00064 0.00044 0.00110 -1.63462 D43 0.23951 -0.00001 0.00038 0.00028 0.00067 0.24018 D44 -1.08095 0.00002 0.00177 0.00142 0.00313 -1.07782 D45 0.63921 0.00000 -0.00121 0.00004 -0.00114 0.63806 D46 2.51444 0.00000 -0.00147 -0.00012 -0.00157 2.51287 D47 -0.96169 -0.00001 -0.00182 -0.00070 -0.00255 -0.96424 D48 0.68112 0.00002 0.00107 -0.00022 0.00083 0.68195 D49 2.48308 0.00000 0.00173 0.00019 0.00193 2.48501 D50 3.04915 -0.00003 -0.00314 -0.00099 -0.00417 3.04498 D51 -1.59122 0.00000 -0.00026 -0.00052 -0.00079 -1.59202 D52 0.21074 -0.00002 0.00040 -0.00010 0.00031 0.21104 D53 1.13628 0.00000 -0.00051 0.00019 -0.00027 1.13601 D54 -3.14157 0.00000 -0.00002 0.00000 -0.00002 -3.14159 D55 -1.01994 0.00000 0.00151 0.00073 0.00227 -1.01766 D56 3.14155 0.00000 0.00001 0.00000 0.00001 3.14156 D57 -1.13630 0.00000 0.00050 -0.00019 0.00026 -1.13604 D58 0.98533 0.00001 0.00203 0.00054 0.00256 0.98789 D59 -0.98540 0.00000 -0.00202 -0.00054 -0.00254 -0.98794 D60 1.01994 0.00000 -0.00153 -0.00073 -0.00229 1.01765 D61 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.005958 0.001800 NO RMS Displacement 0.001699 0.001200 NO Predicted change in Energy=-3.092624D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.375865 -1.764887 0.031917 2 1 0 -2.956733 -1.830594 0.962330 3 1 0 -3.094202 -1.805273 -0.798966 4 1 0 -1.739248 -2.658864 -0.028266 5 6 0 2.375365 1.764789 -0.031974 6 1 0 3.093701 1.805126 0.798911 7 1 0 2.956241 1.830449 -0.962386 8 1 0 1.738815 2.658815 0.028202 9 13 0 1.323730 0.117985 0.028326 10 13 0 -1.324348 -0.118007 -0.028388 11 6 0 -0.025069 -0.048442 1.702990 12 17 0 2.377238 -1.862744 0.121220 13 17 0 -2.378001 1.862641 -0.121290 14 6 0 0.024449 0.048513 -1.703065 15 1 0 0.830392 0.420233 2.223328 16 1 0 -0.848950 0.529171 2.156563 17 1 0 -0.074226 -1.074414 2.085281 18 1 0 0.848338 -0.529062 -2.156673 19 1 0 -0.831003 -0.420154 -2.223423 20 1 0 0.073586 1.074505 -2.085304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098815 0.000000 3 H 1.099093 1.766835 0.000000 4 H 1.099136 1.774706 1.777216 0.000000 5 C 5.919196 6.507433 6.576457 6.041421 0.000000 6 H 6.576430 7.060660 7.340186 6.630900 1.099092 7 H 6.507414 7.216026 7.060668 6.563089 1.098815 8 H 6.041502 6.563197 6.631013 6.354355 1.099136 9 Al 4.151171 4.794964 4.888911 4.134722 1.954875 10 Al 1.954875 2.564986 2.563794 2.574509 4.151242 11 C 3.356325 3.509886 4.331953 3.570709 3.472750 12 Cl 4.754949 5.399976 5.548576 4.195428 3.630767 13 Cl 3.630762 3.892190 3.798128 4.567348 4.755212 14 C 3.472764 4.418463 3.738970 3.639433 3.356331 15 H 4.456133 4.582428 5.430430 4.599301 3.046500 16 H 3.479698 3.381927 4.384740 3.966066 4.088112 17 H 3.160791 3.184599 4.239492 3.122477 4.306314 18 H 4.088114 5.089276 4.360700 3.970111 3.479642 19 H 3.046549 4.081310 3.011594 3.264268 4.456145 20 H 4.306342 5.187534 4.470197 4.632043 3.160830 6 7 8 9 10 6 H 0.000000 7 H 1.766835 0.000000 8 H 1.777215 1.774706 0.000000 9 Al 2.563795 2.564983 2.574512 0.000000 10 Al 4.888969 4.795026 4.134841 2.659177 0.000000 11 C 3.738957 4.418447 3.639429 2.156723 2.165787 12 Cl 3.798138 3.892188 4.567355 2.245395 4.094902 13 Cl 5.548838 5.400242 4.195762 4.094999 2.245392 14 C 4.331961 3.509887 3.570716 2.165796 2.156740 15 H 3.011555 4.081265 3.264209 2.269972 3.162725 16 H 4.360708 5.089268 3.970117 3.069040 2.327843 17 H 4.470152 5.187508 4.632029 2.758108 2.635358 18 H 4.384696 3.381844 3.966003 2.327850 3.069060 19 H 5.430440 4.582428 4.599329 3.162727 2.269992 20 H 4.239528 3.184666 3.122488 2.635379 2.758117 11 12 13 14 15 11 C 0.000000 12 Cl 3.400701 0.000000 13 Cl 3.537871 6.045627 0.000000 14 C 3.407795 3.537871 3.400712 0.000000 15 H 1.105541 3.467504 4.227477 4.025455 0.000000 16 H 1.103696 4.502463 3.050370 3.986300 1.684195 17 H 1.095985 3.238622 4.336200 3.952501 1.752530 18 H 3.986331 3.050416 4.502476 1.103696 4.481729 19 H 4.025472 4.227437 3.467466 1.105540 4.820797 20 H 3.952457 4.336242 3.238640 1.095984 4.423250 16 17 18 19 20 16 H 0.000000 17 H 1.782349 0.000000 18 H 4.754435 4.375237 0.000000 19 H 4.481721 4.423313 1.684193 0.000000 20 H 4.375146 4.693984 1.782347 1.752531 0.000000 Stoichiometry C4H12Al2Cl2 Framework group C1[X(C4H12Al2Cl2)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.660412 2.448749 0.074982 2 1 0 -2.152870 2.766292 -0.854558 3 1 0 -2.355487 2.667374 0.897831 4 1 0 -0.767936 3.075673 0.211192 5 6 0 1.660567 -2.448749 -0.074986 6 1 0 2.355658 -2.667328 -0.897832 7 1 0 2.153048 -2.766251 0.854557 8 1 0 0.768138 -3.075741 -0.211192 9 13 0 1.211753 -0.546846 -0.021427 10 13 0 -1.211735 0.546814 0.021420 11 6 0 0.054992 0.170296 -1.694468 12 17 0 2.860543 0.975688 0.050524 13 17 0 -2.860635 -0.975597 -0.050517 14 6 0 -0.055006 -0.170417 1.694467 15 1 0 0.727283 -0.518056 -2.238910 16 1 0 -0.895776 -0.070010 -2.200865 17 1 0 0.359916 1.178449 -1.997506 18 1 0 0.895756 0.069848 2.200896 19 1 0 -0.727293 0.517924 2.238929 20 1 0 -0.359954 -1.178577 1.997453 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3386866 0.5980090 0.4945242 Standard basis: LANL2DZ (5D, 7F) There are 92 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. 92 basis functions, 196 primitive gaussians, 92 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 239.3686475390 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1830 NPrTT= 8934 LenC2= 1820 LenP2D= 6806. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 92 RedAO= T NBF= 92 NBsUse= 92 1.00D-06 NBFU= 92 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=10563591. SCF Done: E(RB3LYP) = -193.692010073 A.U. after 13 cycles Convg = 0.4329D-09 -V/T = 2.1282 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1830 NPrTT= 8934 LenC2= 1820 LenP2D= 6806. LDataN: DoStor=T MaxTD1= 4 Len= 56 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000083796 -0.000032156 -0.000048418 2 1 -0.000013367 0.000016310 0.000016148 3 1 -0.000024516 0.000002628 0.000018787 4 1 -0.000019884 0.000005297 0.000009721 5 6 -0.000083894 0.000032277 0.000047662 6 1 0.000024616 -0.000002711 -0.000018585 7 1 0.000013310 -0.000016183 -0.000015902 8 1 0.000019899 -0.000005264 -0.000009683 9 13 0.000064123 0.000040625 0.000004395 10 13 -0.000063895 -0.000041147 -0.000007339 11 6 0.000109605 -0.000029627 -0.000049442 12 17 -0.000043820 -0.000015397 -0.000002415 13 17 0.000043987 0.000015910 0.000002352 14 6 -0.000109816 0.000029156 0.000051599 15 1 -0.000026016 -0.000001207 0.000033790 16 1 -0.000037005 0.000002990 -0.000013680 17 1 -0.000008463 0.000002300 0.000033652 18 1 0.000037427 -0.000002998 0.000014100 19 1 0.000025415 0.000001138 -0.000033252 20 1 0.000008496 -0.000001943 -0.000033491 ------------------------------------------------------------------- Cartesian Forces: Max 0.000109816 RMS 0.000036773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000039925 RMS 0.000014972 Search for a local minimum. Step number 20 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 DE= -1.66D-06 DEPred=-3.09D-07 R= 5.38D+00 SS= 1.41D+00 RLast= 2.67D-02 DXNew= 2.4000D+00 8.0058D-02 Trust test= 5.38D+00 RLast= 2.67D-02 DXMaxT set to 1.43D+00 ITU= 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00056 0.00194 0.00815 0.01320 0.01694 Eigenvalues --- 0.01932 0.02270 0.02750 0.03032 0.03086 Eigenvalues --- 0.03791 0.04036 0.04126 0.04286 0.04419 Eigenvalues --- 0.04631 0.05225 0.05392 0.05449 0.05550 Eigenvalues --- 0.05809 0.06190 0.06410 0.07587 0.08190 Eigenvalues --- 0.10383 0.10665 0.11169 0.12095 0.14095 Eigenvalues --- 0.15244 0.15972 0.16000 0.16000 0.16000 Eigenvalues --- 0.16391 0.16694 0.16838 0.17204 0.17556 Eigenvalues --- 0.17752 0.33687 0.33703 0.33703 0.33790 Eigenvalues --- 0.33860 0.33983 0.36387 0.37230 0.37230 Eigenvalues --- 0.37230 0.37407 0.38168 0.39610 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-1.12842762D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.24285 -2.34883 0.65018 0.58955 -0.13375 Iteration 1 RMS(Cart)= 0.00154866 RMS(Int)= 0.00000450 Iteration 2 RMS(Cart)= 0.00000266 RMS(Int)= 0.00000329 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000329 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.07646 0.00002 -0.00009 0.00008 -0.00001 2.07645 R2 2.07698 0.00000 0.00001 0.00001 0.00002 2.07700 R3 2.07707 -0.00002 -0.00003 -0.00002 -0.00004 2.07702 R4 3.69418 -0.00001 0.00003 -0.00007 -0.00004 3.69414 R5 2.07698 0.00000 0.00001 0.00001 0.00002 2.07700 R6 2.07646 0.00002 -0.00009 0.00008 -0.00001 2.07645 R7 2.07707 -0.00002 -0.00003 -0.00002 -0.00004 2.07702 R8 3.69418 -0.00001 0.00002 -0.00006 -0.00004 3.69414 R9 5.02512 -0.00001 0.00033 -0.00005 0.00029 5.02540 R10 4.07562 0.00000 -0.00284 -0.00022 -0.00306 4.07255 R11 4.24318 -0.00001 0.00032 -0.00011 0.00021 4.24339 R12 4.09276 0.00000 0.00290 0.00025 0.00314 4.09590 R13 4.09275 0.00001 0.00285 0.00034 0.00318 4.09593 R14 4.24318 -0.00001 0.00031 -0.00010 0.00021 4.24338 R15 4.07565 -0.00001 -0.00278 -0.00034 -0.00312 4.07253 R16 6.43980 0.00001 -0.00016 0.00006 -0.00011 6.43969 R17 2.08917 0.00000 -0.00001 0.00001 -0.00001 2.08916 R18 2.08568 0.00002 -0.00005 0.00009 0.00004 2.08573 R19 2.07111 0.00001 -0.00003 0.00001 -0.00002 2.07110 R20 2.08568 0.00002 -0.00005 0.00009 0.00004 2.08573 R21 2.08917 0.00000 -0.00001 0.00001 -0.00001 2.08916 R22 2.07111 0.00001 -0.00003 0.00002 -0.00001 2.07110 A1 1.86755 -0.00001 0.00016 -0.00019 -0.00003 1.86752 A2 1.87959 0.00000 0.00021 -0.00011 0.00010 1.87969 A3 1.93997 -0.00003 0.00028 -0.00026 0.00001 1.93998 A4 1.88312 -0.00001 -0.00002 0.00005 0.00003 1.88315 A5 1.93819 0.00002 -0.00039 0.00023 -0.00016 1.93804 A6 1.95192 0.00002 -0.00021 0.00026 0.00005 1.95197 A7 1.86755 -0.00001 0.00016 -0.00019 -0.00003 1.86752 A8 1.88312 -0.00001 -0.00002 0.00005 0.00003 1.88315 A9 1.93820 0.00002 -0.00039 0.00023 -0.00016 1.93804 A10 1.87959 0.00000 0.00021 -0.00011 0.00010 1.87969 A11 1.93997 -0.00003 0.00028 -0.00026 0.00002 1.93998 A12 1.95192 0.00002 -0.00021 0.00026 0.00004 1.95197 A13 2.22662 0.00001 -0.00001 -0.00002 -0.00003 2.22660 A14 2.01019 0.00001 0.00125 0.00014 0.00139 2.01158 A15 2.08517 0.00003 0.00040 0.00006 0.00046 2.08562 A16 1.90190 -0.00001 -0.00106 -0.00015 -0.00121 1.90069 A17 1.97124 -0.00004 -0.00046 -0.00005 -0.00051 1.97073 A18 1.76525 -0.00003 0.00055 0.00005 0.00060 1.76585 A19 1.86110 -0.00002 -0.00116 -0.00013 -0.00128 1.85982 A20 2.22655 0.00001 0.00002 -0.00001 0.00001 2.22656 A21 1.90190 -0.00001 -0.00106 -0.00015 -0.00121 1.90069 A22 2.08517 0.00003 0.00040 0.00006 0.00046 2.08562 A23 2.01019 0.00001 0.00125 0.00014 0.00139 2.01158 A24 1.97131 -0.00004 -0.00049 -0.00006 -0.00055 1.97076 A25 1.86111 -0.00002 -0.00116 -0.00013 -0.00128 1.85983 A26 1.76525 -0.00003 0.00055 0.00005 0.00060 1.76585 A27 1.41904 0.00001 0.00240 0.00033 0.00274 1.42178 A28 2.41217 -0.00002 -0.00085 0.00003 -0.00082 2.41134 A29 1.95103 0.00003 0.00047 -0.00022 0.00025 1.95127 A30 2.59458 0.00002 0.00142 -0.00012 0.00129 2.59587 A31 1.46814 -0.00001 -0.00246 -0.00036 -0.00282 1.46532 A32 1.79453 0.00000 0.00013 -0.00004 0.00010 1.79463 A33 2.03434 0.00002 0.00272 0.00023 0.00296 2.03730 A34 1.98964 -0.00002 -0.00248 -0.00028 -0.00276 1.98688 A35 1.95618 0.00002 0.00032 -0.00018 0.00014 1.95632 A36 1.73385 0.00000 0.00003 -0.00010 -0.00008 1.73377 A37 1.84148 -0.00002 -0.00034 0.00033 -0.00002 1.84146 A38 1.88924 -0.00001 -0.00029 0.00005 -0.00025 1.88899 A39 1.46814 -0.00001 -0.00245 -0.00038 -0.00283 1.46531 A40 2.59457 0.00002 0.00141 -0.00011 0.00129 2.59586 A41 1.79454 0.00000 0.00014 -0.00005 0.00009 1.79464 A42 2.41218 -0.00002 -0.00085 0.00003 -0.00082 2.41135 A43 1.41905 0.00001 0.00241 0.00031 0.00273 1.42178 A44 1.95102 0.00003 0.00047 -0.00023 0.00024 1.95126 A45 1.98968 -0.00002 -0.00249 -0.00029 -0.00278 1.98690 A46 2.03436 0.00002 0.00271 0.00022 0.00294 2.03730 A47 1.95613 0.00002 0.00035 -0.00018 0.00017 1.95630 A48 1.73385 0.00000 