Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/83055/Gau-18544.inp" -scrdir="/home/scan-user-1/run/83055/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 18545. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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 D.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, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 17-Nov-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5757627.cx1b/rwf ----------------------------------------------------- # opt b3lyp/gen geom=connectivity pseudo=read gfinput ----------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(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=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- MeMgCl Opt gen -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Mg -0.00402 0.04322 0.46663 Cl 0.01508 -0.16143 -1.74288 C -0.02197 0.23504 2.53748 H 0.57762 1.09156 2.86409 H -1.03941 0.38146 2.91587 H 0.38556 -0.65748 3.02445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.219 estimate D2E/DX2 ! ! R2 R(1,3) 2.0798 estimate D2E/DX2 ! ! R3 R(3,4) 1.0954 estimate D2E/DX2 ! ! R4 R(3,5) 1.0954 estimate D2E/DX2 ! ! R5 R(3,6) 1.0954 estimate D2E/DX2 ! ! A1 A(1,3,4) 111.3641 estimate D2E/DX2 ! ! A2 A(1,3,5) 111.3648 estimate D2E/DX2 ! ! A3 A(1,3,6) 111.3647 estimate D2E/DX2 ! ! A4 A(4,3,5) 107.5132 estimate D2E/DX2 ! ! A5 A(4,3,6) 107.5136 estimate D2E/DX2 ! ! A6 A(5,3,6) 107.5132 estimate D2E/DX2 ! ! A7 L(2,1,3,5,-1) 179.9987 estimate D2E/DX2 ! ! A8 L(2,1,3,5,-2) 180.0005 estimate D2E/DX2 ! ! D1 D(4,3,6,5) 115.4972 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 24 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -0.004022 0.043218 0.466634 2 17 0 0.015077 -0.161434 -1.742876 3 6 0 -0.021969 0.235038 2.537479 4 1 0 0.577617 1.091555 2.864090 5 1 0 -1.039414 0.381455 2.915866 6 1 0 0.385557 -0.657478 3.024447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mg 0.000000 2 Cl 2.219050 0.000000 3 C 2.079787 4.298837 0.000000 4 H 2.680505 4.807345 1.095354 0.000000 5 H 2.680518 4.807344 1.095358 1.766837 0.000000 6 H 2.680514 4.807357 1.095354 1.766838 1.766837 6 6 H 0.000000 This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry CH3ClMg Framework group C1[X(CH3ClMg)] Deg. of freedom 12 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 12 0 -0.468646 0.000005 -0.001508 2 17 0 1.750392 -0.000003 0.005576 3 6 0 -2.548423 -0.000001 -0.008101 4 1 0 -2.945387 -0.786048 -0.659523 5 1 0 -2.950653 -0.170040 0.996442 6 1 0 -2.946337 0.956072 -0.365015 --------------------------------------------------------------------- Rotational constants (GHZ): 160.6345107 2.3321632 2.3321632 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 12 2 D and up 1 237.5484804 -10.00000000 0.00000000 2 47.7520367 -55.89939680 0.00000000 2 10.7837852 -20.13919570 0.00000000 2 3.1992124 -7.06791070 0.00000000 2 1.0636953 -0.81331090 0.00000000 S - D 0 348.3008631 3.00000000 0.00000000 1 59.4680133 44.00756600 0.00000000 2 19.0767582 107.38613440 0.00000000 2 5.2965613 35.82890880 0.00000000 2 1.3867373 10.11434350 0.00000000 P - D 0 1256.8739085 5.00000000 0.00000000 1 189.8608839 117.10536720 0.00000000 2 54.6949631 420.59720730 0.00000000 2 13.8990137 107.61229590 0.00000000 2 3.9597181 29.10025760 0.00000000 2 1.2552787 7.08755700 0.00000000 2 17 7 D and up 1 94.8130000 -10.00000000 0.00000000 2 165.6440000 66.27291700 0.00000000 2 30.8317000 -28.96859500 0.00000000 2 10.5841000 -12.86633700 0.00000000 2 3.7704000 -1.71021700 0.00000000 S - D 0 128.8391000 3.00000000 0.00000000 1 120.3786000 12.85285100 0.00000000 2 63.5622000 275.67239800 0.00000000 2 18.0695000 115.67771200 0.00000000 2 3.8142000 35.06060900 0.00000000 P - D 0 216.5263000 5.00000000 0.00000000 1 46.5723000 7.47948600 0.00000000 2 147.4685000 613.03200000 0.00000000 2 48.9869000 280.80068500 0.00000000 2 13.2096000 107.87882400 0.00000000 2 3.1831000 15.34395600 0.00000000 3 6 No pseudopotential on this center. 4 1 No pseudopotential on this center. 5 1 No pseudopotential on this center. 6 1 No pseudopotential on this center. ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 2 1.00 0.000000000000 0.7250000000D+00 -0.4058454176D+00 0.1112000000D+00 0.1168870451D+01 S 1 1.00 0.000000000000 0.4040000000D-01 0.1000000000D+01 P 2 1.00 0.000000000000 0.1240000000D+01 -0.7497529903D-01 0.1346000000D+00 0.1017818287D+01 P 1 1.00 0.000000000000 0.4220000000D-01 0.1000000000D+01 **** 2 0 S 2 1.00 0.000000000000 0.2231000000D+01 -0.4900589089D+00 0.4720000000D+00 0.1254268423D+01 S 1 1.00 0.000000000000 0.1631000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.6296000000D+01 -0.6356409792D-01 0.6333000000D+00 0.1014135467D+01 P 1 1.00 0.000000000000 0.1819000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1100000000D+01 0.1000000000D+01 **** 5 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1100000000D+01 0.1000000000D+01 **** 6 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1100000000D+01 0.1000000000D+01 **** There are 46 symmetry adapted cartesian basis functions of A symmetry. There are 45 symmetry adapted basis functions of A symmetry. 45 basis functions, 73 primitive gaussians, 46 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 24.6525546197 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 231 NPrTT= 772 LenC2= 232 LenP2D= 726. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 45 RedAO= T EigKep= 1.59D-02 NBF= 45 NBsUse= 45 1.00D-06 EigRej= -1.00D+00 NBFU= 45 ExpMin= 4.04D-02 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1426694. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -55.7684827251 A.U. after 9 cycles NFock= 9 Conv=0.26D-08 -V/T= 2.2224 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.15359 -0.76043 -0.66339 -0.38447 -0.38447 Alpha occ. eigenvalues -- -0.33807 -0.29539 -0.29539 -0.26885 Alpha virt. eigenvalues -- -0.04544 -0.01377 -0.01376 0.05298 0.13797 Alpha virt. eigenvalues -- 0.13797 0.20754 0.20754 0.21407 0.37310 Alpha virt. eigenvalues -- 0.56232 0.56232 0.58396 0.75145 0.75172 Alpha virt. eigenvalues -- 0.75172 0.87879 0.87879 0.97510 1.05041 Alpha virt. eigenvalues -- 1.43435 1.43436 1.73395 2.05657 2.09044 Alpha virt. eigenvalues -- 2.09044 2.29531 2.29531 2.57947 2.81783 Alpha virt. eigenvalues -- 2.81783 3.12748 3.28598 3.43096 3.43096 Alpha virt. eigenvalues -- 7.69317 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Mg 0.576226 0.324467 0.358700 -0.023854 -0.023854 -0.023855 2 Cl 0.324467 7.140386 -0.000049 0.000000 0.000000 0.000000 3 C 0.358700 -0.000049 5.221643 0.378127 0.378130 0.378128 4 H -0.023854 0.000000 0.378127 0.569780 -0.023245 -0.023245 5 H -0.023854 0.000000 0.378130 -0.023245 0.569775 -0.023243 6 H -0.023855 0.000000 0.378128 -0.023245 -0.023243 0.569779 Mulliken charges: 1 1 Mg 0.812170 2 Cl -0.464803 3 C -0.714678 4 H 0.122437 5 H 0.122437 6 H 0.122436 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Mg 0.812170 2 Cl -0.464803 3 C -0.347368 Electronic spatial extent (au): = 388.7641 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.9674 Y= 0.0000 Z= -0.0096 Tot= 2.9674 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.6169 YY= -25.4059 ZZ= -25.4060 XY= 0.0000 XZ= -0.0452 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.4739 YY= 4.7371 ZZ= 4.7369 XY= 0.0000 XZ= -0.0452 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.2766 YYY= 0.2434 ZZZ= 0.4461 XYY= 0.3764 XXY= 0.0001 XXZ= 0.0176 XZZ= 0.3737 YZZ= -0.2433 YYZ= -0.4417 XYZ= 0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -673.5688 YYYY= -41.3928 ZZZZ= -41.4170 XXXY= -0.0002 XXXZ= -1.0996 YYYX= -0.7838 YYYZ= -0.0024 ZZZX= -2.3389 ZZZY= 0.0075 XXYY= -109.3777 XXZZ= -109.3612 YYZZ= -13.7896 XXYZ= -0.0050 YYXZ= 1.1224 ZZXY= 0.7838 N-N= 2.465255461972D+01 E-N=-1.736053436694D+02 KE= 4.562052631009D+01 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 231 NPrTT= 772 LenC2= 232 LenP2D= 726. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 12 -0.000088441 0.000995424 0.010695177 2 17 0.000079708 -0.000847787 -0.009156893 3 6 0.000030734 -0.000278726 -0.003000341 4 1 -0.000004176 0.000046422 0.000485476 5 1 -0.000008399 0.000043233 0.000487251 6 1 -0.000009427 0.000041434 0.000489330 ------------------------------------------------------------------- Cartesian Forces: Max 0.010695177 RMS 0.003413685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009196401 RMS 0.002504531 Search for a local minimum. Step number 1 out of a maximum of 24 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 R4 R5 R1 0.18060 R2 0.00000 0.12415 R3 0.00000 0.00000 0.34201 R4 0.00000 0.00000 0.00000 0.34201 R5 0.00000 0.00000 0.00000 0.00000 0.34201 A1 0.00000 0.00000 0.00000 0.00000 