Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/72913/Gau-5055.inp -scrdir=/home/scan-user-1/run/72913/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 5056. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 25-Feb-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3909847.cx1b/rwf ----------------------------------------------------- # opt b3lyp/gen geom=connectivity gfinput pseudo=read ----------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,82=7/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------- Monomer Optimisation -------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: Al 0. 0. -0.50229 Cl 0. 1.79189 -1.58013 Cl 0. -1.79189 -1.58013 Br 0. 0. 1.72155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0911 estimate D2E/DX2 ! ! R2 R(1,3) 2.0911 estimate D2E/DX2 ! ! R3 R(1,4) 2.2238 estimate D2E/DX2 ! ! A1 A(2,1,3) 117.945 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.0275 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.0275 estimate D2E/DX2 ! ! D1 D(2,1,4,3) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -0.502286 2 17 0 0.000000 1.791893 -1.580134 3 17 0 0.000000 -1.791893 -1.580134 4 35 0 0.000000 0.000000 1.721551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.091085 0.000000 3 Cl 2.091085 3.583786 0.000000 4 Br 2.223837 3.756595 3.756595 0.000000 Stoichiometry AlBrCl2 Framework group C2V[C2(AlBr),SGV(Cl2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -0.502286 2 17 0 0.000000 1.791893 -1.580134 3 17 0 0.000000 -1.791893 -1.580134 4 35 0 0.000000 0.000000 1.721551 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2505137 1.2191588 0.7907760 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 13 No pseudopotential on this center. 2 17 No pseudopotential on this center. 3 17 No pseudopotential on this center. 4 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** There are 26 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 19 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 168 primitive gaussians, 65 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 209.7076377893 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 1754 LenC2= 186 LenP2D= 1326. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 62 RedAO= T NBF= 26 6 11 19 NBsUse= 62 1.00D-06 NBFU= 26 6 11 19 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (B2) Virtual (A1) (B1) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (A1) (A1) (A2) (B1) (A1) (B2) (A2) (B1) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (A2) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=3253428. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1176.18954811 A.U. after 12 cycles Convg = 0.6301D-08 -V/T = 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (B2) Virtual (A1) (B1) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (A1) (B1) (A2) (A1) (B2) (B1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A2) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.53718-101.53718 -56.14478 -9.47115 -9.47113 Alpha occ. eigenvalues -- -7.23071 -7.23069 -7.22645 -7.22643 -7.22559 Alpha occ. eigenvalues -- -7.22559 -4.23641 -2.79183 -2.78807 -2.78743 Alpha occ. eigenvalues -- -0.84261 -0.83020 -0.78820 -0.46735 -0.40536 Alpha occ. eigenvalues -- -0.39536 -0.36824 -0.35273 -0.34848 -0.34580 Alpha occ. eigenvalues -- -0.33184 -0.32042 Alpha virt. eigenvalues -- -0.06731 -0.05730 0.04787 0.05580 0.08972 Alpha virt. eigenvalues -- 0.14383 0.16970 0.17270 0.33449 0.33897 Alpha virt. eigenvalues -- 0.36464 0.36932 0.38148 0.45769 0.46049 Alpha virt. eigenvalues -- 0.46411 0.48244 0.53131 0.55126 0.55989 Alpha virt. eigenvalues -- 0.59821 0.62426 0.62501 0.66180 0.84972 Alpha virt. eigenvalues -- 0.85153 0.85164 0.85836 0.89499 0.91757 Alpha virt. eigenvalues -- 0.95006 1.00347 1.19673 1.27724 19.10943 Condensed to atoms (all electrons): 1 2 3 4 1 Al 11.272257 0.385932 0.385932 0.434651 2 Cl 0.385932 16.851135 -0.021433 -0.019647 3 Cl 0.385932 -0.021433 16.851135 -0.019647 4 Br 0.434651 -0.019647 -0.019647 6.733899 Mulliken atomic charges: 1 1 Al 0.521229 2 