0.00003 -0.00010 -0.00007 1.73377 A49 1.88923 -0.00001 -0.00030 0.00006 -0.00024 1.88899 A50 1.84148 -0.00001 -0.00035 0.00034 -0.00001 1.84146 D1 1.97932 0.00000 -0.00421 -0.00028 -0.00449 1.97483 D2 1.00185 0.00000 -0.00228 -0.00009 -0.00236 0.99948 D3 -1.14170 0.00001 -0.00004 0.00018 0.00014 -1.14156 D4 3.03449 0.00001 -0.00236 -0.00008 -0.00244 3.03206 D5 -2.22685 -0.00002 -0.00409 -0.00054 -0.00463 -2.23148 D6 3.07886 -0.00002 -0.00215 -0.00035 -0.00250 3.07636 D7 0.93532 -0.00001 0.00008 -0.00008 0.00001 0.93532 D8 -1.17168 -0.00001 -0.00224 -0.00034 -0.00257 -1.17425 D9 -0.12213 0.00000 -0.00453 -0.00014 -0.00466 -0.12679 D10 -1.09960 0.00000 -0.00259 0.00006 -0.00254 -1.10214 D11 3.04004 0.00001 -0.00035 0.00032 -0.00003 3.04001 D12 0.93304 0.00001 -0.00267 0.00007 -0.00261 0.93043 D13 2.22685 0.00002 0.00404 0.00056 0.00460 2.23145 D14 1.17167 0.00001 0.00220 0.00034 0.00254 1.17421 D15 -0.93533 0.00001 -0.00011 0.00007 -0.00004 -0.93537 D16 -3.07886 0.00001 0.00213 0.00034 0.00247 -3.07640 D17 -1.97932 0.00000 0.00417 0.00030 0.00447 -1.97485 D18 -3.03450 -0.00001 0.00233 0.00007 0.00241 -3.03209 D19 1.14169 -0.00001 0.00001 -0.00019 -0.00018 1.14151 D20 -1.00185 0.00000 0.00225 0.00008 0.00233 -0.99952 D21 0.12213 0.00000 0.00448 0.00016 0.00464 0.12676 D22 -0.93305 -0.00001 0.00264 -0.00007 0.00258 -0.93048 D23 -3.04005 -0.00001 0.00033 -0.00033 0.00000 -3.04005 D24 1.09960 0.00000 0.00257 -0.00006 0.00250 1.10210 D25 3.14159 0.00000 0.00001 -0.00002 -0.00001 3.14158 D26 -0.01946 -0.00001 -0.00393 -0.00045 -0.00437 -0.02383 D27 0.01946 0.00001 0.00394 0.00044 0.00437 0.02383 D28 -3.14159 0.00000 -0.00001 0.00001 0.00000 -3.14159 D29 -0.68188 -0.00002 -0.00011 0.00039 0.00027 -0.68161 D30 0.96431 0.00000 0.00265 0.00060 0.00325 0.96757 D31 -2.48493 0.00000 -0.00061 -0.00011 -0.00072 -2.48566 D32 1.59209 0.00001 0.00165 0.00060 0.00225 1.59434 D33 -3.04490 0.00003 0.00442 0.00081 0.00523 -3.03967 D34 -0.21096 0.00002 0.00116 0.00010 0.00125 -0.20971 D35 1.63452 0.00001 -0.00118 -0.00035 -0.00153 1.63299 D36 -2.93279 0.00000 -0.00498 -0.00118 -0.00615 -2.93894 D37 -0.24028 0.00002 -0.00037 -0.00033 -0.00069 -0.24097 D38 -0.63817 -0.00002 -0.00014 -0.00023 -0.00038 -0.63854 D39 1.07771 -0.00003 -0.00394 -0.00106 -0.00500 1.07271 D40 -2.51297 -0.00001 0.00067 -0.00021 0.00046 -2.51251 D41 2.93268 0.00000 0.00503 0.00117 0.00619 2.93886 D42 -1.63462 -0.00001 0.00121 0.00036 0.00157 -1.63305 D43 0.24018 -0.00002 0.00040 0.00034 0.00074 0.24092 D44 -1.07782 0.00003 0.00400 0.00105 0.00504 -1.07278 D45 0.63806 0.00002 0.00018 0.00024 0.00042 0.63849 D46 2.51287 0.00001 -0.00063 0.00022 -0.00041 2.51246 D47 -0.96424 0.00000 -0.00270 -0.00059 -0.00329 -0.96754 D48 0.68195 0.00002 0.00008 -0.00040 -0.00032 0.68163 D49 2.48501 0.00000 0.00057 0.00010 0.00067 2.48568 D50 3.04498 -0.00003 -0.00447 -0.00080 -0.00527 3.03971 D51 -1.59202 -0.00001 -0.00169 -0.00061 -0.00230 -1.59431 D52 0.21104 -0.00002 -0.00119 -0.00011 -0.00130 0.20974 D53 1.13601 0.00000 -0.00012 0.00019 0.00007 1.13608 D54 -3.14159 0.00000 -0.00001 0.00000 -0.00001 3.14158 D55 -1.01766 0.00001 0.00194 0.00048 0.00242 -1.01524 D56 3.14156 0.00000 0.00001 0.00000 0.00001 3.14157 D57 -1.13604 0.00000 0.00012 -0.00019 -0.00008 -1.13611 D58 0.98789 0.00001 0.00207 0.00030 0.00236 0.99025 D59 -0.98794 -0.00001 -0.00206 -0.00030 -0.00235 -0.99030 D60 1.01765 -0.00001 -0.00195 -0.00049 -0.00244 1.01521 D61 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.005311 0.001800 NO RMS Displacement 0.001549 0.001200 NO Predicted change in Energy=-2.076272D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.375907 -1.764897 0.032259 2 1 0 -2.954773 -1.830587 0.963915 3 1 0 -3.096087 -1.804961 -0.797055 4 1 0 -1.739584 -2.658949 -0.029501 5 6 0 2.375368 1.764840 -0.032336 6 1 0 3.095531 1.804900 0.796994 7 1 0 2.954259 1.830489 -0.963980 8 1 0 1.739076 2.658916 0.029387 9 13 0 1.323763 0.118125 0.030191 10 13 0 -1.324360 -0.118144 -0.030259 11 6 0 -0.024731 -0.048734 1.702970 12 17 0 2.376483 -1.863271 0.120473 13 17 0 -2.377152 1.863207 -0.120557 14 6 0 0.024131 0.048758 -1.703021 15 1 0 0.828438 0.420957 2.226139 16 1 0 -0.850770 0.527866 2.153957 17 1 0 -0.074036 -1.074697 2.085243 18 1 0 0.850179 -0.527818 -2.154023 19 1 0 -0.829032 -0.420942 -2.226193 20 1 0 0.073415 1.074730 -2.085272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098810 0.000000 3 H 1.099103 1.766817 0.000000 4 H 1.099113 1.774751 1.777226 0.000000 5 C 5.919276 6.506153 6.577621 6.041751 0.000000 6 H 6.577605 7.060510 7.342221 6.632298 1.099103 7 H 6.506148 7.213662 7.060527 6.562047 1.098810 8 H 6.041789 6.562104 6.632345 6.354859 1.099113 9 Al 4.151305 4.793245 4.890569 4.135190 1.954854 10 Al 1.954854 2.564974 2.563658 2.574509 4.151340 11 C 3.356265 3.508041 4.332169 3.571470 3.472869 12 Cl 4.754226 5.397662 5.549259 4.194950 3.631328 13 Cl 3.631321 3.892794 3.798681 4.567787 4.754357 14 C 3.472855 4.417958 3.740696 3.639098 3.356254 15 H 4.456332 4.579886 5.431050 4.600921 3.049545 16 H 3.476263 3.377179 4.380868 3.963997 4.088759 17 H 3.160653 3.182357 4.239542 3.123467 4.306588 18 H 4.088743 5.088851 4.364111 3.970162 3.476210 19 H 3.049532 4.084442 3.016203 3.265461 4.456324 20 H 4.306576 5.187324 4.471898 4.631794 3.160662 6 7 8 9 10 6 H 0.000000 7 H 1.766816 0.000000 8 H 1.777226 1.774750 0.000000 9 Al 2.563661 2.564972 2.574511 0.000000 10 Al 4.890591 4.793286 4.135246 2.659329 0.000000 11 C 3.740693 4.417973 3.639130 2.155103 2.167473 12 Cl 3.798708 3.892778 4.567796 2.245506 4.094438 13 Cl 5.549375 5.397813 4.195113 4.094486 2.245502 14 C 4.332159 3.508048 3.571442 2.167459 2.155090 15 H 3.016200 4.084452 3.265493 2.271396 3.164886 16 H 4.364109 5.088870 3.970198 3.067061 2.326460 17 H 4.471892 5.187335 4.631824 2.756793 2.636978 18 H 4.380831 3.377124 3.963923 2.326438 3.067054 19 H 5.431042 4.579892 4.600906 3.164867 2.271379 20 H 4.239550 3.182409 