Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4320. 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 23-Mar-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\im915\1styearlab\I_Merritt_01096773_optf_pop_methanal. 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; -------- methanal -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.33829 0.98513 0. O -0.11097 0.98513 0. H -1.93043 1.92453 0. H -1.93043 0.04573 0.00004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2273 estimate D2E/DX2 ! ! R2 R(1,3) 1.1105 estimate D2E/DX2 ! ! R3 R(1,4) 1.1105 estimate D2E/DX2 ! ! A1 A(2,1,3) 122.2249 estimate D2E/DX2 ! ! A2 A(2,1,4) 122.2249 estimate D2E/DX2 ! ! A3 A(3,1,4) 115.5502 estimate D2E/DX2 ! ! D1 D(2,1,4,3) 179.9978 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 -1.338290 0.985130 0.000000 2 8 0 -0.110973 0.985130 0.000000 3 1 0 -1.930435 1.924534 0.000000 4 1 0 -1.930435 0.045726 0.000039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 O 1.227317 0.000000 3 H 1.110457 2.047663 0.000000 4 H 1.110457 2.047663 1.878808 0.000000 Stoichiometry CH2O Framework group C1[X(CH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.539640 0.000000 -0.000002 2 8 0 0.687677 0.000000 -0.000002 3 1 0 -1.131785 0.939404 -0.000002 4 1 0 -1.131785 -0.939404 0.000037 --------------------------------------------------------------------- Rotational constants (GHZ): 284.1170173 37.5107865 33.1359809 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 70 primitive gaussians, 40 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 30.8309745214 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 40 RedAO= T EigKep= 8.91D-03 NBF= 40 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 40 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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. Keep R1 ints in memory in canonical form, NReq=1223516. 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) = -114.502552504 A.U. after 11 cycles NFock= 11 Conv=0.70D-08 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17072 -10.29202 -1.04951 -0.63940 -0.49170 Alpha occ. eigenvalues -- -0.44626 -0.39252 -0.26895 Alpha virt. eigenvalues -- -0.04865 0.09995 0.17909 0.21477 0.50824 Alpha virt. eigenvalues -- 0.61419 0.61984 0.66965 0.79991 0.83229 Alpha virt. eigenvalues -- 0.87988 0.95740 1.05643 1.36806 1.37017 Alpha virt. eigenvalues -- 1.45820 1.67503 1.79259 1.81243 1.96868 Alpha virt. eigenvalues -- 2.00620 2.08555 2.23180 2.51652 2.59959 Alpha virt. eigenvalues -- 2.68909 2.79055 2.90219 3.24103 3.47090 Alpha virt. eigenvalues -- 3.70271 4.24434 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17072 -10.29202 -1.04951 -0.63940 -0.49170 1 1 C 1S 0.00003 0.99279 -0.11444 -0.16535 0.00000 2 2S 0.00058 0.04829 0.22416 0.35019 0.00000 3 2PX 0.00002 0.00078 0.18382 -0.21345 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.44191 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 6 3S -0.00238 -0.00768 0.08337 0.31291 0.00000 7 3PX -0.00184 0.00169 -0.01551 -0.08175 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.15314 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00073 -0.00849 0.02337 -0.01987 0.00000 11 4YY 0.00001 -0.00932 -0.02276 0.00565 0.00000 12 4ZZ 0.00000 -0.00981 -0.01885 -0.01253 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 -0.00469 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 O 1S 0.99284 -0.00018 -0.19687 0.08744 0.00000 17 2S 0.02595 0.00017 0.43617 -0.20156 0.00000 18 2PX -0.00115 0.00006 -0.16114 -0.10115 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.27585 20 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 21 3S 0.01180 -0.00136 0.38648 -0.24774 0.00000 22 3PX -0.00104 0.00159 -0.05156 -0.05867 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.14787 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00745 -0.00046 0.01162 0.01487 0.00000 26 4YY -0.00785 0.00010 -0.00945 0.00040 0.00000 27 4ZZ -0.00789 0.00024 -0.00416 -0.00222 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 -0.02148 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S 0.00005 -0.00047 0.02983 0.18244 0.20007 32 2S -0.00019 0.00207 -0.00423 0.07655 0.14830 33 3PX -0.00003 -0.00015 0.00510 0.00484 0.00687 34 3PY 0.00002 0.00015 -0.00460 -0.01245 -0.00501 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4 H 1S 0.00005 -0.00047 0.02983 0.18244 -0.20007 37 2S -0.00019 0.00207 -0.00423 0.07655 -0.14830 38 3PX -0.00003 -0.00015 0.00510 0.00484 -0.00687 39 3PY -0.00002 -0.00015 0.00460 0.01245 -0.00501 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O V V Eigenvalues -- -0.44626 -0.39252 -0.26895 -0.04865 0.09995 1 1 C 1S 0.02916 0.00000 0.00000 0.00000 -0.13320 2 2S -0.08568 0.00000 0.00000 -0.00001 0.22754 3 2PX -0.36409 0.00001 0.00000 0.00001 -0.24109 4 2PY 0.00000 0.00001 -0.14566 0.00001 0.00000 5 2PZ 0.00001 0.35805 0.00000 0.49727 0.00001 6 3S -0.03089 0.00000 0.00000 -0.00003 1.83972 7 3PX -0.08318 0.00000 0.00000 0.00001 -0.60370 8 3PY 0.00000 0.00000 0.03939 0.00001 0.00000 9 3PZ 0.00000 0.21104 0.00000 0.56362 0.00003 10 4XX -0.00822 0.00000 0.00000 0.00000 -0.01521 11 4YY 0.01844 0.00000 0.00000 0.00000 -0.02138 12 4ZZ 0.00628 0.00000 0.00000 0.00000 0.00047 13 4XY 0.00000 0.00000 0.05035 0.00000 0.00000 14 4XZ 0.00000 0.02765 0.00000 -0.02979 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 O 1S -0.08562 0.00000 0.00000 0.00000 0.00653 17 2S 0.16943 0.00000 0.00000 0.00000 -0.02052 18 2PX 0.51998 -0.00001 0.00000 0.00000 0.08543 19 2PY 0.00000 0.00001 0.59059 -0.00001 0.00000 20 2PZ 0.00001 0.50844 -0.00001 -0.44142 -0.00001 21 3S 0.40155 0.00000 0.00000 0.00000 -0.00507 22 3PX 0.26049 0.00000 0.00000 0.00000 0.08802 23 3PY 0.00000 0.00001 0.42093 -0.00001 0.00000 24 3PZ 0.00000 0.31714 -0.00001 -0.45374 -0.00001 25 4XX -0.03657 0.00000 0.00000 0.00000 0.00378 26 4YY -0.00386 0.00000 0.00000 0.00000 -0.00746 27 4ZZ -0.00164 0.00000 0.00000 0.00000 0.00451 28 4XY 0.00000 0.00000 -0.01879 0.00000 0.00000 29 4XZ 0.00000 -0.03275 0.00000 0.00105 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S 0.08197 0.00000 -0.17786 0.00000 -0.09382 32 2S 0.08379 0.00000 -0.27990 0.00001 -1.33986 33 3PX -0.00301 0.00000 -0.00137 0.00000 0.00102 34 3PY -0.00381 0.00000 0.00233 0.00000 -0.00948 35 3PZ 0.00000 0.00647 0.00000 0.01825 0.00000 36 4 H 1S 0.08197 0.00000 0.17786 0.00000 -0.09382 37 2S 0.08379 0.00000 0.27990 0.00001 -1.33986 38 3PX -0.00301 0.00000 0.00137 0.00000 0.00102 39 3PY 0.00381 0.00000 0.00233 0.00000 0.00948 40 3PZ 0.00000 0.00647 0.00000 0.01825 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.17909 0.21477 0.50824 0.61419 0.61984 1 1 C 1S 0.00000 0.05238 0.00000 -0.08313 0.00000 2 2S 0.00000 -0.01212 0.00001 -0.28600 0.00000 3 2PX 0.00000 -0.14132 -0.00001 0.73517 0.00000 4 2PY -0.53524 0.00000 -0.00002 0.00000 -0.72553 5 2PZ 0.00001 0.00000 -1.02888 0.00000 0.00002 6 3S 0.00000 -1.50651 0.00000 1.26677 0.00000 7 3PX 0.00000 -1.92856 0.00000 -1.13037 0.00000 8 3PY -1.31331 0.00000 0.00002 0.00000 2.25515 9 3PZ 0.00003 0.00000 1.17109 0.00002 -0.00005 10 4XX 0.00000 0.01632 0.00000 -0.13992 0.00000 11 4YY 0.00000 -0.02176 0.00000 -0.12984 0.00000 12 4ZZ 0.00000 -0.01105 0.00000 0.09655 0.00000 13 4XY -0.00178 0.00000 0.00000 0.00000 0.03348 14 4XZ 0.00000 0.00000 -0.02029 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 16 2 O 1S 0.00000 -0.11097 0.00000 0.03178 0.00000 17 2S 0.00000 0.09607 0.00000 -0.30015 0.00000 18 2PX 0.00000 -0.21116 0.00000 0.24188 0.00000 19 2PY 0.17590 0.00000 0.00000 0.00000 -0.36410 20 2PZ 0.00000 0.00000 -0.04215 -0.00001 0.00001 21 3S 0.00000 2.08682 0.00000 0.45388 0.00000 22 3PX 0.00000 -0.89202 0.00000 0.19237 0.00000 23 3PY 0.36167 0.00000 0.00000 0.00000 -0.19825 24 3PZ -0.00001 0.00000 -0.12711 0.00000 0.00000 25 4XX 0.00000 -0.00318 0.00000 0.03834 0.00000 26 4YY 0.00000 -0.07385 0.00000 -0.10206 0.00000 27 4ZZ 0.00000 -0.07074 0.00000 -0.06845 0.00000 28 4XY 0.00972 0.00000 0.00000 0.00000 0.02165 29 4XZ 0.00000 0.00000 0.07055 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S 0.01992 0.01003 0.00000 -0.50030 -0.31826 32 2S 1.54279 -0.21256 -0.00001 -0.23660 -0.93747 33 3PX -0.01058 -0.01545 0.00000 -0.01100 0.00668 34 3PY 0.00438 -0.01112 0.00000 -0.00501 0.05551 35 3PZ 0.00000 0.00000 -0.00372 0.00000 0.00000 36 4 H 1S -0.01992 0.01003 0.00000 -0.50030 0.31826 37 2S -1.54279 -0.21256 -0.00001 -0.23660 0.93747 38 3PX 0.01058 -0.01545 0.00000 -0.01100 -0.00668 39 3PY 0.00438 0.01112 0.00000 0.00501 0.05551 40 3PZ 0.00000 0.00000 -0.00372 0.00000 0.00000 16 17 18 19 20 V V V V V Eigenvalues -- 0.66965 0.79991 0.83229 0.87988 0.95740 1 1 C 1S 0.01384 0.00000 0.05790 -0.00577 0.00000 2 2S -0.90783 0.00000 -0.58272 -1.41231 0.00001 3 2PX -0.66843 0.00000 0.45995 0.20645 0.00000 4 2PY 0.00000 0.67359 0.00000 0.00000 0.00000 5 2PZ 0.00000 -0.00001 -0.00001 -0.00001 0.06234 6 3S 1.17574 0.00000 2.02518 2.70319 -0.00003 7 3PX 0.36050 0.00000 -0.42244 -0.53170 0.00001 8 3PY 0.00000 -1.25226 0.00000 0.00000 -0.00001 9 3PZ 0.00001 0.00003 0.00002 0.00002 -0.44772 10 4XX 0.08846 0.00000 0.19181 -0.18875 0.00000 11 4YY -0.22300 0.00000 0.03323 0.06726 0.00000 12 4ZZ -0.01381 0.00000 -0.12961 -0.06004 0.00000 13 4XY 0.00000 0.22580 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 -0.01372 15 4YZ 0.00001 -0.00001 0.00000 0.00000 0.00000 16 2 O 1S -0.03074 0.00000 0.00714 0.00289 0.00000 17 2S -0.03014 0.00000 -0.40544 0.42216 0.00000 18 2PX -0.37854 0.00000 -0.58834 0.34778 0.00000 19 2PY 0.00000 -0.18923 0.00000 0.00000 -0.00002 20 2PZ 0.00000 0.00000 0.00000 0.00000 -0.94945 21 3S -0.05481 0.00000 0.28652 -0.89207 0.00000 22 3PX -0.07961 0.00000 1.08922 -0.53768 0.00000 23 3PY 0.00000 0.19203 0.00000 0.00000 0.00003 24 3PZ 0.00000 0.00000 0.00000 0.00000 1.23115 25 4XX -0.20737 0.00000 -0.22571 0.13916 0.00000 26 4YY 0.00273 0.00000 -0.13928 0.15222 0.00000 27 4ZZ 0.03282 0.00000 -0.12481 0.18746 0.00000 28 4XY 0.00000 -0.10461 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.02722 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S -0.40588 -0.71954 0.37637 0.35602 0.00000 32 2S 0.07579 1.44395 -0.93301 -1.15939 0.00001 33 3PX -0.02697 0.06774 -0.04849 -0.00675 0.00000 34 3PY -0.04329 -0.03919 0.04561 0.06695 0.00000 35 3PZ 0.00000 0.00000 0.00000 0.00000 -0.03271 36 4 H 1S -0.40588 0.71954 0.37637 0.35602 0.00000 37 2S 0.07579 -1.44395 -0.93301 -1.15939 0.00001 38 3PX -0.02697 -0.06774 -0.04849 -0.00675 0.00000 39 3PY 0.04329 -0.03919 -0.04561 -0.06695 0.00000 40 3PZ 0.00000 0.00000 0.00000 0.00000 -0.03271 21 22 23 24 25 V V V V V Eigenvalues -- 1.05643 1.36806 1.37017 1.45820 1.67503 1 1 C 1S 0.00000 -0.02522 0.00000 0.00000 -0.02271 2 2S 0.00000 0.00054 0.00000 -0.00001 -0.24349 3 2PX 0.00000 -0.15092 0.00000 0.00000 0.03077 4 2PY -0.24314 0.00000 -0.00001 0.00000 0.00000 5 2PZ 0.00001 0.00000 0.00000 -0.17332 0.00000 6 3S 0.00000 -2.64283 0.00000 0.00002 0.89443 7 3PX 0.00000 -1.63136 0.00000 -0.00002 -0.23300 8 3PY 1.54909 0.00000 0.00004 0.00000 0.00000 9 3PZ -0.00003 0.00000 0.00000 0.22889 0.00001 10 4XX 0.00000 -0.18588 0.00000 0.00000 -0.02269 11 4YY 0.00000 0.20642 0.00003 0.00002 0.40796 12 4ZZ 0.00000 -0.04334 -0.00003 -0.00002 -0.48176 13 4XY 0.16293 0.00000 0.00002 0.00001 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.63991 -0.00001 15 4YZ -0.00001 -0.00001 0.71510 0.00000 -0.00002 16 2 O 1S 0.00000 -0.09346 0.00000 0.00000 -0.00038 17 2S 0.00000 -1.68552 0.00000 0.00000 0.16175 18 2PX 0.00000 0.34388 0.00000 0.00000 -0.06477 19 2PY 0.84144 0.00000 0.00000 0.00000 0.00000 20 2PZ -0.00002 0.00000 0.00000 -0.08281 0.00001 21 3S 0.00000 4.99068 0.00000 0.00001 -0.32479 22 3PX 0.00000 -1.80066 0.00000 0.00000 0.17069 23 3PY -1.48283 0.00000 -0.00002 0.00000 0.00000 24 3PZ 0.00003 0.00000 0.00000 -0.20727 -0.00001 25 4XX 0.00000 -0.58725 0.00000 0.00000 0.05966 26 4YY 0.00000 -0.31597 0.00001 0.00001 0.65900 27 4ZZ 0.00000 -0.38970 -0.00001 -0.00001 -0.65679 28 4XY -0.11685 0.00000 -0.00002 -0.00001 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.50134 0.00002 30 4YZ 0.00000 0.00000 0.26663 0.00000 -0.00003 31 3 H 1S -0.16629 0.11054 0.00000 0.00000 -0.29299 32 2S -0.62581 -0.03404 -0.00002 -0.00001 -0.17258 33 3PX 0.01574 -0.02192 0.00001 0.00000 0.12099 34 3PY 0.02647 -0.03192 0.00001 0.00000 -0.01321 35 3PZ -0.00001 0.00000 0.29674 -0.17083 0.00000 36 4 H 1S 0.16629 0.11054 0.00000 0.00000 -0.29299 37 2S 0.62581 -0.03404 0.00002 -0.00001 -0.17258 38 3PX -0.01574 -0.02192 -0.00001 0.00000 0.12099 39 3PY 0.02647 0.03192 0.00000 -0.00001 0.01321 40 3PZ 0.00000 0.00000 -0.29674 -0.17083 0.00000 26 27 28 29 30 V V V V V Eigenvalues -- 1.79259 1.81243 1.96868 2.00620 2.08555 1 1 C 1S 0.00000 0.00000 -0.01490 0.00000 0.06349 2 2S 0.00000 0.00000 0.10208 0.00000 0.12707 3 2PX 0.00000 0.00000 0.08504 0.00000 -0.16787 4 2PY 0.06998 -0.00002 0.00000 -0.18705 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 6 3S 0.00000 0.00000 0.20416 0.00000 -0.81975 7 3PX 0.00000 0.00000 0.85072 0.00000 -0.49707 8 3PY 0.76917 -0.00018 0.00000 0.55505 0.00000 9 3PZ -0.00002 0.00000 -0.00001 -0.00001 -0.00003 10 4XX 0.00000 0.00000 0.50253 0.00000 -0.57583 