Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4496. 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: EM64W-G09RevD.01 13-Apr-2013 04-Mar-2016 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\cjc415\Desktop\1styearlab\CH3 carbocation\clara_ch3car boanion_optf_pop2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop=(full,nbo) ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 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=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; ---------------- CH3 - carboanion ---------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C 0.14433 0.75258 0. H 0.50098 -0.25623 0. H 0.501 1.25698 -0.87365 H -0.92567 0.75259 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,4,3) -120.0 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 6 0 0.144330 0.752577 0.000000 2 1 0 0.500984 -0.256233 0.000000 3 1 0 0.501003 1.256976 -0.873652 4 1 0 -0.925670 0.752590 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747302 0.000000 4 H 1.070000 1.747303 1.747303 0.000000 Stoichiometry CH3(1-) Framework group C3V[C3(C),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.118889 2 1 0 0.000000 1.008806 -0.237778 3 1 0 -0.873651 -0.504403 -0.237778 4 1 0 0.873651 -0.504403 -0.237778 --------------------------------------------------------------------- Rotational constants (GHZ): 273.8152461 273.8152461 164.2463715 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 20 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.8106078621 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+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. NBasis= 30 RedAO= T EigKep= 2.59D-02 NBF= 20 10 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=993785. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -39.7884555470 A.U. after 12 cycles NFock= 12 Conv=0.86D-09 -V/T= 2.0020 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -9.79658 -0.32754 -0.06137 -0.06137 0.16540 Alpha virt. eigenvalues -- 0.39405 0.46953 0.46953 0.84035 0.84035 Alpha virt. eigenvalues -- 0.90815 1.14415 1.20410 1.20410 1.28985 Alpha virt. eigenvalues -- 1.77422 1.77422 2.15567 2.36963 2.40623 Alpha virt. eigenvalues -- 2.40623 2.68221 2.68221 2.95706 3.20205 Alpha virt. eigenvalues -- 3.20205 3.55806 3.80219 3.80219 4.64989 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (E)--O (E)--O (A1)--O Eigenvalues -- -9.79658 -0.32754 -0.06137 -0.06137 0.16540 1 1 C 1S 0.99288 -0.18972 0.00000 0.00000 -0.07322 2 2S 0.04842 0.35719 0.00000 0.00000 0.13031 3 2PX 0.00000 0.00000 0.39597 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.39597 0.00000 5 2PZ -0.00197 -0.09973 0.00000 0.00000 0.46154 6 3S -0.01243 0.27064 0.00000 0.00000 0.35249 7 3PX 0.00000 0.00000 0.12466 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.12466 0.00000 9 3PZ 0.00213 -0.02113 0.00000 0.00000 0.55324 10 4XX -0.00880 -0.00743 0.00000 -0.01424 -0.00090 11 4YY -0.00880 -0.00743 0.00000 0.01424 -0.00090 12 4ZZ -0.00925 -0.01536 0.00000 0.00000 -0.02948 13 4XY 0.00000 0.00000 -0.01645 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.02367 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.02367 0.00000 16 2 H 1S -0.00051 0.16071 0.00000 0.27799 -0.04276 17 2S 0.00270 0.10236 0.00000 0.37742 -0.06414 18 3PX 0.00000 0.00000 0.00964 0.00000 0.00000 19 3PY 0.00029 -0.01328 0.00000 -0.00363 0.00146 20 3PZ -0.00016 0.00263 0.00000 0.00362 0.01425 21 3 H 1S -0.00051 0.16071 -0.24075 -0.13900 -0.04276 22 2S 0.00270 0.10236 -0.32686 -0.18871 -0.06414 23 3PX -0.00025 0.01150 -0.00031 -0.00575 -0.00126 24 3PY -0.00014 0.00664 -0.00575 0.00633 -0.00073 25 3PZ -0.00016 0.00263 -0.00313 -0.00181 0.01425 26 4 H 1S -0.00051 0.16071 0.24075 -0.13900 -0.04276 27 2S 0.00270 0.10236 0.32686 -0.18871 -0.06414 28 3PX 0.00025 -0.01150 -0.00031 0.00575 0.00126 29 3PY -0.00014 0.00664 0.00575 0.00633 -0.00073 30 3PZ -0.00016 0.00263 0.00313 -0.00181 0.01425 6 7 8 9 10 (A1)--V (E)--V (E)--V (E)--V (E)--V Eigenvalues -- 0.39405 0.46953 0.46953 0.84035 0.84035 1 1 C 1S -0.15338 0.00000 0.00000 0.00000 0.00000 2 2S 0.12361 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.37573 -0.69934 0.00000 4 2PY 0.00000 -0.37573 0.00000 0.00000 -0.69934 5 2PZ -0.14594 0.00000 0.00000 0.00000 0.00000 6 3S 2.60401 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 1.45234 1.47263 0.00000 8 3PY 0.00000 -1.45234 0.00000 0.00000 1.47263 9 3PZ -0.64271 0.00000 0.00000 0.00000 0.00000 10 4XX -0.01434 0.00056 0.00000 0.00000 0.05372 11 4YY -0.01434 -0.00056 0.00000 0.00000 -0.05372 12 4ZZ -0.02289 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 -0.00064 0.06203 0.00000 14 4XZ 0.00000 0.00000 -0.01753 0.03859 0.00000 15 4YZ 0.00000 0.01753 0.00000 0.00000 0.03859 16 2 H 1S 0.00516 0.02372 0.00000 0.00000 -0.51171 17 2S -1.26558 1.91802 0.00000 0.00000 -0.26214 18 3PX 0.00000 0.00000 0.01011 0.02193 0.00000 19 3PY -0.00048 -0.00568 0.00000 0.00000 0.03227 20 3PZ 0.00015 -0.00225 0.00000 0.00000 -0.00403 21 3 H 1S 0.00516 -0.01186 0.02054 0.44316 0.25586 22 2S -1.26558 -0.95901 1.66105 0.22702 0.13107 23 3PX 0.00042 0.00192 0.00679 0.02968 0.00448 24 3PY 0.00024 -0.00900 -0.00192 0.00448 0.02452 25 3PZ 0.00015 0.00112 -0.00195 0.00349 0.00201 26 4 H 1S 0.00516 -0.01186 -0.02054 -0.44316 0.25586 27 2S -1.26558 -0.95901 -1.66105 -0.22702 0.13107 28 3PX -0.00042 -0.00192 0.00679 0.02968 -0.00448 29 3PY 0.00024 -0.00900 0.00192 -0.00448 0.02452 30 3PZ 0.00015 0.00112 0.00195 -0.00349 0.00201 11 12 13 14 15 (A1)--V (A1)--V (E)--V (E)--V (A1)--V Eigenvalues -- 0.90815 1.14415 1.20410 1.20410 1.28985 1 1 C 1S 0.03702 -0.10028 0.00000 0.00000 0.01508 2 2S -0.08346 -0.62678 0.00000 0.00000 -1.86185 3 2PX 0.00000 0.00000 -0.82052 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.82052 0.00000 5 2PZ -1.07163 -0.13879 0.00000 0.00000 0.20835 6 3S -0.44810 2.00833 0.00000 0.00000 4.10359 7 3PX 0.00000 0.00000 1.26397 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -1.26397 0.00000 9 3PZ 1.19277 -0.35798 0.00000 0.00000 -0.67899 10 4XX -0.02592 -0.19639 0.00000 0.18692 -0.04815 11 4YY -0.02592 -0.19639 0.00000 -0.18692 -0.04815 12 4ZZ -0.01346 0.09713 0.00000 0.00000 -0.10274 13 4XY 0.00000 0.00000 -0.21583 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.11927 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.11927 0.00000 16 2 H 1S 0.08634 -0.65019 0.00000 -0.78632 0.28616 17 2S 0.20608 -0.16667 0.00000 1.60425 -1.24553 18 3PX 0.00000 0.00000 -0.06369 0.00000 0.00000 19 3PY -0.02258 -0.07089 0.00000 -0.11474 0.07760 20 3PZ -0.00705 -0.03487 0.00000 0.05827 -0.03364 21 3 H 1S 0.08634 -0.65019 -0.68098 0.39316 0.28616 22 2S 0.20608 -0.16667 1.38932 -0.80212 -1.24553 23 3PX 0.01955 0.06139 0.07013 -0.07726 -0.06721 24 3PY 0.01129 0.03545 0.07726 0.01908 -0.03880 25 3PZ -0.00705 -0.03487 0.05046 -0.02914 -0.03364 26 4 H 1S 0.08634 -0.65019 0.68098 0.39316 0.28616 27 2S 0.20608 -0.16667 -1.38932 -0.80212 -1.24553 28 3PX -0.01955 -0.06139 0.07013 0.07726 0.06721 29 3PY 0.01129 0.03545 -0.07726 0.01908 -0.03880 30 3PZ -0.00705 -0.03487 -0.05046 -0.02914 -0.03364 16 17 18 19 20 (E)--V (E)--V (A1)--V (A2)--V (E)--V Eigenvalues -- 1.77422 1.77422 2.15567 2.36963 2.40623 1 1 C 1S 0.00000 0.00000 -0.05056 0.00000 0.00000 2 2S 0.00000 0.00000 -0.46540 0.00000 0.00000 3 2PX 0.00000 0.04661 0.00000 0.00000 -0.08759 4 2PY 0.04661 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.05301 0.00000 0.00000 6 3S 0.00000 0.00000 1.43225 0.00000 0.00000 7 3PX 0.00000 0.09979 0.00000 0.00000 0.56483 8 3PY 0.09979 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -0.46550 0.00000 0.00000 10 4XX -0.33610 0.00000 0.33272 0.00000 0.00000 11 4YY 0.33610 0.00000 0.33272 0.00000 0.00000 12 4ZZ 0.00000 0.00000 -0.83971 0.00000 0.00000 13 4XY 0.00000 -0.38810 0.00000 0.00000 -0.47310 14 4XZ 0.00000 0.55172 0.00000 0.00000 -0.30761 15 4YZ 0.55172 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.07845 0.00000 -0.32164 0.00000 0.00000 17 2S -0.00503 0.00000 -0.27429 0.00000 0.00000 18 3PX 0.00000 -0.25874 0.00000 0.58244 -0.34951 19 3PY 0.08636 0.00000 -0.01236 0.00000 0.00000 20 3PZ 0.30652 0.00000 0.26427 0.00000 0.00000 21 3 H 1S 0.03923 0.06794 -0.32164 0.00000 0.43236 22 2S 0.00252 0.00436 -0.27429 0.00000 -0.00805 23 3PX 0.14943 0.00008 0.01071 -0.29122 -0.39889 24 3PY -0.17246 0.14943 0.00618 0.50441 -0.02851 25 3PZ -0.15326 -0.26546 0.26427 0.00000 0.21388 26 4 H 1S 0.03923 -0.06794 -0.32164 0.00000 -0.43236 27 2S 0.00252 -0.00436 -0.27429 0.00000 0.00805 28 3PX -0.14943 0.00008 -0.01071 -0.29122 -0.39889 29 3PY -0.17246 -0.14943 0.00618 -0.50441 0.02851 30 3PZ -0.15326 0.26546 0.26427 0.00000 -0.21388 21 22 23 24 25 (E)--V (E)--V (E)--V (A1)--V (E)--V Eigenvalues -- 2.40623 2.68221 2.68221 2.95706 3.20205 1 1 C 1S 0.00000 0.00000 0.00000 -0.00036 0.00000 2 2S 0.00000 0.00000 0.00000 -0.11080 0.00000 3 2PX 0.00000 0.00000 0.18169 0.00000 -0.09498 4 2PY -0.08759 -0.18169 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 -0.16812 0.00000 6 3S 0.00000 0.00000 0.00000 0.38416 0.00000 7 3PX 0.00000 0.00000 0.18028 0.00000 -0.36593 8 3PY 0.56483 -0.18028 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 -0.35686 0.00000 10 4XX -0.40972 -0.25340 0.00000 -0.25462 0.00000 11 4YY 0.40972 0.25340 0.00000 -0.25462 0.00000 12 4ZZ 0.00000 0.00000 0.00000 0.67554 0.00000 13 4XY 0.00000 0.00000 0.29260 0.00000 -0.64517 14 4XZ 0.00000 0.00000 0.55185 0.00000 0.56933 15 4YZ -0.30761 -0.55185 0.00000 0.00000 0.00000 16 2 H 1S -0.49925 -0.21871 0.00000 -0.00023 0.00000 17 2S 0.00930 0.31068 0.00000 -0.16026 0.00000 18 3PX 0.00000 0.00000 -0.34890 0.00000 0.74037 19 3PY -0.41535 -0.02591 0.00000 0.28318 0.00000 20 3PZ -0.24697 0.64150 0.00000 0.53399 0.00000 21 3 H 1S 0.24963 0.10935 -0.18940 -0.00023 -0.00585 22 2S -0.00465 -0.15534 0.26906 -0.16026 -0.22899 23 3PX -0.02851 -0.16230 -0.06779 -0.24524 0.02703 24 3PY -0.36597 0.25520 0.16230 -0.14159 -0.41185 25 3PZ 0.12348 -0.32075 0.55555 0.53399 0.30206 26 4 H 1S 0.24963 0.10935 0.18940 -0.00023 0.00585 27 2S -0.00465 -0.15534 -0.26906 -0.16026 0.22899 28 3PX 0.02851 0.16230 -0.06779 0.24524 0.02703 29 3PY -0.36597 0.25520 -0.16230 -0.14159 0.41185 30 3PZ 0.12348 -0.32075 -0.55555 0.53399 -0.30206 26 27 28 29 30 (E)--V (A1)--V (E)--V (E)--V (A1)--V Eigenvalues -- 3.20205 3.55806 3.80219 3.80219 4.64989 1 1 C 1S 0.00000 -0.12771 0.00000 0.00000 -0.46256 2 2S 0.00000 0.97082 0.00000 0.00000 2.89501 3 2PX 0.00000 0.00000 -1.00555 0.00000 0.00000 4 2PY -0.09498 0.00000 0.00000 1.00555 0.00000 5 2PZ 0.00000 -0.44454 0.00000 0.00000 0.25871 6 3S 0.00000 1.11643 0.00000 0.00000 1.68075 7 3PX 0.00000 0.00000 -0.52373 0.00000 0.00000 8 3PY -0.36593 0.00000 0.00000 0.52373 0.00000 9 3PZ 0.00000 -0.18870 0.00000 0.00000 -0.20519 10 4XX -0.55874 0.17653 0.00000 -0.87635 -2.08737 11 4YY 0.55874 0.17653 0.00000 0.87635 -2.08737 12 4ZZ 0.00000 -0.62891 0.00000 0.00000 -1.75037 13 4XY 0.00000 0.00000 1.01192 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.69753 0.00000 0.00000 15 4YZ 0.56933 0.00000 0.00000 -0.69753 0.00000 16 2 H 1S 0.00676 -0.39746 0.00000 -0.86458 0.32682 17 2S 0.26442 -0.38701 0.00000 -0.50324 -0.36813 18 3PX 0.00000 0.00000 -0.02588 0.00000 0.00000 19 3PY -0.21075 0.72105 0.00000 1.10347 -0.30394 20 3PZ -0.34878 -0.29011 0.00000 -0.38937 0.14574 21 3 H 1S -0.00338 -0.39746 -0.74875 0.43229 0.32682 22 2S -0.13221 -0.38701 -0.43582 0.25162 -0.36813 23 3PX -0.41185 -0.62445 -0.83408 0.46661 0.26322 24 3PY 0.50259 -0.36052 -0.46661 0.29528 0.15197 25 3PZ 0.17439 -0.29011 -0.33720 0.19468 0.14574 26 4 H 1S -0.00338 -0.39746 0.74875 0.43229 0.32682 27 2S -0.13221 -0.38701 0.43582 0.25162 -0.36813 28 3PX 0.41185 0.62445 -0.83408 -0.46661 -0.26322 29 3PY 0.50259 -0.36052 0.46661 0.29528 0.15197 30 3PZ 0.17439 -0.29011 0.33720 0.19468 0.14574 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05434 2 2S -0.05847 0.29382 3 2PX 0.00000 0.00000 0.31358 4 2PY 0.00000 0.00000 0.00000 0.31358 5 2PZ -0.03366 0.04885 0.00000 0.00000 0.44593 6 3S -0.17899 0.28400 0.00000 0.00000 0.27145 7 3PX 0.00000 0.00000 0.09872 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.09872 0.00000 9 3PZ -0.06876 0.12930 0.00000 0.00000 0.51489 10 4XX -0.01452 -0.00639 0.00000 -0.01128 0.00068 11 4YY -0.01452 -0.00639 0.00000 0.01128 0.00068 12 4ZZ -0.00822 -0.01955 0.00000 0.00000 -0.02412 13 4XY 0.00000 0.00000 -0.01302 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.01874 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.01874 0.00000 16 2 H 1S -0.05573 0.10362 0.00000 0.22015 -0.07152 17 2S -0.02408 0.05667 0.00000 0.29889 -0.07963 18 3PX 0.00000 0.00000 0.00764 0.00000 0.00000 19 3PY 0.00540 -0.00908 0.00000 -0.00287 0.00399 20 3PZ -0.00341 0.00558 0.00000 0.00286 0.01263 21 3 H 1S -0.05573 0.10362 -0.19066 -0.11008 -0.07152 22 2S -0.02408 0.05667 -0.25885 -0.14945 -0.07963 23 3PX -0.00467 0.00786 -0.00024 -0.00455 -0.00346 24 3PY -0.00270 0.00454 -0.00455 0.00501 -0.00200 25 3PZ -0.00341 0.00558 -0.00248 -0.00143 0.01263 26 4 H 1S -0.05573 0.10362 0.19066 -0.11008 -0.07152 27 2S -0.02408 0.05667 0.25885 -0.14945 -0.07963 28 3PX 0.00467 -0.00786 -0.00024 0.00455 0.00346 29 3PY -0.00270 0.00454 0.00455 0.00501 -0.00200 30 3PZ -0.00341 0.00558 0.00248 -0.00143 0.01263 6 7 8 9 10 6 3S 0.39530 7 3PX 0.00000 0.03108 8 3PY 0.00000 0.00000 0.03108 9 3PZ 0.37853 0.00000 0.00000 0.61305 10 4XX -0.00444 0.00000 -0.00355 -0.00072 0.00067 11 4YY -0.00444 0.00000 0.00355 -0.00072 -0.00014 12 4ZZ -0.02887 0.00000 0.00000 -0.03201 0.00044 13 4XY 0.00000 -0.00410 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.00590 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.00590 0.00000 0.00067 16 2 H 1S 0.05686 0.00000 0.06931 -0.05410 -0.01022 17 2S 0.01012 0.00000 0.09410 -0.07529 -0.01220 18 3PX 0.00000 0.00240 0.00000 0.00000 0.00000 19 3PY -0.00617 0.00000 -0.00090 0.00217 0.00029 20 3PZ 0.01148 0.00000 0.00090 0.01566 -0.00016 21 3 H 1S 0.05686 -0.06002 -0.03465 -0.05410 0.00166 22 2S 0.01012 -0.08149 -0.04705 -0.07529 0.00392 23 3PX 0.00534 -0.00008 -0.00143 -0.00188 0.00000 24 3PY 0.00308 -0.00143 0.00158 -0.00109 -0.00028 25 3PZ 0.01148 -0.00078 -0.00045 0.01566 -0.00001 26 4 H 1S 0.05686 0.06002 -0.03465 -0.05410 0.00166 27 2S 0.01012 0.08149 -0.04705 -0.07529 0.00392 28 3PX -0.00534 -0.00008 0.00143 0.00188 0.00000 29 3PY 0.00308 0.00143 0.00158 -0.00109 -0.00028 30 3PZ 0.01148 0.00078 -0.00045 0.01566 -0.00001 11 12 13 14 15 11 4YY 0.00067 12 4ZZ 0.00044 0.00238 13 4XY 0.00000 0.00000 0.00054 14 4XZ 0.00000 0.00000 0.00078 0.00112 15 4YZ -0.00067 0.00000 0.00000 0.00000 0.00112 16 2 H 1S 0.00562 -0.00241 0.00000 0.00000 -0.01316 17 2S 0.00930 0.00059 0.00000 0.00000 -0.01786 18 3PX 0.00000 0.00000 -0.00032 -0.00046 0.00000 19 3PY 0.00009 0.00032 0.00000 0.00000 0.00017 20 3PZ 0.00004 -0.00092 0.00000 0.00000 -0.00017 21 3 H 1S -0.00626 -0.00241 0.00792 0.01139 0.00658 22 2S -0.00683 0.00059 0.01075 0.01547 0.00893 23 3PX -0.00033 -0.00027 0.00001 0.00001 0.00027 24 3PY 0.00009 -0.00016 0.00019 0.00027 -0.00030 25 3PZ -0.00011 -0.00092 0.00010 0.00015 0.00009 26 4 H 1S -0.00626 -0.00241 -0.00792 -0.01139 0.00658 27 2S -0.00683 0.00059 -0.01075 -0.01547 0.00893 28 3PX 0.00033 0.00027 0.00001 0.00001 -0.00027 29 3PY 0.00009 -0.00016 -0.00019 -0.00027 -0.00030 30 3PZ -0.00011 -0.00092 -0.00010 -0.00015 0.00009 16 17 18 19 20 16 2 H 1S 0.20987 17 2S 0.24822 0.31409 18 3PX 0.00000 0.00000 0.00019 19 3PY -0.00641 -0.00564 0.00000 0.00038 20 3PZ 0.00164 0.00144 0.00000 -0.00005 0.00045 21 3 H 1S -0.02197 -0.06654 -0.00464 -0.00339 -0.00138 22 2S -0.06654 -0.11325 -0.00630 -0.00154 -0.00265 23 3PX 0.00061 -0.00182 -0.00001 -0.00027 -0.00002 24 3PY 0.00571 0.00623 -0.00011 -0.00022 0.00006 25 3PZ -0.00138 -0.00265 -0.00006 -0.00002 0.00041 26 4 H 1S -0.02197 -0.06654 0.00464 -0.00339 -0.00138 27 2S -0.06654 -0.11325 0.00630 -0.00154 -0.00265 28 3PX -0.00061 0.00182 -0.00001 0.00027 0.00002 29 3PY 0.00571 0.00623 0.00011 -0.00022 0.00006 30 3PZ -0.00138 -0.00265 0.00006 -0.00002 0.00041 21 22 23 24 25 21 3 H 1S 0.20987 22 2S 0.24822 0.31409 23 3PX 0.00555 0.00489 0.00033 24 3PY 0.00320 0.00282 0.00009 0.00024 25 3PZ 0.00164 0.00144 0.00005 0.00003 0.00045 26 4 H 1S -0.02197 -0.06654 0.00525 -0.00233 -0.00138 27 2S -0.06654 -0.11325 0.00448 -0.00469 -0.00265 28 3PX -0.00525 -0.00448 -0.00033 -0.00008 -0.00004 29 3PY -0.00233 -0.00469 0.00008 0.00010 -0.00004 30 3PZ -0.00138 -0.00265 0.00004 -0.00004 0.00041 26 27 28 29 30 26 4 H 1S 0.20987 27 2S 0.24822 0.31409 28 3PX -0.00555 -0.00489 0.00033 29 3PY 0.00320 0.00282 -0.00009 0.00024 30 3PZ 0.00164 0.00144 -0.00005 0.00003 0.00045 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05434 2 2S -0.01281 0.29382 3 2PX 0.00000 0.00000 0.31358 4 2PY 0.00000 0.00000 0.00000 0.31358 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.44593 6 3S -0.03298 0.23069 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.05625 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.05625 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.29336 10 4XX -0.00115 -0.00454 0.00000 0.00000 0.00000 11 4YY -0.00115 -0.00454 0.00000 0.00000 0.00000 12 4ZZ -0.00065 -0.01389 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00199 0.02968 0.00000 0.07930 0.00911 17 2S -0.00227 0.02749 0.00000 0.07497 0.00706 18 3PX 0.00000 0.00000 0.00124 0.00000 0.00000 19 3PY -0.00026 0.00259 0.00000 0.00089 0.00066 20 3PZ -0.00006 0.00056 0.00000 0.00048 0.00130 21 3 H 1S -0.00199 0.02968 0.05947 0.01982 0.00911 22 2S -0.00227 0.02749 0.05623 0.01874 0.00706 23 3PX -0.00020 0.00194 0.00005 0.00093 0.00050 24 3PY -0.00007 0.00065 0.00093 0.00022 0.00017 25 3PZ -0.00006 0.00056 0.00036 0.00012 0.00130 26 4 H 1S -0.00199 0.02968 0.05947 0.01982 0.00911 27 2S -0.00227 0.02749 0.05623 0.01874 0.00706 28 3PX -0.00020 0.00194 0.00005 0.00093 0.00050 29 3PY -0.00007 0.00065 0.00093 0.00022 0.00017 30 3PZ -0.00006 0.00056 0.00036 0.00012 0.00130 6 7 8 9 10 6 3S 0.39530 7 3PX 0.00000 0.03108 8 3PY 0.00000 0.00000 0.03108 9 3PZ 0.00000 0.00000 0.00000 0.61305 10 4XX -0.00280 0.00000 0.00000 0.00000 0.00067 11 4YY -0.00280 0.00000 0.00000 0.00000 -0.00005 12 4ZZ -0.01819 0.00000 0.00000 0.00000 0.00015 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.02189 0.00000 0.03374 0.00931 -0.00127 17 2S 0.00722 0.00000 0.05139 0.01454 -0.00438 18 3PX 0.00000 0.00050 0.00000 0.00000 0.00000 19 3PY 0.00101 0.00000 0.00001 0.00017 -0.00004 20 3PZ 0.00066 0.00000 0.00007 0.00284 -0.00001 21 3 H 1S 0.02189 0.02530 0.00843 0.00931 0.00059 22 2S 0.00722 0.03854 0.01285 0.01454 0.00161 23 3PX 0.00076 0.00000 0.00014 0.00013 0.00000 24 3PY 0.00025 0.00014 0.00024 0.00004 -0.00007 25 3PZ 0.00066 0.00005 0.00002 0.00284 0.00000 26 4 H 1S 0.02189 0.02530 0.00843 0.00931 0.00059 27 2S 0.00722 0.03854 0.01285 0.01454 0.00161 28 3PX 0.00076 0.00000 0.00014 0.00013 0.00000 29 3PY 0.00025 0.00014 0.00024 0.00004 -0.00007 30 3PZ 0.00066 0.00005 0.00002 0.00284 0.00000 11 12 13 14 15 11 4YY 0.00067 12 4ZZ 0.00015 0.00238 13 4XY 0.00000 0.00000 0.00054 14 4XZ 0.00000 0.00000 0.00000 0.00112 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00112 16 2 H 1S 0.00243 -0.00039 0.00000 0.00000 0.00249 17 2S 0.00399 0.00022 0.00000 0.00000 0.00077 18 3PX 0.00000 0.00000 -0.00009 0.00005 0.00000 19 3PY -0.00003 -0.00006 0.00000 0.00000 0.00004 20 3PZ 0.00001 0.00005 0.00000 0.00000 -0.00003 21 3 H 1S -0.00126 -0.00039 0.00183 0.00187 0.00062 22 2S -0.00257 0.00022 0.00057 0.00058 0.00019 23 3PX -0.00007 -0.00005 0.00000 0.00000 0.00004 24 3PY 0.00000 -0.00002 -0.00001 0.00004 0.00000 25 3PZ -0.00001 0.00005 0.00002 -0.00002 -0.00001 26 4 H 1S -0.00126 -0.00039 0.00183 0.00187 0.00062 27 2S -0.00257 0.00022 0.00057 0.00058 0.00019 28 3PX -0.00007 -0.00005 0.00000 0.00000 0.00004 29 3PY 0.00000 -0.00002 -0.00001 0.00004 0.00000 30 3PZ -0.00001 0.00005 0.00002 -0.00002 -0.00001 16 17 18 19 20 16 2 H 1S 0.20987 17 2S 0.16340 0.31409 18 3PX 0.00000 0.00000 0.00019 19 3PY 0.00000 0.00000 0.00000 0.00038 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00045 21 3 H 1S -0.00046 -0.01047 0.00006 0.00007 0.00000 22 2S -0.01047 -0.04701 0.00033 0.00014 0.00000 23 3PX 0.00001 -0.00010 0.00000 0.00000 0.00000 24 3PY 0.00012 0.00056 0.00000 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00046 -0.01047 0.00006 0.00007 0.00000 27 2S -0.01047 -0.04701 0.00033 0.00014 0.00000 28 3PX 0.00001 -0.00010 0.00000 0.00000 0.00000 29 3PY 0.00012 0.00056 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.20987 22 2S 0.16340 0.31409 23 3PX 0.00000 0.00000 0.00033 24 3PY 0.00000 0.00000 0.00000 0.00024 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00045 26 4 H 1S -0.00046 -0.01047 0.00013 0.00000 0.00000 27 2S -0.01047 -0.04701 0.00047 0.00000 0.00000 28 3PX 0.00013 0.00047 0.00001 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.20987 27 2S 0.16340 0.31409 28 3PX 0.00000 0.00000 0.00033 29 3PY 0.00000 0.00000 0.00000 0.00024 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00045 Gross orbital populations: 1 1 1 C 1S 1.99184 2 2S 0.66972 3 2PX 0.60513 4 2PY 0.60513 5 2PZ 0.79370 6 3S 0.66159 7 3PX 0.21590 8 3PY 0.21590 9 3PZ 0.98698 10 4XX -0.00915 11 4YY -0.00915 12 4ZZ -0.03062 13 4XY 0.00527 14 4XZ 0.00610 15 4YZ 0.00610 16 2 H 1S 0.53595 17 2S 0.54446 18 3PX 0.00265 19 3PY 0.00580 20 3PZ 0.00632 21 3 H 1S 0.53595 22 2S 0.54446 23 3PX 0.00501 24 3PY 0.00344 25 3PZ 0.00632 26 4 H 1S 0.53595 27 2S 0.54446 28 3PX 0.00501 29 3PY 0.00344 30 3PZ 0.00632 Condensed to atoms (all electrons): 1 2 3 4 1 C 5.580883 0.377852 0.377852 0.377852 2 H 0.377852 0.851792 -0.067229 -0.067229 3 H 0.377852 -0.067229 0.851792 -0.067229 4 H 0.377852 -0.067229 -0.067229 0.851792 Mulliken charges: 1 1 C -0.714441 2 H -0.095186 3 H -0.095186 4 H -0.095186 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -1.000000 Electronic spatial extent (au): = 37.2747 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.6234 Tot= 1.6234 Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.5887 YY= -10.5887 ZZ= -13.0718 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8277 YY= 0.8277 ZZ= -1.6554 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.4085 ZZZ= -2.7435 XYY= 0.0000 XXY= 0.4085 XXZ= -0.4073 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.4073 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -20.7472 YYYY= -20.7472 ZZZZ= -18.5091 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0004 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -6.9157 XXZZ= -6.4802 YYZZ= -6.4802 XXYZ= -0.0004 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.810607862078D+00 E-N=-1.147832279137D+02 KE= 3.970775787082D+01 Symmetry A' KE= 3.793626537271D+01 Symmetry A" KE= 1.771492498112D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -9.796583 15.885232 2 (A1)--O -0.327537 1.203308 3 (E)--O -0.061373 0.885746 4 (E)--O -0.061373 0.885746 5 (A1)--O 0.165395 0.993846 6 (A1)--V 0.394048 0.926511 7 (E)--V 0.469528 0.813378 8 (E)--V 0.469528 0.813378 9 (E)--V 0.840355 1.530173 10 (E)--V 0.840355 1.530173 11 (A1)--V 0.908148 2.207387 12 (A1)--V 1.144147 1.910546 13 (E)--V 1.204104 2.577860 14 (E)--V 1.204104 2.577860 15 (A1)--V 1.289846 2.463284 16 (E)--V 1.774223 2.407964 17 (E)--V 1.774223 2.407964 18 (A1)--V 2.155665 2.833150 19 (A2)--V 2.369631 2.850132 20 (E)--V 2.406229 3.090087 21 (E)--V 2.406229 3.090087 22 (E)--V 2.682215 3.307303 23 (E)--V 2.682215 3.307303 24 (A1)--V 2.957063 3.542349 25 (E)--V 3.202054 3.836599 26 (E)--V 3.202054 3.836599 27 (A1)--V 3.558058 4.955888 28 (E)--V 3.802190 5.210627 29 (E)--V 3.802190 5.210627 30 (A1)--V 4.649890 9.735661 Total kinetic energy from orbitals= 3.970775787082D+01 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: CH3 - carboanion Storage needed: 2904 in NPA, 3721 in NBO ( 268435344 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99973 -9.67889 2 C 1 S Val( 2S) 1.24392 0.07729 3 C 1 S Ryd( 3S) 0.00183 1.25664 4 C 1 S Ryd( 4S) 0.00000 4.55067 5 C 1 px Val( 2p) 1.11035 0.29819 6 C 1 px Ryd( 3p) 0.00547 0.89746 7 C 1 py Val( 2p) 1.11035 0.29819 8 C 1 py Ryd( 3p) 0.00547 0.89746 9 C 1 pz Val( 2p) 1.83661 0.20423 10 C 1 pz Ryd( 3p) 0.01602 0.90642 11 C 1 dxy Ryd( 3d) 0.00029 2.76639 12 C 1 dxz Ryd( 3d) 0.00098 2.51132 13 C 1 dyz Ryd( 3d) 0.00098 2.51132 14 C 1 dx2y2 Ryd( 3d) 0.00029 2.76639 15 C 1 dz2 Ryd( 3d) 0.00110 2.43911 16 H 2 S Val( 1S) 0.88696 0.35559 17 H 2 S Ryd( 2S) 0.00099 0.91401 18 H 2 px Ryd( 2p) 0.00015 2.59881 19 H 2 py Ryd( 2p) 0.00031 3.28067 20 H 2 pz Ryd( 2p) 0.00046 2.65247 21 H 3 S Val( 1S) 0.88696 0.35559 22 H 3 S Ryd( 2S) 0.00099 0.91401 23 H 3 px Ryd( 2p) 0.00027 3.11021 24 H 3 py Ryd( 2p) 0.00019 2.76927 25 H 3 pz Ryd( 2p) 0.00046 2.65247 26 H 4 S Val( 1S) 0.88696 0.35559 27 H 4 S Ryd( 2S) 0.00099 0.91401 28 H 4 px Ryd( 2p) 0.00027 3.11021 29 H 4 py Ryd( 2p) 0.00019 2.76927 30 H 4 pz Ryd( 2p) 0.00046 2.65247 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -1.33339 1.99973 5.30123 0.03244 7.33339 H 2 0.11113 0.00000 0.88696 0.00191 0.88887 H 3 0.11113 0.00000 0.88696 0.00191 0.88887 H 4 0.11113 0.00000 0.88696 0.00191 0.88887 ======================================================================= * Total * -1.00000 1.99973 7.96211 0.03816 10.00000 Natural Population -------------------------------------------------------- Core 1.99973 ( 99.9864% of 2) Valence 7.96211 ( 99.5264% of 8) Natural Minimal Basis 9.96184 ( 99.6184% of 10) Natural Rydberg Basis 0.03816 ( 0.3816% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.24)2p( 4.06)3p( 0.03) H 2 1S( 0.89) H 3 1S( 0.89) H 4 1S( 0.89) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 9.99511 0.00489 1 3 0 1 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99973 ( 99.986% of 2) Valence Lewis 7.99538 ( 99.942% of 8) ================== ============================ Total Lewis 9.99511 ( 99.951% of 10) ----------------------------------------------------- Valence non-Lewis 0.00008 ( 0.001% of 10) Rydberg non-Lewis 0.00481 ( 0.048% of 10) ================== ============================ Total non-Lewis 0.00489 ( 0.049% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99896) BD ( 1) C 1 - H 2 ( 55.61%) 0.7457* C 1 s( 27.84%)p 2.59( 72.08%)d 0.00( 0.08%) 0.0001 0.5275 0.0120 0.0000 0.0000 0.0000 0.8140 0.0572 -0.2342 -0.0076 0.0000 0.0000 -0.0242 -0.0132 -0.0042 ( 44.39%) 0.6662* H 2 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0003 0.0000 -0.0183 0.0040 2. (1.99896) BD ( 1) C 1 - H 3 ( 55.61%) 0.7457* C 1 s( 27.84%)p 2.59( 72.08%)d 0.00( 0.08%) 0.0001 0.5275 0.0120 0.0000 -0.7050 -0.0495 -0.4070 -0.0286 -0.2342 -0.0076 0.0114 0.0210 0.0121 0.0066 -0.0042 ( 44.39%) 0.6662* H 3 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0003 0.0158 0.0091 0.0040 3. (1.99896) BD ( 1) C 1 - H 4 ( 55.61%) 0.7457* C 1 s( 27.84%)p 2.59( 72.08%)d 0.00( 0.08%) 0.0001 0.5275 0.0120 0.0000 0.7050 0.0495 -0.4070 -0.0286 -0.2342 -0.0076 -0.0114 -0.0210 0.0121 0.0066 -0.0042 ( 44.39%) 0.6662* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0003 -0.0158 0.0091 0.0040 4. (1.99973) CR ( 1) C 1 s(100.00%) 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99852) LP ( 1) C 1 s( 16.33%)p 5.12( 83.62%)d 0.00( 0.05%) 0.0001 0.4033 -0.0260 0.0000 0.0000 0.0000 0.0000 0.0000 0.9101 -0.0890 0.0000 0.0000 0.0000 0.0000 -0.0228 6. (0.00001) RY*( 1) C 1 s( 0.23%)p99.99( 99.77%)d 0.00( 0.00%) 7. (0.00000) RY*( 2) C 1 s(100.00%) 8. (0.00000) RY*( 3) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 9. (0.00000) RY*( 4) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 10. (0.00000) RY*( 5) C 1 s( 99.90%)p 0.00( 0.10%)d 0.00( 0.00%) 11. (0.00000) RY*( 6) C 1 s( 0.00%)p 1.00( 0.03%)d99.99( 99.97%) 12. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( 0.09%)d99.99( 99.91%) 13. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 0.09%)d99.99( 99.91%) 14. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00( 0.03%)d99.99( 99.97%) 15. (0.00000) RY*(10) C 1 s( 0.03%)p 1.28( 0.03%)d99.99( 99.94%) 16. (0.00101) RY*( 1) H 2 s( 97.24%)p 0.03( 2.76%) -0.0019 0.9861 0.0000 -0.0862 0.1421 17. (0.00043) RY*( 2) H 2 s( 1.93%)p50.73( 98.07%) 0.0033 0.1390 0.0000 -0.0407 -0.9894 18. (0.00015) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 19. (0.00000) RY*( 4) H 2 s( 0.86%)p99.99( 99.14%) 20. (0.00101) RY*( 1) H 3 s( 97.24%)p 0.03( 2.76%) -0.0019 0.9861 0.0747 0.0431 0.1421 21. (0.00043) RY*( 2) H 3 s( 1.93%)p50.73( 98.07%) 0.0033 0.1390 0.0353 0.0204 -0.9894 22. (0.00015) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5000 0.8660 0.0000 23. (0.00000) RY*( 4) H 3 s( 0.86%)p99.99( 99.14%) 24. (0.00101) RY*( 1) H 4 s( 97.24%)p 0.03( 2.76%) -0.0019 0.9861 -0.0747 0.0431 0.1421 25. (0.00043) RY*( 2) H 4 s( 1.93%)p50.73( 98.07%) 0.0033 0.1390 -0.0353 0.0204 -0.9894 26. (0.00015) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.5000 0.8660 0.0000 27. (0.00000) RY*( 4) H 4 s( 0.86%)p99.99( 99.14%) 28. (0.00003) BD*( 1) C 1 - H 2 ( 44.39%) 0.6662* C 1 s( 27.84%)p 2.59( 72.08%)d 0.00( 0.08%) ( 55.61%) -0.7457* H 2 s( 99.96%)p 0.00( 0.04%) 29. (0.00003) BD*( 1) C 1 - H 3 ( 44.39%) 0.6662* C 1 s( 27.84%)p 2.59( 72.08%)d 0.00( 0.08%) ( 55.61%) -0.7457* H 3 s( 99.96%)p 0.00( 0.04%) 30. (0.00003) BD*( 1) C 1 - H 4 ( 44.39%) 0.6662* C 1 s( 27.84%)p 2.59( 72.08%)d 0.00( 0.08%) ( 55.61%) -0.7457* H 4 s( 99.96%)p 0.00( 0.04%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - H 2 109.5 90.0 105.5 90.0 4.0 -- -- -- 2. BD ( 1) C 1 - H 3 109.5 210.0 105.5 210.0 4.0 -- -- -- 3. BD ( 1) C 1 - H 4 109.5 330.0 105.5 330.0 4.0 -- -- -- 5. LP ( 1) C 1 -- -- 0.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 5. LP ( 1) C 1 / 17. RY*( 2) H 2 0.72 2.45 0.037 5. LP ( 1) C 1 / 21. RY*( 2) H 3 0.72 2.45 0.037 5. LP ( 1) C 1 / 25. RY*( 2) H 4 0.72 2.45 0.037 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CH3) 1. BD ( 1) C 1 - H 2 1.99896 -0.18021 2. BD ( 1) C 1 - H 3 1.99896 -0.18021 3. BD ( 1) C 1 - H 4 1.99896 -0.18021 4. CR ( 1) C 1 1.99973 -9.67853 5. LP ( 1) C 1 1.99852 0.14269 17(v),21(v),25(v) 6. RY*( 1) C 1 0.00001 0.91167 7. RY*( 2) C 1 0.00000 4.55067 8. RY*( 3) C 1 0.00000 0.88816 9. RY*( 4) C 1 0.00000 0.88816 10. RY*( 5) C 1 0.00000 1.25563 11. RY*( 6) C 1 0.00000 2.76295 12. RY*( 7) C 1 0.00000 2.50826 13. RY*( 8) C 1 0.00000 2.50799 14. RY*( 9) C 1 0.00000 2.76322 15. RY*( 10) C 1 0.00000 2.43872 16. RY*( 1) H 2 0.00101 1.00796 17. RY*( 2) H 2 0.00043 2.58929 18. RY*( 3) H 2 0.00015 2.59881 19. RY*( 4) H 2 0.00000 3.24607 20. RY*( 1) H 3 0.00101 1.00796 21. RY*( 2) H 3 0.00043 2.58929 22. RY*( 3) H 3 0.00015 2.59881 23. RY*( 4) H 3 0.00000 3.24607 24. RY*( 1) H 4 0.00101 1.00796 25. RY*( 2) H 4 0.00043 2.58929 26. RY*( 3) H 4 0.00015 2.59881 27. RY*( 4) H 4 0.00000 3.24607 28. BD*( 1) C 1 - H 2 0.00003 0.79382 29. BD*( 1) C 1 - H 3 0.00003 0.79382 30. BD*( 1) C 1 - H 4 0.00003 0.79382 ------------------------------- Total Lewis 9.99511 ( 99.9511%) Valence non-Lewis 0.00008 ( 0.0008%) Rydberg non-Lewis 0.00481 ( 0.0481%) ------------------------------- Total unit 1 10.00000 (100.0000%) Charge unit 1 -1.00000 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 6 0.014381749 0.020338335 0.035227316 2 1 0.005960327 -0.025790982 -0.005156692 3 1 0.005960744 0.008429546 -0.024913932 4 1 -0.026302820 -0.002976898 -0.005156692 ------------------------------------------------------------------- Cartesian Forces: Max 0.035227316 RMS 0.018356020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026302783 RMS 0.017899602 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 0.37230 R2 0.00000 0.37230 R3 0.00000 0.00000 0.37230 A1 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.16000 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 0.16000 D1 0.00000 0.00499 ITU= 0 Eigenvalues --- 0.05269 0.16000 0.16000 0.37230 0.37230 Eigenvalues --- 0.37230 RFO step: Lambda=-7.71868934D-03 EMin= 5.26881078D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04900134 RMS(Int)= 0.00568422 Iteration 2 RMS(Cart)= 0.00392048 RMS(Int)= 0.00386207 Iteration 3 RMS(Cart)= 0.00001853 RMS(Int)= 0.00386202 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00386202 ClnCor: largest displacement from symmetrization is 1.40D-03 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.02630 0.00000 0.06921 0.06961 2.09162 R2 2.02201 0.02630 0.00000 0.06921 0.06961 2.09162 R3 2.02201 0.02630 0.00000 0.06921 0.06961 2.09162 A1 1.91063 -0.00093 0.00000 -0.05784 -0.06647 1.84416 A2 1.91063 -0.00648 0.00000 -0.06481 -0.06647 1.84416 A3 1.91063 -0.00648 0.00000 -0.06481 -0.06647 1.84416 D1 -2.09439 0.00907 0.00000 0.15022 0.14479 -1.94961 Item Value Threshold Converged? Maximum Force 0.026303 0.000450 NO RMS Force 0.017900 0.000300 NO Maximum Displacement 0.088881 0.001800 NO RMS Displacement 0.048959 0.001200 NO Predicted change in Energy=-3.911353D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.163532 0.779732 0.047034 2 1 0 0.499138 -0.273296 -0.012867 3 1 0 0.499156 1.254365 -0.894862 4 1 0 -0.941143 0.745162 -0.012867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 H 1.106837 0.000000 3 H 1.106837 1.763991 0.000000 4 H 1.106837 1.763991 1.763991 0.000000 Stoichiometry CH3(1-) Framework group C3V[C3(C),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.144479 2 1 0 0.000000 1.018441 -0.288957 3 1 0 -0.881996 -0.509220 -0.288957 4 1 0 0.881996 -0.509220 -0.288957 --------------------------------------------------------------------- Rotational constants (GHZ): 249.9766438 249.9766438 161.1533143 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 20 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.5057400060 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+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. NBasis= 30 RedAO= T EigKep= 2.65D-02 NBF= 20 10 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\1styearlab\CH3 carbocation\clara_ch3carboanion_optf_pop2.chk" 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 (A1) (A1) (E) (E) (A1) 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) ExpMin= 1.61D-01 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 symmetry-blocked form, NReq=993785. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -39.7940048945 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0046 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 6 0.007449136 0.010534395 0.018246256 2 1 -0.000428951 -0.007142729 -0.004824187 3 1 -0.000428871 -0.000606499 -0.008597883 4 1 -0.006591315 -0.002785167 -0.004824187 ------------------------------------------------------------------- Cartesian Forces: Max 0.018246256 RMS 0.007761095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007197159 RMS 0.006387998 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= -5.55D-03 DEPred=-3.91D-03 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 2.21D-01 DXNew= 5.0454D-01 6.6241D-01 Trust test= 1.42D+00 RLast= 2.21D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.37250 R2 0.00020 0.37250 R3 0.00020 0.00020 0.37250 A1 0.03891 0.03891 0.03891 0.14528 A2 0.03669 0.03669 0.03669 -0.01479 0.14520 A3 0.03669 0.03669 0.03669 -0.01479 -0.01480 D1 0.00609 0.00609 0.00609 0.00128 0.00107 A3 D1 A3 0.14520 D1 0.00107 0.00575 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03739 0.14552 0.16000 0.37230 0.37230 Eigenvalues --- 0.39072 RFO step: Lambda=-2.70124968D-03 EMin= 3.73883710D-02 Quartic linear search produced a step of 0.94199. Iteration 1 RMS(Cart)= 0.08028566 RMS(Int)= 0.03665140 Iteration 2 RMS(Cart)= 0.02910625 RMS(Int)= 0.01651847 Iteration 3 RMS(Cart)= 0.00071198 RMS(Int)= 0.01649911 Iteration 4 RMS(Cart)= 0.00002545 RMS(Int)= 0.01649910 Iteration 5 RMS(Cart)= 0.00000088 RMS(Int)= 0.01649910 ClnCor: largest displacement from symmetrization is 1.71D-02 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09162 0.00693 0.06557 -0.00705 0.05480 2.14642 R2 2.09162 0.00693 0.06557 -0.00705 0.05480 2.14642 R3 2.09162 0.00693 0.06557 -0.00705 0.05480 2.14642 A1 1.84416 -0.00155 -0.06261 -0.07742 -0.15714 1.68702 A2 1.84416 -0.00662 -0.06261 -0.07928 -0.15714 1.68702 A3 1.84416 -0.00662 -0.06261 -0.07928 -0.15714 1.68702 D1 -1.94961 0.00720 0.13639 0.15208 0.24726 -1.70235 Item Value Threshold Converged? Maximum Force 0.007197 0.000450 NO RMS Force 0.006388 0.000300 NO Maximum Displacement 0.162305 0.001800 NO RMS Displacement 0.099676 0.001200 NO Predicted change in Energy=-1.887342D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.198596 0.829319 0.132922 2 1 0 0.468846 -0.258030 -0.053520 3 1 0 0.468864 1.211526 -0.901968 4 1 0 -0.916653 0.721691 -0.053519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 H 1.135836 0.000000 3 H 1.135836 1.696897 0.000000 4 H 1.135836 1.696897 1.696897 0.000000 Stoichiometry CH3(1-) Framework group C3V[C3(C),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.191574 2 1 0 0.000000 0.979704 -0.383147 3 1 0 -0.848449 -0.489852 -0.383147 4 1 0 0.848449 -0.489852 -0.383147 --------------------------------------------------------------------- Rotational constants (GHZ): 224.7446600 224.7446600 174.1490034 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 20 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.3216078728 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+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. NBasis= 30 RedAO= T EigKep= 2.41D-02 NBF= 20 10 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\1styearlab\CH3 carbocation\clara_ch3carboanion_optf_pop2.chk" 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 (A1) (A1) (E) (E) (A1) 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) ExpMin= 1.61D-01 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 symmetry-blocked form, NReq=993785. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -39.7955416692 A.U. after 10 cycles NFock= 10 Conv=0.18D-08 -V/T= 2.0051 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 6 -0.002802500 -0.003963231 -0.006864573 2 1 0.002301062 -0.001095345 0.003125258 3 1 0.002301115 0.003254184 0.000614056 4 1 -0.001799677 0.001804392 0.003125259 ------------------------------------------------------------------- Cartesian Forces: Max 0.006864573 RMS 0.003155277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005802382 RMS 0.003619883 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -1.54D-03 DEPred=-1.89D-03 R= 8.14D-01 TightC=F SS= 1.41D+00 RLast= 3.80D-01 DXNew= 8.4853D-01 1.1393D+00 Trust test= 8.14D-01 RLast= 3.80D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.37270 R2 0.00040 0.37270 R3 0.00040 0.00040 0.37270 A1 0.05131 0.05131 0.05131 0.13430 A2 0.03663 0.03663 0.03663 -0.02560 0.14398 A3 0.03663 0.03663 0.03663 -0.02560 -0.01602 D1 0.02002 0.02002 0.02002 0.00299 -0.00952 A3 D1 A3 0.14398 D1 -0.00952 0.02146 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05346 0.13112 0.16000 0.37230 0.37230 Eigenvalues --- 0.39926 RFO step: Lambda=-8.13839305D-05 EMin= 5.34576278D-02 Quartic linear search produced a step of -0.29908. Iteration 1 RMS(Cart)= 0.03471118 RMS(Int)= 0.00280647 Iteration 2 RMS(Cart)= 0.00125684 RMS(Int)= 0.00244548 Iteration 3 RMS(Cart)= 0.00000226 RMS(Int)= 0.00244548 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00244548 ClnCor: largest displacement from symmetrization is 2.11D-03 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.14642 0.00108 -0.01639 0.00726 -0.00963 2.13679 R2 2.14642 0.00108 -0.01639 0.00726 -0.00963 2.13679 R3 2.14642 0.00108 -0.01639 0.00726 -0.00963 2.13679 A1 1.68702 0.00234 0.04700 -0.00152 0.05190 1.73892 A2 1.68702 0.00580 0.04700 0.00536 0.05190 1.73892 A3 1.68702 0.00580 0.04700 0.00536 0.05190 1.73892 D1 -1.70235 -0.00392 -0.07395 0.00012 -0.07079 -1.77314 Item Value Threshold Converged? Maximum Force 0.005802 0.000450 NO RMS Force 0.003620 0.000300 NO Maximum Displacement 0.048983 0.001800 NO RMS Displacement 0.034163 0.001200 NO Predicted change in Energy=-5.636673D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.188014 0.814354 0.107001 2 1 0 0.480729 -0.267930 -0.039829 3 1 0 0.480747 1.228331 -0.903696 4 1 0 -0.929947 0.729595 -0.039829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 H 1.130743 0.000000 3 H 1.130743 1.727733 0.000000 4 H 1.130743 1.727733 1.727733 0.000000 Stoichiometry CH3(1-) Framework group C3V[C3(C),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.177501 2 1 0 0.000000 0.997507 -0.355001 3 1 0 -0.863867 -0.498754 -0.355001 4 1 0 0.863867 -0.498754 -0.355001 --------------------------------------------------------------------- Rotational constants (GHZ): 230.8716009 230.8716009 167.9881342 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 20 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.3426856292 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+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. NBasis= 30 RedAO= T EigKep= 2.51D-02 NBF= 20 10 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\1styearlab\CH3 carbocation\clara_ch3carboanion_optf_pop2.chk" 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 (A1) (A1) (E) (E) (A1) 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) ExpMin= 1.61D-01 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 symmetry-blocked form, NReq=993785. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -39.7960253871 A.U. after 10 cycles NFock= 10 Conv=0.26D-09 -V/T= 2.0053 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 6 0.000184914 0.000261501 0.000452938 2 1 0.000250931 -0.000639732 0.000040434 3 1 0.000250943 0.000354878 -0.000533805 4 1 -0.000686788 0.000023353 0.000040434 ------------------------------------------------------------------- Cartesian Forces: Max 0.000686788 RMS 0.000379617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000672024 RMS 0.000460352 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 Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.84D-04 DEPred=-5.64D-04 R= 8.58D-01 TightC=F SS= 1.41D+00 RLast= 1.16D-01 DXNew= 1.4270D+00 3.4690D-01 Trust test= 8.58D-01 RLast= 1.16D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.36815 R2 -0.00415 0.36815 R3 -0.00415 -0.00415 0.36815 A1 0.04099 0.04099 0.04099 0.12671 A2 0.02949 0.02949 0.02949 -0.02981 0.14667 A3 0.02949 0.02949 0.02949 -0.02981 -0.01333 D1 0.01856 0.01856 0.01856 0.00049 -0.01503 A3 D1 A3 0.14667 D1 -0.01503 0.02378 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06000 0.14651 0.16000 0.37230 0.37230 Eigenvalues --- 0.37510 RFO step: Lambda=-3.66116103D-06 EMin= 6.00022097D-02 Quartic linear search produced a step of 0.02156. Iteration 1 RMS(Cart)= 0.00150828 RMS(Int)= 0.00002572 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00002571 ClnCor: largest displacement from symmetrization is 1.03D-04 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.13679 0.00067 -0.00021 0.00186 0.00167 2.13847 R2 2.13679 0.00067 -0.00021 0.00186 0.00167 2.13847 R3 2.13679 0.00067 -0.00021 0.00186 0.00167 2.13847 A1 1.73892 0.00008 0.00112 0.00006 0.00104 1.73996 A2 1.73892 0.00022 0.00112 -0.00014 0.00104 1.73996 A3 1.73892 0.00022 0.00112 -0.00014 0.00104 1.73996 D1 -1.77314 -0.00017 -0.00153 -0.00001 -0.00151 -1.77465 Item Value Threshold Converged? Maximum Force 0.000672 0.000450 NO RMS Force 0.000460 0.000300 NO Maximum Displacement 0.002106 0.001800 NO RMS Displacement 0.001529 0.001200 NO Predicted change in Energy=-2.046087D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.187914 0.814213 0.106756 2 1 0 0.481339 -0.268896 -0.039391 3 1 0 0.481357 1.229194 -0.904314 4 1 0 -0.931061 0.729848 -0.039391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 H 1.131628 0.000000 3 H 1.131628 1.729845 0.000000 4 H 1.131628 1.729845 1.729845 0.000000 Stoichiometry CH3(1-) Framework group C3V[C3(C),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.177366 2 1 0 0.000000 0.998726 -0.354731 3 1 0 -0.864922 -0.499363 -0.354731 4 1 0 0.864922 -0.499363 -0.354731 --------------------------------------------------------------------- Rotational constants (GHZ): 230.5937409 230.5937409 167.5782638 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 20 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.3349752081 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+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. NBasis= 30 RedAO= T EigKep= 2.52D-02 NBF= 20 10 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\1styearlab\CH3 carbocation\clara_ch3carboanion_optf_pop2.chk" 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 (A1) (A1) (E) (E) (A1) 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) Keep R1 ints in memory in symmetry-blocked form, NReq=993785. 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) = -39.7960279373 A.U. after 7 cycles NFock= 7 Conv=0.19D-08 -V/T= 2.0054 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 6 0.000068472 0.000096832 0.000167719 2 1 0.000052279 -0.000165045 -0.000009915 3 1 0.000052282 0.000073935 -0.000147890 4 1 -0.000173033 -0.000005722 -0.000009915 ------------------------------------------------------------------- Cartesian Forces: Max 0.000173033 RMS 0.000105043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000172805 RMS 0.000113892 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.55D-06 DEPred=-2.05D-06 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 3.73D-03 DXNew= 1.4270D+00 1.1194D-02 Trust test= 1.25D+00 RLast= 3.73D-03 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.33695 R2 -0.03535 0.33695 R3 -0.03535 -0.03535 0.33695 A1 0.00740 0.00740 0.00740 0.11041 A2 0.01540 0.01540 0.01540 -0.04342 0.13980 A3 0.01540 0.01540 0.01540 -0.04342 -0.02020 D1 -0.00935 -0.00935 -0.00935 -0.00498 -0.02597 A3 D1 A3 0.13980 D1 -0.02597 0.03100 ITU= 1 1 1 1 0 Eigenvalues --- 0.06213 0.14569 0.16000 0.27773 0.37230 Eigenvalues --- 0.37230 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.74568739D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.29346 -0.29346 Iteration 1 RMS(Cart)= 0.00037173 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000015 ClnCor: largest displacement from symmetrization is 2.37D-06 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.13847 0.00017 0.00049 0.00017 0.00066 2.13913 R2 2.13847 0.00017 0.00049 0.00017 0.00066 2.13913 R3 2.13847 0.00017 0.00049 0.00017 0.00066 2.13913 A1 1.73996 0.00001 0.00031 -0.00037 -0.00007 1.73989 A2 1.73996 0.00002 0.00031 -0.00038 -0.00007 1.73989 A3 1.73996 0.00002 0.00031 -0.00038 -0.00007 1.73989 D1 -1.77465 -0.00002 -0.00044 0.00055 0.00010 -1.77455 Item Value Threshold Converged? Maximum Force 0.000173 0.000450 YES RMS Force 0.000114 0.000300 YES Maximum Displacement 0.000533 0.001800 YES RMS Displacement 0.000372 0.001200 YES Predicted change in Energy=-1.692153D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1316 -DE/DX = 0.0002 ! ! R2 R(1,3) 1.1316 -DE/DX = 0.0002 ! ! R3 R(1,4) 1.1316 -DE/DX = 0.0002 ! ! A1 A(2,1,3) 99.6925 -DE/DX = 0.0 ! ! A2 A(2,1,4) 99.6925 -DE/DX = 0.0 ! ! A3 A(3,1,4) 99.6925 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -101.6799 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.187914 0.814213 0.106756 2 1 0 0.481339 -0.268896 -0.039391 3 1 0 0.481357 1.229194 -0.904314 4 1 0 -0.931061 0.729848 -0.039391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 H 1.131628 0.000000 3 H 1.131628 1.729845 0.000000 4 H 1.131628 1.729845 1.729845 0.000000 Stoichiometry CH3(1-) Framework group C3V[C3(C),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.177366 2 1 0 0.000000 0.998726 -0.354731 3 1 0 -0.864922 -0.499363 -0.354731 4 1 0 0.864922 -0.499363 -0.354731 --------------------------------------------------------------------- Rotational constants (GHZ): 230.5937409 230.5937409 167.5782638 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -9.82504 -0.33287 -0.04734 -0.04734 0.13521 Alpha virt. eigenvalues -- 0.37360 0.44890 0.44890 0.84428 0.84428 Alpha virt. eigenvalues -- 0.90260 1.14749 1.14749 1.19763 1.31927 Alpha virt. eigenvalues -- 1.75312 1.75312 1.98129 2.38512 2.40328 Alpha virt. eigenvalues -- 2.40328 2.51807 2.51807 3.02875 3.02875 Alpha virt. eigenvalues -- 3.04345 3.34744 3.71133 3.71133 4.63610 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (E)--O (E)--O (A1)--O Eigenvalues -- -9.82504 -0.33287 -0.04734 -0.04734 0.13521 1 1 C 1S 0.99301 -0.18318 0.00000 0.00000 -0.10367 2 2S 0.04785 0.35323 0.00000 0.00000 0.17606 3 2PX 0.00000 0.00000 0.38502 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.38502 0.00000 5 2PZ -0.00255 -0.12808 0.00000 0.00000 0.43282 6 3S -0.01268 0.28326 0.00000 0.00000 0.55147 7 3PX 0.00000 0.00000 0.13992 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.13992 0.00000 9 3PZ 0.00310 -0.02655 0.00000 0.00000 0.45426 10 4XX -0.00863 -0.00866 0.00000 -0.01166 -0.00413 11 4YY -0.00863 -0.00866 0.00000 0.01166 -0.00413 12 4ZZ -0.00883 -0.00918 0.00000 0.00000 -0.03841 13 4XY 0.00000 0.00000 -0.01347 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.02884 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.02884 0.00000 16 2 H 1S -0.00036 0.15593 0.00000 0.27244 -0.06303 17 2S 0.00277 0.10091 0.00000 0.40095 -0.13111 18 3PX 0.00000 0.00000 0.01004 0.00000 0.00000 19 3PY 0.00037 -0.01258 0.00000 -0.00302 0.00157 20 3PZ -0.00027 0.00377 0.00000 0.00494 0.01320 21 3 H 1S -0.00036 0.15593 -0.23594 -0.13622 -0.06303 22 2S 0.00277 0.10091 -0.34723 -0.20048 -0.13111 23 3PX -0.00032 0.01090 0.00025 -0.00566 -0.00136 24 3PY -0.00019 0.00629 -0.00566 0.00678 -0.00079 25 3PZ -0.00027 0.00377 -0.00427 -0.00247 0.01320 26 4 H 1S -0.00036 0.15593 0.23594 -0.13622 -0.06303 27 2S 0.00277 0.10091 0.34723 -0.20048 -0.13111 28 3PX 0.00032 -0.01090 0.00025 0.00566 0.00136 29 3PY -0.00019 0.00629 0.00566 0.00678 -0.00079 30 3PZ -0.00027 0.00377 0.00427 -0.00247 0.01320 6 7 8 9 10 (A1)--V (E)--V (E)--V (E)--V (E)--V Eigenvalues -- 0.37360 0.44890 0.44890 0.84428 0.84428 1 1 C 1S -0.14445 0.00000 0.00000 0.00000 0.00000 2 2S 0.09370 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.39884 0.00000 -0.73737 0.00000 4 2PY 0.00000 0.00000 -0.39884 0.00000 -0.73737 5 2PZ -0.21433 0.00000 0.00000 0.00000 0.00000 6 3S 2.36570 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 1.25101 0.00000 1.30421 0.00000 8 3PY 0.00000 0.00000 -1.25101 0.00000 1.30421 9 3PZ -0.89574 0.00000 0.00000 0.00000 0.00000 10 4XX -0.01908 0.00000 -0.00267 0.00000 0.05035 11 4YY -0.01908 0.00000 0.00267 0.00000 -0.05035 12 4ZZ -0.01218 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00308 0.00000 0.05814 0.00000 14 4XZ 0.00000 -0.01649 0.00000 0.05805 0.00000 15 4YZ 0.00000 0.00000 0.01649 0.00000 0.05805 16 2 H 1S 0.00394 0.00000 0.05513 0.00000 -0.51280 17 2S -1.20324 0.00000 1.65053 0.00000 -0.07170 18 3PX 0.00000 0.00907 0.00000 0.01436 0.00000 19 3PY 0.00103 0.00000 -0.00302 0.00000 0.03707 20 3PZ 0.00049 0.00000 -0.00359 0.00000 -0.01235 21 3 H 1S 0.00394 0.04774 -0.02756 0.44409 0.25640 22 2S -1.20324 1.42940 -0.82526 0.06210 0.03585 23 3PX -0.00089 0.00453 0.00262 0.03140 0.00983 24 3PY -0.00051 -0.00262 -0.00755 0.00983 0.02004 25 3PZ 0.00049 -0.00311 0.00180 0.01069 0.00617 26 4 H 1S 0.00394 -0.04774 -0.02756 -0.44409 0.25640 27 2S -1.20324 -1.42940 -0.82526 -0.06210 0.03585 28 3PX 0.00089 0.00453 -0.00262 0.03140 -0.00983 29 3PY -0.00051 0.00262 -0.00755 -0.00983 0.02004 30 3PZ 0.00049 0.00311 0.00180 -0.01069 0.00617 11 12 13 14 15 (A1)--V (E)--V (E)--V (A1)--V (A1)--V Eigenvalues -- 0.90260 1.14749 1.14749 1.19763 1.31927 1 1 C 1S 0.04014 0.00000 0.00000 0.07087 -0.08185 2 2S -0.20365 0.00000 0.00000 -1.03715 -1.69273 3 2PX 0.00000 -0.80055 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.80055 0.00000 0.00000 5 2PZ -1.06205 0.00000 0.00000 0.26852 0.15433 6 3S -0.30567 0.00000 0.00000 1.83417 4.17843 7 3PX 0.00000 1.18105 0.00000 0.00000 0.00000 8 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0.00017 -0.00001 29 3PY 0.00020 0.00014 0.00027 0.00006 -0.00005 30 3PZ 0.00134 0.00011 0.00004 0.00162 -0.00003 11 12 13 14 15 11 4YY 0.00060 12 4ZZ 0.00021 0.00327 13 4XY 0.00000 0.00000 0.00036 14 4XZ 0.00000 0.00000 0.00000 0.00166 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00166 16 2 H 1S 0.00148 0.00035 0.00000 0.00000 0.00361 17 2S 0.00346 0.00290 