Cl -0.195987 3 Cl -0.195987 4 Br -0.129256 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.521229 2 Cl -0.195987 3 Cl -0.195987 4 Br -0.129256 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 900.0534 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.2173 Tot= 0.2173 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.5196 YY= -56.8173 ZZ= -56.7450 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.8410 YY= -2.4567 ZZ= -2.3844 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 64.6763 XYY= 0.0000 XXY= 0.0000 XXZ= 18.0625 XZZ= 0.0000 YZZ= 0.0000 YYZ= 23.5525 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -63.0349 YYYY= -557.3195 ZZZZ= -731.5768 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -105.1788 XXZZ= -134.2891 YYZZ= -218.1700 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.097076377893D+02 E-N=-3.212273650562D+03 KE= 1.164962278687D+03 Symmetry A1 KE= 6.168803977883D+02 Symmetry A2 KE= 4.563237470693D+01 Symmetry B1 KE= 6.619182711944D+01 Symmetry B2 KE= 4.362576790720D+02 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 1754 LenC2= 186 LenP2D= 1326. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 13 0.000000000 0.000000000 -0.014285699 2 17 0.000000000 0.000412506 0.000812278 3 17 0.000000000 -0.000412506 0.000812278 4 35 0.000000000 0.000000000 0.012661143 ------------------------------------------------------------------- Cartesian Forces: Max 0.014285699 RMS 0.005523025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012661143 RMS 0.004912210 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.25948 R2 0.00000 0.25948 R3 0.00000 0.00000 0.12884 A1 0.00000 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.00000 0.25000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.25000 D1 0.00000 0.02571 ITU= 0 Eigenvalues --- 0.02571 0.12884 0.25000 0.25000 0.25948 Eigenvalues --- 0.25948 RFO step: Lambda=-1.26631711D-03 EMin= 2.57093377D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02918991 RMS(Int)= 0.00002397 Iteration 2 RMS(Cart)= 0.00002248 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.14D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95158 -0.00007 0.00000 -0.00025 -0.00025 3.95133 R2 3.95158 -0.00007 0.00000 -0.00025 -0.00025 3.95133 R3 4.20244 0.01266 0.00000 0.09731 0.09731 4.29975 A1 2.05853 0.00239 0.00000 0.00953 0.00953 2.06806 A2 2.11233 -0.00120 0.00000 -0.00476 -0.00476 2.10756 A3 2.11233 -0.00120 0.00000 -0.00476 -0.00476 2.10756 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.012661 0.000450 NO RMS Force 0.004912 0.000300 NO Maximum Displacement 0.064843 0.001800 NO RMS Displacement 0.029183 0.001200 NO Predicted change in Energy=-6.392400D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -0.519468 2 17 0 0.000000 1.796893 -1.588700 3 17 0 0.000000 -1.796893 -1.588700 4 35 0 0.000000 0.000000 1.755864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.090953 0.000000 3 Cl 2.090953 3.593787 0.000000 4 Br 2.275332 3.796701 3.796701 0.000000 Stoichiometry AlBrCl2 Framework group C2V[C2(AlBr),SGV(Cl2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -0.527838 2 17 0 0.000000 1.796893 -1.597070 3 17 0 0.000000 -1.796893 -1.597070 4 35 0 0.000000 0.000000 1.747494 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2380060 1.1861033 0.7752399 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 26 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 19 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 168 primitive gaussians, 65 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 208.7517465986 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 1754 LenC2= 186 LenP2D= 1322. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 62 RedAO= T NBF= 26 6 11 19 NBsUse= 62 1.00D-06 NBFU= 26 6 11 19 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 (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (B2) Virtual (A1) (B1) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (A1) (B1) (A2) (A1) (B2) (B1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A2) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=3253428. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1176.19008035 A.U. after 10 cycles Convg = 0.6843D-08 -V/T = 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 1754 LenC2= 186 LenP2D= 1322. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 13 0.000000000 0.000000000 -0.000200130 2 17 0.000000000 -0.000051153 0.001055656 3 17 0.000000000 0.000051153 0.001055656 4 35 0.000000000 0.000000000 -0.001911182 ------------------------------------------------------------------- Cartesian Forces: Max 0.001911182 RMS 0.000702776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002320845 RMS 0.001331685 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.32D-04 DEPred=-6.39D-04 R= 8.33D-01 SS= 1.41D+00 RLast= 9.80D-02 DXNew= 5.0454D-01 2.9403D-01 Trust test= 8.33D-01 RLast= 9.80D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.25966 R2 0.00019 0.25966 R3 0.00597 0.00597 0.15317 A1 0.00015 0.00015 -0.02306 0.24548 A2 -0.00007 -0.00007 0.01153 0.00226 0.24887 A3 -0.00007 -0.00007 0.01153 0.00226 -0.00113 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.24887 D1 0.00000 0.02571 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02571 0.14446 0.25000 0.25089 0.25948 Eigenvalues --- 0.26088 RFO step: Lambda=-3.51497064D-05 EMin= 2.57093377D-02 Quartic linear search produced a step of -0.11822. Iteration 1 RMS(Cart)= 0.00924064 RMS(Int)= 0.00001873 Iteration 2 RMS(Cart)= 0.00001872 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.63D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95133 -0.00058 0.00003 -0.00202 -0.00199 3.94934 R2 3.95133 -0.00058 0.00003 -0.00202 -0.00199 3.94934 R3 4.29975 -0.00191 -0.01150 0.00007 -0.01143 4.28832 A1 2.06806 0.00232 -0.00113 0.00952 0.00840 2.07645 A2 2.10756 -0.00116 0.00056 -0.00476 -0.00420 2.10337 A3 2.10756 -0.00116 0.00056 -0.00476 -0.00420 2.10337 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002321 0.000450 NO RMS Force 0.001332 0.000300 NO Maximum Displacement 0.016217 0.001800 NO RMS Displacement 0.009237 0.001200 NO Predicted change in Energy=-2.591940D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -0.521999 2 17 0 0.000000 1.800460 -1.583143 3 17 0 0.000000 -1.800460 -1.583143 4 35 0 0.000000 0.000000 1.747283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.089900 0.000000 3 Cl 2.089900 3.600920 0.000000 4 Br 2.269282 3.785947 3.785947 0.000000 Stoichiometry AlBrCl2 Framework group C2V[C2(AlBr),SGV(Cl2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -0.528609 2 17 0 0.000000 1.800460 -1.589754 3 17 0 0.000000 -1.800460 -1.589754 4 35 0 0.000000 0.000000 1.740673 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2291483 1.1958708 0.7783236 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 26 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 19 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 168 primitive gaussians, 65 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 208.8744401626 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 1754 LenC2= 186 LenP2D= 1322. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 62 RedAO= T NBF= 26 6 11 19 NBsUse= 62 1.00D-06 NBFU= 26 6 11 19 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 (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (B2) Virtual (A1) (B1) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (A1) (B1) (A2) (A1) (B2) (B1) (B2) (A1) (B1) (A1) (A1) (B2) (B2) (A2) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=3253428. SCF Done: E(RB3LYP) = -1176.19011813 A.U. after 8 cycles Convg = 0.3802D-08 -V/T = 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 1754 LenC2= 186 LenP2D= 1322. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 13 0.000000000 0.000000000 -0.000992289 2 17 0.000000000 0.000081968 0.000604503 3 17 0.000000000 -0.000081968 0.000604503 4 35 0.000000000 0.000000000 -0.000216716 ------------------------------------------------------------------- Cartesian Forces: Max 0.000992289 RMS 0.000384695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001480742 RMS 0.000701789 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -3.78D-05 DEPred=-2.59D-05 R= 1.46D+00 SS= 1.41D+00 RLast= 1.56D-02 DXNew= 5.0454D-01 4.6899D-02 Trust test= 1.46D+00 RLast= 1.56D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.25736 R2 -0.00212 0.25736 R3 0.00331 0.00331 0.16009 A1 0.01573 0.01573 0.01183 0.16573 A2 -0.00786 -0.00786 -0.00591 0.04213 0.22893 A3 -0.00786 -0.00786 -0.00591 0.04213 -0.02107 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.22893 D1 0.00000 0.02571 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02571 0.11429 0.16343 0.25000 0.25948 Eigenvalues --- 0.26120 RFO step: Lambda=-1.43014352D-05 EMin= 2.57093377D-02 Quartic linear search produced a step of 0.69487. Iteration 1 RMS(Cart)= 0.01077647 RMS(Int)= 0.00004247 Iteration 2 RMS(Cart)= 0.00004150 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.75D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.94934 -0.00024 -0.00138 -0.00067 -0.00205 3.94729 R2 3.94934 -0.00024 -0.00138 -0.00067 -0.00205 3.94729 R3 4.28832 -0.00022 -0.00794 0.00536 -0.00259 4.28573 A1 2.07645 0.00148 0.00583 0.00683 0.01267 2.08912 A2 2.10337 -0.00074 -0.00292 -0.00342 -0.00633 2.09703 A3 2.10337 -0.00074 -0.00292 -0.00342 -0.00633 2.09703 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001481 0.000450 NO RMS Force 0.000702 0.000300 NO Maximum Displacement 0.013251 0.001800 NO RMS Displacement 0.010764 0.001200 NO Predicted change in Energy=-1.495340D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -0.527642 2 17 0 0.000000 1.806205 -1.576816 3 17 0 0.000000 -1.806205 -1.576816 4 35 0 0.000000 0.000000 1.740271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.088813 0.000000 3 Cl 2.088813 3.612410 0.000000 4 Br 2.267913 3.776961 3.776961 0.000000 Stoichiometry AlBrCl2 Framework group C2V[C2(AlBr),SGV(Cl2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -0.532989 2 17 0 0.000000 1.806205 -1.582162 3 17 0 0.000000 -1.806205 -1.582162 4 35 0 0.000000 0.000000 1.734924 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2149897 1.2047937 0.7803435 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 26 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 19 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 168 primitive gaussians, 65 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 208.8895309771 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 1754 LenC2= 186 LenP2D= 1322. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 62 RedAO= T NBF= 26 6 11 19 NBsUse= 62 1.00D-06 NBFU= 26 6 11 19 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 (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (B2) Virtual (A1) (B1) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (A1) (B1) (A2) (A1) (B2) (B1) (B2) (A1) (B1) (A1) (A1) (B2) (B2) (A2) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=3253428. SCF Done: E(RB3LYP) = -1176.19013556 A.U. after 8 cycles Convg = 0.3567D-08 -V/T = 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 1754 LenC2= 186 LenP2D= 1322. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 13 0.000000000 0.000000000 -0.000487901 2 17 0.000000000 0.000109429 0.000081920 3 17 0.000000000 -0.000109429 0.000081920 4 35 0.000000000 0.000000000 0.000324060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000487901 RMS 0.000178053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000331048 RMS 0.000198251 Search for a local minimum. Step number 4 out of a maximum of 20 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 1 2 3 4 DE= -1.74D-05 DEPred=-1.50D-05 R= 1.17D+00 SS= 1.41D+00 RLast= 1.60D-02 DXNew= 5.0454D-01 4.7985D-02 Trust test= 1.17D+00 RLast= 1.60D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.25920 R2 -0.00027 0.25920 R3 0.00540 0.00540 0.14825 A1 0.01347 0.01347 -0.00711 0.14578 A2 -0.00673 -0.00673 0.00355 0.05211 0.22395 A3 -0.00673 -0.00673 0.00355 0.05211 -0.02605 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.22395 D1 0.00000 0.02571 ITU= 1 1 1 0 Eigenvalues --- 0.02571 0.08886 0.14948 0.25000 0.25948 Eigenvalues --- 