11 4YY 0.00000 0.00000 -0.55277 0.00000 -0.02143 12 4ZZ 0.00000 0.00000 0.11686 0.00000 0.94346 13 4XY -0.45931 0.00010 0.00000 -0.25454 0.00000 14 4XZ 0.00001 0.00000 0.00000 0.00001 0.00001 15 4YZ 0.00000 -0.11255 0.00002 0.00001 0.00002 16 2 O 1S 0.00000 0.00000 0.02419 0.00000 -0.01011 17 2S 0.00000 0.00000 -0.06689 0.00000 0.08920 18 2PX 0.00000 0.00000 0.35417 0.00000 -0.39430 19 2PY 0.26176 -0.00006 0.00000 0.00801 0.00000 20 2PZ -0.00001 0.00000 -0.00001 0.00000 -0.00001 21 3S 0.00000 0.00000 -0.77334 0.00000 0.63612 22 3PX 0.00000 0.00000 0.06364 0.00000 -0.04307 23 3PY -0.43755 0.00011 0.00000 -0.05676 0.00000 24 3PZ 0.00001 0.00000 0.00001 0.00000 0.00002 25 4XX 0.00000 0.00000 0.03618 0.00000 -0.09570 26 4YY 0.00000 0.00003 0.39361 0.00000 0.49038 27 4ZZ 0.00000 -0.00003 -0.45795 0.00000 -0.22937 28 4XY 0.62988 -0.00015 0.00000 -0.42257 0.00000 29 4XZ -0.00001 0.00000 -0.00002 0.00001 -0.00003 30 4YZ 0.00022 0.93122 -0.00002 0.00000 -0.00002 31 3 H 1S -0.50844 0.00012 0.26901 -0.17650 0.15245 32 2S -0.05156 0.00001 0.04314 -0.18812 -0.05562 33 3PX 0.08612 -0.00003 -0.39862 -0.47099 0.06676 34 3PY -0.17455 0.00004 -0.07301 -0.41501 0.23135 35 3PZ -0.00005 -0.24558 0.00001 0.00002 0.00004 36 4 H 1S 0.50844 -0.00012 0.26901 0.17650 0.15245 37 2S 0.05156 -0.00001 0.04314 0.18812 -0.05562 38 3PX -0.08612 0.00003 -0.39862 0.47099 0.06676 39 3PY -0.17455 0.00005 0.07301 -0.41501 -0.23135 40 3PZ 0.00005 0.24558 0.00001 0.00000 0.00005 31 32 33 34 35 V V V V V Eigenvalues -- 2.23180 2.51652 2.59959 2.68909 2.79055 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 -0.08250 2 2S 0.00000 0.00000 0.00000 0.00000 -0.34449 3 2PX 0.00001 0.00000 -0.00002 0.00000 -0.76417 4 2PY 0.00000 -0.00003 0.00000 0.49722 0.00000 5 2PZ -0.22167 0.00000 0.16993 -0.00001 0.00000 6 3S 0.00001 0.00000 0.00000 0.00000 -0.30211 7 3PX 0.00001 0.00000 -0.00003 0.00000 -0.89870 8 3PY -0.00001 -0.00005 0.00000 1.02296 0.00000 9 3PZ -0.41146 0.00000 0.09703 -0.00002 0.00000 10 4XX 0.00003 0.00000 0.00004 0.00000 0.24117 11 4YY 0.00001 0.00003 -0.00002 0.00000 -0.24457 12 4ZZ -0.00007 -0.00003 -0.00003 0.00000 -0.20498 13 4XY 0.00000 -0.00002 0.00002 0.44086 0.00000 14 4XZ -0.12423 0.00000 0.99271 -0.00001 -0.00006 15 4YZ 0.00000 0.78321 0.00000 0.00006 0.00000 16 2 O 1S 0.00000 0.00000 0.00000 0.00000 -0.00463 17 2S -0.00002 0.00000 -0.00004 0.00000 -0.77766 18 2PX 0.00002 0.00000 0.00002 0.00000 0.15840 19 2PY 0.00000 0.00000 0.00000 0.04157 0.00000 20 2PZ -0.09850 0.00000 -0.02997 0.00000 0.00000 21 3S 0.00001 0.00000 0.00006 0.00000 1.89955 22 3PX -0.00001 0.00000 -0.00003 0.00000 -1.04522 23 3PY 0.00001 0.00003 -0.00001 -0.53867 0.00000 24 3PZ 0.35351 0.00000 -0.34650 0.00001 0.00002 25 4XX 0.00000 0.00000 0.00001 0.00000 0.65730 26 4YY -0.00004 -0.00001 -0.00001 0.00000 -0.28419 27 4ZZ 0.00001 0.00001 -0.00001 0.00000 -0.32244 28 4XY -0.00001 -0.00004 0.00002 0.77269 0.00000 29 4XZ -0.57693 0.00000 0.87208 -0.00002 -0.00004 30 4YZ 0.00000 -0.27734 0.00000 -0.00001 0.00000 31 3 H 1S -0.00001 0.00000 0.00000 -0.06846 -0.05225 32 2S 0.00001 0.00004 -0.00002 -0.70924 -0.35951 33 3PX 0.00001 0.00002 0.00001 -0.58159 0.28200 34 3PY -0.00001 -0.00002 0.00003 0.19035 0.59337 35 3PZ 0.65295 -0.64282 0.34505 -0.00003 -0.00002 36 4 H 1S -0.00001 0.00000 0.00000 0.06846 -0.05225 37 2S 0.00001 -0.00004 -0.00002 0.70924 -0.35951 38 3PX 0.00001 -0.00002 0.00001 0.58159 0.28200 39 3PY 0.00004 0.00001 -0.00002 0.19035 -0.59337 40 3PZ 0.65295 0.64282 0.34505 0.00002 0.00000 36 37 38 39 40 V V V V V Eigenvalues -- 2.90219 3.24103 3.47090 3.70271 4.24434 1 1 C 1S -0.01382 -0.13581 0.00000 0.02107 -0.45411 2 2S -1.10017 1.07485 0.00000 -0.31229 2.77707 3 2PX -1.12623 -0.24145 0.00000 0.07840 -0.13178 4 2PY 0.00000 0.00000 -0.71244 0.00000 0.00000 5 2PZ 0.00000 0.00001 0.00001 0.00000 -0.00001 6 3S -1.18510 1.48424 0.00000 -1.94528 0.50504 7 3PX -0.41596 0.04281 0.00000 -1.15144 -0.45388 8 3PY 0.00000 0.00000 -0.25580 0.00000 0.00000 9 3PZ 0.00000 0.00001 0.00001 0.00000 0.00001 10 4XX -0.99043 -0.45868 0.00000 0.34906 -2.18791 11 4YY 0.58768 0.58735 0.00000 -0.03271 -2.18004 12 4ZZ 0.39653 -0.85787 0.00000 0.23442 -1.52153 13 4XY 0.00000 0.00000 1.36893 0.00000 0.00000 14 4XZ 0.00002 -0.00002 -0.00003 0.00000 0.00001 15 4YZ 0.00000 -0.00003 -0.00003 0.00001 0.00002 16 2 O 1S -0.05674 -0.02278 0.00000 -0.51361 -0.05454 17 2S -0.33565 0.47217 0.00000 -0.17505 -0.10455 18 2PX -0.38087 -0.14090 0.00000 0.30363 -0.21058 19 2PY 0.00000 0.00000 -0.08571 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 2.10495 -0.79660 0.00000 5.39817 1.10813 22 3PX -1.35797 0.50067 0.00000 -1.12054 -0.68116 23 3PY 0.00000 0.00000 -0.15409 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 1.29446 -0.28291 0.00000 -1.55488 0.29380 26 4YY -0.65657 -0.10609 0.00000 -1.74619 -0.19365 27 4ZZ -0.60377 0.13410 0.00000 -1.78517 -0.31051 28 4XY 0.00000 0.00000 0.48984 0.00000 0.00000 29 4XZ 0.00001 0.00000 -0.00001 0.00000 0.00000 30 4YZ 0.00000 0.00001 0.00001 0.00000 0.00000 31 3 H 1S 0.00570 -0.45299 0.61169 0.11367 0.39676 32 2S 0.09895 -0.43907 0.26178 -0.01295 -0.25012 33 3PX -0.24932 -0.62764 0.34703 0.15972 0.26647 34 3PY -0.19673 0.59272 -0.83274 0.04222 -0.34530 35 3PZ 0.00001 0.00001 0.00000 0.00000 0.00000 36 4 H 1S 0.00570 -0.45299 -0.61169 0.11367 0.39676 37 2S 0.09895 -0.43907 -0.26178 -0.01295 -0.25012 38 3PX -0.24932 -0.62764 -0.34703 0.15972 0.26647 39 3PY 0.19673 -0.59272 -0.83274 -0.04222 0.34530 40 3PZ 0.00000 0.00003 0.00003 0.00000 -0.00002 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05385 2 2S -0.07622 0.36511 3 2PX 0.00884 -0.00462 0.42382 4 2PY 0.00000 0.00000 0.00000 0.43301 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.25640 6 3S -0.13962 0.26109 -0.08045 0.00000 0.00000 7 3PX 0.02908 -0.04980 0.08977 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.12387 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.15113 10 4XX -0.01612 -0.00285 0.02304 0.00000 0.00000 11 4YY -0.01408 -0.01031 -0.02422 0.00000 0.00000 12 4ZZ -0.01066 -0.01925 -0.00617 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 -0.01882 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.01980 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.01086 -0.01120 -0.04733 0.00000 0.00000 17 2S -0.02296 0.02538 0.12303 0.00000 0.00000 18 2PX 0.10077 -0.23219 -0.39470 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.07175 0.00001 20 2PZ 0.00000 0.00000 0.00000 0.00001 0.36409 21 3S 0.01420 -0.06917 -0.04456 0.00000 0.00000 22 3PX 0.04956 -0.10869 -0.18359 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00807 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.22710 25 4XX -0.01063 0.02184 0.02455 0.00000 0.00000 26 4YY 0.00201 -0.00330 -0.00084 0.00000 0.00000 27 4ZZ 0.00207 -0.00313 0.00061 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 -0.01351 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 -0.02345 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S -0.06331 0.12706 -0.12661 0.22864 0.00000 32 2S -0.01535 0.03756 -0.09524 0.21261 0.00000 33 3PX -0.00325 0.00618 0.00200 0.00647 0.00000 34 3PY 0.00525 -0.01011 0.00639 -0.00510 0.00000 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00463 36 4 H 1S -0.06331 0.12706 -0.12661 -0.22864 0.00001 37 2S -0.01535 0.03756 -0.09524 -0.21261 0.00001 38 3PX -0.00325 0.00618 0.00200 -0.00647 0.00000 39 3PY -0.00525 0.01011 -0.00639 -0.00510 0.00000 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00463 6 7 8 9 10 6 3S 0.21177 7 3PX -0.04863 0.02770 8 3PY 0.00000 0.00000 0.05001 9 3PZ 0.00000 0.00000 0.00000 0.08908 10 4XX -0.00789 0.00386 0.00000 0.00000 0.00216 11 4YY -0.00126 -0.00332 0.00000 0.00000 -0.00143 12 4ZZ -0.01122 0.00156 0.00000 0.00000 -0.00032 13 4XY 0.00000 0.00000 0.00253 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.01167 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.02246 0.00241 0.00000 0.00000 -0.01271 17 2S -0.06401 -0.00886 0.00000 0.00000 0.02557 18 2PX -0.12229 -0.06496 0.00000 0.00000 -0.01206 19 2PY 0.00000 0.00000 0.13102 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.21460 0.00000 21 3S -0.11544 -0.03834 0.00000 0.00000 0.02131 22 3PX -0.06143 -0.03213 0.00000 0.00000 -0.00439 23 3PY 0.00000 0.00000 0.07845 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.13386 0.00000 25 4XX 0.01355 0.00332 0.00000 0.00000 0.00057 26 4YY -0.00105 0.00090 0.00000 0.00000 -0.00038 27 4ZZ -0.00195 0.00079 0.00000 0.00000 -0.00007 28 4XY 0.00000 0.00000 -0.00806 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.01382 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S 0.11410 -0.04439 0.04727 0.00000 -0.00719 32 2S 0.04199 -0.02632 0.02337 0.00000 -0.00465 33 3PX 0.00407 -0.00045 0.00200 0.00000 0.00010 34 3PY -0.00832 0.00281 -0.00135 0.00000 0.00034 35 3PZ 0.00000 0.00000 0.00000 0.00273 0.00000 36 4 H 1S 0.11410 -0.04439 -0.04727 0.00000 -0.00719 37 2S 0.04199 -0.02632 -0.02337 0.00000 -0.00465 38 3PX 0.00407 -0.00045 -0.00200 0.00000 0.00010 39 3PY 0.00832 -0.00281 -0.00135 0.00000 -0.00034 40 3PZ 0.00000 0.00000 0.00000 0.00273 0.00000 11 12 13 14 15 11 4YY 0.00195 12 4ZZ 0.00113 0.00130 13 4XY 0.00000 0.00000 0.00511 14 4XZ 0.00000 0.00000 0.00000 0.00153 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.00681 0.00415 0.00000 0.00000 0.00000 17 2S -0.01589 -0.00927 0.00000 0.00000 0.00000 18 2PX 0.02537 0.01514 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.05689 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.02812 0.00000 21 3S -0.00556 -0.00329 0.00000 0.00000 0.00000 22 3PX 0.01126 0.00666 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.04100 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.01754 0.00000 25 4XX -0.00170 -0.00126 0.00000 0.00000 0.00000 26 4YY 0.00029 0.00030 0.00000 0.00000 0.00000 27 4ZZ 0.00010 0.00019 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 -0.00169 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.00181 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S 0.00374 -0.00466 -0.01979 0.00000 0.00000 32 2S 0.00411 -0.00075 -0.02958 0.00000 0.00000 33 3PX -0.00029 -0.00035 -0.00020 0.00000 0.00000 34 3PY -0.00007 0.00043 0.00028 0.00000 0.00000 35 3PZ 0.00000 0.00000 0.00000 0.00036 0.00000 36 4 H 1S 0.00374 -0.00466 0.01979 0.00000 0.00000 37 2S 0.00411 -0.00075 0.02958 0.00000 0.00000 38 3PX -0.00029 -0.00035 0.00020 0.00000 0.00000 39 3PY 0.00007 -0.00043 0.00028 0.00000 0.00000 40 3PZ 0.00000 0.00000 0.00000 0.00036 0.00000 16 17 18 19 20 16 2 O 1S 2.07895 17 2S -0.18448 0.52051 18 2PX -0.04557 0.07635 0.61317 19 2PY 0.00000 0.00000 0.00000 0.84978 20 2PZ 0.00000 0.00000 0.00000 -0.00001 0.51701 21 3S -0.24083 0.57370 0.34314 0.00000 0.00000 22 3PX -0.03663 0.06689 0.29939 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.57877 -0.00001 24 3PZ 0.00000 0.00000 0.00000 -0.00001 0.32249 25 4XX -0.01050 -0.00864 -0.04477 0.00000 0.00000 26 4YY -0.01114 -0.01012 -0.00103 0.00000 0.00000 27 4ZZ -0.01414 -0.00370 0.00010 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 -0.03405 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 -0.03330 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S 0.00622 -0.01975 0.03872 -0.09970 0.00000 32 2S 0.00033 -0.00616 0.07302 -0.24880 0.00001 33 3PX -0.00071 0.00148 -0.00576 0.00217 0.00000 34 3PY 0.00032 -0.00029 0.00004 -0.00001 0.00000 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00658 36 4 H 1S 0.00622 -0.01975 0.03872 0.09970 0.00000 37 2S 0.00033 -0.00616 0.07302 0.24880 -0.00001 38 3PX -0.00071 0.00148 -0.00576 -0.00217 0.00000 39 3PY -0.00032 0.00029 -0.00004 -0.00001 0.00000 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00658 21 22 23 24 25 21 3S 0.74425 22 3PX 0.19839 0.14792 23 3PY 0.00000 0.00000 0.39810 24 3PZ 0.00000 0.00000 0.00000 0.20115 25 4XX -0.02794 -0.02198 0.00000 0.00000 0.00350 26 4YY -0.01079 -0.00107 0.00000 0.00000 0.00019 27 4ZZ -0.00362 -0.00015 0.00000 0.00000 0.00007 28 4XY 0.00000 0.00000 -0.02217 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.02077 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S -0.00151 0.01822 -0.09056 0.00000 0.00012 32 2S 0.02609 0.03512 -0.19178 0.00000 -0.00395 33 3PX -0.00087 -0.00266 0.00088 0.00000 0.00048 34 3PY -0.00045 -0.00005 0.00048 0.00000 -0.00020 35 3PZ 0.00000 0.00000 0.00000 0.00410 0.00000 36 4 H 1S -0.00151 0.01822 0.09056 0.00000 0.00012 37 2S 0.02609 0.03512 0.19178 0.00000 -0.00395 38 3PX -0.00087 -0.00266 -0.00088 0.00000 0.00048 39 3PY 0.00045 0.00005 0.00048 0.00000 0.00020 40 3PZ 0.00000 0.00000 0.00000 0.00410 0.00000 26 27 28 29 30 26 4YY 0.00033 27 4ZZ 0.00021 0.00017 28 4XY 0.00000 0.00000 0.00163 29 4XZ 0.00000 0.00000 0.00000 0.00215 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S -0.00105 -0.00133 -0.00191 0.00000 0.00000 32 2S -0.00050 -0.00058 0.00415 0.00000 0.00000 33 3PX -0.00007 -0.00005 -0.00024 0.00000 0.00000 34 3PY 0.00011 0.00011 0.00013 0.00000 0.00000 35 3PZ 0.00000 0.00000 0.00000 -0.00042 0.00000 36 4 H 1S -0.00105 -0.00133 0.00191 0.00000 0.00000 37 2S -0.00050 -0.00058 -0.00415 0.00000 0.00000 38 3PX -0.00007 -0.00005 0.00024 0.00000 0.00000 39 3PY -0.00011 -0.00011 