3.123435 2.636977 2.756774 11 12 13 14 15 11 C 0.000000 12 Cl 3.400393 0.000000 13 Cl 3.537606 6.044980 0.000000 14 C 3.407736 3.537590 3.400379 0.000000 15 H 1.105537 3.471018 4.226450 4.027870 0.000000 16 H 1.103720 4.501972 3.047358 3.983876 1.684156 17 H 1.095976 3.238397 4.336033 3.952560 1.752510 18 H 3.983891 3.047355 4.501961 1.103720 4.481792 19 H 4.027873 4.226403 3.470982 1.105538 4.824858 20 H 3.952541 4.336044 3.238376 1.095976 4.425578 16 17 18 19 20 16 H 0.000000 17 H 1.782203 0.000000 18 H 4.750409 4.373171 0.000000 19 H 4.481788 4.425596 1.684155 0.000000 20 H 4.373126 4.694143 1.782204 1.752514 0.000000 Stoichiometry C4H12Al2Cl2 Framework group C1[X(C4H12Al2Cl2)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.659869 2.449216 -0.074161 2 1 0 2.150405 2.766046 0.856633 3 1 0 2.356611 2.668625 -0.895403 4 1 0 0.767547 3.076024 -0.211711 5 6 0 -1.659946 -2.449219 0.074154 6 1 0 -2.356673 -2.668617 0.895411 7 1 0 -2.150518 -2.766016 -0.856632 8 1 0 -0.767642 -3.076063 0.211668 9 13 0 -1.211663 -0.547139 0.023264 10 13 0 1.211654 0.547121 -0.023259 11 6 0 -0.055287 0.170029 1.694472 12 17 0 -2.860195 0.975738 -0.050806 13 17 0 2.860240 -0.975692 0.050793 14 6 0 0.055295 -0.170086 -1.694445 15 1 0 -0.724977 -0.518624 2.241724 16 1 0 0.897378 -0.068692 2.198097 17 1 0 -0.360278 1.178072 1.997777 18 1 0 -0.897371 0.068608 -2.198084 19 1 0 0.724976 0.518573 -2.241702 20 1 0 0.360307 -1.178129 -1.997727 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3383398 0.5981604 0.4945845 Standard basis: LANL2DZ (5D, 7F) There are 92 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. 92 basis functions, 196 primitive gaussians, 92 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 239.3710537718 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1830 NPrTT= 8934 LenC2= 1820 LenP2D= 6806. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 92 RedAO= T NBF= 92 NBsUse= 92 1.00D-06 NBFU= 92 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=10563591. SCF Done: E(RB3LYP) = -193.692010998 A.U. after 13 cycles Convg = 0.2286D-09 -V/T = 2.1282 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1830 NPrTT= 8934 LenC2= 1820 LenP2D= 6806. LDataN: DoStor=T MaxTD1= 4 Len= 56 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000059302 -0.000008402 -0.000058487 2 1 -0.000008839 0.000010469 0.000017848 3 1 -0.000018756 -0.000003719 0.000018443 4 1 -0.000013960 -0.000000540 0.000013174 5 6 -0.000059434 0.000008520 0.000058503 6 1 0.000018633 0.000003636 -0.000018453 7 1 0.000008879 -0.000010537 -0.000017929 8 1 0.000013996 0.000000503 -0.000012994 9 13 0.000042810 0.000005655 -0.000014371 10 13 -0.000042785 -0.000006388 0.000017306 11 6 0.000034509 -0.000028890 -0.000023960 12 17 -0.000025930 0.000004079 0.000003873 13 17 0.000025769 -0.000003321 -0.000003739 14 6 -0.000034332 0.000028910 0.000022021 15 1 -0.000005915 0.000012303 0.000009136 16 1 -0.000017227 0.000011498 0.000010837 17 1 -0.000007929 -0.000009045 0.000002099 18 1 0.000016813 -0.000011326 -0.000011270 19 1 0.000006442 -0.000012134 -0.000009616 20 1 0.000007955 0.000008729 -0.000002424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059434 RMS 0.000022308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000027044 RMS 0.000009315 Search for a local minimum. Step number 21 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= -9.25D-07 DEPred=-2.08D-07 R= 4.46D+00 Trust test= 4.46D+00 RLast= 2.46D-02 DXMaxT set to 1.43D+00 ITU= 0 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 ITU= 0 Eigenvalues --- 0.00057 0.00169 0.00816 0.01317 0.01694 Eigenvalues --- 0.01860 0.02128 0.02745 0.03031 0.03083 Eigenvalues --- 0.03791 0.04038 0.04150 0.04288 0.04436 Eigenvalues --- 0.04631 0.05212 0.05417 0.05449 0.05551 Eigenvalues --- 0.05653 0.05921 0.06192 0.07618 0.08006 Eigenvalues --- 0.08850 0.10667 0.11159 0.12095 0.13965 Eigenvalues --- 0.14933 0.15972 0.16000 0.16000 0.16000 Eigenvalues --- 0.16334 0.16394 0.16694 0.17046 0.17394 Eigenvalues --- 0.17752 0.33649 0.33703 0.33703 0.33735 Eigenvalues --- 0.33810 0.33983 0.36371 0.37230 0.37230 Eigenvalues --- 0.37230 0.37273 0.38077 0.39610 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-3.08499402D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.94558 -1.80973 1.46208 -0.49069 -0.10723 Iteration 1 RMS(Cart)= 0.00052079 RMS(Int)= 0.00000149 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000147 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.07645 0.00002 0.00008 0.00001 0.00009 2.07654 R2 2.07700 0.00000 0.00001 -0.00001 -0.00001 2.07700 R3 2.07702 -0.00001 -0.00007 0.00002 -0.00005 2.07697 R4 3.69414 -0.00001 -0.00005 -0.00003 -0.00008 3.69406 R5 2.07700 0.00000 0.00001 -0.00001 -0.00001 2.07700 R6 2.07645 0.00002 0.00008 0.00001 0.00009 2.07654 R7 2.07702 -0.00001 -0.00007 0.00001 -0.00005 2.07697 R8 3.69414 -0.00001 -0.00005 -0.00003 -0.00008 3.69406 R9 5.02540 0.00000 0.00002 0.00010 0.00012 5.02553 R10 4.07255 0.00000 -0.00054 -0.00004 -0.00058 4.07198 R11 4.24339 -0.00002 -0.00002 -0.00005 -0.00007 4.24332 R12 4.09590 0.00000 0.00058 0.00002 0.00060 4.09651 R13 4.09593 0.00000 0.00066 -0.00011 0.00055 4.09648 R14 4.24338 -0.00002 -0.00001 -0.00005 -0.00007 4.24332 R15 4.07253 0.00000 -0.00064 0.00012 -0.00051 4.07202 R16 6.43969 0.00000 0.00003 -0.00008 -0.00006 6.43963 R17 2.08916 0.00000 -0.00001 0.00001 0.00000 2.08916 R18 2.08573 0.00002 0.00010 0.00000 0.00010 2.08583 R19 2.07110 0.00001 0.00003 -0.00001 0.00002 2.07111 R20 2.08573 0.00002 0.00010 0.00000 0.00010 2.08583 R21 2.08916 0.00000 -0.00001 0.00001 0.00000 2.08916 R22 2.07110 0.00001 0.00003 -0.00001 0.00002 2.07111 A1 1.86752 -0.00001 -0.00024 0.00002 -0.00022 1.86730 A2 1.87969 0.00000 -0.00002 -0.00005 -0.00008 1.87962 A3 1.93998 -0.00003 -0.00038 -0.00004 -0.00042 1.93956 A4 1.88315 -0.00001 0.00013 0.00001 0.00014 1.88329 A5 1.93804 0.00002 0.00017 0.00010 0.00027 1.93831 A6 