0.00000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 A7 0.00000 0.00000 0.00000 0.00000 0.00000 A8 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.16000 A2 0.00000 0.16000 A3 0.00000 0.00000 0.16000 A4 0.00000 0.00000 0.00000 0.16000 A5 0.00000 0.00000 0.00000 0.00000 0.16000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 A7 0.00000 0.00000 0.00000 0.00000 0.00000 A8 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A6 A7 A8 D1 A6 0.16000 A7 0.00000 0.01433 A8 0.00000 0.00000 0.01433 D1 0.00000 0.00000 0.00000 0.00230 ITU= 0 Eigenvalues --- 0.01433 0.01433 0.07663 0.12415 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.18060 0.34201 Eigenvalues --- 0.34201 0.34201 RFO step: Lambda=-4.94086710D-04 EMin= 1.43295431D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01104208 RMS(Int)= 0.00000665 Iteration 2 RMS(Cart)= 0.00000464 RMS(Int)= 0.00000494 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000494 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.19340 0.00920 0.00000 0.05078 0.05078 4.24418 R2 3.93023 -0.00155 0.00000 -0.01240 -0.01240 3.91783 R3 2.06992 0.00018 0.00000 0.00052 0.00052 2.07044 R4 2.06993 0.00018 0.00000 0.00053 0.00053 2.07046 R5 2.06992 0.00018 0.00000 0.00053 0.00053 2.07044 A1 1.94367 0.00027 0.00000 0.00269 0.00269 1.94636 A2 1.94368 0.00027 0.00000 0.00269 0.00269 1.94637 A3 1.94368 0.00027 0.00000 0.00273 0.00273 1.94641 A4 1.87646 -0.00007 0.00000 -0.00283 -0.00285 1.87361 A5 1.87647 -0.00039 0.00000 -0.00288 -0.00289 1.87358 A6 1.87646 -0.00040 0.00000 -0.00294 -0.00295 1.87351 A7 3.14157 -0.00001 0.00000 -0.00049 -0.00049 3.14108 A8 3.14160 0.00000 0.00000 -0.00017 -0.00017 3.14143 D1 2.01581 -0.00048 0.00000 -0.00620 -0.00619 2.00961 Item Value Threshold Converged? Maximum Force 0.009196 0.000450 NO RMS Force 0.002505 0.000300 NO Maximum Displacement 0.036600 0.001800 NO RMS Displacement 0.011042 0.001200 NO Predicted change in Energy=-2.477307D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -0.003678 0.043917 0.474027 2 17 0 0.014963 -0.163230 -1.762244 3 6 0 -0.021945 0.235125 2.538337 4 1 0 0.577064 1.091250 2.867952 5 1 0 -1.038678 0.381662 2.919393 6 1 0 0.385120 -0.656371 3.028176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mg 0.000000 2 Cl 2.245922 0.000000 3 C 2.073227 4.319149 0.000000 4 H 2.676760 4.829947 1.095631 0.000000 5 H 2.676773 4.829574 1.095638 1.765442 0.000000 6 H 2.676797 4.829940 1.095632 1.765415 1.765375 6 6 H 0.000000 Stoichiometry CH3ClMg Framework group C1[X(CH3ClMg)] Deg. of freedom 12 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 12 0 -0.481998 -0.000284 -0.000246 2 17 0 1.763923 0.000096 0.000083 3 6 0 -2.555225 0.000163 0.000147 4 1 0 -2.957277 -0.996516 0.213204 5 1 0 -2.956824 0.683110 0.756932 6 1 0 -2.957267 0.314202 -0.969467 --------------------------------------------------------------------- Rotational constants (GHZ): 160.8940255 2.3051472 2.3051458 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 46 symmetry adapted cartesian basis functions of A symmetry. There are 45 symmetry adapted basis functions of A symmetry. 45 basis functions, 73 primitive gaussians, 46 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 24.5873707290 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 231 NPrTT= 772 LenC2= 232 LenP2D= 726. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 45 RedAO= T EigKep= 1.59D-02 NBF= 45 NBsUse= 45 1.00D-06 EigRej= -1.00D+00 NBFU= 45 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.900102 0.435676 -0.001436 0.000694 Ang= 51.66 deg. ExpMin= 4.04D-02 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1426694. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -55.7688117360 A.U. after 8 cycles NFock= 8 Conv=0.17D-08 -V/T= 2.2226 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 231 NPrTT= 772 LenC2= 232 LenP2D= 726. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 12 -0.000046247 0.000324537 0.003513534 2 17 0.000028742 -0.000288115 -0.003111949 3 6 0.000013244 -0.000123354 -0.001198116 4 1 -0.000000261 0.000028665 0.000269736 5 1 -0.000003488 0.000030955 0.000262101 6 1 0.000008010 0.000027312 0.000264693 ------------------------------------------------------------------- Cartesian Forces: Max 0.003513534 RMS 0.001151941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003125387 RMS 0.000852912 Search for a local minimum. Step number 2 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.29D-04 DEPred=-2.48D-04 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 5.31D-02 DXNew= 5.0454D-01 1.5928D-01 Trust test= 1.33D+00 RLast= 5.31D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.12293 R2 0.00739 0.12334 R3 -0.00191 0.00029 0.34197 R4 -0.00184 0.00028 -0.00005 0.34196 R5 -0.00183 0.00028 -0.00005 -0.00005 0.34197 A1 -0.00581 0.00093 -0.00013 -0.00013 -0.00013 A2 -0.00567 0.00090 -0.00013 -0.00013 -0.00013 A3 -0.00583 0.00093 -0.00013 -0.00013 -0.00013 A4 0.00796 -0.00132 0.00016 0.00016 0.00016 A5 0.00549 -0.00086 0.00013 0.00013 0.00013 A6 0.00513 -0.00079 0.00013 0.00012 0.00012 A7 -0.00051 0.00010 -0.00001 -0.00001 -0.00001 A8 -0.00004 0.00001 0.00000 0.00000 0.00000 D1 -0.00379 0.00072 -0.00005 -0.00005 -0.00005 A1 A2 A3 A4 A5 A1 0.15967 A2 -0.00033 0.15967 A3 -0.00034 -0.00033 0.15966 A4 0.00039 0.00039 0.00039 0.15958 A5 0.00034 0.00034 0.00035 -0.00041 0.15965 A6 0.00034 0.00034 0.00034 -0.00042 -0.00034 A7 -0.00001 -0.00001 -0.00001 0.00000 0.00001 A8 0.00000 0.00000 0.00000 0.00000 0.00000 D1 -0.00007 -0.00007 -0.00007 0.00001 0.00010 A6 A7 A8 D1 A6 0.15967 A7 0.00001 0.01433 A8 0.00000 0.00000 0.01433 D1 0.00012 0.00002 0.00000 0.00244 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01433 0.01433 0.07531 0.11598 0.13042 Eigenvalues --- 0.16000 0.16000 0.16000 0.16043 0.34192 Eigenvalues --- 0.34201 0.34201 RFO step: Lambda=-1.28493449D-06 EMin= 1.43295165D-02 Quartic linear search produced a step of 0.54659. Iteration 1 RMS(Cart)= 0.00676641 RMS(Int)= 0.00000816 Iteration 2 RMS(Cart)= 0.00000754 RMS(Int)= 0.00000647 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000647 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.24418 0.00313 0.02776 0.00008 0.02783 4.27201 R2 3.91783 -0.00040 -0.00678 0.00139 -0.00539 3.91244 R3 2.07044 0.00010 0.00029 0.00019 0.00047 2.07091 R4 2.07046 0.00010 0.00029 0.00017 0.00046 2.07091 R5 2.07044 0.00010 0.00029 0.00017 0.00045 2.07090 A1 1.94636 0.00015 0.00147 0.00094 0.00241 1.94878 A2 1.94637 0.00014 0.00147 0.00087 0.00234 1.94872 A3 1.94641 0.00015 0.00149 0.00093 0.00242 1.94883 A4 1.87361 -0.00005 -0.00156 -0.00109 -0.00266 1.87096 A5 1.87358 -0.00022 -0.00158 -0.00104 -0.00262 1.87096 A6 1.87351 -0.00020 -0.00161 -0.00082 -0.00244 1.87107 A7 3.14108 0.00003 -0.00027 0.00308 0.00281 3.14390 A8 3.14143 0.00000 -0.00009 0.00027 0.00018 3.14162 D1 2.00961 -0.00026 -0.00338 -0.00217 -0.00554 2.00407 Item Value Threshold Converged? Maximum Force 0.003125 0.000450 NO RMS Force 0.000853 0.000300 NO Maximum Displacement 0.021844 0.001800 NO RMS Displacement 0.006767 0.001200 NO Predicted change in Energy=-4.370866D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -0.006047 0.044384 0.477069 2 17 0 0.016637 -0.164426 -1.773803 3 6 0 -0.022081 0.235124 2.538576 4 1 0 0.576875 1.090817 2.870231 5 1 0 -1.037688 0.381969 2.923196 6 1 0 0.385151 -0.655514 3.030371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mg 0.000000 2 Cl 2.260651 0.000000 3 C 2.070374 4.331022 0.000000 4 H 2.676199 4.843196 1.095880 0.000000 5 H 2.676150 4.844785 1.095879 1.764109 0.000000 6 H 2.676237 4.843249 1.095872 1.764107 1.764179 6 6 H 0.000000 Stoichiometry CH3ClMg Framework group C1[X(CH3ClMg)] Deg. of freedom 12 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 12 0 -0.489064 0.001554 -0.000666 2 17 0 1.771586 -0.000523 0.000224 3 6 0 -2.559436 -0.000930 0.000385 4 1 0 -2.963199 -0.128175 1.011196 5 1 0 -2.965129 0.937231 -0.394858 6 1 0 -2.963256 -0.813225 -0.614467 --------------------------------------------------------------------- Rotational constants (GHZ): 161.1227512 2.2896812 2.2896788 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 46 symmetry adapted cartesian basis functions of A symmetry. There are 45 symmetry adapted basis functions of A symmetry. 45 basis functions, 73 primitive gaussians, 46 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 24.5483553360 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 231 NPrTT= 772 LenC2= 232 LenP2D= 726. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 45 RedAO= T EigKep= 1.59D-02 NBF= 45 NBsUse= 45 1.00D-06 EigRej= -1.00D+00 NBFU= 45 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.815190 0.579194 0.000004 -0.000020 Ang= 70.79 deg. ExpMin= 4.04D-02 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1426694. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -55.7688579806 A.U. after 7 cycles NFock= 7 Conv=0.84D-08 -V/T= 2.2227 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 231 NPrTT= 772 LenC2= 232 LenP2D= 726. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 12 0.000044235 -0.000009407 0.000004873 2 17 -0.000015012 -0.000002050 -0.000035709 3 6 -0.000025352 -0.000001954 -0.000096468 4 1 0.000004318 0.000019345 0.000034566 5 1 -0.000005967 0.000004565 0.000058318 6 1 -0.000002223 -0.000010499 0.000034420 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096468 RMS 0.000033226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000068523 RMS 0.000032807 Search for a local minimum. Step number 3 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.62D-05 DEPred=-4.37D-05 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 2.97D-02 DXNew= 5.0454D-01 8.9001D-02 Trust test= 1.06D+00 RLast= 2.97D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.11590 R2 0.00777 0.12339 R3 -0.00290 0.00042 0.34192 R4 -0.00279 0.00041 -0.00009 0.34192 R5 -0.00268 0.00039 -0.00009 -0.00008 0.34193 A1 -0.00838 0.00129 -0.00023 -0.00022 -0.00022 A2 -0.00962 0.00147 -0.00025 -0.00025 -0.00024 A3 -0.00814 0.00125 -0.00022 -0.00022 -0.00021 A4 0.01308 -0.00208 0.00030 0.00030 0.00030 A5 0.00739 -0.00111 0.00022 0.00022 0.00021 A6 0.00766 -0.00113 0.00023 0.00022 0.00022 A7 0.00187 -0.00027 0.00004 0.00004 0.00004 A8 -0.00009 0.00002 0.00000 0.00000 0.00000 D1 -0.00715 0.00126 -0.00008 -0.00009 -0.00009 A1 A2 A3 A4 A5 A1 0.15945 A2 -0.00059 0.15939 A3 -0.00054 -0.00059 0.15946 A4 0.00067 0.00066 0.00067 0.15935 A5 0.00056 0.00063 0.00055 -0.00075 0.15945 A6 0.00057 0.00062 0.00057 -0.00074 -0.00057 A7 0.00006 0.00002 0.00007 0.00002 -0.00011 A8 0.00000 0.00000 0.00000 0.00000 0.00000 D1 -0.00009 0.00000 -0.00012 -0.00018 0.00022 A6 A7 A8 D1 A6 0.15942 A7 -0.00008 0.01441 A8 0.00000 0.00000 0.01433 D1 0.00018 -0.00017 0.00001 0.00283 ITU= 1 1 0 Eigenvalues --- 0.01433 0.01437 0.07373 0.11208 0.12824 Eigenvalues --- 0.16000 0.16000 0.16003 0.16063 0.34186 Eigenvalues --- 0.34201 0.34201 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-6.89936648D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.01293 -0.01293 Iteration 1 RMS(Cart)= 0.00271370 RMS(Int)= 0.00000542 Iteration 2 RMS(Cart)= 0.00000644 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.27201 0.00004 0.00036 0.00010 0.00046 4.27247 R2 3.91244 0.00003 -0.00007 0.00028 0.00021 3.91265 R3 2.07091 0.00003 0.00001 0.00008 0.00009 2.07100 R4 2.07091 0.00003 0.00001 0.00008 0.00008 2.07099 R5 2.07090 0.00002 0.00001 0.00007 0.00007 2.07097 A1 1.94878 0.00001 0.00003 0.00013 0.00017 1.94894 A2 1.94872 0.00005 0.00003 0.00039 0.00042 1.94914 A3 1.94883 0.00000 0.00003 0.00009 0.00012 1.94895 A4 1.87096 -0.00001 -0.00003 -0.00023 -0.00027 1.87069 A5 1.87096 -0.00002 -0.00003 -0.00016 -0.00019 1.87077 A6 1.87107 -0.00004 -0.00003 -0.00027 -0.00030 1.87077 A7 3.14390 -0.00007 0.00004 -0.00486 -0.00482 3.13907 A8 3.14162 0.00000 0.00000 0.00014 0.00015 3.14176 D1 2.00407 -0.00004 -0.00007 -0.00048 -0.00055 2.00352 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.007566 0.001800 YES RMS Displacement 0.002714 0.001200 YES Predicted change in Energy=-2.108941D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -0.002044 0.043891 0.476989 2 17 0 0.013987 -0.164154 -1.774257 3 6 0 -0.021896 0.235109 2.538528 4 1 0 0.576320 1.090954 2.871275 5 1 0 -1.038108 0.381873 2.921699 6 1 0 0.384586 -0.655320 3.031406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mg 0.000000 2 Cl 2.260895 0.000000 3 C 2.070484 4.331375 0.000000 4 H 2.676463 4.844841 1.095926 0.000000 5 H 2.676615 4.843248 1.095923 1.764006 0.000000 6 H 2.676458 4.844892 1.095911 1.764051 1.764048 6 6 H 0.000000 Stoichiometry CH3ClMg Framework group C1[X(CH3ClMg)] Deg. of freedom 12 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 12 0 -0.489127 -0.001366 0.001245 2 17 0 1.771767 0.000461 -0.000420 3 6 0 -2.559608 0.000813 -0.000752 4 1 0 -2.964918 0.245767 0.987567 5 1 0 -2.962968 0.735184 -0.707185 6 1 0 -2.964982 -0.977271 -0.283674 --------------------------------------------------------------------- Rotational constants (GHZ): 161.1393565 2.2892497 2.2892486 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 46 symmetry adapted cartesian basis functions of A symmetry. There are 45 symmetry adapted basis functions of A symmetry. 