0.00013 0.00000 0.00000 40 3PZ 0.00000 0.00000 0.00000 -0.00042 0.00000 31 32 33 34 35 31 3 H 1S 0.22511 32 2S 0.20032 0.22648 33 3PX 0.00481 0.00300 0.00022 34 3PY -0.00827 -0.00529 -0.00022 0.00044 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00008 36 4 H 1S -0.06153 -0.11749 -0.00166 -0.00261 0.00000 37 2S -0.11749 -0.17487 -0.00261 0.00028 0.00000 38 3PX -0.00166 -0.00261 0.00002 -0.00007 0.00000 39 3PY 0.00261 -0.00028 0.00007 -0.00032 0.00000 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00008 36 37 38 39 40 36 4 H 1S 0.22511 37 2S 0.20032 0.22648 38 3PX 0.00481 0.00300 0.00022 39 3PY 0.00827 0.00529 0.00022 0.00044 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00008 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05385 2 2S -0.01670 0.36511 3 2PX 0.00000 0.00000 0.42382 4 2PY 0.00000 0.00000 0.00000 0.43301 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.25640 6 3S -0.02573 0.21207 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.05115 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.07058 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.08611 10 4XX -0.00128 -0.00202 0.00000 0.00000 0.00000 11 4YY -0.00111 -0.00732 0.00000 0.00000 0.00000 12 4ZZ -0.00084 -0.01367 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 O 1S 0.00000 -0.00022 -0.00197 0.00000 0.00000 17 2S -0.00017 0.00418 0.03243 0.00000 0.00000 18 2PX -0.00179 0.04574 0.10704 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00613 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.03109 21 3S 0.00092 -0.02525 -0.01480 0.00000 0.00000 22 3PX -0.00727 0.06212 0.05134 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00222 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.06259 25 4XX -0.00098 0.00887 0.01115 0.00000 0.00000 26 4YY 0.00000 -0.00043 -0.00016 0.00000 0.00000 27 4ZZ 0.00000 -0.00041 0.00011 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00333 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00578 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S -0.00189 0.03316 0.02406 0.06894 0.00000 32 2S -0.00138 0.01754 0.01347 0.04771 0.00000 33 3PX -0.00007 0.00093 0.00000 0.00146 0.00000 34 3PY -0.00018 0.00242 0.00144 0.00109 0.00000 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00066 36 4 H 1S -0.00189 0.03316 0.02406 0.06894 0.00000 37 2S -0.00138 0.01754 0.01347 0.04771 0.00000 38 3PX -0.00007 0.00093 0.00000 0.00146 0.00000 39 3PY -0.00018 0.00242 0.00144 0.00109 0.00000 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00066 6 7 8 9 10 6 3S 0.21177 7 3PX 0.00000 0.02770 8 3PY 0.00000 0.00000 0.05001 9 3PZ 0.00000 0.00000 0.00000 0.08908 10 4XX -0.00497 0.00000 0.00000 0.00000 0.00216 11 4YY -0.00079 0.00000 0.00000 0.00000 -0.00048 12 4ZZ -0.00707 0.00000 0.00000 0.00000 -0.00011 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 O 1S 0.00110 0.00022 0.00000 0.00000 -0.00072 17 2S -0.01812 -0.00406 0.00000 0.00000 0.00869 18 2PX 0.01782 0.00572 0.00000 0.00000 0.00442 19 2PY 0.00000 0.00000 0.02004 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.03282 0.00000 21 3S -0.06338 -0.02468 0.00000 0.00000 0.00872 22 3PX 0.03126 0.00201 0.00000 0.00000 0.00197 23 3PY 0.00000 0.00000 0.04191 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.07151 0.00000 25 4XX 0.00531 0.00139 0.00000 0.00000 0.00029 26 4YY -0.00031 0.00042 0.00000 0.00000 -0.00008 27 4ZZ -0.00058 0.00037 0.00000 0.00000 -0.00001 28 4XY 0.00000 0.00000 0.00138 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00237 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S 0.04209 0.01215 0.02052 0.00000 -0.00147 32 2S 0.02920 0.00822 0.01158 0.00000 -0.00171 33 3PX 0.00037 -0.00006 0.00023 0.00000 0.00000 34 3PY 0.00121 0.00033 -0.00002 0.00000 -0.00009 35 3PZ 0.00000 0.00000 0.00000 0.00054 0.00000 36 4 H 1S 0.04209 0.01215 0.02052 0.00000 -0.00147 37 2S 0.02920 0.00822 0.01158 0.00000 -0.00171 38 3PX 0.00037 -0.00006 0.00023 0.00000 0.00000 39 3PY 0.00121 0.00033 -0.00002 0.00000 -0.00009 40 3PZ 0.00000 0.00000 0.00000 0.00054 0.00000 11 12 13 14 15 11 4YY 0.00195 12 4ZZ 0.00038 0.00130 13 4XY 0.00000 0.00000 0.00511 14 4XZ 0.00000 0.00000 0.00000 0.00153 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 2S -0.00081 -0.00047 0.00000 0.00000 0.00000 18 2PX -0.00179 -0.00107 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00955 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00472 0.00000 21 3S -0.00131 -0.00078 0.00000 0.00000 0.00000 22 3PX -0.00479 -0.00283 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.01019 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00436 0.00000 25 4XX -0.00035 -0.00026 0.00000 0.00000 0.00000 26 4YY 0.00003 0.00001 0.00000 0.00000 0.00000 27 4ZZ 0.00000 0.00002 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00065 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00070 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S 0.00129 -0.00052 0.00509 0.00000 0.00000 32 2S 0.00165 -0.00026 0.00189 0.00000 0.00000 33 3PX -0.00009 -0.00002 0.00001 0.00000 0.00000 34 3PY 0.00002 -0.00004 0.00008 0.00000 0.00000 35 3PZ 0.00000 0.00000 0.00000 -0.00005 0.00000 36 4 H 1S 0.00129 -0.00052 0.00509 0.00000 0.00000 37 2S 0.00165 -0.00026 0.00189 0.00000 0.00000 38 3PX -0.00009 -0.00002 0.00001 0.00000 0.00000 39 3PY 0.00002 -0.00004 0.00008 0.00000 0.00000 40 3PZ 0.00000 0.00000 0.00000 -0.00005 0.00000 16 17 18 19 20 16 2 O 1S 2.07895 17 2S -0.04311 0.52051 18 2PX 0.00000 0.00000 0.61317 19 2PY 0.00000 0.00000 0.00000 0.84978 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.51701 21 3S -0.04029 0.43810 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.15015 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.29027 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.16173 25 4XX -0.00035 -0.00473 0.00000 0.00000 0.00000 26 4YY -0.00037 -0.00554 0.00000 0.00000 0.00000 27 4ZZ -0.00047 -0.00202 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S 0.00000 -0.00005 -0.00017 -0.00023 0.00000 32 2S 0.00000 -0.00047 -0.00395 -0.00696 0.00000 33 3PX 0.00000 0.00000 0.00002 0.00000 0.00000 34 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4 H 1S 0.00000 -0.00005 -0.00017 -0.00023 0.00000 37 2S 0.00000 -0.00047 -0.00395 -0.00696 0.00000 38 3PX 0.00000 0.00000 0.00002 0.00000 0.00000 39 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3S 0.74425 22 3PX 0.00000 0.14792 23 3PY 0.00000 0.00000 0.39810 24 3PZ 0.00000 0.00000 0.00000 0.20115 25 4XX -0.01953 0.00000 0.00000 0.00000 0.00350 26 4YY -0.00754 0.00000 0.00000 0.00000 0.00006 27 4ZZ -0.00253 0.00000 0.00000 0.00000 0.00002 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S -0.00007 -0.00205 -0.00525 0.00000 0.00000 32 2S 0.00548 -0.00985 -0.02777 0.00000 -0.00054 33 3PX -0.00003 0.00024 0.00005 0.00000 0.00001 34 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 35 3PZ 0.00000 0.00000 0.00000 0.00009 0.00000 36 4 H 1S -0.00007 -0.00205 -0.00525 0.00000 0.00000 37 2S 0.00548 -0.00985 -0.02777 0.00000 -0.00054 38 3PX -0.00003 0.00024 0.00005 0.00000 0.00001 39 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 40 3PZ 0.00000 0.00000 0.00000 0.00009 0.00000 26 27 28 29 30 26 4YY 0.00033 27 4ZZ 0.00007 0.00017 28 4XY 0.00000 0.00000 0.00163 29 4XZ 0.00000 0.00000 0.00000 0.00215 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S -0.00001 0.00000 0.00003 0.00000 0.00000 32 2S -0.00005 -0.00005 -0.00020 0.00000 0.00000 33 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4 H 1S -0.00001 0.00000 0.00003 0.00000 0.00000 37 2S -0.00005 -0.00005 -0.00020 0.00000 0.00000 38 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 3 H 1S 0.22511 32 2S 0.13187 0.22648 33 3PX 0.00000 0.00000 0.00022 34 3PY 0.00000 0.00000 0.00000 0.00044 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00008 36 4 H 1S -0.00074 -0.01480 0.00000 0.00003 0.00000 37 2S -0.01480 -0.06328 0.00000 -0.00003 0.00000 38 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 3PY 0.00003 -0.00003 0.00000 0.00000 0.00000 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 4 H 1S 0.22511 37 2S 0.13187 0.22648 38 3PX 0.00000 0.00000 0.00022 39 3PY 0.00000 0.00000 0.00000 0.00044 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00008 Gross orbital populations: 1 1 1 C 1S 1.99187 2 2S 0.74016 3 2PX 0.73806 4 2PY 0.75365 5 2PZ 0.44328 6 3S 0.50411 7 3PX 0.10151 8 3PY 0.24853 9 3PZ 0.28296 10 4XX 0.01005 11 4YY -0.01062 12 4ZZ -0.02706 13 4XY 0.03965 14 4XZ 0.01120 15 4YZ 0.00000 16 2 O 1S 1.99278 17 2S 0.92386 18 2PX 0.93121 19 2PY 1.16141 20 2PZ 0.74738 21 3S 1.00267 22 3PX 0.40858 23 3PY 0.67673 24 3PZ 0.50152 25 4XX 0.00335 26 4YY -0.01361 27 4ZZ -0.00535 28 4XY 0.00666 29 4XZ 0.01099 30 4YZ 0.00000 31 3 H 1S 0.53710 32 2S 0.36381 33 3PX 0.00327 34 3PY 0.00671 35 3PZ 0.00133 36 4 H 1S 0.53710 37 2S 0.36381 38 3PX 0.00327 39 3PY 0.00671 40 3PZ 0.00133 Condensed to atoms (all electrons): 1 2 3 4 1 C 4.599154 0.545196 0.341506 0.341506 2 O 0.545196 7.906470 -0.051745 -0.051745 3 H 0.341506 -0.051745 0.716072 -0.093601 4 H 0.341506 -0.051745 -0.093601 0.716072 Mulliken charges: 1 1 C 0.172639 2 O -0.348175 3 H 0.087768 4 H 0.087768 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.348175 2 O -0.348175 Electronic spatial extent (au): = 61.0788 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2658 Y= 0.0000 Z= 0.0000 Tot= 2.2658 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.8895 YY= -11.4735 ZZ= -11.4434 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2874 YY= 0.1287 ZZ= 0.1587 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.1541 YYY= 0.0000 ZZZ= 0.0000 XYY= -0.0647 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.9159 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -45.3021 YYYY= -17.9348 ZZZZ= -9.2494 XXXY= 0.0000 XXXZ= 0.0001 YYYX= 0.0000 YYYZ= 0.0001 ZZZX= 0.0001 ZZZY= 0.0001 XXYY= -10.1946 XXZZ= -9.0844 YYZZ= -4.7668 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.083097452140D+01 E-N=-3.300379022299D+02 KE= 1.134091393076D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.170720 29.031875 2 O -10.292023 15.883688 3 O -1.049509 2.694209 4 O -0.639402 1.601176 5 O -0.491697 1.217664 6 O -0.446264 2.328515 7 O -0.392515 1.809784 8 O -0.268949 2.137659 9 V -0.048650 1.866518 10 V 0.099947 1.054356 11 V 0.179087 1.196516 12 V 0.214769 1.354097 13 V 0.508244 2.004823 14 V 0.614194 2.287174 15 V 0.619835 1.883320 16 V 0.669651 2.694121 17 V 0.799912 2.449190 18 V 0.832292 2.732823 19 V 0.879878 2.283090 20 V 0.957396 3.510840 21 V 1.056430 3.112305 22 V 1.368064 2.584037 23 V 1.370165 2.428239 24 V 1.458196 2.642537 25 V 1.675030 2.757860 26 V 1.792590 3.150533 27 V 1.812429 2.809241 28 V 1.968680 3.305188 29 V 2.006197 2.914735 30 V 2.085549 3.590401 31 V 2.231799 3.192217 32 V 2.516524 3.519809 33 V 2.599586 3.777612 34 V 2.689089 3.923848 35 V 2.790546 4.309078 36 V 2.902192 4.884916 37 V 3.241034 5.188625 38 V 3.470896 5.086864 39 V 3.702709 10.062489 40 V 4.244335 9.611185 Total kinetic energy from orbitals= 1.134091393076D+02 ******************************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: methanal Storage needed: 5044 in NPA, 6551 in NBO ( 268435344 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99972 -10.18716 2 C 1 S Val( 2S) 1.06286 -0.29372 3 C 1 S Ryd( 3S) 0.00629 0.99999 4 C 1 S Ryd( 4S) 0.00005 3.79213 5 C 1 px Val( 2p) 0.84164 -0.02326 6 C 1 px Ryd( 3p) 0.01133 0.52905 7 C 1 py Val( 2p) 1.15087 -0.07806 8 C 1 py Ryd( 3p) 0.00018 0.66126 9 C 1 pz Val( 2p) 0.70818 -0.14963 10 C 1 pz Ryd( 3p) 0.00150 0.50000 11 C 1 dxy Ryd( 3d) 0.00306 2.78910 12 C 1 dxz Ryd( 3d) 0.00104 2.22301 13 C 1 dyz Ryd( 3d) 0.00000 1.81702 14 C 1 dx2y2 Ryd( 3d) 0.00104 2.43767 15 C 1 dz2 Ryd( 3d) 0.00034 2.26698 16 O 2 S Cor( 1S) 1.99984 -18.92805 17 O 2 S Val( 2S) 1.72843 -0.92058 18 O 2 S Ryd( 3S) 0.00185 1.43789 19 O 2 S Ryd( 4S) 0.00000 3.46510 20 O 2 px Val( 2p) 1.57329 -0.31503 21 O 2 px Ryd( 3p) 0.00036 1.10554 22 O 2 py Val( 2p) 1.88939 -0.27806 23 O 2 py Ryd( 3p) 0.00392 1.07167 24 O 2 pz Val( 2p) 1.28487 -0.25954 25 O 2 pz Ryd( 3p) 0.00012 0.95605 26 O 2 dxy Ryd( 3d) 0.00397 1.94481 27 O 2 dxz Ryd( 3d) 0.00421 1.82118 28 O 2 dyz Ryd( 3d) 0.00000 1.78301 29 O 2 dx2y2 Ryd( 3d) 0.00521 2.30682 30 O 2 dz2 Ryd( 3d) 0.00152 1.95199 31 H 3 S Val( 1S) 0.85373 0.00285 32 H 3 S Ryd( 2S) 0.00306 0.60601 33 H 3 px Ryd( 2p) 0.00014 2.55210 34 H 3 py Ryd( 2p) 0.00049 2.74317 35 H 3 pz Ryd( 2p) 0.00004 2.16103 36 H 4 S Val( 1S) 0.85373 0.00285 37 H 4 S Ryd( 2S) 0.00306 0.60601 38 H 4 px Ryd( 2p) 0.00014 2.55210 39 H 4 py Ryd( 2p) 0.00049 2.74317 40 H 4 pz Ryd( 2p) 0.00004 2.16103 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.21190 1.99972 3.76355 0.02483 5.78810 O 2 -0.49699 1.99984 6.47597 0.02117 8.49699 H 3 0.14254 0.00000 0.85373 0.00373 0.85746 H 4 0.14254 0.00000 0.85373 0.00373 0.85746 ======================================================================= * Total * 0.00000 3.99956 11.94698 0.05346 16.00000 Natural Population -------------------------------------------------------- Core 3.99956 ( 99.9889% of 4) Valence 11.94698 ( 99.5582% of 12) Natural Minimal Basis 15.94654 ( 99.6659% of 16) Natural Rydberg Basis 0.05346 ( 0.3341% of 16) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.06)2p( 2.70)3S( 0.01)3p( 0.01)3d( 0.01) O 2 [core]2S( 1.73)2p( 4.75)3d( 0.01) H 3 1S( 0.85) H 4 1S( 0.85) 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 15.35613 0.64387 2 5 0 1 2 1 0.06 2(2) 1.90 15.35613 0.64387 2 5 0 1 2 1 0.06 3(1) 1.80 15.87277 0.12723 2 4 0 2 0 0 0.06 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99956 ( 99.989% of 4) Valence Lewis 11.87321 ( 98.943% of 12) ================== ============================ Total Lewis 15.87277 ( 99.205% of 16) ----------------------------------------------------- Valence non-Lewis 0.10573 ( 0.661% of 16) Rydberg non-Lewis 0.02150 ( 0.134% of 16) ================== ============================ Total non-Lewis 0.12723 ( 0.795% of 16) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99992) BD ( 1) C 1 - O 2 ( 35.54%) 0.5961* C 1 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) 0.