1.95197 0.00002 0.00033 -0.00004 0.00029 1.95225 A7 1.86752 -0.00001 -0.00024 0.00003 -0.00022 1.86730 A8 1.88315 -0.00001 0.00013 0.00001 0.00014 1.88329 A9 1.93804 0.00002 0.00017 0.00010 0.00027 1.93831 A10 1.87969 0.00000 -0.00002 -0.00005 -0.00007 1.87962 A11 1.93998 -0.00003 -0.00038 -0.00004 -0.00042 1.93956 A12 1.95197 0.00002 0.00033 -0.00004 0.00029 1.95226 A13 2.22660 0.00000 -0.00002 0.00000 -0.00002 2.22657 A14 2.01158 0.00001 0.00030 0.00009 0.00039 2.01198 A15 2.08562 0.00002 0.00036 0.00002 0.00039 2.08601 A16 1.90069 -0.00001 -0.00028 -0.00008 -0.00036 1.90033 A17 1.97073 -0.00002 -0.00036 -0.00002 -0.00038 1.97035 A18 1.76585 -0.00002 -0.00008 -0.00003 -0.00011 1.76574 A19 1.85982 0.00000 -0.00036 0.00001 -0.00034 1.85948 A20 2.22656 0.00000 -0.00001 0.00000 -0.00001 2.22655 A21 1.90069 -0.00001 -0.00028 -0.00007 -0.00036 1.90033 A22 2.08562 0.00002 0.00036 0.00002 0.00039 2.08601 A23 2.01158 0.00001 0.00030 0.00010 0.00039 2.01198 A24 1.97076 -0.00002 -0.00037 -0.00002 -0.00039 1.97037 A25 1.85983 0.00000 -0.00036 0.00001 -0.00035 1.85948 A26 1.76585 -0.00002 -0.00009 -0.00003 -0.00011 1.76574 A27 1.42178 0.00000 0.00066 0.00004 0.00071 1.42249 A28 2.41134 -0.00001 -0.00020 0.00015 -0.00005 2.41129 A29 1.95127 0.00001 0.00017 -0.00018 -0.00001 1.95126 A30 2.59587 0.00000 0.00026 -0.00014 0.00013 2.59600 A31 1.46532 0.00000 -0.00066 -0.00008 -0.00074 1.46458 A32 1.79463 0.00000 0.00002 0.00012 0.00014 1.79477 A33 2.03730 0.00000 0.00067 -0.00002 0.00065 2.03794 A34 1.98688 0.00000 -0.00064 0.00004 -0.00060 1.98628 A35 1.95632 0.00000 0.00010 -0.00002 0.00008 1.95640 A36 1.73377 0.00000 -0.00003 -0.00011 -0.00015 1.73362 A37 1.84146 0.00000 0.00006 0.00009 0.00015 1.84161 A38 1.88899 0.00000 -0.00017 0.00003 -0.00014 1.88885 A39 1.46531 0.00000 -0.00068 -0.00005 -0.00073 1.46459 A40 2.59586 0.00000 0.00027 -0.00015 0.00012 2.59598 A41 1.79464 0.00000 0.00002 0.00013 0.00015 1.79478 A42 2.41135 -0.00001 -0.00020 0.00014 -0.00005 2.41130 A43 1.42178 0.00000 0.00064 0.00007 0.00072 1.42249 A44 1.95126 0.00001 0.00016 -0.00017 -0.00001 1.95126 A45 1.98690 0.00000 -0.00065 0.00004 -0.00061 1.98629 A46 2.03730 0.00000 0.00066 -0.00001 0.00065 2.03795 A47 1.95630 0.00000 0.00011 -0.00002 0.00009 1.95638 A48 1.73377 0.00000 -0.00003 -0.00012 -0.00015 1.73362 A49 1.88899 0.00000 -0.00017 0.00003 -0.00014 1.88885 A50 1.84146 0.00000 0.00006 0.00008 0.00015 1.84161 D1 1.97483 0.00000 -0.00088 -0.00002 -0.00089 1.97393 D2 0.99948 0.00000 -0.00045 0.00006 -0.00039 0.99909 D3 -1.14156 0.00000 0.00002 0.00009 0.00011 -1.14145 D4 3.03206 0.00000 -0.00046 0.00002 -0.00044 3.03161 D5 -2.23148 -0.00001 -0.00132 0.00005 -0.00126 -2.23274 D6 3.07636 -0.00001 -0.00089 0.00013 -0.00076 3.07560 D7 0.93532 -0.00001 -0.00042 0.00016 -0.00026 0.93506 D8 -1.17425 -0.00001 -0.00090 0.00009 -0.00081 -1.17506 D9 -0.12679 0.00000 -0.00081 0.00011 -0.00070 -0.12749 D10 -1.10214 0.00001 -0.00038 0.00018 -0.00020 -1.10234 D11 3.04001 0.00001 0.00009 0.00021 0.00030 3.04031 D12 0.93043 0.00001 -0.00039 0.00014 -0.00025 0.93018 D13 2.23145 0.00001 0.00133 -0.00008 0.00125 2.23270 D14 1.17421 0.00001 0.00089 -0.00008 0.00081 1.17502 D15 -0.93537 0.00001 0.00041 -0.00015 0.00026 -0.93510 D16 -3.07640 0.00001 0.00088 -0.00011 0.00076 -3.07563 D17 -1.97485 0.00000 0.00089 -0.00001 0.00088 -1.97398 D18 -3.03209 0.00000 0.00045 -0.00001 0.00044 -3.03165 D19 1.14151 0.00000 -0.00003 -0.00007 -0.00011 1.14141 D20 -0.99952 0.00000 0.00044 -0.00004 0.00039 -0.99912 D21 0.12676 -0.00001 0.00082 -0.00013 0.00069 0.12745 D22 -0.93048 -0.00001 0.00039 -0.00013 0.00025 -0.93022 D23 -3.04005 -0.00001 -0.00010 -0.00020 -0.00030 -3.04035 D24 1.10210 -0.00001 0.00037 -0.00016 0.00020 1.10230 D25 3.14158 0.00000 -0.00001 0.00003 0.00001 -3.14159 D26 -0.02383 0.00000 -0.00085 -0.00008 -0.00093 -0.02476 D27 0.02383 0.00000 0.00084 0.00009 0.00093 0.02476 D28 -3.14159 0.00000 0.00001 -0.00002 -0.00001 3.14159 D29 -0.68161 -0.00001 0.00010 0.00024 0.00034 -0.68126 D30 0.96757 -0.00001 0.00080 0.00011 0.00090 0.96847 D31 -2.48566 -0.00001 -0.00021 0.00012 -0.00008 -2.48574 D32 1.59434 0.00001 0.00070 0.00031 0.00101 1.59535 D33 -3.03967 0.00000 0.00140 0.00017 0.00157 -3.03810 D34 -0.20971 0.00000 0.00040 0.00019 0.00058 -0.20913 D35 1.63299 0.00000 -0.00034 -0.00024 -0.00058 1.63241 D36 -2.93894 0.00000 -0.00149 -0.00056 -0.00205 -2.94100 D37 -0.24097 0.00000 -0.00003 -0.00025 -0.00028 -0.24126 D38 -0.63854 -0.00001 -0.00036 -0.00022 -0.00058 -0.63913 D39 1.07271 -0.00001 -0.00151 -0.00055 -0.00205 1.07065 D40 -2.51251 -0.00001 -0.00004 -0.00024 -0.00028 -2.51279 D41 2.93886 0.00000 0.00149 0.00060 0.00208 2.94095 D42 -1.63305 0.00000 0.00035 0.00024 0.00059 -1.63246 D43 0.24092 0.00000 0.00004 0.00025 0.00029 0.24121 D44 -1.07278 0.00001 0.00150 0.00058 0.00208 -1.07070 D45 0.63849 0.00001 0.00037 0.00022 0.00059 0.63908 D46 2.51246 0.00001 0.00006 0.00024 0.00030 2.51275 D47 -0.96754 0.00001 -0.00079 -0.00013 -0.00093 -0.96846 D48 0.68163 0.00001 -0.00011 -0.00024 -0.00035 0.68128 D49 2.48568 0.00001 0.00019 -0.00011 0.00008 2.48576 D50 3.03971 0.00000 -0.00140 -0.00020 -0.00160 3.03811 D51 -1.59431 -0.00001 -0.00071 -0.00031 -0.00103 -1.59534 D52 0.20974 0.00000 -0.00041 -0.00018 -0.00060 0.20914 D53 1.13608 0.00000 0.00006 0.00014 0.00019 1.13627 D54 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D55 -1.01524 0.00001 0.00070 0.00009 0.00079 -1.01445 D56 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D57 -1.13611 0.00000 -0.00006 -0.00014 -0.00019 -1.13631 D58 0.99025 0.00000 0.00064 -0.00005 0.00059 0.99085 D59 -0.99030 0.00000 -0.00064 0.00005 -0.00059 -0.99089 D60 1.01521 -0.00001 -0.00070 -0.00008 -0.00079 1.01442 D61 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001482 0.001800 YES RMS Displacement 0.000521 0.001200 YES Predicted change in Energy=-4.828366D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0988 