0.00000 0.00000 0.00138 18 3PX 0.00000 0.00000 -0.00006 0.00007 0.00000 19 3PY -0.00003 -0.00002 0.00000 0.00000 0.00005 20 3PZ -0.00002 0.00003 0.00000 0.00000 0.00000 21 3 H 1S -0.00089 0.00035 0.00119 0.00270 0.00090 22 2S -0.00190 0.00290 0.00045 0.00104 0.00035 23 3PX -0.00005 -0.00002 0.00000 0.00000 0.00006 24 3PY 0.00000 -0.00001 -0.00001 0.00006 0.00001 25 3PZ -0.00002 0.00003 0.00002 0.00000 0.00000 26 4 H 1S -0.00089 0.00035 0.00119 0.00270 0.00090 27 2S -0.00190 0.00290 0.00045 0.00104 0.00035 28 3PX -0.00005 -0.00002 0.00000 0.00000 0.00006 29 3PY 0.00000 -0.00001 -0.00001 0.00006 0.00001 30 3PZ -0.00002 0.00003 0.00002 0.00000 0.00000 16 17 18 19 20 16 2 H 1S 0.20503 17 2S 0.17542 0.37629 18 3PX 0.00000 0.00000 0.00020 19 3PY 0.00000 0.00000 0.00000 0.00034 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00043 21 3 H 1S -0.00040 -0.00992 0.00006 0.00007 0.00000 22 2S -0.00992 -0.04478 0.00037 0.00016 0.00000 23 3PX 0.00001 -0.00011 0.00000 0.00000 0.00000 24 3PY 0.00013 0.00064 0.00000 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00040 -0.00992 0.00006 0.00007 0.00000 27 2S -0.00992 -0.04478 0.00037 0.00016 0.00000 28 3PX 0.00001 -0.00011 0.00000 0.00000 0.00000 29 3PY 0.00013 0.00064 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.20503 22 2S 0.17542 0.37629 23 3PX 0.00000 0.00000 0.00031 24 3PY 0.00000 0.00000 0.00000 0.00024 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00043 26 4 H 1S -0.00040 -0.00992 0.00014 0.00000 0.00000 27 2S -0.00992 -0.04478 0.00053 0.00000 0.00000 28 3PX 0.00014 0.00053 0.00001 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.20503 27 2S 0.17542 0.37629 28 3PX 0.00000 0.00000 0.00031 29 3PY 0.00000 0.00000 0.00000 0.00024 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00043 Gross orbital populations: 1 1 1 C 1S 1.99233 2 2S 0.70223 3 2PX 0.56482 4 2PY 0.56482 5 2PZ 0.73674 6 3S 0.84888 7 3PX 0.24062 8 3PY 0.24062 9 3PZ 0.79819 10 4XX -0.01283 11 4YY -0.01283 12 4ZZ -0.03169 13 4XY 0.00361 14 4XZ 0.00932 15 4YZ 0.00932 16 2 H 1S 0.52092 17 2S 0.58113 18 3PX 0.00266 19 3PY 0.00516 20 3PZ 0.00542 21 3 H 1S 0.52092 22 2S 0.58113 23 3PX 0.00453 24 3PY 0.00328 25 3PZ 0.00542 26 4 H 1S 0.52092 27 2S 0.58113 28 3PX 0.00453 29 3PY 0.00328 30 3PZ 0.00542 Condensed to atoms (all electrons): 1 2 3 4 1 C 5.725608 0.309512 0.309512 0.309512 2 H 0.309512 0.933111 -0.063669 -0.063669 3 H 0.309512 -0.063669 0.933111 -0.063669 4 H 0.309512 -0.063669 -0.063669 0.933111 Mulliken charges: 1 1 C -0.654145 2 H -0.115285 3 H -0.115285 4 H -0.115285 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -1.000000 Electronic spatial extent (au): = 39.1451 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.7169 Tot= 1.7169 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.2102 YY= -11.2102 ZZ= -13.1383 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6427 YY= 0.6427 ZZ= -1.2854 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.6187 ZZZ= -2.8469 XYY= 0.0000 XXY= 0.6187 XXZ= -0.1514 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.1514 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.4434 YYYY= -22.4434 ZZZZ= -20.7000 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0882 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.4811 XXZZ= -7.0621 YYZZ= -7.0621 XXYZ= -0.0882 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.334975208058D+00 E-N=-1.136820832577D+02 KE= 3.958304145734D+01 Symmetry A' KE= 3.788999129349D+01 Symmetry A" KE= 1.693050163850D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -9.825041 15.889841 2 (A1)--O -0.332871 1.155516 3 (E)--O -0.047339 0.846525 4 (E)--O -0.047339 0.846525 5 (A1)--O 0.135210 1.053114 6 (A1)--V 0.373598 0.909190 7 (E)--V 0.448897 0.859292 8 (E)--V 0.448897 0.859292 9 (E)--V 0.844276 1.587835 10 (E)--V 0.844276 1.587835 11 (A1)--V 0.902597 2.208379 12 (E)--V 1.147486 2.481665 13 (E)--V 1.147486 2.481665 14 (A1)--V 1.197629 2.634702 15 (A1)--V 1.319267 1.851684 16 (E)--V 1.753123 2.379935 17 (E)--V 1.753123 2.379935 18 (A1)--V 1.981291 2.639136 19 (A2)--V 2.385115 2.858576 20 (E)--V 2.403284 3.207757 21 (E)--V 2.403284 3.207757 22 (E)--V 2.518069 2.997948 23 (E)--V 2.518069 2.997948 24 (E)--V 3.028748 3.652432 25 (E)--V 3.028748 3.652432 26 (A1)--V 3.043448 3.638441 27 (A1)--V 3.347435 4.726559 28 (E)--V 3.711328 4.879748 29 (E)--V 3.711328 4.879748 30 (A1)--V 4.636104 9.773244 Total kinetic energy from orbitals= 3.958304145734D+01 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: CH3 - carboanion Storage needed: 2904 in NPA, 3721 in NBO ( 268435344 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99971 -9.70960 2 C 1 S Val( 2S) 1.41223 -0.00201 3 C 1 S Ryd( 3S) 0.00261 1.33551 4 C 1 S Ryd( 4S) 0.00000 4.53741 5 C 1 px Val( 2p) 1.07408 0.26741 6 C 1 px Ryd( 3p) 0.00336 0.89568 7 C 1 py Val( 2p) 1.07408 0.26741 8 C 1 py Ryd( 3p) 0.00336 0.89568 9 C 1 pz Val( 2p) 1.67697 0.20345 10 C 1 pz Ryd( 3p) 0.01079 0.91353 11 C 1 dxy Ryd( 3d) 0.00021 2.53542 12 C 1 dxz Ryd( 3d) 0.00149 2.59560 13 C 1 dyz Ryd( 3d) 0.00149 2.59560 14 C 1 dx2y2 Ryd( 3d) 0.00021 2.53542 15 C 1 dz2 Ryd( 3d) 0.00137 2.27870 16 H 2 S Val( 1S) 0.90963 0.29705 17 H 2 S Ryd( 2S) 0.00204 0.94971 18 H 2 px Ryd( 2p) 0.00022 2.52393 19 H 2 py Ryd( 2p) 0.00030 3.09262 20 H 2 pz Ryd( 2p) 0.00049 2.68146 21 H 3 S Val( 1S) 0.90963 0.29705 22 H 3 S Ryd( 2S) 0.00204 0.94971 23 H 3 px Ryd( 2p) 0.00028 2.95045 24 H 3 py Ryd( 2p) 0.00024 2.66611 25 H 3 pz Ryd( 2p) 0.00049 2.68146 26 H 4 S Val( 1S) 0.90963 0.29705 27 H 4 S Ryd( 2S) 0.00204 0.94971 28 H 4 px Ryd( 2p) 0.00028 2.95045 29 H 4 py Ryd( 2p) 0.00024 2.66611 30 H 4 pz Ryd( 2p) 0.00049 2.68146 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -1.26196 1.99971 5.23736 0.02489 7.26196 H 2 0.08732 0.00000 0.90963 0.00305 0.91268 H 3 0.08732 0.00000 0.90963 0.00305 0.91268 H 4 0.08732 0.00000 0.90963 0.00305 0.91268 ======================================================================= * Total * -1.00000 1.99971 7.96626 0.03403 10.00000 Natural Population -------------------------------------------------------- Core 1.99971 ( 99.9857% of 2) Valence 7.96626 ( 99.5782% of 8) Natural Minimal Basis 9.96597 ( 99.6597% of 10) Natural Rydberg Basis 0.03403 ( 0.3403% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.41)2p( 3.83)3p( 0.02) H 2 1S( 0.91) H 3 1S( 0.91) H 4 1S( 0.91) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 9.99155 0.00845 1 3 0 1 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99971 ( 99.986% of 2) Valence Lewis 7.99184 ( 99.898% of 8) ================== ============================ Total Lewis 9.99155 ( 99.915% of 10) ----------------------------------------------------- Valence non-Lewis 0.00028 ( 0.003% of 10) Rydberg non-Lewis 0.00817 ( 0.082% of 10) ================== ============================ Total non-Lewis 0.00845 ( 0.085% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99828) BD ( 1) C 1 - H 2 ( 54.47%) 0.7380* C 1 s( 21.78%)p 3.59( 78.12%)d 0.00( 0.11%) 0.0002 0.4663 -0.0196 0.0000 0.0000 0.0000 0.8146 0.0456 -0.3399 0.0019 0.0000 0.0000 -0.0303 -0.0113 0.0039 ( 45.53%) 0.6748* H 2 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0006 0.0000 -0.0178 0.0067 2. (1.99828) BD ( 1) C 1 - H 3 ( 54.47%) 0.7380* C 1 s( 21.78%)p 3.59( 78.12%)d 0.00( 0.11%) 0.0002 0.4663 -0.0196 0.0000 -0.7054 -0.0395 -0.4073 -0.0228 -0.3399 0.0019 0.0098 0.0263 0.0152 0.0057 0.0039 ( 45.53%) 0.6748* H 3 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0006 0.0154 0.0089 0.0067 3. (1.99828) BD ( 1) C 1 - H 4 ( 54.47%) 0.7380* C 1 s( 21.78%)p 3.59( 78.12%)d 0.00( 0.11%) 0.0002 0.4663 -0.0196 0.0000 0.7054 0.0395 -0.4073 -0.0228 -0.3399 0.0019 -0.0098 -0.0263 0.0152 0.0057 0.0039 ( 45.53%) 0.6748* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0006 -0.0154 0.0089 0.0067 4. (1.99971) CR ( 1) C 1 s(100.00%) 1.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99700) LP ( 1) C 1 s( 34.66%)p 1.88( 65.27%)d 0.00( 0.07%) 0.0002 0.5882 0.0258 0.0000 0.0000 0.0000 0.0000 0.0000 0.8046 -0.0734 0.0000 0.0000 0.0000 0.0000 -0.0257 6. (0.00000) RY*( 1) C 1 s( 99.83%)p 0.00( 0.17%)d 0.00( 0.00%) 7. (0.00000) RY*( 2) C 1 s(100.00%) 8. (0.00000) RY*( 3) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 9. (0.00000) RY*( 4) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 10. (0.00000) RY*( 5) C 1 s( 0.16%)p99.99( 99.83%)d 0.00( 0.00%) 11. (0.00000) RY*( 6) C 1 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 12. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( 0.14%)d99.99( 99.86%) 13. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 0.14%)d99.99( 99.86%) 14. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 15. (0.00000) RY*(10) C 1 s( 0.01%)p 1.00( 0.06%)d99.99( 99.93%) 16. (0.00208) RY*( 1) H 2 s( 97.63%)p 0.02( 2.37%) -0.0023 0.9881 0.0000 -0.0443 0.1474 17. (0.00042) RY*( 2) H 2 s( 2.02%)p48.60( 97.98%) 0.0046 0.1419 0.0000 -0.1079 -0.9840 18. (0.00022) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 19. (0.00000) RY*( 4) H 2 s( 0.39%)p99.99( 99.61%) 20. (0.00208) RY*( 1) H 3 s( 97.63%)p 0.02( 2.37%) -0.0023 0.9881 0.0384 0.0222 0.1474 21. (0.00042) RY*( 2) H 3 s( 2.02%)p48.60( 97.98%) 0.0046 0.1419 0.0935 0.0540 -0.9840 22. (0.00022) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5000 0.8660 0.0000 23. (0.00000) RY*( 4) H 3 s( 0.39%)p99.99( 99.61%) 24. (0.00208) RY*( 1) H 4 s( 97.63%)p 0.02( 2.37%) -0.0023 0.9881 -0.0384 0.0222 0.1474 25. (0.00042) RY*( 2) H 4 s( 2.02%)p48.60( 97.98%) 0.0046 0.1419 -0.0935 0.0540 -0.9840 26. (0.00022) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.5000 0.8660 0.0000 27. (0.00000) RY*( 4) H 4 s( 0.39%)p99.99( 99.61%) 28. (0.00009) BD*( 1) C 1 - H 2 ( 45.53%) 0.6748* C 1 s( 21.78%)p 3.59( 78.12%)d 0.00( 0.11%) ( 54.47%) -0.7380* H 2 s( 99.96%)p 0.00( 0.04%) 29. (0.00009) BD*( 1) C 1 - H 3 ( 45.53%) 0.6748* C 1 s( 21.78%)p 3.59( 78.12%)d 0.00( 0.11%) ( 54.47%) -0.7380* H 3 s( 99.96%)p 0.00( 0.04%) 30. (0.00009) BD*( 1) C 1 - H 4 ( 45.53%) 0.6748* C 1 s( 21.78%)p 3.59( 78.12%)d 0.00( 0.11%) ( 54.47%) -0.7380* H 4 s( 99.96%)p 0.00( 0.04%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - H 2 118.0 90.0 111.5 90.0 6.6 -- -- -- 2. BD ( 1) C 1 - H 3 118.0 210.0 111.5 210.0 6.6 -- -- -- 3. BD ( 1) C 1 - H 4 118.0 330.0 111.5 330.0 6.6 -- -- -- 5. LP ( 1) C 1 -- -- 0.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 5. LP ( 1) C 1 / 16. RY*( 1) H 2 0.52 0.94 0.020 5. LP ( 1) C 1 / 17. RY*( 2) H 2 0.57 2.51 0.034 5. LP ( 1) C 1 / 20. RY*( 1) H 3 0.52 0.94 0.020 5. LP ( 1) C 1 / 21. RY*( 2) H 3 0.57 2.51 0.034 5. LP ( 1) C 1 / 24. RY*( 1) H 4 0.52 0.94 0.020 5. LP ( 1) C 1 / 25. RY*( 2) H 4 0.57 2.51 0.034 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CH3) 1. BD ( 1) C 1 - H 2 1.99828 -0.15942 2. BD ( 1) C 1 - H 3 1.99828 -0.15942 3. BD ( 1) C 1 - H 4 1.99828 -0.15942 4. CR ( 1) C 1 1.99971 -9.70901 5. LP ( 1) C 1 1.99700 0.07623 17(v),21(v),25(v),16(v) 20(v),24(v) 6. RY*( 1) C 1 0.00000 1.33405 7. RY*( 2) C 1 0.00000 4.53741 8. RY*( 3) C 1 0.00000 0.88968 9. RY*( 4) C 1 0.00000 0.88968 10. RY*( 5) C 1 0.00000 0.91777 11. RY*( 6) C 1 0.00000 2.53333 12. RY*( 7) C 1 0.00000 2.59169 13. RY*( 8) C 1 0.00000 2.59139 14. RY*( 9) C 1 0.00000 2.53363 15. RY*( 10) C 1 0.00000 2.28002 16. RY*( 1) H 2 0.00208 1.01638 17. RY*( 2) H 2 0.00042 2.58241 18. RY*( 3) H 2 0.00022 2.52393 19. RY*( 4) H 2 0.00000 3.12165 20. RY*( 1) H 3 0.00208 1.01638 21. RY*( 2) H 3 0.00042 2.58241 22. RY*( 3) H 3 0.00022 2.52393 23. RY*( 4) H 3 0.00000 3.12165 24. RY*( 1) H 4 0.00208 1.01638 25. RY*( 2) H 4 0.00042 2.58241 26. RY*( 3) H 4 0.00022 2.52393 27. RY*( 4) H 4 0.00000 3.12165 28. BD*( 1) C 1 - H 2 0.00009 0.68626 29. BD*( 1) C 1 - H 3 0.00009 0.68626 30. BD*( 1) C 1 - H 4 0.00009 0.68626 ------------------------------- Total Lewis 9.99155 ( 99.9155%) Valence non-Lewis 0.00028 ( 0.0028%) Rydberg non-Lewis 0.00817 ( 0.0817%) ------------------------------- Total unit 1 10.00000 (100.0000%) Charge unit 1 -1.00000 1|1| IMPERIAL COLLEGE-CHWS-114|FOpt|RB3LYP|6-31G(d,p)|C1H3(1-)|CJC415| 04-Mar-2016|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral= grid=ultrafine pop=(full,nbo)||CH3 - carboanion||-1,1|C,0.1879138495,0 .8142126916,0.1067564456|H,0.4813389828,-0.2688960007,-0.0393914093|H, 0.4813572294,1.2291935133,-0.9043141968|H,-0.9310612685,0.7298477857,- 0.0393913958||Version=EM64W-G09RevD.01|State=1-A1|HF=-39.7960279|RMSD= 1.939e-009|RMSF=1.050e-004|Dipole=-0.2251695,-0.3184295,-0.5515405|Qua drupole=0.3185429,0.1592796,-0.4778225,-0.22525,-0.3901476,-0.5517376| PG=C03V [C3(C1),3SGV(H1)]||@ DEFINE YOUR TERMS, YOU WILL PERMIT ME AGAIN TO SAY, OR WE SHALL NEVER UNDERSTAND ONE ANOTHER. -- VOLTAIRE Job cpu time: 0 days 0 hours 0 minutes 22.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 04 16:50:52 2016. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\1styearlab\CH3 carbocation\clara_ch3carboanion_optf_pop2.chk" ---------------- CH3 - carboanion ---------------- Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.1879138495,0.8142126916,0.1067564456 H,0,0.4813389828,-0.2688960007,-0.0393914093 H,0,0.4813572294,1.2291935133,-0.9043141968 H,0,-0.9310612685,0.7298477857,-0.0393913958 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1316 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1316 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.1316 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 99.6925 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 99.6925 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 99.6925 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) -101.6799 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.187914 0.814213 0.106756 2 1 0 0.481339 -0.268896 -0.039391 3 1 0 0.481357 1.229194 -0.904314 4 1 0 -0.931061 0.729848 -0.039391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 H 1.131628 0.000000 3 H 1.131628 1.729845 0.000000 4 H 1.131628 1.729845 1.729845 0.000000 Stoichiometry CH3(1-) Framework group C3V[C3(C),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.177366 2 1 0 0.000000 0.998726 -0.354731 3 1 0 -0.864922 -0.499363 -0.354731 4 1 0 0.864922 -0.499363 -0.354731 --------------------------------------------------------------------- Rotational constants (GHZ): 230.5937409 230.5937409 167.5782638 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 20 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.3349752081 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+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. NBasis= 30 RedAO= T EigKep= 2.52D-02 NBF= 20 10 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\1styearlab\CH3 carbocation\clara_ch3carboanion_optf_pop2.chk" 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 (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=993785. 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. Skip diagonalization as Alpha Fock matrix is already diagonal. SCF Done: E(RB3LYP) = -39.7960279373 A.U. after 1 cycles NFock= 1 Conv=0.00D+00 -V/T= 2.0054 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 30 NBasis= 30 NAE= 5 NBE= 5 NFC= 0 NFV= 0 NROrb= 30 NOA= 5 NOB= 5 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=970441. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 1.39D-15 1.11D-08 XBig12= 1.29D+01 2.25D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 1.39D-15 1.11D-08 XBig12= 1.24D+00 5.77D-01. 9 vectors produced by pass 2 Test12= 1.39D-15 1.11D-08 XBig12= 2.31D-02 7.38D-02. 9 vectors produced by pass 3 Test12= 1.39D-15 1.11D-08 XBig12= 4.83D-05 2.46D-03. 9 vectors produced by pass 4 Test12= 1.39D-15 1.11D-08 XBig12= 4.90D-08 7.31D-05. 3 vectors produced by pass 5 Test12= 1.39D-15 1.11D-08 XBig12= 1.55D-11 1.50D-06. 2 vectors produced by pass 6 Test12= 1.39D-15 1.11D-08 XBig12= 4.05D-15 1.84D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 50 with 9 vectors. Isotropic polarizability for W= 0.000000 16.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -9.82504 -0.33287 -0.04734 -0.04734 0.13521 Alpha virt. eigenvalues -- 0.37360 0.44890 0.44890 0.84428 0.84428 Alpha virt. eigenvalues -- 0.90260 1.14749 1.14749 1.19763 1.31927 Alpha virt. eigenvalues -- 1.75312 1.75312 1.98129 2.38512 2.40328 Alpha virt. eigenvalues -- 2.40328 2.51807 2.51807 3.02875 3.02875 Alpha virt. eigenvalues -- 3.04345 3.34744 3.71133 3.71133 4.63610 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (E)--O (E)--O (A1)--O Eigenvalues -- -9.82504 -0.33287 -0.04734 -0.04734 0.13521 1 1 C 1S 0.99301 -0.18318 0.00000 0.00000 -0.10367 2 2S 0.04785 0.35323 0.00000 0.00000 0.17606 3 2PX 0.00000 0.00000 0.38502 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.38502 0.00000 5 2PZ -0.00255 -0.12808 0.00000 0.00000 0.43282 6 3S -0.01268 0.28326 0.00000 0.00000 0.55147 7 3PX 0.00000 0.00000 0.13992 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.13992 0.00000 9 3PZ 0.00310 -0.02655 0.00000 0.00000 0.45426 10 4XX -0.00863 -0.00866 0.00000 -0.01166 -0.00413 11 4YY -0.00863 -0.00866 0.00000 0.01166 -0.00413 12 4ZZ -0.00883 -0.00918 0.00000 0.00000 -0.03841 13 4XY 0.00000 0.00000 -0.01347 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.02884 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.02884 0.00000 16 2 H 1S -0.00036 0.15593 0.00000 0.27244 -0.06303 17 2S 0.00277 0.10091 0.00000 0.40095 -0.13111 18 3PX 0.00000 0.00000 0.01004 0.00000 0.00000 19 3PY 0.00037 -0.01258 0.00000 -0.00302 0.00157 20 3PZ -0.00027 0.00377 0.00000 0.00494 0.01320 21 3 H 1S -0.00036 0.15593 -0.23594 -0.13622 -0.06303 22 2S 0.00277 0.10091 -0.34723 -0.20048 -0.13111 23 3PX -0.00032 0.01090 0.00025 -0.00566 -0.00136 24 3PY -0.00019 0.00629 -0.00566 0.00678 -0.00079 25 3PZ -0.00027 0.00377 -0.00427 -0.00247 0.01320 26 4 H 1S -0.00036 0.15593 0.23594 -0.13622 -0.06303 27 2S 0.00277 0.10091 0.34723 -0.20048 -0.13111 28 3PX 0.00032 -0.01090 0.00025 0.00566 0.00136 29 3PY -0.00019 0.00629 0.00566 0.00678 -0.00079 30 3PZ -0.00027 0.00377 0.00427 -0.00247 0.01320 6 7 8 9 10 (A1)--V (E)--V (E)--V (E)--V (E)--V Eigenvalues -- 0.37360 0.44890 0.44890 0.84428 0.84428 1 1 C 1S -0.14445 0.00000 0.00000 0.00000 0.00000 2 2S 0.09370 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.39884 0.00000 -0.73737 0.00000 4 2PY 0.00000 0.00000 -0.39884 0.00000 -0.73737 5 2PZ -0.21433 0.00000 0.00000 0.00000 0.00000 6 3S 2.36570 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 1.25101 0.00000 1.30421 0.00000 8 3PY 0.00000 0.00000 -1.25101 0.00000 1.30421 9 3PZ -0.89574 0.00000 0.00000 0.00000 0.00000 10 4XX -0.01908 0.00000 -0.00267 0.00000 0.05035 11 4YY -0.01908 0.00000 0.00267 0.00000 -0.05035 12 4ZZ -0.01218 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00308 0.00000 0.05814 0.00000 14 4XZ 0.00000 -0.01649 0.00000 0.05805 0.00000 15 4YZ 0.00000 0.00000 0.01649 0.00000 0.05805 16 2 H 1S 0.00394 0.00000 0.05513 0.00000 -0.51280 17 2S -1.20324 0.00000 1.65053 0.00000 -0.07170 18 3PX 0.00000 0.00907 0.00000 0.01436 0.00000 19 3PY 0.00103 0.00000 -0.00302 0.00000 0.03707 20 3PZ 0.00049 0.00000 -0.00359 0.00000 -0.01235 21 3 H 1S 0.00394 0.04774 -0.02756 0.44409 0.25640 22 2S -1.20324 1.42940 -0.82526 0.06210 0.03585 23 3PX -0.00089 0.00453 0.00262 0.03140 0.00983 24 3PY -0.00051 -0.00262 -0.00755 0.00983 0.02004 25 3PZ 0.00049 -0.00311 0.00180 0.01069 0.00617 26 4 H 1S 0.00394 -0.04774 -0.02756 -0.44409 0.25640 27 2S -1.20324 -1.42940 -0.82526 -0.06210 0.03585 28 3PX 0.00089 0.00453 -0.00262 0.03140 -0.00983 29 3PY -0.00051 0.00262 -0.00755 -0.00983 0.02004 30 3PZ 0.00049 0.00311 0.00180 -0.01069 0.00617 11 12 13 14 15 (A1)--V (E)--V (E)--V (A1)--V (A1)--V Eigenvalues -- 0.90260 1.14749 1.14749 1.19763 1.31927 1 1 C 1S 0.04014 0.00000 0.00000 0.07087 -0.08185 2 2S -0.20365 0.00000 0.00000 -1.03715 -1.69273 3 2PX 0.00000 0.00000 -0.80055 0.00000 0.00000 4 2PY 0.00000 0.80055 0.00000 0.00000 0.00000 5 2PZ -1.06205 0.00000 0.00000 0.26852 0.15433 6 3S -0.30567 0.00000 0.00000 1.83417 4.17843 7 3PX 0.00000 0.00000 1.18105 0.00000 0.00000 8 3PY 0.00000 -1.18105 0.00000 0.00000 0.00000 9 3PZ 1.24916 0.00000 0.00000 -0.33612 -1.17481 10 4XX -0.04579 0.13513 0.00000 0.05254 -0.19900 11 4YY -0.04579 -0.13513 0.00000 0.05254 -0.19900 12 4ZZ -0.02148 0.00000 0.00000 -0.10248 0.04677 13 4XY 0.00000 0.00000 -0.15604 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.13333 0.00000 0.00000 15 4YZ 0.00000 0.13333 0.00000 0.00000 0.00000 16 2 H 1S 0.04561 -0.81436 0.00000 0.63309 -0.39902 17 2S 0.24831 1.55896 0.00000 -0.81784 -0.94076 18 3PX 0.00000 0.00000 -0.04831 0.00000 0.00000 19 3PY -0.03132 -0.07058 0.00000 0.09960 -0.02514 20 3PZ 0.00571 0.05881 0.00000 -0.00164 -0.08471 21 3 H 1S 0.04561 0.40718 -0.70526 0.63309 -0.39902 22 2S 0.24831 -0.77948 1.35010 -0.81784 -0.94076 23 3PX 0.02712 -0.05148 0.04086 -0.08625 0.02177 24 3PY 0.01566 0.01859 0.05148 -0.04980 0.01257 25 3PZ 0.00571 -0.02941 0.05093 -0.00164 -0.08471 26 4 H 1S 0.04561 0.40718 0.70526 0.63309 -0.39902 27 2S 0.24831 -0.77948 -1.35010 -0.81784 -0.94076 28 3PX -0.02712 0.05148 0.04086 0.08625 -0.02177 29 3PY 0.01566 0.01859 -0.05148 -0.04980 0.01257 30 3PZ 0.00571 -0.02941 -0.05093 -0.00164 -0.08471 16 17 18 19 20 (E)--V (E)--V (A1)--V (A2)--V (E)--V Eigenvalues -- 1.75312 1.75312 1.98129 2.38512 2.40328 1 1 C 1S 0.00000 0.00000 -0.04845 0.00000 0.00000 2 2S 0.00000 0.00000 -0.58471 0.00000 0.00000 3 2PX -0.04018 0.00000 0.00000 0.00000 0.20399 4 2PY 0.00000 0.04018 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00392 0.00000 0.00000 6 3S 0.00000 0.00000 1.60184 0.00000 0.00000 7 3PX -0.08754 0.00000 0.00000 0.00000 -0.25135 8 3PY 0.00000 0.08754 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -0.66833 0.00000 0.00000 10 4XX 0.00000 -0.42155 0.33124 0.00000 0.00000 11 4YY 0.00000 0.42155 0.33124 0.00000 0.00000 12 4ZZ 0.00000 0.00000 -0.80329 0.00000 0.00000 13 4XY 0.48677 0.00000 0.00000 0.00000 0.51366 14 4XZ -0.47804 0.00000 0.00000 0.00000 0.53126 15 4YZ 0.00000 0.47804 0.00000 0.00000 0.00000 16 2 H 1S 0.00000 -0.05623 -0.31041 0.00000 0.00000 17 2S 0.00000 0.00220 -0.33348 0.00000 0.00000 18 3PX 0.32446 0.00000 0.00000 0.58300 0.04534 19 3PY 0.00000 0.11890 0.05396 0.00000 0.00000 20 3PZ 0.00000 0.24596 0.24060 0.00000 0.00000 21 3 H 1S -0.04870 0.02812 -0.31041 0.00000 -0.42693 22 2S 0.00190 -0.00110 -0.33348 0.00000 0.23347 23 3PX -0.00806 0.19198 -0.04673 -0.29150 0.31423 24 3PY -0.19198 -0.21362 -0.02698 0.50489 0.15525 25 3PZ 0.21301 -0.12298 0.24060 0.00000 0.10180 26 4 H 1S 0.04870 0.02812 -0.31041 0.00000 0.42693 27 2S -0.00190 -0.00110 -0.33348 0.00000 -0.23347 28 3PX -0.00806 -0.19198 0.04673 -0.29150 0.31423 29 3PY 0.19198 -0.21362 -0.02698 -0.50489 -0.15525 30 3PZ -0.21301 -0.12298 0.24060 0.00000 -0.10180 21 22 23 24 25 (E)--V (E)--V (E)--V (E)--V (E)--V Eigenvalues -- 2.40328 2.51807 2.51807 3.02875 3.02875 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.04586 0.03483 0.00000 4 2PY 0.20399 -0.04586 0.00000 0.00000 -0.03483 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.33529 -0.24153 0.00000 8 3PY -0.25135 -0.33529 0.00000 0.00000 0.24153 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.44484 -0.01358 0.00000 0.00000 0.58976 11 4YY -0.44484 0.01358 0.00000 0.00000 -0.58976 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.01569 -0.68100 0.00000 14 4XZ 0.00000 0.00000 0.23792 0.47198 0.00000 15 4YZ 0.53126 -0.23792 0.00000 0.00000 -0.47198 16 2 H 1S 0.49298 0.02633 0.00000 0.00000 -0.01336 17 2S -0.26959 0.13862 0.00000 0.00000 -0.06886 18 3PX 0.00000 0.00000 -0.41738 0.70974 0.00000 19 3PY 0.40386 0.34361 0.00000 0.00000 0.08124 20 3PZ -0.11754 0.63884 0.00000 0.00000 0.33326 21 3 H 1S -0.24649 -0.01316 0.02280 -0.01157 0.00668 22 2S 0.13479 -0.06931 0.12005 -0.05964 0.03443 23 3PX 0.15525 -0.03194 -0.36205 0.11650 0.34251 24 3PY 0.13497 0.39893 0.03194 -0.34251 -0.51200 25 3PZ 0.05877 -0.31942 0.55325 0.28861 -0.16663 26 4 H 1S -0.24649 -0.01316 -0.02280 0.01157 0.00668 27 2S 0.13479 -0.06931 -0.12005 0.05964 0.03443 28 3PX -0.15525 0.03194 -0.36205 0.11650 -0.34251 29 3PY 0.13497 0.39893 -0.03194 0.34251 -0.51200 30 3PZ 0.05877 -0.31942 -0.55325 -0.28861 -0.16663 26 27 28 29 30 (A1)--V (A1)--V (E)--V (E)--V (A1)--V Eigenvalues -- 3.04345 3.34744 3.71133 3.71133 4.63610 1 1 C 1S -0.00176 -0.15076 0.00000 0.00000 -0.45592 2 2S -0.34307 0.63247 0.00000 0.00000 2.98882 3 2PX 0.00000 0.00000 -0.72508 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.72508 0.00000 5 2PZ -0.00029 -0.50480 0.00000 0.00000 0.29166 6 3S 0.62204 1.42420 0.00000 0.00000 1.60482 7 3PX 0.00000 0.00000 -0.57667 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.57667 0.00000 9 3PZ -0.49196 -0.45110 0.00000 0.00000 -0.27143 10 4XX -0.33052 -0.02906 0.00000 -0.64839 -1.99226 11 4YY -0.33052 -0.02906 0.00000 0.64839 -1.99226 12 4ZZ 0.75423 -0.27347 0.00000 0.00000 -1.85522 13 4XY 0.00000 0.00000 0.74870 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.89777 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.89777 0.00000 16 2 H 1S -0.05919 -0.31709 0.00000 -0.66898 0.22471 17 2S -0.17343 -0.47088 0.00000 -0.52551 -0.33532 18 3PX 0.00000 0.00000 0.12553 0.00000 0.00000 19 3PY 0.22583 0.69241 0.00000 0.94771 -0.26056 20 3PZ 0.54624 -0.25311 0.00000 -0.53413 0.15797 21 3 H 1S -0.05919 -0.31709 -0.57935 0.33449 0.22471 22 2S -0.17343 -0.47088 -0.45510 0.26275 -0.33532 23 3PX -0.19557 -0.59964 -0.67940 0.46473 0.22565 24 3PY -0.11291 -0.34620 -0.46473 0.14278 0.13028 25 3PZ 0.54624 -0.25311 -0.46257 0.26706 0.15797 26 4 H 1S -0.05919 -0.31709 0.57935 0.33449 0.22471 27 2S -0.17343 -0.47088 0.45510 0.26275 -0.33532 28 3PX 0.19557 0.59964 -0.67940 -0.46473 -0.22565 29 3PY -0.11291 -0.34620 0.46473 0.14278 0.13028 30 3PZ 0.54624 -0.25311 0.46257 0.26706 0.15797 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.06074 2 2S -0.07087 0.31612 3 2PX 0.00000 0.00000 0.29649 4 2PY 0.00000 0.00000 0.00000 0.29649 5 2PZ -0.04788 0.06168 0.00000 0.00000 0.40750 6 3S -0.24331 0.39308 0.00000 0.00000 0.40488 7 3PX 0.00000 0.00000 0.10775 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.10775 0.00000 9 3PZ -0.07830 0.14149 0.00000 0.00000 0.40002 10 4XX -0.01312 -0.00839 0.00000 -0.00898 -0.00131 11 4YY -0.01312 -0.00839 0.00000 0.00898 -0.00131 12 4ZZ -0.00621 -0.02085 0.00000 0.00000 -0.03085 13 4XY 0.00000 0.00000 -0.01037 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.02221 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.02221 0.00000 16 2 H 1S -0.04477 0.08793 0.00000 0.20979 -0.09451 17 2S -0.00428 0.02539 0.00000 0.30875 -0.13936 18 3PX 0.00000 0.00000 0.00773 0.00000 0.00000 19 3PY 0.00502 -0.00830 0.00000 -0.00233 0.00458 20 3PZ -0.00465 0.00728 0.00000 0.00380 0.01046 21 3 H 1S -0.04477 0.08793 -0.18169 -0.10490 -0.09451 22 2S -0.00428 0.02539 -0.26739 -0.15437 -0.13936 23 3PX -0.00435 0.00719 0.00019 -0.00436 -0.00397 24 3PY -0.00251 0.00415 -0.00436 0.00522 -0.00229 25 3PZ -0.00465 0.00728 -0.00329 -0.00190 0.01046 26 4 H 1S -0.04477 0.08793 0.18169 -0.10490 -0.09451 27 2S -0.00428 0.02539 0.26739 -0.15437 -0.13936 28 3PX 0.00435 -0.00719 0.00019 0.00436 0.00397 29 3PY -0.00251 0.00415 0.00436 0.00522 -0.00229 30 3PZ -0.00465 0.00728 0.00329 -0.00190 0.01046 6 7 8 9 10 6 3S 0.76904 7 3PX 0.00000 0.03916 8 3PY 0.00000 0.00000 0.03916 9 3PZ 0.48591 0.00000 0.00000 0.41414 10 4XX -0.00924 0.00000 -0.00326 -0.00334 0.00060 11 4YY -0.00924 0.00000 0.00326 -0.00334 0.00006 12 4ZZ -0.04734 0.00000 0.00000 -0.03446 0.00063 13 4XY 0.00000 -0.00377 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.00807 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.00807 0.00000 0.00067 16 2 H 1S 0.01883 0.00000 0.07624 -0.06555 -0.00853 17 2S -0.08751 0.00000 0.11220 -0.12446 -0.01006 18 3PX 0.00000 0.00281 0.00000 0.00000 0.00000 19 3PY -0.00540 0.00000 -0.00085 0.00210 0.00027 20 3PZ 0.01669 0.00000 0.00138 0.01179 -0.00028 21 3 H 1S 0.01883 -0.06603 -0.03812 -0.06555 0.00100 22 2S -0.08751 -0.09717 -0.05610 -0.12446 0.00396 23 3PX 0.00468 0.00007 -0.00158 -0.00182 -0.00004 24 3PY 0.00270 -0.00158 0.00190 -0.00105 -0.00026 25 3PZ 0.01669 -0.00120 -0.00069 0.01179 -0.00011 26 4 H 1S 0.01883 0.06603 -0.03812 -0.06555 0.00100 27 2S -0.08751 0.09717 -0.05610 -0.12446 0.00396 28 3PX -0.00468 0.00007 0.00158 0.00182 0.00004 29 3PY 0.00270 0.00158 0.00190 -0.00105 -0.00026 30 3PZ 0.01669 0.00120 -0.00069 0.01179 -0.00011 11 12 13 14 15 11 4YY 0.00060 12 4ZZ 0.00063 0.00327 13 4XY 0.00000 0.00000 0.00036 14 4XZ 0.00000 0.00000 0.00078 0.00166 15 4YZ -0.00067 0.00000 0.00000 0.00000 0.00166 16 2 H 1S 0.00418 0.00199 0.00000 0.00000 -0.01571 17 2S 0.00864 0.00817 0.00000 0.00000 -0.02313 18 3PX 0.00000 0.00000 -0.00027 -0.00058 0.00000 19 3PY 0.00013 0.00010 0.00000 0.00000 0.00017 20 3PZ -0.00005 -0.00108 0.00000 0.00000 -0.00028 21 3 H 1S -0.00535 0.00199 0.00635 0.01361 0.00786 22 2S -0.00539 0.00817 0.00935 0.02003 0.01156 23 3PX -0.00030 -0.00009 -0.00001 -0.00001 0.00033 24 3PY 0.00006 -0.00005 0.00015 0.00033 -0.00039 25 3PZ -0.00023 -0.00108 0.00012 0.00025 0.00014 26 4 H 1S -0.00535 0.00199 -0.00635 -0.01361 0.00786 27 2S -0.00539 0.00817 -0.00935 -0.02003 0.01156 28 3PX 0.00030 0.00009 -0.00001 -0.00001 -0.00033 29 3PY 0.00006 -0.00005 -0.00015 -0.00033 -0.00039 30 3PZ -0.00023 -0.00108 -0.00012 -0.00025 0.00014 16 17 18 19 20 16 2 H 1S 0.20503 17 2S 0.26647 0.37629 18 3PX 0.00000 0.00000 0.00020 19 3PY -0.00577 -0.00537 0.00000 0.00034 20 3PZ 0.00220 0.00126 0.00000 -0.00008 0.00043 21 3 H 1S -0.01765 -0.06124 -0.00474 -0.00330 -0.00183 22 2S -0.06124 -0.10600 -0.00697 -0.00174 -0.00468 23 3PX 0.00049 -0.00198 0.00000 -0.00024 -0.00001 24 3PY 0.00575 0.00691 -0.00011 -0.00020 0.00009 25 3PZ -0.00183 -0.00468 -0.00009 -0.00004 0.00035 26 4 H 1S -0.01765 -0.06124 0.00474 -0.00330 -0.00183 27 2S -0.06124 -0.10600 0.00697 -0.00174 -0.00468 28 3PX -0.00049 0.00198 0.00000 0.00024 0.00001 29 3PY 0.00575 0.00691 0.00011 -0.00020 0.00009 30 3PZ -0.00183 -0.00468 0.00009 -0.00004 0.00035 21 22 23 24 25 21 3 H 1S 0.20503 22 2S 0.26647 0.37629 23 3PX 0.00500 0.00465 0.00031 24 3PY 0.00288 0.00269 0.00006 0.00024 25 3PZ 0.00220 0.00126 0.00007 0.00004 0.00043 26 4 H 1S -0.01765 -0.06124 0.00523 -0.00245 -0.00183 27 2S -0.06124 -0.10600 0.00499 -0.00517 -0.00468 28 3PX -0.00523 -0.00499 -0.00031 -0.00007 -0.00008 29 3PY -0.00245 -0.00517 0.00007 0.00011 -0.00006 30 3PZ -0.00183 -0.00468 0.00008 -0.00006 0.00035 26 27 28 29 30 26 4 H 1S 0.20503 27 2S 0.26647 0.37629 28 3PX -0.00500 -0.00465 0.00031 29 3PY 0.00288 0.00269 -0.00006 0.00024 30 3PZ 0.00220 0.00126 -0.00007 0.00004 0.00043 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.06074 2 2S -0.01553 0.31612 3 2PX 0.00000 0.00000 0.29649 4 2PY 0.00000 0.00000 0.00000 0.29649 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.40750 6 3S -0.04483 0.31929 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.06139 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.06139 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.22791 10 4XX -0.00104 -0.00596 0.00000 0.00000 0.00000 11 4YY -0.00104 -0.00596 0.00000 0.00000 0.00000 12 4ZZ -0.00049 -0.01481 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00122 0.02183 0.00000 0.06352 0.01524 17 2S -0.00037 0.01161 0.00000 0.07209 0.01734 18 3PX 0.00000 0.00000 0.00103 0.00000 0.00000 19 3PY -0.00016 0.00199 0.00000 0.00056 0.00092 20 3PZ -0.00008 0.00093 0.00000 0.00076 0.00028 21 3 H 1S -0.00122 0.02183 0.04764 0.01588 0.01524 22 2S -0.00037 0.01161 0.05407 0.01802 0.01734 23 3PX -0.00012 0.00150 -0.00003 0.00071 0.00069 24 3PY -0.00004 0.00050 0.00071 0.00021 0.00023 25 3PZ -0.00008 0.00093 0.00057 0.00019 0.00028 26 4 H 1S -0.00122 0.02183 0.04764 0.01588 0.01524 27 2S -0.00037 0.01161 0.05407 0.01802 0.01734 28 3PX -0.00012 0.00150 -0.00003 0.00071 0.00069 29 3PY -0.00004 0.00050 0.00071 0.00021 0.00023 30 3PZ -0.00008 0.00093 0.00057 0.00019 0.00028 6 7 8 9 10 6 3S 0.76904 7 3PX 0.00000 0.03916 8 3PY 0.00000 0.00000 0.03916 9 3PZ 0.00000 0.00000 0.00000 0.41414 10 4XX -0.00582 0.00000 0.00000 0.00000 0.00060 11 4YY -0.00582 0.00000 0.00000 0.00000 0.00002 12 4ZZ -0.02982 0.00000 0.00000 0.00000 0.00021 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.00679 0.00000 0.03439 0.01575 -0.00089 17 2S -0.06000 0.00000 0.05829 0.03445 -0.00338 18 3PX 0.00000 0.00055 0.00000 0.00000 0.00000 19 3PY 0.00082 0.00000 0.00001 0.00023 -0.00003 20 3PZ 0.00134 0.00000 0.00015 0.00162 -0.00001 21 3 H 1S 0.00679 0.02579 0.00860 0.01575 0.00029 22 2S -0.06000 0.04372 0.01457 0.03445 0.00152 23 3PX 0.00061 0.00000 0.00014 0.00017 -0.00001 24 3PY 0.00020 0.00014 0.00027 0.00006 -0.00005 25 3PZ 0.00134 0.00011 0.00004 0.00162 -0.00003 26 4 H 1S 0.00679 0.02579 0.00860 0.01575 0.00029 27 2S -0.06000 0.04372 0.01457 0.03445 0.00152 28 3PX 0.00061 0.00000 0.00014 0.00017 -0.00001 29 3PY 0.00020 0.00014 0.00027 0.00006 -0.00005 30 3PZ 0.00134 0.00011 0.00004 0.00162 -0.00003 11 12 13 14 15 11 4YY 0.00060 12 4ZZ 0.00021 0.00327 13 4XY 0.00000 0.00000 0.00036 14 4XZ 0.00000 0.00000 0.00000 0.00166 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00166 16 2 H 1S 0.00148 0.00035 0.00000 0.00000 0.00361 17 2S 0.00346 0.00290 0.00000 0.00000 0.00138 18 3PX 0.00000 0.00000 -0.00006 0.00007 0.00000 19 3PY -0.00003 -0.00002 0.00000 0.00000 0.00005 20 3PZ -0.00002 0.00003 0.00000 0.00000 0.00000 21 3 H 1S -0.00089 0.00035 0.00119 0.00270 0.00090 22 2S -0.00190 0.00290 0.00045 0.00104 0.00035 23 3PX -0.00005 -0.00002 0.00000 0.00000 0.00006 24 3PY 0.00000 -0.00001 -0.00001 0.00006 0.00001 25 3PZ -0.00002 0.00003 0.00002 0.00000 0.00000 26 4 H 1S -0.00089 0.00035 0.00119 0.00270 0.00090 27 2S -0.00190 0.00290 0.00045 0.00104 0.00035 28 3PX -0.00005 -0.00002 0.00000 0.00000 0.00006 29 3PY 0.00000 -0.00001 -0.00001 0.00006 0.00001 30 3PZ -0.00002 0.00003 0.00002 0.00000 0.00000 16 17 18 19 20 16 2 H 1S 0.20503 17 2S 0.17542 0.37629 18 3PX 0.00000 0.00000 0.00020 19 3PY 0.00000 0.00000 0.00000 0.00034 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00043 21 3 H 1S -0.00040 -0.00992 0.00006 0.00007 0.00000 22 2S -0.00992 -0.04478 0.00037 0.00016 0.00000 23 3PX 0.00001 -0.00011 0.00000 0.00000 0.00000 24 3PY 0.00013 0.00064 0.00000 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00040 -0.00992 0.00006 0.00007 0.00000 27 2S -0.00992 -0.04478 0.00037 0.00016 0.00000 28 3PX 0.00001 -0.00011 0.00000 0.00000 0.00000 29 3PY 0.00013 0.00064 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.20503 22 2S 0.17542 0.37629 23 3PX 0.00000 0.00000 0.00031 24 3PY 0.00000 0.00000 0.00000 0.00024 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00043 26 4 H 1S -0.00040 -0.00992 0.00014 0.00000 0.00000 27 2S -0.00992 -0.04478 0.00053 0.00000 0.00000 28 3PX 0.00014 0.00053 0.00001 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.20503 27 2S 0.17542 0.37629 28 3PX 0.00000 0.00000 0.00031 29 3PY 0.00000 0.00000 0.00000 0.00024 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00043 Gross orbital populations: 1 1 1 C 1S 1.99233 2 2S 0.70223 3 2PX 0.56482 4 2PY 0.56482 5 2PZ 0.73674 6 3S 0.84888 7 3PX 0.24062 8 3PY 0.24062 9 3PZ 0.79819 10 4XX -0.01283 11 4YY -0.01283 12 4ZZ -0.03169 13 4XY 0.00361 14 4XZ 0.00932 15 4YZ 0.00932 16 2 H 1S 0.52092 17 2S 0.58113 18 3PX 0.00266 19 3PY 0.00516 20 3PZ 0.00542 21 3 H 1S 0.52092 22 2S 0.58113 23 3PX 0.00453 24 3PY 0.00328 25 3PZ 0.00542 26 4 H 1S 0.52092 27 2S 0.58113 28 3PX 0.00453 29 3PY 0.00328 30 3PZ 0.00542 Condensed to atoms (all electrons): 1 2 3 4 1 C 5.725608 0.309512 0.309512 0.309512 2 H 0.309512 0.933111 -0.063669 -0.063669 3 H 0.309512 -0.063669 0.933111 -0.063669 4 H 0.309512 -0.063669 -0.063669 0.933111 Mulliken charges: 1 1 C -0.654145 2 H -0.115285 3 H -0.115285 4 H -0.115285 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -1.000000 APT charges: 1 1 C -0.220138 2 H -0.259953 3 H -0.259954 4 H -0.259954 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.999998 Electronic spatial extent (au): = 39.1451 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.7169 Tot= 1.7169 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.2102 YY= -11.2102 ZZ= -13.1383 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6427 YY= 0.6427 ZZ= -1.2854 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.6187 ZZZ= -2.8469 XYY= 0.0000 XXY= 0.6187 XXZ= -0.1514 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.1514 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.4434 YYYY= -22.4434 ZZZZ= -20.7000 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0882 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.4811 XXZZ= -7.0621 YYZZ= -7.0621 XXYZ= -0.0882 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.334975208058D+00 E-N=-1.136820832577D+02 KE= 3.958304145734D+01 Symmetry A' KE= 3.788999129349D+01 Symmetry A" KE= 1.693050163850D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -9.825041 15.889841 2 (A1)--O -0.332871 1.155516 3 (E)--O -0.047339 0.846525 4 (E)--O -0.047339 0.846525 5 (A1)--O 0.135210 1.053114 6 (A1)--V 0.373598 0.909190 7 (E)--V 0.448897 0.859292 8 (E)--V 0.448897 0.859292 9 (E)--V 0.844276 1.587835 10 (E)--V 0.844276 1.587835 11 (A1)--V 0.902597 2.208379 12 (E)--V 1.147486 2.481665 13 (E)--V 1.147486 2.481665 14 (A1)--V 1.197629 2.634702 15 (A1)--V 1.319267 1.851684 16 (E)--V 1.753123 2.379935 17 (E)--V 1.753123 2.379935 18 (A1)--V 1.981291 2.639136 19 (A2)--V 2.385115 2.858576 20 (E)--V 2.403284 3.207757 21 (E)--V 2.403284 3.207757 22 (E)--V 2.518069 2.997948 23 (E)--V 2.518069 2.997948 24 (E)--V 3.028748 3.652432 25 (E)--V 3.028748 3.652432 26 (A1)--V 3.043448 3.638441 27 (A1)--V 3.347435 4.726559 28 (E)--V 3.711328 4.879748 29 (E)--V 3.711328 4.879748 30 (A1)--V 4.636104 9.773244 Total kinetic energy from orbitals= 3.958304145734D+01 Exact polarizability: 18.061 0.000 18.061 0.000 0.000 11.986 Approx polarizability: 22.452 0.000 22.452 0.000 0.000 14.231 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: CH3 - carboanion Storage needed: 2904 in NPA, 3721 in NBO ( 268435344 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99971 -9.70960 2 C 1 S Val( 2S) 1.41223 -0.00201 3 C 1 S Ryd( 3S) 0.00261 1.33551 4 C 1 S Ryd( 4S) 0.00000 4.53741 5 C 1 px Val( 2p) 1.07408 0.26741 6 C 1 px Ryd( 3p) 0.00336 0.89568 7 C 1 py Val( 2p) 1.07408 0.26741 8 C 1 py Ryd( 3p) 0.00336 0.89568 9 C 1 pz Val( 2p) 1.67697 0.20345 10 C 1 pz Ryd( 3p) 0.01079 0.91353 11 C 1 dxy Ryd( 3d) 0.00021 2.53542 12 C 1 dxz Ryd( 3d) 0.00149 2.59560 13 C 1 dyz Ryd( 3d) 0.00149 2.59560 14 C 1 dx2y2 Ryd( 3d) 0.00021 2.53542 15 C 1 dz2 Ryd( 3d) 0.00137 2.27870 16 H 2 S Val( 1S) 0.90963 0.29705 17 H 2 S Ryd( 2S) 0.00204 0.94971 18 H 2 px Ryd( 2p) 0.00022 2.52393 19 H 2 py Ryd( 2p) 0.00030 3.09262 20 H 2 pz Ryd( 2p) 0.00049 2.68146 21 H 3 S Val( 1S) 0.90963 0.29705 22 H 3 S Ryd( 2S) 0.00204 0.94971 23 H 3 px Ryd( 2p) 0.00028 2.95045 24 H 3 py Ryd( 2p) 0.00024 2.66611 25 H 3 pz Ryd( 2p) 0.00049 2.68146 26 H 4 S Val( 1S) 0.90963 0.29705 27 H 4 S Ryd( 2S) 0.00204 0.94971 28 H 4 px Ryd( 2p) 0.00028 2.95045 29 H 4 py Ryd( 2p) 0.00024 2.66611 30 H 4 pz Ryd( 2p) 0.00049 2.68146 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -1.26196 