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.9982 -0.0459 0.0000 0.0383 0.0000 0.0000 0.0000 ( 64.46%) 0.8029* O 2 s( 0.00%)p 1.00( 99.67%)d 0.00( 0.33%) 0.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.9983 -0.0095 0.0000 -0.0572 0.0000 0.0000 0.0000 2. (1.99985) BD ( 2) C 1 - O 2 ( 33.90%) 0.5823* C 1 s( 32.02%)p 2.12( 67.85%)d 0.00( 0.13%) 0.0001 0.5616 -0.0693 -0.0044 0.8188 0.0898 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0334 -0.0138 ( 66.10%) 0.8130* O 2 s( 38.90%)p 1.56( 60.67%)d 0.01( 0.43%) 0.0000 0.6229 -0.0308 -0.0001 -0.7788 0.0123 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0585 -0.0298 3. (1.99566) BD ( 1) C 1 - H 3 ( 58.76%) 0.7665* C 1 s( 34.10%)p 1.93( 65.84%)d 0.00( 0.07%) 0.0000 0.5836 0.0192 0.0011 -0.3985 0.0009 0.7067 -0.0082 0.0000 0.0000 -0.0217 0.0000 0.0000 -0.0102 -0.0090 ( 41.24%) 0.6422* H 3 s( 99.94%)p 0.00( 0.06%) 0.9996 0.0118 0.0118 -0.0212 0.0000 4. (1.99566) BD ( 1) C 1 - H 4 ( 58.76%) 0.7665* C 1 s( 34.10%)p 1.93( 65.84%)d 0.00( 0.07%) 0.0000 0.5836 0.0192 0.0011 -0.3985 0.0009 -0.7067 0.0082 0.0000 0.0000 0.0217 0.0000 0.0000 -0.0102 -0.0090 ( 41.24%) 0.6422* H 4 s( 99.94%)p 0.00( 0.06%) 0.9996 0.0118 0.0118 0.0212 0.0000 5. (1.99972) CR ( 1) C 1 s(100.00%) 1.0000 -0.0001 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 6. (1.99984) CR ( 1) O 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.98849) LP ( 1) O 2 s( 61.15%)p 0.63( 38.80%)d 0.00( 0.05%) -0.0003 0.7818 0.0163 0.0001 0.6229 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0172 0.0131 8. (1.89365) LP ( 2) O 2 s( 0.00%)p 1.00( 99.79%)d 0.00( 0.21%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9989 0.0127 0.0000 0.0000 -0.0457 0.0000 0.0000 0.0000 0.0000 9. (0.00824) RY*( 1) C 1 s( 27.72%)p 2.60( 72.04%)d 0.01( 0.24%) 0.0000 0.0518 0.5205 -0.0599 0.0985 -0.8430 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0406 -0.0268 10. (0.00265) RY*( 2) C 1 s( 0.00%)p 1.00( 0.41%)d99.99( 99.59%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0300 -0.0567 0.0000 0.0000 0.9979 0.0000 0.0000 0.0000 0.0000 11. (0.00001) RY*( 3) C 1 s( 72.22%)p 0.38( 27.78%)d 0.00( 0.00%) 12. (0.00001) RY*( 4) C 1 s( 8.09%)p 0.04( 0.36%)d11.31( 91.54%) 13. (0.00000) RY*( 5) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 14. (0.00000) RY*( 6) C 1 s( 91.69%)p 0.00( 0.15%)d 0.09( 8.16%) 15. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( 0.15%)d99.99( 99.85%) 16. (0.00000) RY*( 8) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 17. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00( 99.68%)d 0.00( 0.32%) 18. (0.00000) RY*(10) C 1 s( 0.06%)p 0.89( 0.05%)d99.99( 99.89%) 19. (0.00363) RY*( 1) O 2 s( 0.00%)p 1.00( 99.58%)d 0.00( 0.42%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0157 0.9978 0.0000 0.0000 -0.0650 0.0000 0.0000 0.0000 0.0000 20. (0.00032) RY*( 2) O 2 s( 20.20%)p 2.37( 47.95%)d 1.58( 31.84%) 0.0000 0.0225 0.4466 -0.0454 -0.0576 -0.6901 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5346 0.1806 21. (0.00000) RY*( 3) O 2 s( 70.43%)p 0.42( 29.57%)d 0.00( 0.00%) 22. (0.00000) RY*( 4) O 2 s( 99.84%)p 0.00( 0.10%)d 0.00( 0.07%) 23. (0.00000) RY*( 5) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 24. (0.00000) RY*( 6) O 2 s( 0.00%)p 1.00( 0.63%)d99.99( 99.37%) 25. (0.00000) RY*( 7) O 2 s( 0.00%)p 1.00( 0.33%)d99.99( 99.67%) 26. (0.00000) RY*( 8) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00001) RY*( 9) O 2 s( 8.79%)p 2.41( 21.20%)d 7.96( 70.01%) 28. (0.00000) RY*(10) O 2 s( 0.69%)p 2.46( 1.70%)d99.99( 97.61%) 29. (0.00321) RY*( 1) H 3 s( 98.96%)p 0.01( 1.04%) -0.0102 0.9947 0.0383 0.0946 0.0000 30. (0.00004) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 31. (0.00003) RY*( 3) H 3 s( 0.94%)p99.99( 99.06%) 32. (0.00003) RY*( 4) H 3 s( 0.16%)p99.99( 99.84%) 33. (0.00321) RY*( 1) H 4 s( 98.96%)p 0.01( 1.04%) -0.0102 0.9947 0.0383 -0.0946 0.0000 34. (0.00004) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 35. (0.00003) RY*( 3) H 4 s( 0.94%)p99.99( 99.06%) 36. (0.00003) RY*( 4) H 4 s( 0.16%)p99.99( 99.84%) 37. (0.00000) BD*( 1) C 1 - O 2 ( 64.46%) 0.8029* C 1 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) ( 35.54%) -0.5961* O 2 s( 0.00%)p 1.00( 99.67%)d 0.00( 0.33%) 38. (0.00004) BD*( 2) C 1 - O 2 ( 66.10%) 0.8130* C 1 s( 32.02%)p 2.12( 67.85%)d 0.00( 0.13%) ( 33.90%) -0.5823* O 2 s( 38.90%)p 1.56( 60.67%)d 0.01( 0.43%) 39. (0.05285) BD*( 1) C 1 - H 3 ( 41.24%) 0.6422* C 1 s( 34.10%)p 1.93( 65.84%)d 0.00( 0.07%) 0.0000 -0.5836 -0.0192 -0.0011 0.3985 -0.0009 -0.7067 0.0082 0.0000 0.0000 0.0217 0.0000 0.0000 0.0102 0.0090 ( 58.76%) -0.7665* H 3 s( 99.94%)p 0.00( 0.06%) -0.9996 -0.0118 -0.0118 0.0212 0.0000 40. (0.05285) BD*( 1) C 1 - H 4 ( 41.24%) 0.6422* C 1 s( 34.10%)p 1.93( 65.84%)d 0.00( 0.07%) 0.0000 -0.5836 -0.0192 -0.0011 0.3985 -0.0009 0.7067 -0.0082 0.0000 0.0000 -0.0217 0.0000 0.0000 0.0102 0.0090 ( 58.76%) -0.7665* H 4 s( 99.94%)p 0.00( 0.06%) -0.9996 -0.0118 -0.0118 -0.0212 0.0000 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 - O 2 90.0 0.0 0.0 0.0 90.0 0.0 0.0 90.0 3. BD ( 1) C 1 - H 3 90.0 122.2 90.0 119.7 2.6 -- -- -- 4. BD ( 1) C 1 - H 4 90.0 237.8 90.0 240.3 2.6 -- -- -- 7. LP ( 1) O 2 -- -- 90.0 0.0 -- -- -- -- 8. LP ( 2) O 2 -- -- 90.0 90.0 -- -- -- -- 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 2. BD ( 2) C 1 - O 2 / 9. RY*( 1) C 1 0.93 1.69 0.035 3. BD ( 1) C 1 - H 3 / 19. RY*( 1) O 2 1.68 1.66 0.047 4. BD ( 1) C 1 - H 4 / 19. RY*( 1) O 2 1.68 1.66 0.047 5. CR ( 1) C 1 / 20. RY*( 2) O 2 0.63 11.56 0.076 6. CR ( 1) O 2 / 9. RY*( 1) C 1 4.17 19.57 0.256 7. LP ( 1) O 2 / 9. RY*( 1) C 1 8.94 1.36 0.099 7. LP ( 1) O 2 / 39. BD*( 1) C 1 - H 3 0.82 1.13 0.027 7. LP ( 1) O 2 / 40. BD*( 1) C 1 - H 4 0.82 1.13 0.027 8. LP ( 2) O 2 / 10. RY*( 2) C 1 1.90 3.05 0.070 8. LP ( 2) O 2 / 24. RY*( 6) O 2 0.63 2.20 0.034 8. LP ( 2) O 2 / 39. BD*( 1) C 1 - H 3 18.90 0.68 0.103 8. LP ( 2) O 2 / 40. BD*( 1) C 1 - H 4 18.90 0.68 0.103 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CH2O) 1. BD ( 1) C 1 - O 2 1.99992 -0.39240 2. BD ( 2) C 1 - O 2 1.99985 -1.05336 9(g) 3. BD ( 1) C 1 - H 3 1.99566 -0.56719 19(v) 4. BD ( 1) C 1 - H 4 1.99566 -0.56719 19(v) 5. CR ( 1) C 1 1.99972 -10.18707 20(v) 6. CR ( 1) O 2 1.99984 -18.92893 9(v) 7. LP ( 1) O 2 1.98849 -0.72418 9(v),39(v),40(v) 8. LP ( 2) O 2 1.89365 -0.28012 39(v),40(v),10(v),24(g) 9. RY*( 1) C 1 0.00824 0.63854 10. RY*( 2) C 1 0.00265 2.77036 11. RY*( 3) C 1 0.00001 0.92172 12. RY*( 4) C 1 0.00001 2.57843 13. RY*( 5) C 1 0.00000 0.50731 14. RY*( 6) C 1 0.00000 3.57732 15. RY*( 7) C 1 0.00000 2.21830 16. RY*( 8) C 1 0.00000 1.81702 17. RY*( 9) C 1 0.00000 0.67432 18. RY*( 10) C 1 0.00000 2.26158 19. RY*( 1) O 2 0.00363 1.09676 20. RY*( 2) O 2 0.00032 1.37206 21. RY*( 3) O 2 0.00000 1.10380 22. RY*( 4) O 2 0.00000 3.43311 23. RY*( 5) O 2 0.00000 0.95524 24. RY*( 6) O 2 0.00000 1.92177 25. RY*( 7) O 2 0.00000 1.82289 26. RY*( 8) O 2 0.00000 1.78301 27. RY*( 9) O 2 0.00001 2.40909 28. RY*( 10) O 2 0.00000 1.94308 29. RY*( 1) H 3 0.00321 0.60962 30. RY*( 2) H 3 0.00004 2.16103 31. RY*( 3) H 3 0.00003 2.73594 32. RY*( 4) H 3 0.00003 2.54502 33. RY*( 1) H 4 0.00321 0.60962 34. RY*( 2) H 4 0.00004 2.16103 35. RY*( 3) H 4 0.00003 2.73594 36. RY*( 4) H 4 0.00003 2.54502 37. BD*( 1) C 1 - O 2 0.00000 -0.02025 38. BD*( 2) C 1 - O 2 0.00004 0.56650 39. BD*( 1) C 1 - H 3 0.05285 0.40139 40. BD*( 1) C 1 - H 4 0.05285 0.40139 ------------------------------- Total Lewis 15.87277 ( 99.2048%) Valence non-Lewis 0.10573 ( 0.6608%) Rydberg non-Lewis 0.02150 ( 0.1344%) ------------------------------- Total unit 1 16.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.030171636 0.000000000 0.000004233 2 8 -0.032519227 0.000000000 -0.000001352 3 1 0.001173796 -0.001047215 -0.000001418 4 1 0.001173796 0.001047215 -0.000001462 ------------------------------------------------------------------- Cartesian Forces: Max 0.032519227 RMS 0.012821781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032519227 RMS 0.012320864 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 0.92213 R2 0.00000 0.32552 R3 0.00000 0.00000 0.32552 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 0.00230 ITU= 0 Eigenvalues --- 0.00230 0.16000 0.16000 0.32552 0.32552 Eigenvalues --- 0.92213 RFO step: Lambda=-1.16278470D-03 EMin= 2.30000006D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01295991 RMS(Int)= 0.00000485 Iteration 2 RMS(Cart)= 0.00000477 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.31929 -0.03252 0.00000 -0.03522 -0.03522 2.28407 R2 2.09846 -0.00151 0.00000 -0.00463 -0.00463 2.09383 R3 2.09846 -0.00151 0.00000 -0.00463 -0.00463 2.09383 A1 2.13323 -0.00030 0.00000 -0.00189 -0.00189 2.13134 A2 2.13323 -0.00030 0.00000 -0.00189 -0.00189 2.13134 A3 2.01673 0.00061 0.00000 0.00377 0.00377 2.02050 D1 3.14155 0.00000 0.00000 0.00077 0.00077 -3.14086 Item Value Threshold Converged? Maximum Force 0.032519 0.000450 NO RMS Force 0.012321 0.000300 NO Maximum Displacement 0.029321 0.001800 NO RMS Displacement 0.012959 0.001200 NO Predicted change in Energy=-5.821522D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.335168 0.985130 0.000194 2 8 0 -0.126489 0.985130 -0.000063 3 1 0 -1.924238 1.923575 -0.000065 4 1 0 -1.924238 0.046685 -0.000026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 O 1.208679 0.000000 3 H 1.108008 2.027950 0.000000 4 H 1.108008 2.027950 1.876890 0.000000 Stoichiometry CH2O Framework group C1[X(CH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.530706 0.000000 0.000158 2 8 0 0.677973 0.000000 -0.000098 3 1 0 -1.119776 0.938445 -0.000101 4 1 0 -1.119776 -0.938445 -0.000062 --------------------------------------------------------------------- Rotational constants (GHZ): 284.6979760 38.5926422 33.9856674 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 70 primitive gaussians, 40 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 31.2032294993 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 40 RedAO= T EigKep= 8.51D-03 NBF= 40 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\im915\1styearlab\I_Merritt_01096773_optf_pop_methanal.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000052 0.000000 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1223516. 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) = -114.503181420 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0090 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005081546 0.000000002 -0.000080786 2 8 -0.002550070 0.000000000 0.000027170 3 1 -0.001265738 0.000591192 0.000026796 4 1 -0.001265738 -0.000591194 0.000026820 ------------------------------------------------------------------- Cartesian Forces: Max 0.005081546 RMS 0.001737740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002550075 RMS 0.001250055 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= -6.29D-04 DEPred=-5.82D-04 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 3.61D-02 DXNew= 5.0454D-01 1.0839D-01 Trust test= 1.08D+00 RLast= 3.61D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.83788 R2 0.03171 0.33018 R3 0.03171 0.00466 0.33018 A1 0.01446 0.00166 0.00166 0.16056 A2 0.01446 0.00166 0.00166 0.00056 0.16056 A3 -0.02892 -0.00332 -0.00332 -0.00112 -0.00112 D1 -0.00143 -0.00013 -0.00013 -0.00004 -0.00004 A3 D1 A3 0.16223 D1 0.00008 0.00230 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.16000 0.16143 0.32552 0.33091 Eigenvalues --- 0.84374 RFO step: Lambda=-2.60105713D-05 EMin= 2.30018507D-03 Quartic linear search produced a step of 0.06281. Iteration 1 RMS(Cart)= 0.00573405 RMS(Int)= 0.00007626 Iteration 2 RMS(Cart)= 0.00004515 RMS(Int)= 0.00005928 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005928 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28407 -0.00255 -0.00221 -0.00138 -0.00359 2.28048 R2 2.09383 0.00117 -0.00029 0.00407 0.00378 2.09761 R3 2.09383 0.00117 -0.00029 0.00407 0.00378 2.09761 A1 2.13134 0.00053 -0.00012 0.00364 0.00343 2.13477 A2 2.13134 0.00053 -0.00012 0.00364 0.00343 2.13477 A3 2.02050 -0.00106 0.00024 -0.00725 -0.00711 2.01339 D1 -3.14086 -0.00005 0.00005 -0.02457 -0.02452 3.11780 Item Value Threshold Converged? Maximum Force 0.002550 0.000450 NO RMS Force 0.001250 0.000300 NO Maximum Displacement 0.011683 0.001800 NO RMS Displacement 0.005741 0.001200 NO Predicted change in Energy=-1.527526D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.332513 0.985130 -0.005989 2 8 0 -0.125760 0.985130 0.001963 3 1 0 -1.925930 1.923165 0.002013 4 1 0 -1.925930 0.047095 0.002052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 O 1.206779 0.000000 3 H 1.110008 2.029906 0.000000 4 H 1.110008 2.029906 1.876070 0.000000 Stoichiometry CH2O Framework group C1[X(CH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.529212 0.000000 -0.003292 2 8 0 0.677559 0.000000 0.000814 3 1 0 -1.122600 0.938035 0.006620 4 1 0 -1.122601 -0.938035 0.006620 --------------------------------------------------------------------- Rotational constants (GHZ): 284.9140970 38.6392784 34.0258482 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 70 primitive gaussians, 40 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 31.2220952909 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 40 RedAO= T EigKep= 8.48D-03 NBF= 40 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\im915\1styearlab\I_Merritt_01096773_optf_pop_methanal.