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0991 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0991 -DE/DX = 0.0 ! ! R4 R(1,10) 1.9549 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0991 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0988 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0991 -DE/DX = 0.0 ! ! R8 R(5,9) 1.9549 -DE/DX = 0.0 ! ! R9 R(9,10) 2.6593 -DE/DX = 0.0 ! ! R10 R(9,11) 2.1551 -DE/DX = 0.0 ! ! R11 R(9,12) 2.2455 -DE/DX = 0.0 ! ! R12 R(9,14) 2.1675 -DE/DX = 0.0 ! ! R13 R(10,11) 2.1675 -DE/DX = 0.0 ! ! R14 R(10,13) 2.2455 -DE/DX = 0.0 ! ! R15 R(10,14) 2.1551 -DE/DX = 0.0 ! ! R16 R(11,14) 3.4077 -DE/DX = 0.0 ! ! R17 R(11,15) 1.1055 -DE/DX = 0.0 ! ! R18 R(11,16) 1.1037 -DE/DX = 0.0 ! ! R19 R(11,17) 1.096 -DE/DX = 0.0 ! ! R20 R(14,18) 1.1037 -DE/DX = 0.0 ! ! R21 R(14,19) 1.1055 -DE/DX = 0.0 ! ! R22 R(14,20) 1.096 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.0008 -DE/DX = 0.0 ! ! A2 A(2,1,4) 107.6984 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.1529 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.8965 -DE/DX = 0.0 ! ! A5 A(3,1,10) 111.0413 -DE/DX = 0.0 ! ! A6 A(4,1,10) 111.8395 -DE/DX = 0.0 ! ! A7 A(6,5,7) 107.0008 -DE/DX = 0.0 ! ! A8 A(6,5,8) 107.8965 -DE/DX = 0.0 ! ! A9 A(6,5,9) 111.0415 -DE/DX = 0.0 ! ! A10 A(7,5,8) 107.6984 -DE/DX = 0.0 ! ! A11 A(7,5,9) 111.1527 -DE/DX = 0.0 ! ! A12 A(8,5,9) 111.8396 -DE/DX = 0.0 ! ! A13 A(5,9,10) 127.5745 -DE/DX = 0.0 ! ! A14 A(5,9,11) 115.2553 -DE/DX = 0.0 ! ! A15 A(5,9,12) 119.4975 -DE/DX = 0.0 ! ! A16 A(5,9,14) 108.9014 -DE/DX = 0.0 ! ! A17 A(10,9,12) 112.9144 -DE/DX = 0.0 ! ! A18 A(11,9,12) 101.1758 -DE/DX = 0.0 ! ! A19 A(12,9,14) 106.5598 -DE/DX = 0.0 ! ! A20 A(1,10,9) 127.5725 -DE/DX = 0.0 ! ! A21 A(1,10,11) 108.9014 -DE/DX = 0.0 ! ! A22 A(1,10,13) 119.4974 -DE/DX = 0.0 ! ! A23 A(1,10,14) 115.2551 -DE/DX = 0.0 ! ! A24 A(9,10,13) 112.9165 -DE/DX = 0.0 ! ! A25 A(11,10,13) 106.5602 -DE/DX = 0.0 ! ! A26 A(13,10,14) 101.1758 -DE/DX = 0.0 ! ! A27 A(9,11,15) 81.4621 -DE/DX = 0.0 ! ! A28 A(9,11,16) 138.1598 -DE/DX = 0.0 ! ! A29 A(9,11,17) 111.7997 -DE/DX = 0.0 ! ! A30 A(10,11,15) 148.7324 -DE/DX = 0.0 ! ! A31 A(10,11,16) 83.9567 -DE/DX = 0.0 ! ! A32 A(10,11,17) 102.8244 -DE/DX = 0.0 ! ! A33 A(14,11,15) 116.7285 -DE/DX = 0.0 ! ! A34 A(14,11,16) 113.8399 -DE/DX = 0.0 ! ! A35 A(14,11,17) 112.0889 -DE/DX = 0.0 ! ! A36 A(15,11,16) 99.3379 -DE/DX = 0.0 ! ! A37 A(15,11,17) 105.5079 -DE/DX = 0.0 ! ! A38 A(16,11,17) 108.2313 -DE/DX = 0.0 ! ! A39 A(9,14,18) 83.9561 -DE/DX = 0.0 ! ! A40 A(9,14,19) 148.7316 -DE/DX = 0.0 ! ! A41 A(9,14,20) 102.8252 -DE/DX = 0.0 ! ! A42 A(10,14,18) 138.1604 -DE/DX = 0.0 ! ! A43 A(10,14,19) 81.4618 -DE/DX = 0.0 ! ! A44 A(10,14,20) 111.7992 -DE/DX = 0.0 ! ! A45 A(11,14,18) 113.8408 -DE/DX = 0.0 ! ! A46 A(11,14,19) 116.7287 -DE/DX = 0.0 ! ! A47 A(11,14,20) 112.0876 -DE/DX = 0.0 ! ! A48 A(18,14,19) 99.3378 -DE/DX = 0.0 ! ! A49 A(18,14,20) 108.2313 -DE/DX = 0.0 ! ! A50 A(19,14,20) 105.5081 -DE/DX = 0.0 ! ! D1 D(2,1,10,9) 113.1493 -DE/DX = 0.0 ! ! D2 D(2,1,10,11) 57.2661 -DE/DX = 0.0 ! ! D3 D(2,1,10,13) -65.4063 -DE/DX = 0.0 ! ! D4 D(2,1,10,14) 173.724 -DE/DX = 0.0 ! ! D5 D(3,1,10,9) -127.8543 -DE/DX = 0.0 ! ! D6 D(3,1,10,11) 176.2625 -DE/DX = 0.0 ! ! D7 D(3,1,10,13) 53.5901 -DE/DX = 0.0 ! ! D8 D(3,1,10,14) -67.2796 -DE/DX = 0.0 ! ! D9 D(4,1,10,9) -7.2647 -DE/DX = 0.0 ! ! D10 D(4,1,10,11) -63.1479 -DE/DX = 0.0 ! ! D11 D(4,1,10,13) 174.1797 -DE/DX = 0.0 ! ! D12 D(4,1,10,14) 53.31 -DE/DX = 0.0 ! ! D13 D(6,5,9,10) 127.8528 -DE/DX = 0.0 ! ! D14 D(6,5,9,11) 67.2774 -DE/DX = 0.0 ! ! D15 D(6,5,9,12) -53.5926 -DE/DX = 0.0 ! ! D16 D(6,5,9,14) -176.2646 -DE/DX = 0.0 ! ! D17 D(7,5,9,10) -113.1508 -DE/DX = 0.0 ! ! D18 D(7,5,9,11) -173.7262 -DE/DX = 0.0 ! ! D19 D(7,5,9,12) 65.4038 -DE/DX = 0.0 ! ! D20 D(7,5,9,14) -57.2681 -DE/DX = 0.0 ! ! D21 D(8,5,9,10) 7.2631 -DE/DX = 0.0 ! ! D22 D(8,5,9,11) -53.3123 -DE/DX = 0.0 ! ! D23 D(8,5,9,12) -174.1823 -DE/DX = 0.0 ! ! D24 D(8,5,9,14) 63.1457 -DE/DX = 0.0 ! ! D25 D(5,9,10,1) -180.0005 -DE/DX = 0.0 ! ! D26 D(5,9,10,13) -1.3653 -DE/DX = 0.0 ! ! D27 D(12,9,10,1) 1.3653 -DE/DX = 0.0 ! ! D28 D(12,9,10,13) 180.0004 -DE/DX = 0.0 ! ! D29 D(5,9,11,15) -39.0532 -DE/DX = 0.0 ! ! D30 D(5,9,11,16) 55.4375 -DE/DX = 0.0 ! ! D31 D(5,9,11,17) -142.4177 -DE/DX = 0.0 ! ! D32 D(12,9,11,15) 91.3489 -DE/DX = 0.0 ! ! D33 D(12,9,11,16) -174.1604 -DE/DX = 0.0 ! ! D34 D(12,9,11,17) -12.0156 -DE/DX = 0.0 ! ! D35 D(5,9,14,18) 93.5636 -DE/DX = 0.0 ! ! D36 D(5,9,14,19) -168.389 -DE/DX = 0.0 ! ! D37 D(5,9,14,20) -13.8068 -DE/DX = 0.0 ! ! D38 D(12,9,14,18) -36.5859 -DE/DX = 0.0 ! ! D39 D(12,9,14,19) 61.4615 -DE/DX = 0.0 ! ! D40 D(12,9,14,20) -143.9563 -DE/DX = 0.0 ! ! D41 D(1,10,11,15) 168.3846 -DE/DX = 0.0 ! ! D42 D(1,10,11,16) -93.5669 -DE/DX = 0.0 ! ! D43 D(1,10,11,17) 13.8036 -DE/DX = 0.0 ! ! D44 D(13,10,11,15) -61.4659 -DE/DX = 0.0 ! ! D45 D(13,10,11,16) 36.5827 -DE/DX = 0.0 ! ! D46 D(13,10,11,17) 143.9532 -DE/DX = 0.0 ! ! D47 D(1,10,14,18) -55.4357 -DE/DX = 0.0 ! ! D48 D(1,10,14,19) 39.0544 -DE/DX = 0.0 ! ! D49 D(1,10,14,20) 142.4191 -DE/DX = 0.0 ! ! D50 D(13,10,14,18) 174.1625 -DE/DX = 0.0 ! ! D51 D(13,10,14,19) -91.3474 -DE/DX = 0.0 ! ! D52 D(13,10,14,20) 12.0173 -DE/DX = 0.0 ! ! D53 D(15,11,14,18) 65.0924 -DE/DX = 0.0 ! ! D54 D(15,11,14,19) 179.9994 -DE/DX = 0.0 ! ! D55 D(15,11,14,20) -58.1688 -DE/DX = 0.0 ! ! D56 D(16,11,14,18) 179.9986 -DE/DX = 0.0 ! ! D57 D(16,11,14,19) -65.0945 -DE/DX = 0.0 ! ! D58 D(16,11,14,20) 56.7374 -DE/DX = 0.0 ! ! D59 D(17,11,14,18) -56.74 -DE/DX = 0.0 ! ! D60 D(17,11,14,19) 58.167 -DE/DX = 0.0 ! ! D61 D(17,11,14,20) 179.9988 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.375907 -1.764897 0.032259 2 1 0 -2.954773 -1.830587 0.963915 3 1 0 -3.096087 -1.804961 -0.797055 4 1 0 -1.739584 -2.658949 -0.029501 5 6 0 2.375368 1.764840 -0.032336 6 1 0 3.095531 1.804900 0.796994 7 1 0 2.954259 1.830489 -0.963980 8 1 0 1.739076 2.658916 0.029387 9 13 