1.99971 5.23736 0.02489 7.26196 H 2 0.08732 0.00000 0.90963 0.00305 0.91268 H 3 0.08732 0.00000 0.90963 0.00305 0.91268 H 4 0.08732 0.00000 0.90963 0.00305 0.91268 ======================================================================= * Total * -1.00000 1.99971 7.96626 0.03403 10.00000 Natural Population -------------------------------------------------------- Core 1.99971 ( 99.9857% of 2) Valence 7.96626 ( 99.5782% of 8) Natural Minimal Basis 9.96597 ( 99.6597% of 10) Natural Rydberg Basis 0.03403 ( 0.3403% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.41)2p( 3.83)3p( 0.02) H 2 1S( 0.91) H 3 1S( 0.91) H 4 1S( 0.91) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 9.99155 0.00845 1 3 0 1 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99971 ( 99.986% of 2) Valence Lewis 7.99184 ( 99.898% of 8) ================== ============================ Total Lewis 9.99155 ( 99.915% of 10) ----------------------------------------------------- Valence non-Lewis 0.00028 ( 0.003% of 10) Rydberg non-Lewis 0.00817 ( 0.082% of 10) ================== ============================ Total non-Lewis 0.00845 ( 0.085% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99828) BD ( 1) C 1 - H 2 ( 54.47%) 0.7380* C 1 s( 21.78%)p 3.59( 78.12%)d 0.00( 0.11%) 0.0002 0.4663 -0.0196 0.0000 0.0000 0.0000 0.8146 0.0456 -0.3399 0.0019 0.0000 0.0000 -0.0303 -0.0113 0.0039 ( 45.53%) 0.6748* H 2 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0006 0.0000 -0.0178 0.0067 2. (1.99828) BD ( 1) C 1 - H 3 ( 54.47%) 0.7380* C 1 s( 21.78%)p 3.59( 78.12%)d 0.00( 0.11%) 0.0002 0.4663 -0.0196 0.0000 -0.7054 -0.0395 -0.4073 -0.0228 -0.3399 0.0019 0.0098 0.0263 0.0152 0.0057 0.0039 ( 45.53%) 0.6748* H 3 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0006 0.0154 0.0089 0.0067 3. (1.99828) BD ( 1) C 1 - H 4 ( 54.47%) 0.7380* C 1 s( 21.78%)p 3.59( 78.12%)d 0.00( 0.11%) 0.0002 0.4663 -0.0196 0.0000 0.7054 0.0395 -0.4073 -0.0228 -0.3399 0.0019 -0.0098 -0.0263 0.0152 0.0057 0.0039 ( 45.53%) 0.6748* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0006 -0.0154 0.0089 0.0067 4. (1.99971) CR ( 1) C 1 s(100.00%) 1.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99700) LP ( 1) C 1 s( 34.66%)p 1.88( 65.27%)d 0.00( 0.07%) 0.0002 0.5882 0.0258 0.0000 0.0000 0.0000 0.0000 0.0000 0.8046 -0.0734 0.0000 0.0000 0.0000 0.0000 -0.0257 6. (0.00000) RY*( 1) C 1 s( 99.83%)p 0.00( 0.17%)d 0.00( 0.00%) 7. (0.00000) RY*( 2) C 1 s(100.00%) 8. (0.00000) RY*( 3) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 9. (0.00000) RY*( 4) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 10. (0.00000) RY*( 5) C 1 s( 0.16%)p99.99( 99.83%)d 0.00( 0.00%) 11. (0.00000) RY*( 6) C 1 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 12. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( 0.14%)d99.99( 99.86%) 13. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 0.14%)d99.99( 99.86%) 14. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 15. (0.00000) RY*(10) C 1 s( 0.01%)p 1.00( 0.06%)d99.99( 99.93%) 16. (0.00208) RY*( 1) H 2 s( 97.63%)p 0.02( 2.37%) -0.0023 0.9881 0.0000 -0.0443 0.1474 17. (0.00042) RY*( 2) H 2 s( 2.02%)p48.60( 97.98%) 0.0046 0.1419 0.0000 -0.1079 -0.9840 18. (0.00022) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 19. (0.00000) RY*( 4) H 2 s( 0.39%)p99.99( 99.61%) 20. (0.00208) RY*( 1) H 3 s( 97.63%)p 0.02( 2.37%) -0.0023 0.9881 0.0384 0.0222 0.1474 21. (0.00042) RY*( 2) H 3 s( 2.02%)p48.60( 97.98%) 0.0046 0.1419 0.0935 0.0540 -0.9840 22. (0.00022) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5000 0.8660 0.0000 23. (0.00000) RY*( 4) H 3 s( 0.39%)p99.99( 99.61%) 24. (0.00208) RY*( 1) H 4 s( 97.63%)p 0.02( 2.37%) -0.0023 0.9881 -0.0384 0.0222 0.1474 25. (0.00042) RY*( 2) H 4 s( 2.02%)p48.60( 97.98%) 0.0046 0.1419 -0.0935 0.0540 -0.9840 26. (0.00022) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.5000 0.8660 0.0000 27. (0.00000) RY*( 4) H 4 s( 0.39%)p99.99( 99.61%) 28. (0.00009) BD*( 1) C 1 - H 2 ( 45.53%) 0.6748* C 1 s( 21.78%)p 3.59( 78.12%)d 0.00( 0.11%) ( 54.47%) -0.7380* H 2 s( 99.96%)p 0.00( 0.04%) 29. (0.00009) BD*( 1) C 1 - H 3 ( 45.53%) 0.6748* C 1 s( 21.78%)p 3.59( 78.12%)d 0.00( 0.11%) ( 54.47%) -0.7380* H 3 s( 99.96%)p 0.00( 0.04%) 30. (0.00009) BD*( 1) C 1 - H 4 ( 45.53%) 0.6748* C 1 s( 21.78%)p 3.59( 78.12%)d 0.00( 0.11%) ( 54.47%) -0.7380* H 4 s( 99.96%)p 0.00( 0.04%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - H 2 118.0 90.0 111.5 90.0 6.6 -- -- -- 2. BD ( 1) C 1 - H 3 118.0 210.0 111.5 210.0 6.6 -- -- -- 3. BD ( 1) C 1 - H 4 118.0 330.0 111.5 330.0 6.6 -- -- -- 5. LP ( 1) C 1 -- -- 0.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 5. LP ( 1) C 1 / 16. RY*( 1) H 2 0.52 0.94 0.020 5. LP ( 1) C 1 / 17. RY*( 2) H 2 0.57 2.51 0.034 5. LP ( 1) C 1 / 20. RY*( 1) H 3 0.52 0.94 0.020 5. LP ( 1) C 1 / 21. RY*( 2) H 3 0.57 2.51 0.034 5. LP ( 1) C 1 / 24. RY*( 1) H 4 0.52 0.94 0.020 5. LP ( 1) C 1 / 25. RY*( 2) H 4 0.57 2.51 0.034 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CH3) 1. BD ( 1) C 1 - H 2 1.99828 -0.15942 2. BD ( 1) C 1 - H 3 1.99828 -0.15942 3. BD ( 1) C 1 - H 4 1.99828 -0.15942 4. CR ( 1) C 1 1.99971 -9.70901 5. LP ( 1) C 1 1.99700 0.07623 17(v),21(v),25(v),16(v) 20(v),24(v) 6. RY*( 1) C 1 0.00000 1.33405 7. RY*( 2) C 1 0.00000 4.53741 8. RY*( 3) C 1 0.00000 0.88968 9. RY*( 4) C 1 0.00000 0.88968 10. RY*( 5) C 1 0.00000 0.91777 11. RY*( 6) C 1 0.00000 2.53333 12. RY*( 7) C 1 0.00000 2.59169 13. RY*( 8) C 1 0.00000 2.59139 14. RY*( 9) C 1 0.00000 2.53363 15. RY*( 10) C 1 0.00000 2.28002 16. RY*( 1) H 2 0.00208 1.01638 17. RY*( 2) H 2 0.00042 2.58241 18. RY*( 3) H 2 0.00022 2.52393 19. RY*( 4) H 2 0.00000 3.12165 20. RY*( 1) H 3 0.00208 1.01638 21. RY*( 2) H 3 0.00042 2.58241 22. RY*( 3) H 3 0.00022 2.52393 23. RY*( 4) H 3 0.00000 3.12165 24. RY*( 1) H 4 0.00208 1.01638 25. RY*( 2) H 4 0.00042 2.58241 26. RY*( 3) H 4 0.00022 2.52393 27. RY*( 4) H 4 0.00000 3.12165 28. BD*( 1) C 1 - H 2 0.00009 0.68626 29. BD*( 1) C 1 - H 3 0.00009 0.68626 30. BD*( 1) C 1 - H 4 0.00009 0.68626 ------------------------------- Total Lewis 9.99155 ( 99.9155%) Valence non-Lewis 0.00028 ( 0.0028%) Rydberg non-Lewis 0.00817 ( 0.0817%) ------------------------------- Total unit 1 10.00000 (100.0000%) Charge unit 1 -1.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -47.3991 -47.3492 -47.3486 0.0015 0.0028 0.0228 Low frequencies --- 1108.8789 1500.8713 1500.8714 Diagonal vibrational polarizability: 2.1301431 2.1301356 0.9019857 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A1 E E Frequencies -- 1108.8789 1500.8713 1500.8714 Red. masses -- 1.1968 1.0622 1.0622 Frc consts -- 0.8670 1.4097 1.4097 IR Inten -- 7.2813 17.0642 17.0639 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.13 -0.07 0.00 0.00 0.00 0.07 0.00 2 1 0.00 -0.24 -0.52 0.74 0.00 0.00 0.00 0.18 0.30 3 1 0.21 0.12 -0.52 0.05 -0.40 0.26 0.40 -0.51 -0.15 4 1 -0.21 0.12 -0.52 0.05 0.40 -0.26 -0.40 -0.51 -0.15 4 5 6 A1 E E Frequencies -- 2683.3079 2716.5905 2716.5906 Red. masses -- 1.0352 1.0903 1.0903 Frc consts -- 4.3916 4.7409 4.7409 IR Inten -- 198.6911 528.2449 528.2440 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 0.09 0.00 0.00 0.00 0.09 0.00 2 1 0.00 -0.54 0.20 0.04 0.00 0.00 0.00 -0.73 0.37 3 1 0.47 0.27 0.20 -0.53 -0.33 -0.32 -0.33 -0.15 -0.18 4 1 -0.47 0.27 0.20 -0.53 0.33 0.32 0.33 -0.15 -0.18 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Molecular mass: 15.02348 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 7.82650 7.82650 10.76954 X 0.87110 0.49111 0.00000 Y -0.49111 0.87110 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 11.06674 11.06674 8.04248 Rotational constants (GHZ): 230.59374 230.59374 167.57826 Zero-point vibrational energy 73134.4 (Joules/Mol) 17.47953 (Kcal/Mol) Vibrational temperatures: 1595.43 2159.42 2159.42 3860.68 3908.56 (Kelvin) 3908.56 Zero-point correction= 0.027855 (Hartree/Particle) Thermal correction to Energy= 0.030722 Thermal correction to Enthalpy= 0.031666 Thermal correction to Gibbs Free Energy= 0.009705 Sum of electronic and zero-point Energies= -39.768173 Sum of electronic and thermal Energies= -39.765306 Sum of electronic and thermal Enthalpies= -39.764362 Sum of electronic and thermal Free Energies= -39.786323 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 19.278 6.386 46.221 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.068 Rotational 0.889 2.981 12.070 Vibrational 17.501 0.424 0.084 Q Log10(Q) Ln(Q) Total Bot 0.343653D-04 -4.463879 -10.278462 Total V=0 0.223198D+09 8.348691 19.223572 Vib (Bot) 0.154924D-12 -12.809881 -29.495842 Vib (V=0) 0.100621D+01 0.002689 0.006192 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.228882D+07 6.359611 14.643545 Rotational 0.969150D+02 1.986391 4.573835 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000068472 0.000096832 0.000167719 2 1 0.000052279 -0.000165045 -0.000009915 3 1 0.000052282 0.000073935 -0.000147890 4 1 -0.000173033 -0.000005722 -0.000009915 ------------------------------------------------------------------- Cartesian Forces: Max 0.000173033 RMS 0.000105043 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000172805 RMS 0.000113892 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.25896 R2 0.00138 0.25896 R3 0.00138 0.00138 0.25896 A1 0.01017 0.01017 -0.00282 0.04515 A2 0.02317 0.00166 0.02490 -0.02881 0.15399 A3 0.00166 0.02317 0.02490 -0.02881 -0.01591 D1 -0.01574 -0.01574 -0.00752 -0.03469 0.00089 A3 D1 A3 0.15399 D1 0.00089 0.03556 ITU= 0 Eigenvalues --- 0.05690 0.14482 0.16490 0.25991 0.26257 Eigenvalues --- 0.27644 Angle between quadratic step and forces= 19.34 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00037235 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.44D-08 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.13847 0.00017 0.00000 0.00069 0.00069 2.13915 R2 2.13847 0.00017 0.00000 0.00069 0.00069 2.13915 R3 2.13847 0.00017 0.00000 0.00069 0.00069 2.13915 A1 1.73996 0.00001 0.00000 -0.00012 -0.00012 1.73984 A2 1.73996 0.00002 0.00000 -0.00012 -0.00012 1.73984 A3 1.73996 0.00002 0.00000 -0.00012 -0.00012 1.73984 D1 -1.77465 -0.00002 0.00000 0.00018 0.00018 -1.77447 Item Value Threshold Converged? Maximum Force 0.000173 0.000450 YES RMS Force 0.000114 0.000300 YES Maximum Displacement 0.000523 0.001800 YES RMS Displacement 0.000372 0.001200 YES Predicted change in Energy=-1.736478D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1316 -DE/DX = 0.0002 ! ! R2 R(1,3) 1.1316 -DE/DX = 0.0002 ! ! R3 R(1,4) 1.1316 -DE/DX = 0.0002 ! ! A1 A(2,1,3) 99.6925 -DE/DX = 0.0 ! ! A2 A(2,1,4) 99.6925 -DE/DX = 0.0 ! ! A3 A(3,1,4) 99.6925 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -101.6799 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-114|Freq|RB3LYP|6-31G(d,p)|C1H3(1-)|CJC415| 04-Mar-2016|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ 6-31G(d,p) Freq||CH3 - carboanion||-1,1|C,0.1879138495,0.8142126916,0. 1067564456|H,0.4813389828,-0.2688960007,-0.0393914093|H,0.4813572294,1 .2291935133,-0.9043141968|H,-0.9310612685,0.7298477857,-0.0393913958|| Version=EM64W-G09RevD.01|State=1-A1|HF=-39.7960279|RMSD=0.000e+000|RMS F=1.050e-004|ZeroPoint=0.0278554|Thermal=0.0307219|Dipole=-0.2251695,- 0.3184295,-0.5515405|DipoleDeriv=-0.1573014,-0.0444321,-0.076959,-0.04 44296,-0.1887231,-0.1088333,-0.0769576,-0.1088373,-0.3143893,-0.084050 4,0.0778411,0.0377481,0.1815956,-0.6566786,-0.0365923,0.0976487,-0.206 0235,-0.0391296,-0.0840536,-0.0062335,0.0862944,-0.0062333,-0.0884606, 0.1220349,0.2061012,0.2914652,-0.607347,-0.6745925,-0.0271751,-0.04708 27,-0.1309311,-0.0661383,0.0233921,-0.2267908,0.0233949,-0.0391304|Pol ar=17.3861059,-0.9545976,16.7111019,-1.6533938,-2.3382555,14.0111708|P G=C03V [C3(C1),3SGV(H1)]|NImag=0||0.31802696,-0.02250797,0.30211306,-0 .03898500,-0.05513174,0.23845107,-0.04453905,0.03508814,0.01317110,0.0 5782131,0.05875139,-0.21882061,-0.00718225,-0.06107636,0.24023443,0.02 683260,-0.04582431,-0.02283772,-0.01366250,0.01321086,0.02991109,-0.04 454034,-0.00613848,0.03697534,0.00142140,0.00296176,-0.00963946,0.0578 2326,-0.00613854,-0.04888062,0.05228969,-0.00982960,-0.01914764,0.0309 4895,0.01870722,0.07105023,0.06429975,0.09093121,-0.19277615,-0.002254 78,-0.00325459,-0.00315848,-0.05972797,-0.08446591,0.19909334,-0.22894 768,-0.00644183,-0.01116155,-0.01470364,-0.00063674,-0.00353067,-0.014 70429,-0.00273908,-0.00231694,0.25835569,-0.03010502,-0.03441186,0.010 02412,0.03581784,-0.00226621,0.00166450,-0.01553044,-0.00302196,-0.003 21063,0.00981771,0.03970006,-0.05214745,0.01002466,-0.02283757,0.00274 613,-0.00277398,-0.00391488,0.03239213,0.00122735,-0.00315848,0.017009 27,-0.00847792,0.02991108||-0.00006847,-0.00009683,-0.00016772,-0.0000 5228,0.00016505,0.00000991,-0.00005228,-0.00007394,0.00014789,0.000173 03,0.00000572,0.00000991|||@ LET US PLACE AT THE END OF EVERY CHAPTER.....THE TWO LETTERS USED BY THE ROMAN JUDGES WHEN THEY DID NOT UNDERSTAND A PLEADING. N. L. -NON LIQUET- IT IS NOT CLEAR. -- VOLTAIRE Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 04 16:51:00 2016.