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000010 0.000059 0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=1223516. 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) = -114.503178629 A.U. after 7 cycles NFock= 7 Conv=0.77D-08 -V/T= 2.0090 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000616940 0.000000074 0.002633455 2 8 0.000012549 -0.000000033 -0.000870787 3 1 -0.000314752 0.000068507 -0.000881335 4 1 -0.000314736 -0.000068548 -0.000881332 ------------------------------------------------------------------- Cartesian Forces: Max 0.002633455 RMS 0.000905315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001675033 RMS 0.000660306 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 DE= 2.79D-06 DEPred=-1.53D-05 R=-1.83D-01 Trust test=-1.83D-01 RLast= 2.68D-02 DXMaxT set to 1.50D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.74134 R2 0.09044 0.29715 R3 0.09044 -0.02836 0.29715 A1 0.04199 -0.01349 -0.01349 0.15366 A2 0.04296 -0.01385 -0.01385 -0.00648 0.15338 A3 -0.08685 0.02842 0.02842 0.01333 0.01362 D1 0.06063 -0.02279 -0.02279 -0.00877 -0.00812 A3 D1 A3 0.13200 D1 0.01776 0.04699 ITU= -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.54151. Iteration 1 RMS(Cart)= 0.00310990 RMS(Int)= 0.00001985 Iteration 2 RMS(Cart)= 0.00001316 RMS(Int)= 0.00001474 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001474 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28048 0.00001 0.00194 0.00000 0.00194 2.28243 R2 2.09761 0.00022 -0.00205 0.00000 -0.00205 2.09556 R3 2.09761 0.00022 -0.00205 0.00000 -0.00205 2.09556 A1 2.13477 0.00016 -0.00186 0.00000 -0.00183 2.13293 A2 2.13477 0.00018 -0.00186 0.00000 -0.00183 2.13293 A3 2.01339 -0.00030 0.00385 0.00000 0.00387 2.01727 D1 3.11780 0.00168 0.01328 0.00000 0.01328 3.13108 Item Value Threshold Converged? Maximum Force 0.001675 0.000450 NO RMS Force 0.000660 0.000300 NO Maximum Displacement 0.006333 0.001800 NO RMS Displacement 0.003111 0.001200 NO Predicted change in Energy=-7.012691D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.333951 0.985130 -0.002638 2 8 0 -0.126148 0.985130 0.000865 3 1 0 -1.925017 1.923396 0.000886 4 1 0 -1.925017 0.046864 0.000925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 O 1.207808 0.000000 3 H 1.108925 2.028860 0.000000 4 H 1.108925 2.028860 1.876532 0.000000 Stoichiometry CH2O Framework group C1[X(CH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.530021 0.000000 -0.001451 2 8 0 0.677786 0.000000 0.000357 3 1 0 -1.121081 0.938266 0.002922 4 1 0 -1.121081 -0.938266 0.002922 --------------------------------------------------------------------- Rotational constants (GHZ): 284.8002134 38.6139597 34.0038367 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 70 primitive gaussians, 40 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 31.2118312710 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 40 RedAO= T EigKep= 8.50D-03 NBF= 40 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 40 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\im915\1styearlab\I_Merritt_01096773_optf_pop_methanal.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000010 0.000055 0.000000 Ang= -0.01 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000003 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=1223516. 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) = -114.503188400 A.U. after 4 cycles NFock= 4 Conv=0.77D-08 -V/T= 2.0090 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003041252 0.000000034 0.001162706 2 8 -0.001384920 -0.000000016 -0.000387955 3 1 -0.000828170 0.000346841 -0.000387383 4 1 -0.000828162 -0.000346860 -0.000387368 ------------------------------------------------------------------- Cartesian Forces: Max 0.003041252 RMS 0.001102348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001386040 RMS 0.000785496 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.83858 R2 0.05689 0.28166 R3 0.05689 -0.04386 0.28166 A1 0.02546 -0.01966 -0.01966 0.15122 A2 0.02615 -0.02031 -0.02031 -0.00903 0.15074 A3 -0.05239 0.04141 0.04141 0.01843 0.01894 D1 0.02203 -0.02798 -0.02798 -0.01080 -0.00979 A3 D1 A3 0.12131 D1 0.02141 0.04963 ITU= 0 -1 1 0 Eigenvalues --- 0.01125 0.09690 0.16002 0.26771 0.32552 Eigenvalues --- 0.85340 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-2.48830367D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.00043 -0.00043 Iteration 1 RMS(Cart)= 0.03280828 RMS(Int)= 0.00174095 Iteration 2 RMS(Cart)= 0.00134674 RMS(Int)= 0.00100098 Iteration 3 RMS(Cart)= 0.00000101 RMS(Int)= 0.00100098 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00100098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28243 -0.00139 0.00000 -0.01473 -0.01472 2.26770 R2 2.09556 0.00073 0.00000 0.03437 0.03437 2.12993 R3 2.09556 0.00073 0.00000 0.03437 0.03437 2.12993 A1 2.13293 0.00036 0.00000 0.03133 0.02980 2.16273 A2 2.13293 0.00036 0.00000 0.03136 0.02983 2.16277 A3 2.01727 -0.00072 0.00000 -0.06175 -0.06327 1.95400 D1 3.13108 0.00074 0.00001 0.09977 0.09965 -3.05245 Item Value Threshold Converged? Maximum Force 0.001386 0.000450 NO RMS Force 0.000785 0.000300 NO Maximum Displacement 0.048314 0.001800 NO RMS Displacement 0.033082 0.001200 NO Predicted change in Energy=-1.058977D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.312494 0.985126 0.022929 2 8 0 -0.112866 0.985137 -0.007584 3 1 0 -1.942381 1.919304 -0.007672 4 1 0 -1.942392 0.050953 -0.007634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 O 1.200016 0.000000 3 H 1.127113 2.054213 0.000000 4 H 1.127113 2.054231 1.868350 0.000000 Stoichiometry CH2O Framework group C1[X(CH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.521268 -0.000001 0.012844 2 8 0 0.678639 -0.000002 -0.003315 3 1 0 -1.150734 0.934185 -0.025272 4 1 0 -1.150766 -0.934165 -0.025273 --------------------------------------------------------------------- Rotational constants (GHZ): 286.8058383 38.5008904 33.9582166 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 70 primitive gaussians, 40 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 31.2056913579 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 40 RedAO= T EigKep= 8.40D-03 NBF= 40 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\im915\1styearlab\I_Merritt_01096773_optf_pop_methanal.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000120 0.000003 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1223516. 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) = -114.502343047 A.U. after 11 cycles NFock= 11 Conv=0.78D-09 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.023006476 0.000003725 -0.010203621 2 8 0.006483656 -0.000002557 0.003128585 3 1 0.008260069 -0.004038229 0.003537632 4 1 0.008262751 0.004037062 0.003537405 ------------------------------------------------------------------- Cartesian Forces: Max 0.023006476 RMS 0.008560436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008059630 RMS 0.006300230 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 5 4 DE= 8.45D-04 DEPred=-1.06D-04 R=-7.98D+00 Trust test=-7.98D+00 RLast= 1.35D-01 DXMaxT set to 7.50D-02 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.83247 R2 0.02533 0.31497 R3 0.02533 -0.01054 0.31498 A1 0.01216 -0.00564 -0.00564 0.15710 A2 0.01383 -0.00794 -0.00794 -0.00382 0.15534 A3 -0.02822 0.01347 0.01347 0.00664 0.00856 D1 0.00169 -0.00041 -0.00041 0.00081 0.00054 A3 D1 A3 0.14453 D1 -0.00134 0.07152 ITU= -1 0 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.89969. Iteration 1 RMS(Cart)= 0.02978153 RMS(Int)= 0.00110097 Iteration 2 RMS(Cart)= 0.00108451 RMS(Int)= 0.00009046 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00009046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26770 0.00640 0.01325 0.00000 0.01325 2.28095 R2 2.12993 -0.00806 -0.03092 0.00000 -0.03092 2.09901 R3 2.12993 -0.00806 -0.03092 0.00000 -0.03092 2.09901 A1 2.16273 -0.00330 -0.02681 0.00000 -0.02667 2.13606 A2 2.16277 -0.00292 -0.02684 0.00000 -0.02670 2.13607 A3 1.95400 0.00677 0.05692 0.00000 0.05706 2.01106 D1 -3.05245 -0.00646 -0.08966 0.00000 -0.08966 3.14108 Item Value Threshold Converged? Maximum Force 0.008060 0.000450 NO RMS Force 0.006300 0.000300 NO Maximum Displacement 0.043557 0.001800 NO RMS Displacement 0.029792 0.001200 NO Predicted change in Energy=-1.239694D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.331808 0.985130 -0.000120 2 8 0 -0.124782 0.985131 0.000032 3 1 0 -1.926771 1.923097 0.000044 4 1 0 -1.926772 0.047163 0.000083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 O 1.207026 0.000000 3 H 1.110749 2.031489 0.000000 4 H 1.110749 2.031490 1.875935 0.000000 Stoichiometry CH2O Framework group C1[X(CH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.529143 0.000000 -0.000099 2 8 0 0.677884 0.000000 0.000053 3 1 0 -1.124105 0.937968 0.000066 4 1 0 -1.124108 -0.937966 0.000104 --------------------------------------------------------------------- Rotational constants (GHZ): 284.9880221 38.6029956 33.9978272 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 70 primitive gaussians, 40 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 31.2107313604 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 40 RedAO= T EigKep= 8.49D-03 NBF= 40 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 40 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\im915\1styearlab\I_Merritt_01096773_optf_pop_methanal.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000010 0.000028 0.000000 Ang= 0.00 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000011 0.000147 -0.000003 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=1223516. 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) = -114.503199004 A.U. after 6 cycles NFock= 6 Conv=0.37D-08 -V/T= 2.0090 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000453046 0.000000408 0.000057342 2 8 -0.000663427 -0.000000282 -0.000018969 3 1 0.000105049 -0.000176398 -0.000019183 4 1 0.000105332 0.000176272 -0.000019190 ------------------------------------------------------------------- Cartesian Forces: Max 0.000663427 RMS 0.000247334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000663430 RMS 0.000274073 Search for a local minimum. Step number 6 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 5 4 6 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.85309 R2 0.02908 0.32085 R3 0.02908 -0.00467 0.32085 A1 0.01786 -0.00563 -0.00563 0.15592 A2 0.01573 -0.00613 -0.00613 -0.00414 0.15583 A3 -0.03328 0.01194 0.01194 0.00794 0.00843 D1 0.00252 0.00027 0.00027 -0.00048 0.00038 A3 D1 A3 0.14349 D1 -0.00012 0.07034 ITU= 0 -1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07033 0.13016 0.16001 0.31609 0.32552 Eigenvalues --- 0.85836 RFO step: Lambda=-7.53400981D-07 EMin= 7.03314734D-02 Quartic linear search produced a step of 0.00008. Iteration 1 RMS(Cart)= 0.00043339 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28095 -0.00066 0.00000 -0.00075 -0.00075 2.28020 R2 2.09901 -0.00021 0.00000 -0.00057 -0.00057 2.09844 R3 2.09901 -0.00021 0.00000 -0.00057 -0.00057 2.09844 A1 2.13606 0.00000 0.00000 0.00008 0.00008 2.13614 A2 2.13607 0.00000 0.00000 0.00006 0.00006 2.13613 A3 2.01106 -0.00001 0.00000 -0.00014 -0.00014 2.01092 D1 3.14108 0.00004 0.00000 0.00055 0.00055 -3.14156 Item Value Threshold Converged? Maximum Force 0.000663 0.000450 NO RMS Force 0.000274 0.000300 YES Maximum Displacement 0.000652 0.001800 YES RMS Displacement 0.000433 0.001200 YES Predicted change in Energy=-3.767005D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.331757 0.985133 0.000018 2 8 0 -0.125127 0.985126 -0.000014 3 1 0 -1.926627 1.922800 -0.000002 4 1 0 -1.926622 0.047462 0.000037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 O 1.206630 0.000000 3 H 1.110446 2.030920 0.000000 4 H 1.110446 2.030911 1.875338 0.000000 Stoichiometry CH2O Framework group C1[X(CH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.528957 0.000000 0.000016 2 8 0 0.677674 0.000001 -0.000016 3 1 0 -1.123833 0.937664 -0.000004 4 1 0 -1.123816 -0.937674 0.000035 --------------------------------------------------------------------- Rotational constants (GHZ): 285.1693184 38.6269282 34.0189700 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 70 primitive gaussians, 40 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 31.2204683367 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 40 RedAO= T EigKep= 8.48D-03 NBF= 40 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\im915\1styearlab\I_Merritt_01096773_optf_pop_methanal.