0 1.323763 0.118125 0.030191 10 13 0 -1.324360 -0.118144 -0.030259 11 6 0 -0.024731 -0.048734 1.702970 12 17 0 2.376483 -1.863271 0.120473 13 17 0 -2.377152 1.863207 -0.120557 14 6 0 0.024131 0.048758 -1.703021 15 1 0 0.828438 0.420957 2.226139 16 1 0 -0.850770 0.527866 2.153957 17 1 0 -0.074036 -1.074697 2.085243 18 1 0 0.850179 -0.527818 -2.154023 19 1 0 -0.829032 -0.420942 -2.226193 20 1 0 0.073415 1.074730 -2.085272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098810 0.000000 3 H 1.099103 1.766817 0.000000 4 H 1.099113 1.774751 1.777226 0.000000 5 C 5.919276 6.506153 6.577621 6.041751 0.000000 6 H 6.577605 7.060510 7.342221 6.632298 1.099103 7 H 6.506148 7.213662 7.060527 6.562047 1.098810 8 H 6.041789 6.562104 6.632345 6.354859 1.099113 9 Al 4.151305 4.793245 4.890569 4.135190 1.954854 10 Al 1.954854 2.564974 2.563658 2.574509 4.151340 11 C 3.356265 3.508041 4.332169 3.571470 3.472869 12 Cl 4.754226 5.397662 5.549259 4.194950 3.631328 13 Cl 3.631321 3.892794 3.798681 4.567787 4.754357 14 C 3.472855 4.417958 3.740696 3.639098 3.356254 15 H 4.456332 4.579886 5.431050 4.600921 3.049545 16 H 3.476263 3.377179 4.380868 3.963997 4.088759 17 H 3.160653 3.182357 4.239542 3.123467 4.306588 18 H 4.088743 5.088851 4.364111 3.970162 3.476210 19 H 3.049532 4.084442 3.016203 3.265461 4.456324 20 H 4.306576 5.187324 4.471898 4.631794 3.160662 6 7 8 9 10 6 H 0.000000 7 H 1.766816 0.000000 8 H 1.777226 1.774750 0.000000 9 Al 2.563661 2.564972 2.574511 0.000000 10 Al 4.890591 4.793286 4.135246 2.659329 0.000000 11 C 3.740693 4.417973 3.639130 2.155103 2.167473 12 Cl 3.798708 3.892778 4.567796 2.245506 4.094438 13 Cl 5.549375 5.397813 4.195113 4.094486 2.245502 14 C 4.332159 3.508048 3.571442 2.167459 2.155090 15 H 3.016200 4.084452 3.265493 2.271396 3.164886 16 H 4.364109 5.088870 3.970198 3.067061 2.326460 17 H 4.471892 5.187335 4.631824 2.756793 2.636978 18 H 4.380831 3.377124 3.963923 2.326438 3.067054 19 H 5.431042 4.579892 4.600906 3.164867 2.271379 20 H 4.239550 3.182409 3.123435 2.636977 2.756774 11 12 13 14 15 11 C 0.000000 12 Cl 3.400393 0.000000 13 Cl 3.537606 6.044980 0.000000 14 C 3.407736 3.537590 3.400379 0.000000 15 H 1.105537 3.471018 4.226450 4.027870 0.000000 16 H 1.103720 4.501972 3.047358 3.983876 1.684156 17 H 1.095976 3.238397 4.336033 3.952560 1.752510 18 H 3.983891 3.047355 4.501961 1.103720 4.481792 19 H 4.027873 4.226403 3.470982 1.105538 4.824858 20 H 3.952541 4.336044 3.238376 1.095976 4.425578 16 17 18 19 20 16 H 0.000000 17 H 1.782203 0.000000 18 H 4.750409 4.373171 0.000000 19 H 4.481788 4.425596 1.684155 0.000000 20 H 4.373126 4.694143 1.782204 1.752514 0.000000 Stoichiometry C4H12Al2Cl2 Framework group C1[X(C4H12Al2Cl2)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.659869 2.449216 -0.074161 2 1 0 2.150405 2.766046 0.856633 3 1 0 2.356611 2.668625 -0.895403 4 1 0 0.767547 3.076024 -0.211711 5 6 0 -1.659946 -2.449219 0.074154 6 1 0 -2.356673 -2.668617 0.895411 7 1 0 -2.150518 -2.766016 -0.856632 8 1 0 -0.767642 -3.076063 0.211668 9 13 0 -1.211663 -0.547139 0.023264 10 13 0 1.211654 0.547121 -0.023259 11 6 0 -0.055287 0.170029 1.694472 12 17 0 -2.860195 0.975738 -0.050806 13 17 0 2.860240 -0.975692 0.050793 14 6 0 0.055295 -0.170086 -1.694445 15 1 0 -0.724977 -0.518624 2.241724 16 1 0 0.897378 -0.068692 2.198097 17 1 0 -0.360278 1.178072 1.997777 18 1 0 -0.897371 0.068608 -2.198084 19 1 0 0.724976 0.518573 -2.241702 20 1 0 0.360307 -1.178129 -1.997727 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3383398 0.5981604 0.4945845 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.20583 -10.20582 -10.16983 -10.16983 -0.78969 Alpha occ. eigenvalues -- -0.78520 -0.75129 -0.74220 -0.69618 -0.69367 Alpha occ. eigenvalues -- -0.48129 -0.47170 -0.46650 -0.45842 -0.44952 Alpha occ. eigenvalues -- -0.41157 -0.41017 -0.40971 -0.40437 -0.36985 Alpha occ. eigenvalues -- -0.35606 -0.33847 -0.32790 -0.32709 -0.30898 Alpha occ. eigenvalues -- -0.30758 -0.30428 -0.29890 Alpha virt. eigenvalues -- 0.00197 0.00854 0.01280 0.02768 0.04048 Alpha virt. eigenvalues -- 0.04324 0.05270 0.06594 0.09650 0.10972 Alpha virt. eigenvalues -- 0.12743 0.15082 0.15483 0.16143 0.17110 Alpha virt. eigenvalues -- 0.18699 0.21488 0.22388 0.23188 0.25353 Alpha virt. eigenvalues -- 0.25870 0.26281 0.26876 0.28948 0.29021 Alpha virt. eigenvalues -- 0.30196 0.30897 0.32784 0.33188 0.33534 Alpha virt. eigenvalues -- 0.38687 0.39145 0.39939 0.40385 0.40859 Alpha virt. eigenvalues -- 0.43532 0.48113 0.49785 0.77566 0.77982 Alpha virt. eigenvalues -- 0.78936 0.79889 0.80369 0.81208 0.93612 Alpha virt. eigenvalues -- 0.99165 1.02958 1.05490 1.07258 1.08219 Alpha virt. eigenvalues -- 1.09146 1.11081 1.11841 1.13980 1.14515 Alpha virt. eigenvalues -- 1.18957 1.21569 1.22069 1.24502 1.31829 Alpha virt. eigenvalues -- 6.68431 7.82059 9.75792 11.21569 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.753587 0.350258 0.351193 0.341883 0.000099 0.000000 2 H 0.350258 0.449067 -0.017019 -0.020343 0.000000 0.000000 3 H 0.351193 -0.017019 0.454491 -0.019528 0.000000 0.000000 4 H 0.341883 -0.020343 -0.019528 0.452332 0.000001 0.000000 5 C 0.000099 0.000000 0.000000 0.000001 5.753586 0.351193 6 H 0.000000 0.000000 0.000000 0.000000 0.351193 0.454490 7 H 0.000000 0.000000 0.000000 0.000000 0.350257 -0.017019 8 H 0.000001 0.000000 0.000000 0.000000 0.341882 -0.019528 9 Al -0.010628 0.000741 0.000489 0.001292 0.364629 -0.013072 10 Al 0.364628 -0.009382 -0.013073 -0.005223 -0.010627 0.000489 11 C -0.026204 -0.000010 0.000397 -0.000561 -0.031594 -0.000713 12 Cl -0.000135 0.000001 0.000001 0.000043 -0.024713 -0.000489 13 Cl -0.024713 -0.000537 -0.000489 0.000084 -0.000135 0.000001 14 C -0.031595 0.000643 -0.000713 0.000206 -0.026204 0.000397 15 H 0.000987 -0.000007 -0.000001 -0.000009 0.000958 0.000412 16 H -0.002337 0.000092 0.000003 0.000038 0.000478 0.000009 17 H 0.000557 -0.000052 0.000043 0.000084 0.000581 0.000005 