0.26252 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-8.44938706D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.21413 -0.21413 Iteration 1 RMS(Cart)= 0.00284601 RMS(Int)= 0.00000373 Iteration 2 RMS(Cart)= 0.00000352 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.87D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.94729 0.00005 -0.00044 0.00030 -0.00014 3.94715 R2 3.94729 0.00005 -0.00044 0.00030 -0.00014 3.94715 R3 4.28573 0.00032 -0.00055 0.00302 0.00247 4.28820 A1 2.08912 0.00033 0.00271 0.00105 0.00376 2.09288 A2 2.09703 -0.00017 -0.00136 -0.00052 -0.00188 2.09515 A3 2.09703 -0.00017 -0.00136 -0.00052 -0.00188 2.09515 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000331 0.000450 YES RMS Force 0.000198 0.000300 YES Maximum Displacement 0.003862 0.001800 NO RMS Displacement 0.002845 0.001200 NO Predicted change in Energy=-1.326001D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -0.529686 2 17 0 0.000000 1.808111 -1.575424 3 17 0 0.000000 -1.808111 -1.575424 4 35 0 0.000000 0.000000 1.739532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.088740 0.000000 3 Cl 2.088740 3.616223 0.000000 4 Br 2.269218 3.776003 3.776003 0.000000 Stoichiometry AlBrCl2 Framework group C2V[C2(AlBr),SGV(Cl2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -0.534970 2 17 0 0.000000 1.808111 -1.580708 3 17 0 0.000000 -1.808111 -1.580708 4 35 0 0.000000 0.000000 1.734248 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2103215 1.2060844 0.7803037 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 26 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 19 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 168 primitive gaussians, 65 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 208.8450703990 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 1754 LenC2= 186 LenP2D= 1326. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 62 RedAO= T NBF= 26 6 11 19 NBsUse= 62 1.00D-06 NBFU= 26 6 11 19 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 (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (B2) Virtual (A1) (B1) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (A1) (B1) (A2) (A1) (B2) (B1) (B2) (A1) (B1) (A1) (A1) (B2) (B2) (A2) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=3253428. SCF Done: E(RB3LYP) = -1176.19013696 A.U. after 7 cycles Convg = 0.6214D-08 -V/T = 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 1754 LenC2= 186 LenP2D= 1326. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 13 0.000000000 0.000000000 0.000001306 2 17 0.000000000 0.000036905 -0.000014868 3 17 0.000000000 -0.000036905 -0.000014868 4 35 0.000000000 0.000000000 0.000028431 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036905 RMS 0.000018203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000039391 RMS 0.000024605 Search for a local minimum. Step number 5 out of a maximum of 20 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 1 2 3 4 5 DE= -1.40D-06 DEPred=-1.33D-06 R= 1.05D+00 SS= 1.41D+00 RLast= 5.23D-03 DXNew= 5.0454D-01 1.5686D-02 Trust test= 1.05D+00 RLast= 5.23D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.25904 R2 -0.00044 0.25904 R3 0.00056 0.00056 0.14440 A1 0.00860 0.00860 -0.01070 0.14450 A2 -0.00430 -0.00430 0.00535 0.05275 0.22362 A3 -0.00430 -0.00430 0.00535 0.05275 -0.02638 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.22362 D1 0.00000 0.02571 ITU= 1 1 1 1 0 Eigenvalues --- 0.02571 0.08741 0.14742 0.25000 0.25948 Eigenvalues --- 0.25992 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.09220 -0.10920 0.01700 Iteration 1 RMS(Cart)= 0.00016602 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.23D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.94715 0.00004 0.00002 0.00013 0.00015 3.94730 R2 3.94715 0.00004 0.00002 0.00013 0.00015 3.94730 R3 4.28820 0.00003 0.00027 -0.00005 0.00022 4.28842 A1 2.09288 0.00001 0.00013 0.00003 0.00016 2.09304 A2 2.09515 -0.00001 -0.00007 -0.00001 -0.00008 2.09507 A3 2.09515 -0.00001 -0.00007 -0.00001 -0.00008 2.09507 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.000285 