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000037 -0.000002 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=1223516. 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) = -114.503199362 A.U. after 7 cycles NFock= 7 Conv=0.14D-08 -V/T= 2.0090 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035141 -0.000002003 -0.000003542 2 8 0.000045263 0.000001390 0.000001170 3 1 -0.000004361 0.000000022 0.000001186 4 1 -0.000005761 0.000000591 0.000001186 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045263 RMS 0.000016730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045263 RMS 0.000017438 Search for a local minimum. Step number 7 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 5 4 6 7 DE= -3.58D-07 DEPred=-3.77D-07 R= 9.52D-01 Trust test= 9.52D-01 RLast= 1.24D-03 DXMaxT set to 7.50D-02 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.90436 R2 0.03444 0.31969 R3 0.03466 -0.00577 0.31980 A1 0.01836 -0.00495 -0.00495 0.15563 A2 0.01967 -0.00500 -0.00501 -0.00435 0.15570 A3 -0.03851 0.01017 0.01018 0.00828 0.00879 D1 -0.00047 0.00024 0.00023 -0.00063 0.00004 A3 D1 A3 0.14288 D1 0.00043 0.07049 ITU= 0 0 -1 0 -1 1 0 Eigenvalues --- 0.07048 0.12917 0.16002 0.31245 0.32552 Eigenvalues --- 0.91103 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.95360 0.04640 Iteration 1 RMS(Cart)= 0.00002711 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28020 0.00005 0.00003 0.00001 0.00005 2.28025 R2 2.09844 0.00000 0.00003 -0.00002 0.00000 2.09844 R3 2.09844 0.00000 0.00003 -0.00002 0.00000 2.09844 A1 2.13614 0.00000 0.00000 0.00001 0.00001 2.13615 A2 2.13613 0.00000 0.00000 0.00003 0.00003 2.13615 A3 2.01092 -0.00001 0.00001 -0.00004 -0.00003 2.01088 D1 -3.14156 0.00000 -0.00003 -0.00001 -0.00003 -3.14159 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000051 0.001800 YES RMS Displacement 0.000027 0.001200 YES Predicted change in Energy=-1.292077D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2066 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1104 -DE/DX = 0.0 ! ! R3 R(1,4) 1.1104 -DE/DX = 0.0 ! ! A1 A(2,1,3) 122.392 -DE/DX = 0.0 ! ! A2 A(2,1,4) 122.391 -DE/DX = 0.0 ! ! A3 A(3,1,4) 115.217 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -179.9982 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.331757 0.985133 0.000018 2 8 0 -0.125127 0.985126 -0.000014 3 1 0 -1.926627 1.922800 -0.000002 4 1 0 -1.926622 0.047462 0.000037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 O 1.206630 0.000000 3 H 1.110446 2.030920 0.000000 4 H 1.110446 2.030911 1.875338 0.000000 Stoichiometry CH2O Framework group C1[X(CH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.528957 0.000000 0.000016 2 8 0 0.677674 0.000001 -0.000016 3 1 0 -1.123833 0.937664 -0.000004 4 1 0 -1.123816 -0.937674 0.000035 --------------------------------------------------------------------- Rotational constants (GHZ): 285.1693184 38.6269282 34.0189700 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17002 -10.28948 -1.06092 -0.63679 -0.49434 Alpha occ. eigenvalues -- -0.44942 -0.39923 -0.26815 Alpha virt. eigenvalues -- -0.04305 0.10138 0.18197 0.21799 0.50674 Alpha virt. eigenvalues -- 0.61959 0.62370 0.68751 0.80131 0.82922 Alpha virt. eigenvalues -- 0.87942 0.95785 1.05736 1.36814 1.37528 Alpha virt. eigenvalues -- 1.46698 1.66706 1.80087 1.81203 1.98029 Alpha virt. eigenvalues -- 2.01272 2.10165 2.23924 2.52112 2.61767 Alpha virt. eigenvalues -- 2.70337 2.81150 2.92274 3.24828 3.48605 Alpha virt. eigenvalues -- 3.71693 4.24661 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17002 -10.28948 -1.06092 -0.63679 -0.49434 1 1 C 1S 0.00003 0.99277 -0.11683 -0.16439 0.00000 2 2S 0.00055 0.04852 0.22785 0.34690 0.00000 3 2PX -0.00008 0.00092 0.19032 -0.21806 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.43996 5 2PZ 0.00000 0.00000 -0.00001 0.00000 -0.00001 6 3S -0.00254 -0.00747 0.08270 0.31015 0.00000 7 3PX -0.00193 0.00179 -0.01620 -0.08319 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.15160 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00084 -0.00848 0.02354 -0.02011 0.00000 11 4YY 0.00002 -0.00940 -0.02375 0.00596 0.00000 12 4ZZ 0.00000 -0.00989 -0.01961 -0.01214 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 -0.00303 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 O 1S 0.99282 -0.00021 -0.19661 0.08717 0.00000 17 2S 0.02597 0.00020 0.43399 -0.20075 0.00000 18 2PX -0.00123 0.00004 -0.16585 -0.10263 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.28786 20 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 21 3S 0.01212 -0.00169 0.37873 -0.24579 0.00000 22 3PX -0.00115 0.00175 -0.04989 -0.06067 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.15365 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00741 -0.00043 0.01168 0.01501 0.00000 26 4YY -0.00791 0.00011 -0.00949 0.00030 0.00000 27 4ZZ -0.00794 0.00026 -0.00432 -0.00230 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 -0.02241 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S 0.00005 -0.00046 0.02933 0.18281 0.19582 32 2S -0.00019 0.00206 -0.00487 0.07744 0.14388 33 3PX -0.00004 -0.00015 0.00512 0.00487 0.00687 34 3PY 0.00001 0.00015 -0.00469 -0.01243 -0.00493 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4 H 1S 0.00005 -0.00046 0.02933 0.18281 -0.19582 37 2S -0.00019 0.00206 -0.00487 0.07744 -0.14388 38 3PX -0.00004 -0.00015 0.00512 0.00487 -0.00687 39 3PY -0.00001 -0.00015 0.00469 0.01243 -0.00493 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O V V Eigenvalues -- -0.44942 -0.39923 -0.26815 -0.04305 0.10138 1 1 C 1S 0.02929 0.00000 0.00000 0.00000 -0.13222 2 2S -0.08569 0.00000 0.00000 0.00000 0.22445 3 2PX -0.36147 0.00000 0.00000 0.00001 -0.24603 4 2PY 0.00000 0.00001 -0.14960 0.00001 0.00000 5 2PZ 0.00000 0.35970 0.00000 0.49544 0.00000 6 3S -0.02535 0.00000 0.00000 0.00002 1.83583 7 3PX -0.07759 0.00000 0.00000 0.00001 -0.61824 8 3PY 0.00000 0.00000 0.03428 0.00001 0.00000 9 3PZ 0.00000 0.20599 0.00000 0.57457 -0.00001 10 4XX -0.00714 0.00000 0.00000 0.00000 -0.01493 11 4YY 0.01871 0.00000 0.00000 0.00000 -0.02110 12 4ZZ 0.00660 0.00000 0.00000 0.00000 0.00058 13 4XY 0.00000 0.00000 0.05143 0.00000 0.00000 14 4XZ 0.00000 0.02862 0.00000 -0.03006 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 O 1S -0.08625 0.00000 0.00000 0.00000 0.00588 17 2S 0.17172 0.00000 0.00000 0.00000 -0.01990 18 2PX 0.52237 0.00002 0.00000 -0.00001 0.08182 19 2PY 0.00000 0.00001 0.58413 -0.00001 0.00000 20 2PZ -0.00002 0.50902 -0.00001 -0.44169 0.00000 21 3S 0.40471 0.00000 0.00000 0.00000 0.00691 22 3PX 0.25994 0.00001 0.00000 -0.00001 0.08218 23 3PY 0.00000 0.00001 0.41743 -0.00001 0.00000 24 3PZ -0.00001 0.31459 -0.00001 -0.46185 0.00001 25 4XX -0.03715 0.00000 0.00000 0.00000 0.00336 26 4YY -0.00323 0.00000 0.00000 0.00000 -0.00797 27 4ZZ -0.00097 0.00000 0.00000 0.00000 0.00438 28 4XY 0.00000 0.00000 -0.01856 0.00000 0.00000 29 4XZ 0.00000 -0.03330 0.00000 0.00104 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S 0.08121 0.00000 -0.18362 0.00000 -0.09245 32 2S 0.08327 0.00000 -0.28774 -0.00001 -1.34418 33 3PX -0.00292 0.00000 -0.00156 0.00000 0.00091 34 3PY -0.00367 0.00000 0.00245 0.00000 -0.00941 35 3PZ 0.00000 0.00638 0.00000 0.01836 0.00000 36 4 H 1S 0.08121 0.00000 0.18363 0.00000 -0.09245 37 2S 0.08327 0.00000 0.28774 -0.00001 -1.34417 38 3PX -0.00292 0.00000 0.00156 0.00000 0.00091 39 3PY 0.00367 0.00000 0.00245 0.00000 0.00941 40 3PZ 0.00000 0.00638 0.00000 0.01836 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.18197 0.21799 0.50674 0.61959 0.62370 1 1 C 1S 0.00000 0.04878 0.00000 -0.00001 -0.07906 2 2S 0.00000 -0.00817 -0.00001 -0.00003 -0.44967 3 2PX 0.00000 -0.12415 -0.00002 0.00004 0.61489 4 2PY 0.53736 0.00002 -0.00002 -0.73266 0.00006 5 2PZ -0.00001 0.00000 -1.02659 0.00002 -0.00001 6 3S 0.00004 -1.58951 0.00000 0.00009 1.53749 7 3PX 0.00005 -1.96616 0.00003 -0.00010 -1.03400 8 3PY 1.32146 0.00005 0.00002 2.28833 -0.00017 9 3PZ -0.00003 0.00005 1.16957 -0.00005 0.00001 10 4XX 0.00000 0.01454 0.00000 -0.00001 -0.12366 11 4YY 0.00000 -0.02158 0.00000 -0.00001 -0.16510 12 4ZZ 0.00000 -0.01045 0.00000 0.00001 0.09401 13 4XY 0.00163 0.00000 0.00000 0.02804 0.00000 14 4XZ 0.00000 0.00000 -0.01925 0.00000 0.00001 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 16 2 O 1S 0.00000 -0.11182 0.00000 0.00000 0.02838 17 2S 0.00000 0.09003 0.00000 -0.00002 -0.29772 18 2PX 0.00001 -0.19289 0.00000 0.00001 0.16068 19 2PY -0.17993 -0.00001 0.00000 -0.36165 0.00002 20 2PZ 0.00000 0.00000 -0.03966 0.00001 0.00000 21 3S -0.00006 2.17216 0.00000 0.00005 0.37825 22 3PX 0.00003 -0.89037 0.00000 0.00000 0.21883 23 3PY -0.37595 -0.00001 0.00000 -0.20773 0.00002 24 3PZ 0.00001 0.00002 -0.12238 0.00000 0.00000 25 4XX 0.00000 -0.00327 0.00000 0.00000 0.00444 26 4YY 0.00000 -0.07681 0.00000 -0.00001 -0.09898 27 4ZZ 0.00000 -0.07391 0.00000 0.00000 -0.05837 28 4XY -0.00989 0.00000 0.00000 0.02624 0.00000 29 4XZ 0.00000 0.00000 0.07302 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S -0.01666 0.01174 0.00000 -0.30665 -0.56044 32 2S -1.54674 -0.20152 0.00001 -0.97035 -0.24112 33 3PX 0.01045 -0.01454 0.00000 0.00540 -0.01572 34 3PY -0.00459 -0.01126 0.00000 0.05562 -0.01138 35 3PZ 0.00000 0.00000 -0.00391 0.00000 0.00000 36 4 H 1S 0.01666 0.01174 0.00000 0.30658 -0.56047 37 2S 1.54676 -0.20139 0.00001 0.97031 -0.24127 38 3PX -0.01045 -0.01455 0.00000 -0.00540 -0.01572 39 3PY -0.00459 0.01125 0.00000 0.05562 0.01137 40 3PZ 0.00000 0.00000 -0.00391 0.00000 0.00000 16 17 18 19 20 V V V V V Eigenvalues -- 0.68751 0.80131 0.82922 0.87942 0.95785 1 1 C 1S -0.02943 0.00000 0.06339 -0.00313 0.00000 2 2S 0.82875 0.00000 -0.49977 -1.44731 -0.00001 3 2PX 0.79601 -0.00003 0.43541 0.22452 0.00000 4 2PY 0.00001 0.65695 0.00002 0.00000 0.00000 5 2PZ -0.00002 -0.00001 -0.00001 0.00000 0.06715 6 3S -0.82446 -0.00006 1.93029 2.78535 0.00003 7 3PX -0.51412 0.00003 -0.35739 -0.55672 -0.00002 8 3PY -0.00001 -1.19360 -0.00004 -0.00001 -0.00001 9 3PZ 0.00002 0.00002 0.00000 0.00000 -0.46468 10 4XX -0.12037 -0.00001 0.21080 -0.17628 0.00000 11 4YY 0.20250 0.00000 0.02457 0.06889 0.00000 12 4ZZ 0.03389 0.00000 -0.13153 -0.06711 0.00000 13 4XY 0.00000 0.22535 0.00001 0.00000 0.00000 14 4XZ 0.00001 0.00000 -0.00001 0.00001 -0.02405 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.03981 0.00000 0.00633 0.00268 0.00000 17 2S -0.03683 0.00002 -0.39742 0.40004 0.00000 18 2PX 0.40956 0.00002 -0.61302 0.31160 -0.00002 19 2PY 0.00000 -0.19620 -0.00001 0.00000 -0.00002 20 2PZ -0.00001 0.00000 0.00002 0.00000 -0.94827 21 3S 0.07351 -0.00001 0.23520 -0.85988 0.00000 22 3PX 0.17269 -0.00005 1.14463 -0.49931 0.00003 23 3PY 0.00000 0.17643 0.00001 0.00000 0.00003 24 3PZ 0.00000 0.00000 -0.00003 0.00001 1.24364 25 4XX 0.21494 0.00001 -0.23907 0.12908 0.00000 26 4YY -0.02458 0.00001 -0.13667 0.14359 0.00000 27 4ZZ -0.04892 0.00001 -0.12363 0.17992 0.00000 28 4XY 0.00000 -0.10523 0.00000 0.00000 0.00000 29 4XZ -0.00001 0.00000 0.00000 0.00000 0.02761 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S 0.31769 -0.72683 0.35804 0.37525 0.00000 32 2S -0.13856 1.41774 -0.87082 -1.20193 -0.00001 33 3PX 0.02630 0.06842 -0.04977 -0.00970 0.00000 34 3PY 0.04417 -0.03722 0.04162 0.06913 0.00000 35 3PZ 0.00000 0.00000 0.00000 0.00000 -0.03171 36 4 H 1S 0.31770 0.72681 0.35809 0.37524 0.00000 37 2S -0.13859 -1.41769 -0.87091 -1.20193 -0.00001 38 3PX 0.02630 -0.06841 -0.04977 -0.00969 0.00000 39 3PY -0.04417 -0.03722 -0.04162 -0.06913 0.00000 40 3PZ 0.00000 0.00000 0.00000 0.00000 -0.03171 21 22 23 24 25 V V V V V Eigenvalues -- 1.05736 1.36814 1.37528 1.46698 1.66706 1 1 C 1S 0.00000 0.00000 -0.02894 0.00000 -0.02262 2 2S 0.00000 0.00000 -0.04143 0.00001 -0.24264 3 2PX 0.00000 0.00000 -0.14704 0.00000 0.03265 4 2PY -0.25245 0.00001 0.00000 0.00000 0.00000 5 2PZ 0.00001 0.00000 0.00000 -0.18037 0.00000 6 3S 0.00002 0.00000 -2.70859 -0.00002 0.93931 7 3PX -0.00002 0.00000 -1.68635 0.00002 -0.21338 8 3PY 1.59809 -0.00003 0.00002 0.00000 0.00000 9 3PZ -0.00003 0.00000 0.00004 0.23491 0.00000 10 4XX 0.00000 0.00000 -0.19214 0.00003 -0.01562 11 4YY 0.00000 0.00003 0.21701 -0.00002 0.40176 12 4ZZ 0.00000 -0.00003 -0.03823 -0.00001 -0.48355 13 4XY 0.16678 0.00000 0.00000 0.00001 -0.00001 14 4XZ 0.00000 -0.00001 0.00001 0.63849 0.00000 15 4YZ 0.00001 0.71287 -0.00001 0.00001 -0.00002 16 2 O 1S 0.00000 0.00000 -0.09433 0.00000 0.00079 17 2S 0.00000 0.00000 -1.70806 0.00000 0.17938 18 2PX -0.00001 0.00000 0.31864 0.00000 -0.06439 19 2PY 0.83932 0.00000 0.00000 0.00000 0.00000 20 2PZ -0.00002 0.00000 -0.00001 -0.09940 0.00000 21 3S 0.00000 0.00000 5.13082 0.00000 -0.38885 22 3PX 0.00001 0.00000 -1.80584 -0.00001 0.19073 23 3PY -1.50508 0.00002 -0.00001 