18 H 0.000478 0.000001 0.000009 -0.000040 -0.002338 0.000003 19 H 0.000958 0.000048 0.000412 -0.000149 0.000987 -0.000001 20 H 0.000581 -0.000002 0.000005 0.000002 0.000557 0.000043 7 8 9 10 11 12 1 C 0.000000 0.000001 -0.010628 0.364628 -0.026204 -0.000135 2 H 0.000000 0.000000 0.000741 -0.009382 -0.000010 0.000001 3 H 0.000000 0.000000 0.000489 -0.013073 0.000397 0.000001 4 H 0.000000 0.000000 0.001292 -0.005223 -0.000561 0.000043 5 C 0.350257 0.341882 0.364629 -0.010627 -0.031594 -0.024713 6 H -0.017019 -0.019528 -0.013072 0.000489 -0.000713 -0.000489 7 H 0.449067 -0.020343 -0.009381 0.000741 0.000643 -0.000537 8 H -0.020343 0.452334 -0.005223 0.001292 0.000206 0.000084 9 Al -0.009381 -0.005223 1.114648 -0.109756 0.148634 0.390341 10 Al 0.000741 0.001292 -0.109756 1.114650 0.096826 -0.011339 11 C 0.000643 0.000206 0.148634 0.096826 6.226155 -0.016877 12 Cl -0.000537 0.000084 0.390341 -0.011339 -0.016877 7.092269 13 Cl 0.000001 0.000043 -0.011339 0.390342 -0.032135 0.000004 14 C -0.000010 -0.000561 0.096825 0.148632 -0.094377 -0.032135 15 H 0.000048 -0.000149 -0.010003 -0.008154 0.318155 -0.002382 16 H 0.000001 -0.000040 0.002892 -0.001106 0.291868 0.000498 17 H -0.000002 0.000002 -0.011272 -0.001072 0.321228 -0.001692 18 H 0.000092 0.000038 -0.001107 0.002893 0.001507 0.000939 19 H -0.000007 -0.000009 -0.008155 -0.010003 0.001295 -0.000066 20 H -0.000052 0.000084 -0.001071 -0.011273 0.001563 0.000253 13 14 15 16 17 18 1 C -0.024713 -0.031595 0.000987 -0.002337 0.000557 0.000478 2 H -0.000537 0.000643 -0.000007 0.000092 -0.000052 0.000001 3 H -0.000489 -0.000713 -0.000001 0.000003 0.000043 0.000009 4 H 0.000084 0.000206 -0.000009 0.000038 0.000084 -0.000040 5 C -0.000135 -0.026204 0.000958 0.000478 0.000581 -0.002338 6 H 0.000001 0.000397 0.000412 0.000009 0.000005 0.000003 7 H 0.000001 -0.000010 0.000048 0.000001 -0.000002 0.000092 8 H 0.000043 -0.000561 -0.000149 -0.000040 0.000002 0.000038 9 Al -0.011339 0.096825 -0.010003 0.002892 -0.011272 -0.001107 10 Al 0.390342 0.148632 -0.008154 -0.001106 -0.001072 0.002893 11 C -0.032135 -0.094377 0.318155 0.291868 0.321228 0.001507 12 Cl 0.000004 -0.032135 -0.002382 0.000498 -0.001692 0.000939 13 Cl 7.092266 -0.016877 -0.000066 0.000939 0.000253 0.000498 14 C -0.016877 6.226163 0.001295 0.001507 0.001563 0.291866 15 H -0.000066 0.001295 0.457163 -0.012309 -0.013415 0.000000 16 H 0.000939 0.001507 -0.012309 0.451693 -0.014649 -0.000008 17 H 0.000253 0.001563 -0.013415 -0.014649 0.406769 0.000001 18 H 0.000498 0.291866 0.000000 -0.000008 0.000001 0.451696 19 H -0.002383 0.318154 -0.000002 0.000000 0.000001 -0.012308 20 H -0.001692 0.321227 0.000001 0.000001 -0.000004 -0.014649 19 20 1 C 0.000958 0.000581 2 H 0.000048 -0.000002 3 H 0.000412 0.000005 4 H -0.000149 0.000002 5 C 0.000987 0.000557 6 H -0.000001 0.000043 7 H -0.000007 -0.000052 8 H -0.000009 0.000084 9 Al -0.008155 -0.001071 10 Al -0.010003 -0.011273 11 C 0.001295 0.001563 12 Cl -0.000066 0.000253 13 Cl -0.002383 -0.001692 14 C 0.318154 0.321227 15 H -0.000002 0.000001 16 H 0.000000 0.000001 17 H 0.000001 -0.000004 18 H -0.012308 -0.014649 19 H 0.457165 -0.013414 20 H -0.013414 0.406769 Mulliken atomic charges: 1 1 C -1.069596 2 H 0.246499 3 H 0.243782 4 H 0.249889 5 C -1.069595 6 H 0.243783 7 H 0.246501 8 H 0.249888 9 Al 1.070515 10 Al 1.070516 11 C -1.206006 12 Cl -0.394066 13 Cl -0.394065 14 C -1.206005 15 H 0.267479 16 H 0.280429 17 H 0.311071 18 H 0.280429 19 H 0.267480 20 H 0.311072 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.329424 5 C -0.329424 9 Al 1.070515 10 Al 1.070516 11 C -0.347027 12 Cl -0.394066 13 Cl -0.394065 14 C -0.347025 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1559.3551 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.0002 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -98.4772 YY= -78.5368 ZZ= -68.4449 XY= 11.2673 XZ= -0.6364 YZ= -0.1166 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.6576 YY= 3.2829 ZZ= 13.3748 XY= 11.2673 XZ= -0.6364 YZ= -0.1166 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0017 YYY= -0.0003 ZZZ= -0.0001 XYY= 0.0006 XXY= -0.0003 XXZ= 0.0001 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2034.6899 YYYY= -930.1687 ZZZZ= -411.8859 XXXY= 62.6213 XXXZ= -3.8297 YYYX= -36.5474 YYYZ= 4.6531 ZZZX= 1.0180 ZZZY= -5.5467 XXYY= -473.1347 XXZZ= -352.9629 YYZZ= -209.6541 XXYZ= -1.4912 YYXZ= -0.8966 ZZXY= 2.7359 N-N= 2.393710537718D+02 E-N=-9.140594343718D+02 KE= 1.716828732752D+02 1|1|UNPC-CHWS-LAP17|FOpt|RB3LYP|LANL2DZ|C4H12Al2Cl2|NFS08|07-Feb-2011| 0||# opt b3lyp/lanl2dz geom=connectivity int=ultrafine scf=conver=9||A lAl test large distance||0,1|C,-2.3759065577,-1.7648970373,0.032259173 6|H,-2.9547734009,-1.8305874508,0.9639145411|H,-3.0960866175,-1.804961 2269,-0.7970553421|H,-1.7395842205,-2.6589488144,-0.0295010954|C,2.375 3682833,1.7648400055,-0.0323363276|H,3.0955306155,1.8048997656,0.79699 38431|H,2.9542593414,1.8304885101,-0.9639795613|H,1.7390760963,2.65891 59739,0.0293866909|Al,1.3237630994,0.118124583,0.0301908144|Al,-1.3243 600164,-0.1181443717,-0.0302592629|C,-0.0247310598,-0.0487341142,1.702 9703277|Cl,2.3764829758,-1.8632707622,0.1204729723|Cl,-2.3771522971,1. 8632069936,-0.1205571792|C,0.0241307069,0.0487579604,-1.7030205296|H,0 .8284381664,0.4209569095,2.2261388101|H,-0.8507700645,0.5278664709,2.1 539567636|H,-0.0740362527,-1.0746972627,2.0852434792|H,0.8501787345,-0 .5278179871,-2.1540227728|H,-0.8290318223,-0.4209415985,-2.226192818|H ,0.0734152901,1.0747304533,-2.0852715268||Version=IA32W-G09RevB.01|Sta te=1-A|HF=-193.692011|RMSD=2.286e-010|RMSF=2.231e-005|Dipole=0.0000414 ,0.0000491,-0.0000021|Quadrupole=-5.5407064,-4.3192847,9.8599911,11.16 12278,-0.5655381,1.1535872|PG=C01 [X(C4H12Al2Cl2)]||@ My opinions may have changed, but not the fact that I am right. -- Ashleigh Brilliant Job cpu time: 0 days 2 hours 24 minutes 16.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 07 16:57:43 2011.