45 basis functions, 73 primitive gaussians, 46 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 24.5467146554 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 231 NPrTT= 772 LenC2= 232 LenP2D= 726. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 45 RedAO= T EigKep= 1.59D-02 NBF= 45 NBsUse= 45 1.00D-06 EigRej= -1.00D+00 NBFU= 45 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.983186 0.182604 0.000018 0.000027 Ang= 21.04 deg. Keep R1 ints in memory in canonical form, NReq=1426694. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -55.7688586524 A.U. after 7 cycles NFock= 7 Conv=0.24D-08 -V/T= 2.2227 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 231 NPrTT= 772 LenC2= 232 LenP2D= 726. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 12 -0.000056585 0.000005931 -0.000014075 2 17 0.000016320 -0.000000789 0.000016065 3 6 0.000035539 0.000000250 -0.000035308 4 1 0.000004360 -0.000007171 0.000016903 5 1 -0.000005394 -0.000003988 -0.000005407 6 1 0.000005759 0.000005766 0.000021822 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056585 RMS 0.000020335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000087743 RMS 0.000027257 Search for a local minimum. Step number 4 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -6.72D-07 DEPred=-2.11D-07 R= 3.19D+00 Trust test= 3.19D+00 RLast= 4.93D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.11385 R2 0.00661 0.12273 R3 -0.00451 -0.00041 0.34094 R4 -0.00454 -0.00046 -0.00109 0.34090 R5 -0.00459 -0.00052 -0.00110 -0.00109 0.34095 A1 -0.01261 -0.00056 -0.00202 -0.00191 -0.00168 A2 -0.01162 0.00018 -0.00192 -0.00204 -0.00218 A3 -0.01234 -0.00053 -0.00189 -0.00176 -0.00149 A4 0.01700 -0.00018 0.00223 0.00218 0.00203 A5 0.01113 0.00056 0.00191 0.00184 0.00166 A6 0.01125 0.00061 0.00215 0.00214 0.00206 A7 -0.00253 -0.00144 -0.00039 0.00002 0.00071 A8 -0.00018 -0.00003 -0.00006 -0.00007 -0.00007 D1 -0.00920 0.00039 -0.00073 -0.00062 -0.00043 A1 A2 A3 A4 A5 A1 0.15842 A2 -0.00488 0.15717 A3 -0.00104 -0.00483 0.15954 A4 0.00277 0.00477 0.00233 0.15643 A5 0.00199 0.00443 0.00153 -0.00303 0.15777 A6 0.00331 0.00432 0.00295 -0.00403 -0.00330 A7 0.00564 -0.00409 0.00657 -0.00324 -0.00409 A8 -0.00014 -0.00010 -0.00013 0.00014 0.00013 D1 0.00058 -0.00211 0.00090 -0.00011 -0.00003 A6 A7 A8 D1 A6 0.15593 A7 -0.00144 0.03199 A8 0.00013 -0.00008 0.01433 D1 0.00080 0.00478 -0.00005 0.00399 ITU= 0 1 1 0 Eigenvalues --- 0.01432 0.03127 0.06676 0.11173 0.12587 Eigenvalues --- 0.15804 0.16000 0.16001 0.16554 0.33915 Eigenvalues --- 0.34201 0.34205 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-4.81161402D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.48682 0.52098 -0.00780 Iteration 1 RMS(Cart)= 0.00150702 RMS(Int)= 0.00000168 Iteration 2 RMS(Cart)= 0.00000199 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.27247 -0.00002 -0.00002 -0.00005 -0.00007 4.27241 R2 3.91265 0.00000 -0.00015 0.00016 0.00001 3.91266 R3 2.07100 0.00000 -0.00004 0.00005 0.00001 2.07101 R4 2.07099 0.00000 -0.00004 0.00005 0.00001 2.07100 R5 2.07097 0.00001 -0.00003 0.00005 0.00001 2.07099 A1 1.94894 0.00002 -0.00007 0.00015 0.00008 1.94902 A2 1.94914 -0.00003 -0.00020 0.00015 -0.00005 1.94909 A3 1.94895 0.00003 -0.00004 0.00013 0.00009 1.94904 A4 1.87069 0.00001 0.00012 -0.00013 -0.00001 1.87067 A5 1.87077 -0.00002 0.00008 -0.00015 -0.00007 1.87070 A6 1.87077 -0.00001 0.00014 -0.00018 -0.00004 1.87073 A7 3.13907 0.00009 0.00250 0.00019 0.00268 3.14176 A8 3.14176 0.00000 -0.00007 0.00008 0.00000 3.14176 D1 2.00352 -0.00001 0.00024 -0.00031 -0.00007 2.00346 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.004215 0.001800 NO RMS Displacement 0.001507 0.001200 NO Predicted change in Energy=-1.227672D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -0.004274 0.044131 0.476917 2 17 0 0.015470 -0.164313 -1.774227 3 6 0 -0.022001 0.235121 2.538502 4 1 0 0.576611 1.090862 2.870815 5 1 0 -1.037833 0.381926 2.922678 6 1 0 0.384873 -0.655373 3.030955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mg 0.000000 2 Cl 2.260860 0.000000 3 C 2.070489 4.331349 0.000000 4 H 2.676532 4.844251 1.095929 0.000000 5 H 2.676583 4.844455 1.095928 1.764004 0.000000 6 H 2.676538 4.844314 1.095918 1.764014 1.764031 6 6 H 0.000000 Stoichiometry CH3ClMg Framework group C1[X(CH3ClMg)] Deg. of freedom 12 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 12 0 -0.489107 0.000062 -0.000117 2 17 0 1.771753 -0.000020 0.000039 3 6 0 -2.559596 -0.000038 0.000063 4 1 0 -2.964213 0.176623 1.003126 5 1 0 -2.964453 0.780247 -0.654387 6 1 0 -2.964289 -0.957039 -0.348375 --------------------------------------------------------------------- Rotational constants (GHZ): 161.1486786 2.2892753 2.2892747 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 46 symmetry adapted cartesian basis functions of A symmetry. There are 45 symmetry adapted basis functions of A symmetry. 45 basis functions, 73 primitive gaussians, 46 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 24.5467348320 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 231 NPrTT= 772 LenC2= 232 LenP2D= 726. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 45 RedAO= T EigKep= 1.59D-02 NBF= 45 NBsUse= 45 1.00D-06 EigRej= -1.00D+00 NBFU= 45 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999420 -0.034046 -0.000012 -0.000013 Ang= -3.90 deg. Keep R1 ints in memory in canonical form, NReq=1426694. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -55.7688582882 A.U. after 6 cycles NFock= 6 Conv=0.49D-08 -V/T= 2.2227 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 231 NPrTT= 772 LenC2= 232 LenP2D= 726. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 12 -0.000004843 0.000000663 -0.000002672 2 17 -0.000001622 0.000000470 0.000008958 3 6 -0.000005866 -0.000001547 -0.000029284 4 1 0.000004055 0.000000539 0.000006902 5 1 0.000003039 -0.000001777 0.000004932 6 1 0.000005238 0.000001653 0.000011164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029284 RMS 0.000008381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011730 RMS 0.000005968 Search for a local minimum. Step number 5 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= 3.64D-07 DEPred=-1.23D-07 R=-2.97D+00 Trust test=-2.97D+00 RLast= 2.69D-03 DXMaxT set to 1.50D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.11696 R2 0.00981 0.12315 R3 -0.00243 -0.00074 0.33997 R4 -0.00171 -0.00009 -0.00166 0.34100 R5 -0.00238 -0.00080 -0.00223 -0.00174 0.33963 A1 -0.00827 -0.00074 -0.00399 -0.00287 -0.00401 A2 -0.00918 -0.00179 -0.00359 -0.00370 -0.00406 A3 -0.00900 -0.00139 -0.00435 -0.00346 -0.00443 A4 0.01370 0.00178 0.00458 0.00423 0.00477 A5 0.00786 0.00144 0.00428 0.00348 0.00448 A6 0.00691 0.00102 0.00400 0.00309 0.00422 A7 0.00081 0.00116 -0.00153 0.00061 -0.00085 A8 -0.00009 -0.00011 -0.00016 -0.00015 -0.00018 D1 -0.00910 -0.00181 -0.00224 -0.00258 -0.00222 A1 A2 A3 A4 A5 A1 0.15420 A2 -0.00827 0.15512 A3 -0.00654 -0.00823 0.15295 A4 0.00792 0.00769 0.00793 0.15173 A5 0.00720 0.00776 0.00775 -0.00837 0.15188 A6 0.00710 0.00760 0.00784 -0.00872 -0.00798 A7 0.00275 -0.00698 0.00140 0.00171 0.00060 A8 -0.00033 -0.00021 -0.00034 0.00031 0.00033 D1 -0.00306 -0.00295 -0.00235 0.00194 0.00304 A6 A7 A8 D1 A6 0.15242 A7 0.00075 0.03019 A8 0.00031 -0.00026 0.01432 D1 0.00402 -0.00037 -0.00012 0.00421 ITU= -1 0 1 1 0 Eigenvalues --- 0.01431 0.02969 0.06422 0.11037 0.12980 Eigenvalues --- 0.15119 0.16000 0.16027 0.16391 0.33692 Eigenvalues --- 0.34203 0.34225 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.27580 -0.17601 -0.10210 0.00231 Iteration 1 RMS(Cart)= 0.00014543 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.27241 -0.00001 -0.00004 -0.00003 -0.00006 4.27234 R2 3.91266 -0.00001 0.00004 -0.00009 -0.00006 3.91260 R3 2.07101 0.00000 0.00001 0.00001 0.00002 2.07102 R4 2.07100 0.00000 0.00001 -0.00001 0.00000 2.07100 R5 2.07099 0.00001 0.00001 0.00001 0.00002 2.07101 A1 1.94902 0.00000 0.00003 0.00000 0.00004 1.94906 A2 1.94909 0.00000 0.00002 0.00003 0.00005 1.94914 A3 1.94904 0.00001 0.00003 0.00006 0.00009 1.94913 A4 1.87067 0.00000 -0.00002 -0.00001 -0.00003 1.87064 A5 1.87070 -0.00001 -0.00003 -0.00007 -0.00010 1.87060 A6 1.87073 0.00000 -0.00004 -0.00002 -0.00005 1.87068 A7 3.14176 0.00001 0.00025 -0.00001 0.00024 3.14200 A8 3.14176 0.00000 0.00001 0.00004 0.00006 3.14182 D1 2.00346 -0.00001 -0.00006 -0.00005 -0.00011 2.00334 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000396 0.001800 YES RMS Displacement 0.000145 0.001200 YES Predicted change in Energy=-2.482616D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2609 -DE/DX = 0.0 ! ! R2 R(1,3) 2.0705 -DE/DX = 0.0 ! ! R3 R(3,4) 1.0959 -DE/DX = 