0.00000 0.00000 24 3PZ 0.00003 0.00000 0.00005 -0.19836 0.00000 25 4XX 0.00000 0.00000 -0.58297 -0.00002 0.06347 26 4YY 0.00000 0.00001 -0.31573 -0.00001 0.66116 27 4ZZ 0.00000 -0.00001 -0.39731 0.00003 -0.65111 28 4XY -0.11281 0.00002 0.00000 -0.00001 0.00001 29 4XZ 0.00000 0.00000 0.00000 -0.49759 -0.00003 30 4YZ 0.00001 0.27772 0.00000 0.00000 -0.00003 31 3 H 1S -0.16074 0.00000 0.10738 0.00000 -0.29484 32 2S -0.65297 0.00002 -0.04056 0.00001 -0.17583 33 3PX 0.01454 0.00000 -0.01848 -0.00001 0.11774 34 3PY 0.02685 0.00000 -0.02992 -0.00001 -0.01317 35 3PZ 0.00000 0.29288 0.00000 -0.17384 0.00000 36 4 H 1S 0.16074 0.00000 0.10738 0.00000 -0.29483 37 2S 0.65296 -0.00002 -0.04053 0.00001 -0.17584 38 3PX -0.01454 0.00000 -0.01848 -0.00001 0.11774 39 3PY 0.02685 -0.00001 0.02992 0.00000 0.01316 40 3PZ 0.00000 -0.29288 0.00000 -0.17384 0.00000 26 27 28 29 30 V V V V V Eigenvalues -- 1.80087 1.81203 1.98029 2.01272 2.10165 1 1 C 1S 0.00000 0.00000 -0.01348 0.00000 0.06644 2 2S 0.00000 0.00000 0.13198 -0.00001 0.09221 3 2PX 0.00000 0.00000 0.09713 -0.00001 -0.19959 4 2PY 0.07843 0.00003 -0.00001 -0.19278 -0.00001 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00002 6 3S -0.00004 0.00000 0.14046 0.00000 -0.79309 7 3PX -0.00004 0.00000 0.82184 -0.00007 -0.52594 8 3PY 0.76574 0.00028 0.00007 0.55827 0.00001 9 3PZ -0.00002 0.00000 -0.00001 -0.00001 0.00004 10 4XX -0.00001 0.00000 0.47160 -0.00003 -0.58987 11 4YY 0.00001 0.00000 -0.55019 0.00004 -0.00072 12 4ZZ 0.00001 0.00000 0.15931 -0.00003 0.94084 13 4XY -0.45415 -0.00016 -0.00003 -0.24933 -0.00001 14 4XZ 0.00001 0.00000 -0.00001 0.00001 0.00004 15 4YZ 0.00004 -0.12067 0.00002 0.00000 0.00002 16 2 O 1S 0.00000 0.00000 0.02204 0.00000 -0.00833 17 2S -0.00001 0.00000 -0.08946 0.00001 0.12217 18 2PX -0.00001 0.00000 0.35157 -0.00002 -0.42614 19 2PY 0.26998 0.00010 0.00001 0.00861 0.00000 20 2PZ -0.00001 0.00000 0.00000 0.00000 0.00002 21 3S 0.00007 0.00000 -0.71627 0.00006 0.63446 22 3PX -0.00002 0.00000 0.04217 0.00000 -0.02487 23 3PY -0.44955 -0.00016 -0.00002 -0.05516 0.00000 24 3PZ 0.00001 0.00000 -0.00001 0.00000 -0.00002 25 4XX -0.00001 0.00000 0.02216 0.00000 -0.08189 26 4YY -0.00002 0.00003 0.41049 -0.00004 0.48064 27 4ZZ 0.00002 -0.00003 -0.46768 0.00004 -0.21291 28 4XY 0.62501 0.00025 -0.00002 -0.42691 -0.00001 29 4XZ -0.00001 0.00000 0.00000 0.00001 0.00002 30 4YZ -0.00035 0.92540 -0.00002 0.00001 -0.00002 31 3 H 1S -0.50828 -0.00018 0.27551 -0.17116 0.13873 32 2S -0.04573 -0.00002 0.04571 -0.19367 -0.06480 33 3PX 0.08465 0.00003 -0.40232 -0.47491 0.09111 34 3PY -0.18202 -0.00007 -0.06807 -0.41435 0.24438 35 3PZ 0.00009 -0.25537 0.00000 0.00001 -0.00005 36 4 H 1S 0.50827 0.00018 0.27556 0.17111 0.13873 37 2S 0.04573 0.00002 0.04574 0.19367 -0.06479 38 3PX -0.08463 -0.00003 -0.40225 0.47498 0.09113 39 3PY -0.18203 -0.00006 0.06799 -0.41435 -0.24439 40 3PZ -0.00008 0.25537 0.00000 0.00000 -0.00004 31 32 33 34 35 V V V V V Eigenvalues -- 2.23924 2.52112 2.61767 2.70337 2.81150 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 -0.09630 2 2S 0.00000 0.00000 0.00000 0.00000 -0.33666 3 2PX -0.00001 0.00000 0.00002 -0.00001 -0.75327 4 2PY 0.00000 0.00002 0.00000 0.52323 0.00000 5 2PZ -0.23229 0.00000 0.19497 -0.00001 0.00002 6 3S -0.00001 0.00000 0.00000 0.00000 -0.26095 7 3PX -0.00002 0.00000 0.00003 0.00000 -0.88598 8 3PY -0.00001 0.00004 0.00000 1.03832 0.00001 9 3PZ -0.41251 0.00000 0.10807 -0.00002 0.00002 10 4XX -0.00003 0.00000 0.00001 -0.00001 0.27669 11 4YY -0.00001 0.00003 0.00001 0.00001 -0.26589 12 4ZZ 0.00007 -0.00003 -0.00002 0.00001 -0.25418 13 4XY 0.00000 0.00003 0.00002 0.44044 0.00001 14 4XZ -0.11269 0.00002 1.01238 -0.00001 0.00003 15 4YZ 0.00000 0.78542 -0.00002 -0.00006 0.00000 16 2 O 1S 0.00000 0.00000 0.00000 0.00000 -0.00477 17 2S 0.00001 0.00000 0.00003 0.00001 -0.78033 18 2PX -0.00002 0.00000 -0.00002 -0.00001 0.16579 19 2PY 0.00000 0.00000 0.00000 0.03421 0.00000 20 2PZ -0.09710 0.00000 -0.04318 0.00000 -0.00001 21 3S 0.00000 0.00000 -0.00005 0.00000 1.89047 22 3PX 0.00002 0.00000 0.00002 0.00001 -1.03431 23 3PY 0.00001 -0.00002 -0.00001 -0.55595 -0.00001 24 3PZ 0.35793 -0.00001 -0.36432 0.00001 0.00001 25 4XX -0.00003 0.00000 0.00003 0.00000 0.63989 26 4YY 0.00003 -0.00001 0.00001 0.00000 -0.27806 27 4ZZ 0.00001 0.00001 -0.00003 0.00000 -0.31071 28 4XY -0.00001 0.00003 0.00002 0.78602 0.00001 29 4XZ -0.57029 0.00002 0.89858 -0.00002 0.00001 30 4YZ 0.00000 -0.28992 0.00001 -0.00001 0.00000 31 3 H 1S 0.00001 0.00000 0.00000 -0.07626 -0.05950 32 2S -0.00001 -0.00003 0.00001 -0.71549 -0.36933 33 3PX 0.00001 -0.00003 0.00000 -0.58166 0.26920 34 3PY 0.00004 -0.00001 -0.00001 0.19870 0.60211 35 3PZ 0.65830 -0.64068 0.33399 0.00003 -0.00001 36 4 H 1S 0.00001 0.00000 0.00000 0.07626 -0.05949 37 2S -0.00001 0.00003 0.00001 0.71549 -0.36931 38 3PX 0.00001 0.00003 0.00000 0.58164 0.26922 39 3PY -0.00001 0.00002 0.00003 0.19872 -0.60210 40 3PZ 0.65828 0.64071 0.33395 -0.00004 0.00001 36 37 38 39 40 V V V V V Eigenvalues -- 2.92274 3.24828 3.48605 3.71693 4.24661 1 1 C 1S -0.02921 -0.12910 0.00000 0.02202 -0.45718 2 2S -1.19401 1.10893 -0.00003 -0.34295 2.75007 3 2PX -1.19567 -0.21689 0.00000 0.08319 -0.14364 4 2PY 0.00000 -0.00001 -0.69481 0.00000 0.00000 5 2PZ 0.00003 -0.00001 0.00001 0.00000 0.00001 6 3S -1.17413 1.52600 -0.00001 -2.02666 0.45960 7 3PX -0.42112 0.07130 0.00001 -1.18920 -0.47745 8 3PY -0.00001 -0.00002 -0.23422 0.00001 0.00000 9 3PZ 0.00001 -0.00001 0.00000 0.00003 0.00001 10 4XX -0.98875 -0.46475 -0.00001 0.36875 -2.19358 11 4YY 0.58452 0.59456 0.00003 -0.01336 -2.17618 12 4ZZ 0.38544 -0.85138 0.00002 0.23716 -1.51615 13 4XY -0.00001 0.00000 1.39372 0.00001 0.00001 14 4XZ 0.00003 0.00000 -0.00003 0.00000 0.00001 15 4YZ 0.00000 -0.00003 -0.00001 0.00001 0.00002 16 2 O 1S -0.05317 -0.01759 0.00000 -0.51874 -0.05825 17 2S -0.30933 0.50348 0.00000 -0.21340 -0.08954 18 2PX -0.42642 -0.14347 -0.00001 0.31494 -0.22661 19 2PY 0.00000 0.00000 -0.09886 0.00000 0.00000 20 2PZ 0.00001 0.00000 0.00000 -0.00001 0.00001 21 3S 2.15007 -0.91754 -0.00002 5.54759 1.20463 22 3PX -1.39729 0.55353 0.00000 -1.15276 -0.70588 23 3PY 0.00000 0.00001 -0.17030 0.00000 -0.00001 24 3PZ 0.00004 -0.00001 0.00000 0.00003 0.00002 25 4XX 1.33876 -0.30367 0.00002 -1.56687 0.26564 26 4YY -0.65649 -0.08811 0.00001 -1.76262 -0.20269 27 4ZZ -0.60193 0.16516 0.00001 -1.80109 -0.32566 28 4XY -0.00001 -0.00001 0.51517 0.00000 0.00001 29 4XZ -0.00007 0.00002 -0.00001 -0.00001 -0.00002 30 4YZ 0.00000 0.00001 -0.00002 0.00000 0.00000 31 3 H 1S 0.00375 -0.45443 0.61335 0.10739 0.39803 32 2S 0.08670 -0.43314 0.24907 -0.01372 -0.24982 33 3PX -0.24702 -0.63222 0.34512 0.15110 0.26731 34 3PY -0.18356 0.58272 -0.83069 0.04964 -0.34570 35 3PZ 0.00001 -0.00001 0.00002 0.00000 0.00001 36 4 H 1S 0.00375 -0.45445 -0.61335 0.10739 0.39802 37 2S 0.08669 -0.43316 -0.24906 -0.01371 -0.24982 38 3PX -0.24703 -0.63222 -0.34510 0.15110 0.26730 39 3PY 0.18356 -0.58274 -0.83069 -0.04964 0.34569 40 3PZ 0.00000 0.00001 0.00001 0.00000 -0.00001 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05426 2 2S -0.07597 0.36390 3 2PX 0.00787 -0.00252 0.42887 4 2PY 0.00000 0.00000 0.00000 0.43189 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.25877 6 3S -0.13761 0.25648 -0.08547 0.00000 0.00000 7 3PX 0.03015 -0.05163 0.08621 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.12314 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.14819 10 4XX -0.01615 -0.00283 0.02288 0.00000 0.00000 11 4YY -0.01397 -0.01080 -0.02519 0.00000 0.00000 12 4ZZ -0.01067 -0.01945 -0.00696 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 -0.01805 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.02059 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.01188 -0.01326 -0.05065 0.00000 0.00000 17 2S -0.02494 0.02911 0.12860 0.00000 0.00000 18 2PX 0.10317 -0.23630 -0.39601 0.00000 0.00002 19 2PY 0.00000 0.00000 0.00000 0.07852 0.00001 20 2PZ 0.00000 0.00001 0.00002 0.00001 0.36619 21 3S 0.01267 -0.06746 -0.04123 0.00000 0.00000 22 3PX 0.05031 -0.10921 -0.18045 0.00000 0.00001 23 3PY 0.00000 0.00000 0.00000 0.01030 0.00000 24 3PZ 0.00000 0.00000 0.00001 0.00000 0.22631 25 4XX -0.01070 0.02205 0.02476 0.00000 0.00000 26 4YY 0.00214 -0.00356 -0.00141 0.00000 0.00000 27 4ZZ 0.00222 -0.00338 0.00007 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 -0.01416 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 -0.02395 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S -0.06312 0.12624 -0.12728 0.22725 0.00000 32 2S -0.01536 0.03744 -0.09582 0.21270 0.00000 33 3PX -0.00327 0.00620 0.00194 0.00651 0.00000 34 3PY 0.00526 -0.01012 0.00629 -0.00507 0.00000 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00459 36 4 H 1S -0.06312 0.12624 -0.12728 -0.22725 0.00001 37 2S -0.01536 0.03744 -0.09582 -0.21270 0.00001 38 3PX -0.00327 0.00620 0.00194 -0.00651 0.00000 39 3PY -0.00526 0.01012 -0.00629 -0.00507 0.00000 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00459 6 7 8 9 10 6 3S 0.20747 7 3PX -0.05037 0.02642 8 3PY 0.00000 0.00000 0.04831 9 3PZ 0.00000 0.00000 0.00000 0.08486 10 4XX -0.00809 0.00366 0.00000 0.00000 0.00216 11 4YY -0.00104 -0.00316 0.00000 0.00000 -0.00147 12 4ZZ -0.01096 0.00160 0.00000 0.00000 -0.00036 13 4XY 0.00000 0.00000 0.00261 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.01179 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.02088 0.00141 0.00000 0.00000 -0.01320 17 2S -0.06158 -0.00741 0.00000 0.00000 0.02601 18 2PX -0.11757 -0.05861 0.00000 0.00001 -0.01114 19 2PY 0.00000 0.00000 0.12733 0.00000 0.00000 20 2PZ 0.00001 0.00001 0.00000 0.20971 0.00000 21 3S -0.11038 -0.03423 0.00000 0.00000 0.02194 22 3PX -0.05909 -0.02862 0.00000 0.00000 -0.00365 23 3PY 0.00000 0.00000 0.07521 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.12960 0.00000 25 4XX 0.01317 0.00292 0.00000 0.00000 0.00050 26 4YY -0.00118 0.00079 0.00000 0.00000 -0.00040 27 4ZZ -0.00205 0.00071 0.00000 0.00000 -0.00009 28 4XY 0.00000 0.00000 -0.00807 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.01372 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S 0.11414 -0.04397 0.04678 0.00000 -0.00712 32 2S 0.04298 -0.02564 0.02389 0.00000 -0.00457 33 3PX 0.00402 -0.00052 0.00198 0.00000 0.00009 34 3PY -0.00830 0.00279 -0.00133 0.00000 0.00033 35 3PZ 0.00000 0.00000 0.00000 0.00263 0.00000 36 4 H 1S 0.11414 -0.04397 -0.04678 0.00000 -0.00712 37 2S 0.04298 -0.02564 -0.02390 0.00000 -0.00457 38 3PX 0.00402 -0.00052 -0.00198 0.00000 0.00009 39 3PY 0.00830 -0.00279 -0.00133 0.00000 -0.00033 40 3PZ 0.00000 0.00000 0.00000 0.00263 0.00000 11 12 13 14 15 11 4YY 0.00208 12 4ZZ 0.00122 0.00135 13 4XY 0.00000 0.00000 0.00531 14 4XZ 0.00000 0.00000 0.00000 0.00164 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.00719 0.00447 0.00000 0.00000 0.00000 17 2S -0.01658 -0.00989 0.00000 0.00000 0.00000 18 2PX 0.02620 0.01589 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.05834 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.02914 0.00000 21 3S -0.00574 -0.00351 0.00000 0.00000 0.00000 22 3PX 0.01134 0.00683 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.04200 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.01801 0.00000 25 4XX -0.00176 -0.00130 0.00000 0.00000 0.00000 26 4YY 0.00033 0.00032 0.00000 0.00000 0.00000 27 4ZZ 0.00014 0.00021 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 -0.00177 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.00191 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S 0.00384 -0.00451 -0.02007 0.00000 0.00000 32 2S 0.00423 -0.00063 -0.03047 0.00000 0.00000 33 3PX -0.00029 -0.00035 -0.00020 0.00000 0.00000 34 3PY -0.00007 0.00043 0.00028 0.00000 0.00000 35 3PZ 0.00000 0.00000 0.00000 0.00037 0.00000 36 4 H 1S 0.00384 -0.00451 0.02007 0.00000 0.00000 37 2S 0.00423 -0.00063 0.03047 0.00000 0.00000 38 3PX -0.00029 -0.00035 0.00020 0.00000 0.00000 39 3PY 0.00007 -0.00043 0.00028 0.00000 0.00000 40 3PZ 0.00000 0.00000 0.00000 0.00037 0.00000 16 17 18 19 20 16 2 O 1S 2.07879 17 2S -0.18371 0.51762 18 2PX -0.04523 0.07659 0.62182 19 2PY 0.00000 0.00000 0.00000 0.84813 20 2PZ 0.00000 0.00000 0.00000 -0.00001 0.51820 21 3S -0.23752 0.56704 0.34762 0.00000 -0.00001 22 3PX -0.03809 0.07028 0.30058 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.57613 -0.00001 24 3PZ 0.00000 0.00000 0.00000 -0.00001 0.32026 25 4XX -0.01028 -0.00903 -0.04575 0.00000 0.00000 26 4YY -0.01136 -0.00988 -0.00027 0.00000 0.00000 27 4ZZ -0.01431 -0.00357 0.00091 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 -0.03459 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 -0.03390 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S 0.00642 -0.02004 0.03759 -0.10178 0.00000 32 2S 0.00067 -0.00673 0.07271 -0.25332 0.00000 33 3PX -0.00073 0.00148 -0.00575 0.00214 0.00000 34 3PY 0.00033 -0.00034 0.00027 0.00002 0.00000 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00650 36 4 H 1S 0.00642 -0.02004 0.03759 0.10178 0.00000 37 2S 0.00067 -0.00673 0.07271 0.25331 -0.00001 38 3PX -0.00073 0.00148 -0.00575 -0.00214 0.00000 39 3PY -0.00033 0.00034 -0.00027 0.00002 0.00000 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00650 21 22 23 24 25 21 