0.001800 YES RMS Displacement 0.000166 0.001200 YES Predicted change in Energy=-1.045080D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0887 -DE/DX = 0.0 ! ! R2 R(1,3) 2.0887 -DE/DX = 0.0 ! ! R3 R(1,4) 2.2692 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.9133 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.0433 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.0433 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -0.529686 2 17 0 0.000000 1.808111 -1.575424 3 17 0 0.000000 -1.808111 -1.575424 4 35 0 0.000000 0.000000 1.739532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.088740 0.000000 3 Cl 2.088740 3.616223 0.000000 4 Br 2.269218 3.776003 3.776003 0.000000 Stoichiometry AlBrCl2 Framework group C2V[C2(AlBr),SGV(Cl2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -0.534970 2 17 0 0.000000 1.808111 -1.580708 3 17 0 0.000000 -1.808111 -1.580708 4 35 0 0.000000 0.000000 1.734248 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2103215 1.2060844 0.7803037 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (B2) Virtual (A1) (B1) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (A1) (B1) (A2) (A1) (B2) (B1) (B2) (A1) (B1) (A1) (A1) (B2) (B2) (A2) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.53979-101.53978 -56.14790 -9.47375 -9.47373 Alpha occ. eigenvalues -- -7.23333 -7.23331 -7.22902 -7.22901 -7.22818 Alpha occ. eigenvalues -- -7.22818 -4.23868 -2.79421 -2.79025 -2.78977 Alpha occ. eigenvalues -- -0.84472 -0.83299 -0.78132 -0.46806 -0.40761 Alpha occ. eigenvalues -- -0.39279 -0.36953 -0.35309 -0.35104 -0.34730 Alpha occ. eigenvalues -- -0.32706 -0.31724 Alpha virt. eigenvalues -- -0.07135 -0.05943 0.04786 0.05087 0.08904 Alpha virt. eigenvalues -- 0.14390 0.16491 0.17416 0.33290 0.33740 Alpha virt. eigenvalues -- 0.36289 0.37749 0.37988 0.45469 0.45953 Alpha virt. eigenvalues -- 0.46149 0.48498 0.53257 0.55051 0.56071 Alpha virt. eigenvalues -- 0.59616 0.61720 0.62010 0.65785 0.84727 Alpha virt. eigenvalues -- 0.84885 0.84919 0.85562 0.89728 0.91334 Alpha virt. eigenvalues -- 0.95095 0.99838 1.19931 1.27351 19.06155 Condensed to atoms (all electrons): 1 2 3 4 1 Al 11.271568 0.385567 0.385567 0.419481 2 Cl 0.385567 16.844225 -0.019486 -0.019450 3 Cl 0.385567 -0.019486 16.844225 -0.019450 4 Br 0.419481 -0.019450 -0.019450 6.775522 Mulliken atomic charges: 1 1 Al 0.537816 2 Cl -0.190857 3 Cl -0.190857 4 Br -0.156103 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.537816 2 Cl -0.190857 3 Cl -0.190857 4 Br -0.156103 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 910.0949 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.1128 Tot= 0.1128 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.5834 YY= -56.7502 ZZ= -56.8310 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.8048 YY= -2.3620 ZZ= -2.4428 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 64.1444 XYY= 0.0000 XXY= 0.0000 XXZ= 17.8963 XZZ= 0.0000 YZZ= 0.0000 YYZ= 23.3141 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -63.2400 YYYY= -564.0730 ZZZZ= -739.3936 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -106.6115 XXZZ= -135.5289 YYZZ= -220.8447 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.088450703990D+02 E-N=-3.210452107956D+03 KE= 1.164928555112D+03 Symmetry A1 KE= 6.168583265767D+02 Symmetry A2 KE= 4.563138263356D+01 Symmetry B1 KE= 6.619379393477D+01 Symmetry B2 KE= 4.362450519674D+02 1\1\GINC-CX1-14-33-1\FOpt\RB3LYP\Gen\Al1Br1Cl2\SCAN-USER-1\25-Feb-2013 \0\\# opt b3lyp/gen geom=connectivity gfinput pseudo=read\\Monomer Opt imisation\\0,1\Al,0.,0.,-0.5296861474\Cl,0.,1.8081113806,-1.5754243515 \Cl,0.,-1.8081113806,-1.5754243515\Br,0.,0.,1.7395318504\\Version=EM64 L-G09RevC.01\State=1-A1\HF=-1176.190137\RMSD=6.214e-09\RMSF=1.820e-05\ Dipole=0.,0.,-0.0443721\Quadrupole=3.5722575,-1.7560997,-1.8161578,0., 0.,0.\PG=C02V [C2(Al1Br1),SGV(Cl2)]\\@ NOTHING RESEMBLES A NEW PHENOMENON AS MUCH AS A MISTAKE. -- ENRICO FERMI (?) Job cpu time: 0 days 0 hours 1 minutes 14.3 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 25 16:34:20 2013.