0.0 ! ! R4 R(3,5) 1.0959 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0959 -DE/DX = 0.0 ! ! A1 A(1,3,4) 111.6707 -DE/DX = 0.0 ! ! A2 A(1,3,5) 111.6745 -DE/DX = 0.0 ! ! A3 A(1,3,6) 111.6717 -DE/DX = 0.0 ! ! A4 A(4,3,5) 107.1817 -DE/DX = 0.0 ! ! A5 A(4,3,6) 107.1832 -DE/DX = 0.0 ! ! A6 A(5,3,6) 107.1848 -DE/DX = 0.0 ! ! A7 L(2,1,3,5,-1) 180.0095 -DE/DX = 0.0 ! ! A8 L(2,1,3,5,-2) 180.0098 -DE/DX = 0.0 ! ! D1 D(4,3,6,5) 114.7896 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -0.004274 0.044131 0.476917 2 17 0 0.015470 -0.164313 -1.774227 3 6 0 -0.022001 0.235121 2.538502 4 1 0 0.576611 1.090862 2.870815 5 1 0 -1.037833 0.381926 2.922678 6 1 0 0.384873 -0.655373 3.030955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mg 0.000000 2 Cl 2.260860 0.000000 3 C 2.070489 4.331349 0.000000 4 H 2.676532 4.844251 1.095929 0.000000 5 H 2.676583 4.844455 1.095928 1.764004 0.000000 6 H 2.676538 4.844314 1.095918 1.764014 1.764031 6 6 H 0.000000 Stoichiometry CH3ClMg Framework group C1[X(CH3ClMg)] Deg. of freedom 12 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 12 0 -0.489107 0.000062 -0.000117 2 17 0 1.771753 -0.000020 0.000039 3 6 0 -2.559596 -0.000038 0.000063 4 1 0 -2.964213 0.176623 1.003126 5 1 0 -2.964453 0.780247 -0.654387 6 1 0 -2.964289 -0.957039 -0.348375 --------------------------------------------------------------------- Rotational constants (GHZ): 161.1486786 2.2892753 2.2892747 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.15446 -0.75553 -0.66479 -0.38509 -0.38509 Alpha occ. eigenvalues -- -0.33475 -0.29153 -0.29153 -0.27115 Alpha virt. eigenvalues -- -0.04711 -0.01502 -0.01501 0.05246 0.13695 Alpha virt. eigenvalues -- 0.13695 0.20733 0.20733 0.21387 0.35870 Alpha virt. eigenvalues -- 0.56180 0.56181 0.58289 0.75233 0.75233 Alpha virt. eigenvalues -- 0.76079 0.87699 0.87700 0.97381 1.03190 Alpha virt. eigenvalues -- 1.43242 1.43242 1.72395 2.05689 2.09202 Alpha virt. eigenvalues -- 2.09202 2.28945 2.28946 2.58398 2.81422 Alpha virt. eigenvalues -- 2.81423 3.13289 3.30481 3.43005 3.43005 Alpha virt. eigenvalues -- 7.56798 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Mg 0.573537 0.316381 0.359317 -0.023654 -0.023649 -0.023655 2 Cl 0.316381 7.155990 -0.000027 -0.000001 -0.000001 -0.000001 3 C 0.359317 -0.000027 5.226812 0.377792 0.377790 0.377792 4 H -0.023654 -0.000001 0.377792 0.568902 -0.023203 -0.023199 5 H -0.023649 -0.000001 0.377790 -0.023203 0.568896 -0.023200 6 H -0.023655 -0.000001 0.377792 -0.023199 -0.023200 0.568897 Mulliken charges: 1 1 Mg 0.821723 2 Cl -0.472343 3 C -0.719476 4 H 0.123364 5 H 0.123366 6 H 0.123366 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Mg 0.821723 2 Cl -0.472343 3 C -0.349381 Electronic spatial extent (au): = 393.1421 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.1320 Y= 0.0003 Z= -0.0006 Tot= 3.1320 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.7235 YY= -25.4235 ZZ= -25.4236 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.5333 YY= 4.7667 ZZ= 4.7666 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.4121 YYY= -0.2503 ZZZ= 0.4338 XYY= 0.2437 XXY= 0.0005 XXZ= -0.0005 XZZ= 0.2441 YZZ= 0.2516 YYZ= -0.4364 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -683.0718 YYYY= -41.4416 ZZZZ= -41.4417 XXXY= -0.0021 XXXZ= 0.0025 YYYX= 0.8150 YYYZ= 0.0000 ZZZX= -1.4131 ZZZY= 0.0001 XXYY= -111.0170 XXZZ= -111.0183 YYZZ= -13.8141 XXYZ= -0.0004 YYXZ= 1.4143 ZZXY= -0.8155 N-N= 2.454673483202D+01 E-N=-1.734080618119D+02 KE= 4.561213935128D+01 1\1\GINC-CX1-15-34-2\FOpt\RB3LYP\Gen\C1H3Cl1Mg1\SCAN-USER-1\17-Nov-201 3\0\\# opt b3lyp/gen geom=connectivity pseudo=read gfinput\\MeMgCl Opt gen\\0,1\Mg,-0.0042741144,0.0441314068,0.4769167705\Cl,0.0154702607,- 0.1643133022,-1.7742272331\C,-0.022000997,0.2351214003,2.5385022134\H, 0.5766112662,1.0908618117,2.8708154547\H,-1.0378333016,0.3819257034,2. 9226776525\H,0.3848728861,-0.65537302,3.0309551419\\Version=ES64L-G09R evD.01\State=1-A\HF=-55.7688583\RMSD=4.880e-09\RMSF=8.381e-06\Dipole=- 0.0109451,0.1135574,1.2269135\Quadrupole=3.5430792,3.45347,-6.9965492, 0.0084304,0.0916066,-0.9762051\PG=C01 [X(C1H3Cl1Mg1)]\\@ The number of Unix installations has grown to 10, with more expected. -- The Unix Programmer's Manual, 2nd Edition, June, 1972. Job cpu time: 0 days 0 hours 1 minutes 7.9 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 17 16:27:07 2013.