3S 0.73559 22 3PX 0.20241 0.14749 23 3PY 0.00000 0.00000 0.39572 24 3PZ 0.00000 0.00000 0.00000 0.19793 25 4XX -0.02878 -0.02229 0.00000 0.00000 0.00359 26 4YY -0.01014 -0.00075 0.00000 0.00000 0.00014 27 4ZZ -0.00312 0.00022 0.00000 0.00000 0.00002 28 4XY 0.00000 0.00000 -0.02238 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.02095 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S -0.00191 0.01711 -0.09313 0.00000 0.00014 32 2S 0.02563 0.03439 -0.19601 0.00000 -0.00398 33 3PX -0.00088 -0.00262 0.00081 0.00000 0.00048 34 3PY -0.00041 0.00007 0.00053 0.00000 -0.00021 35 3PZ 0.00000 0.00000 0.00000 0.00401 0.00000 36 4 H 1S -0.00191 0.01711 0.09313 0.00000 0.00014 37 2S 0.02563 0.03439 0.19601 0.00000 -0.00398 38 3PX -0.00088 -0.00262 -0.00081 0.00000 0.00048 39 3PY 0.00041 -0.00007 0.00053 0.00000 0.00021 40 3PZ 0.00000 0.00000 0.00000 0.00401 0.00000 26 27 28 29 30 26 4YY 0.00033 27 4ZZ 0.00021 0.00018 28 4XY 0.00000 0.00000 0.00169 29 4XZ 0.00000 0.00000 0.00000 0.00222 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S -0.00097 -0.00125 -0.00196 0.00000 0.00000 32 2S -0.00039 -0.00047 0.00423 0.00000 0.00000 33 3PX -0.00007 -0.00006 -0.00025 0.00000 0.00000 34 3PY 0.00011 0.00010 0.00013 0.00000 0.00000 35 3PZ 0.00000 0.00000 0.00000 -0.00042 0.00000 36 4 H 1S -0.00097 -0.00125 0.00196 0.00000 0.00000 37 2S -0.00039 -0.00047 -0.00423 0.00000 0.00000 38 3PX -0.00007 -0.00006 0.00025 0.00000 0.00000 39 3PY -0.00011 -0.00010 0.00013 0.00000 0.00000 40 3PZ 0.00000 0.00000 0.00000 -0.00042 0.00000 31 32 33 34 35 31 3 H 1S 0.22588 32 2S 0.20357 0.23291 33 3PX 0.00487 0.00309 0.00022 34 3PY -0.00825 -0.00532 -0.00022 0.00044 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00008 36 4 H 1S -0.06238 -0.12047 -0.00166 -0.00259 0.00000 37 2S -0.12047 -0.18107 -0.00266 0.00034 0.00000 38 3PX -0.00166 -0.00265 0.00002 -0.00007 0.00000 39 3PY 0.00259 -0.00034 0.00007 -0.00032 0.00000 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00008 36 37 38 39 40 36 4 H 1S 0.22588 37 2S 0.20357 0.23291 38 3PX 0.00487 0.00309 0.00022 39 3PY 0.00825 0.00532 0.00022 0.00044 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00008 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05426 2 2S -0.01664 0.36390 3 2PX 0.00000 0.00000 0.42887 4 2PY 0.00000 0.00000 0.00000 0.43189 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.25877 6 3S -0.02536 0.20833 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.04912 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.07016 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.08443 10 4XX -0.00128 -0.00201 0.00000 0.00000 0.00000 11 4YY -0.00111 -0.00767 0.00000 0.00000 0.00000 12 4ZZ -0.00084 -0.01381 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 O 1S 0.00000 -0.00029 -0.00227 0.00000 0.00000 17 2S -0.00021 0.00509 0.03562 0.00000 0.00000 18 2PX -0.00209 0.04871 0.11068 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00719 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.03353 21 3S 0.00085 -0.02542 -0.01393 0.00000 0.00000 22 3PX -0.00759 0.06331 0.04876 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00294 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.06451 25 4XX -0.00108 0.00923 0.01135 0.00000 0.00000 26 4YY 0.00001 -0.00050 -0.00027 0.00000 0.00000 27 4ZZ 0.00001 -0.00047 0.00001 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00366 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00619 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S -0.00189 0.03295 0.02430 0.06839 0.00000 32 2S -0.00138 0.01748 0.01362 0.04764 0.00000 33 3PX -0.00007 0.00094 0.00000 0.00147 0.00000 34 3PY -0.00018 0.00242 0.00142 0.00108 0.00000 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00065 36 4 H 1S -0.00189 0.03295 0.02430 0.06839 0.00000 37 2S -0.00138 0.01748 0.01362 0.04764 0.00000 38 3PX -0.00007 0.00094 0.00000 0.00147 0.00000 39 3PY -0.00018 0.00242 0.00142 0.00108 0.00000 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00065 6 7 8 9 10 6 3S 0.20747 7 3PX 0.00000 0.02642 8 3PY 0.00000 0.00000 0.04831 9 3PZ 0.00000 0.00000 0.00000 0.08486 10 4XX -0.00510 0.00000 0.00000 0.00000 0.00216 11 4YY -0.00065 0.00000 0.00000 0.00000 -0.00049 12 4ZZ -0.00690 0.00000 0.00000 0.00000 -0.00012 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 O 1S 0.00106 0.00013 0.00000 0.00000 -0.00083 17 2S -0.01789 -0.00342 0.00000 0.00000 0.00928 18 2PX 0.01729 0.00481 0.00000 0.00000 0.00419 19 2PY 0.00000 0.00000 0.01999 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.03293 0.00000 21 3S -0.06174 -0.02207 0.00000 0.00000 0.00917 22 3PX 0.03012 0.00124 0.00000 0.00000 0.00163 23 3PY 0.00000 0.00000 0.04093 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.07054 0.00000 25 4XX 0.00525 0.00122 0.00000 0.00000 0.00025 26 4YY -0.00036 0.00037 0.00000 0.00000 -0.00009 27 4ZZ -0.00063 0.00033 0.00000 0.00000 -0.00002 28 4XY 0.00000 0.00000 0.00139 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00237 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S 0.04210 0.01209 0.02028 0.00000 -0.00146 32 2S 0.02988 0.00805 0.01182 0.00000 -0.00168 33 3PX 0.00037 -0.00007 0.00023 0.00000 0.00000 34 3PY 0.00121 0.00032 -0.00002 0.00000 -0.00008 35 3PZ 0.00000 0.00000 0.00000 0.00052 0.00000 36 4 H 1S 0.04210 0.01209 0.02028 0.00000 -0.00146 37 2S 0.02988 0.00805 0.01182 0.00000 -0.00168 38 3PX 0.00037 -0.00007 0.00023 0.00000 0.00000 39 3PY 0.00121 0.00032 -0.00002 0.00000 -0.00008 40 3PZ 0.00000 0.00000 0.00000 0.00052 0.00000 11 12 13 14 15 11 4YY 0.00208 12 4ZZ 0.00041 0.00135 13 4XY 0.00000 0.00000 0.00531 14 4XZ 0.00000 0.00000 0.00000 0.00164 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.00001 0.00000 0.00000 0.00000 0.00000 17 2S -0.00091 -0.00054 0.00000 0.00000 0.00000 18 2PX -0.00197 -0.00119 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.01048 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00524 0.00000 21 3S -0.00140 -0.00086 0.00000 0.00000 0.00000 22 3PX -0.00492 -0.00296 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.01065 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00456 0.00000 25 4XX -0.00038 -0.00028 0.00000 0.00000 0.00000 26 4YY 0.00004 0.00001 0.00000 0.00000 0.00000 27 4ZZ 0.00001 0.00003 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00070 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00075 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S 0.00133 -0.00050 0.00518 0.00000 0.00000 32 2S 0.00170 -0.00022 0.00196 0.00000 0.00000 33 3PX -0.00009 -0.00002 0.00001 0.00000 0.00000 34 3PY 0.00001 -0.00004 0.00008 0.00000 0.00000 35 3PZ 0.00000 0.00000 0.00000 -0.00005 0.00000 36 4 H 1S 0.00133 -0.00050 0.00518 0.00000 0.00000 37 2S 0.00170 -0.00022 0.00196 0.00000 0.00000 38 3PX -0.00009 -0.00002 0.00001 0.00000 0.00000 39 3PY 0.00001 -0.00004 0.00008 0.00000 0.00000 40 3PZ 0.00000 0.00000 0.00000 -0.00005 0.00000 16 17 18 19 20 16 2 O 1S 2.07879 17 2S -0.04293 0.51762 18 2PX 0.00000 0.00000 0.62182 19 2PY 0.00000 0.00000 0.00000 0.84813 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.51820 21 3S -0.03973 0.43301 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.15075 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.28894 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.16062 25 4XX -0.00034 -0.00494 0.00000 0.00000 0.00000 26 4YY -0.00038 -0.00540 0.00000 0.00000 0.00000 27 4ZZ -0.00048 -0.00195 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S 0.00000 -0.00005 -0.00018 -0.00025 0.00000 32 2S 0.00001 -0.00053 -0.00403 -0.00732 0.00000 33 3PX 0.00000 0.00000 0.00002 0.00000 0.00000 34 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4 H 1S 0.00000 -0.00005 -0.00018 -0.00025 0.00000 37 2S 0.00001 -0.00053 -0.00403 -0.00732 0.00000 38 3PX 0.00000 0.00000 0.00002 0.00000 0.00000 39 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3S 0.73559 22 3PX 0.00000 0.14749 23 3PY 0.00000 0.00000 0.39572 24 3PZ 0.00000 0.00000 0.00000 0.19793 25 4XX -0.02012 0.00000 0.00000 0.00000 0.00359 26 4YY -0.00709 0.00000 0.00000 0.00000 0.00005 27 4ZZ -0.00218 0.00000 0.00000 0.00000 0.00001 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S -0.00009 -0.00200 -0.00565 0.00000 0.00000 32 2S 0.00551 -0.00979 -0.02904 0.00000 -0.00056 33 3PX -0.00004 0.00024 0.00005 0.00000 0.00001 34 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 35 3PZ 0.00000 0.00000 0.00000 0.00009 0.00000 36 4 H 1S -0.00009 -0.00200 -0.00565 0.00000 0.00000 37 2S 0.00551 -0.00979 -0.02904 0.00000 -0.00056 38 3PX -0.00004 0.00024 0.00005 0.00000 0.00001 39 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 40 3PZ 0.00000 0.00000 0.00000 0.00009 0.00000 26 27 28 29 30 26 4YY 0.00033 27 4ZZ 0.00007 0.00018 28 4XY 0.00000 0.00000 0.00169 29 4XZ 0.00000 0.00000 0.00000 0.00222 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S -0.00001 0.00000 0.00003 0.00000 0.00000 32 2S -0.00004 -0.00004 -0.00021 0.00000 0.00000 33 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4 H 1S -0.00001 0.00000 0.00003 0.00000 0.00000 37 2S -0.00004 -0.00004 -0.00021 0.00000 0.00000 38 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 3 H 1S 0.22588 32 2S 0.13401 0.23291 33 3PX 0.00000 0.00000 0.00022 34 3PY 0.00000 0.00000 0.00000 0.00044 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00008 36 4 H 1S -0.00077 -0.01527 0.00000 0.00003 0.00000 37 2S -0.01527 -0.06577 0.00000 -0.00003 0.00000 38 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 3PY 0.00003 -0.00003 0.00000 0.00000 0.00000 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 4 H 1S 0.22588 37 2S 0.13401 0.23291 38 3PX 0.00000 0.00000 0.00022 39 3PY 0.00000 0.00000 0.00000 0.00044 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00008 Gross orbital populations: 1 1 1 C 1S 1.99189 2 2S 0.73933 3 2PX 0.74662 4 2PY 0.75300 5 2PZ 0.44874 6 3S 0.49801 7 3PX 0.09894 8 3PY 0.24539 9 3PZ 0.27618 10 4XX 0.01031 11 4YY -0.01106 12 4ZZ -0.02728 13 4XY 0.04157 14 4XZ 0.01208 15 4YZ 0.00000 16 2 O 1S 1.99275 17 2S 0.92127 18 2PX 0.94460 19 2PY 1.15961 20 2PZ 0.75052 21 3S 0.99489 22 3PX 0.40476 23 3PY 0.66988 24 3PZ 0.49834 25 4XX 0.00273 26 4YY -0.01331 27 4ZZ -0.00518 28 4XY 0.00711 29 4XZ 0.01153 30 4YZ 0.00000 31 3 H 1S 0.53845 32 2S 0.36869 33 3PX 0.00328 34 3PY 0.00667 35 3PZ 0.00130 36 4 H 1S 0.53845 37 2S 0.36869 38 3PX 0.00328 39 3PY 0.00667 40 3PZ 0.00130 Condensed to atoms (all electrons): 1 2 3 4 1 C 4.578212 0.562052 0.341724 0.341726 2 O 0.562052 7.885075 -0.053815 -0.053817 3 H 0.341724 -0.053815 0.727545 -0.097058 4 H 0.341726 -0.053817 -0.097058 0.727545 Mulliken charges: 1 1 C 0.176286 2 O -0.339495 3 H 0.081605 4 H 0.081604 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.339495 2 O -0.339495 Electronic spatial extent (au): = 60.3125 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1825 Y= 0.0000 Z= 0.0000 Tot= 2.1825 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.9415 YY= -11.4988 ZZ= -11.3931 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3304 YY= 0.1124 ZZ= 0.2180 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.2792 YYY= 0.0000 ZZZ= -0.0001 XYY= 0.0509 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.9205 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -44.5668 YYYY= -18.0679 ZZZZ= -9.1630 XXXY= 0.0000 XXXZ= 0.0004 YYYX= 0.0000 YYYZ= 0.0001 ZZZX= 0.0004 ZZZY= 0.0001 XXYY= -10.1675 XXZZ= -8.9272 YYZZ= -4.7605 XXYZ= 0.0000 YYXZ= 0.0001 ZZXY= 0.0000 N-N= 3.122046833669D+01 E-N=-3.308500480487D+02 KE= 1.134848300889D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.170017 29.030812 2 O -10.289483 15.882547 3 O -1.060915 2.716367 4 O -0.636792 1.596107 5 O -0.494341 1.240526 6 O -0.449424 2.345053 7 O -0.399232 1.817070 8 O -0.268149 2.113932 9 V -0.043052 1.865098 10 V 0.101378 1.047835 11 V 0.181973 1.206616 12 V 0.217988 1.301743 13 V 0.506744 2.000618 14 V 0.619594 1.877462 15 V 0.623700 1.995486 16 V 0.687511 3.031779 17 V 0.801307 2.449808 18 V 0.829222 2.754197 19 V 0.879420 2.276997 20 V 0.957847 3.503715 21 V 1.057357 3.108135 22 V 1.368140 2.427142 23 V 1.375285 2.578280 24 V 1.466984 2.668536 25 V 1.667057 2.753472 26 V 1.800868 3.174043 27 V 1.812031 2.810412 28 V 1.980286 3.309035 29 V 2.012719 2.918399 30 V 2.101648 3.661451 31 V 2.239238 3.199327 32 V 2.521116 3.525254 33 V 2.617673 3.805890 34 V 2.703367 3.952781 35 V 2.811498 4.342909 36 V 2.922744 4.981795 37 V 3.248284 5.172358 38 V 3.486047 5.097286 39 V 3.716929 10.115340 40 V 4.246611 9.638561 Total kinetic energy from orbitals= 1.134848300889D+02 ******************************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: methanal Storage needed: 5044 in NPA, 6551 in NBO ( 268435344 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99972 -10.18131 2 C 1 S Val( 2S) 1.05289 -0.28375 3 C 1 S Ryd( 3S) 0.00679 1.01678 4 C 1 S Ryd( 4S) 0.00005 3.76774 5 C 1 px Val( 2p) 0.84502 -0.01574 6 C 1 px Ryd( 3p) 0.01190 0.53199 7 C 1 py Val( 2p) 1.14774 -0.07589 8 C 1 py Ryd( 3p) 0.00021 0.66070 9 C 1 pz Val( 2p) 0.70746 -0.14677 10 C 1 pz Ryd( 3p) 0.00132 0.49811 11 C 1 dxy Ryd( 3d) 0.00310 2.81802 12 C 1 dxz Ryd( 3d) 0.00109 2.24895 13 C 1 dyz Ryd( 3d) 0.00000 1.82182 14 C 1 dx2y2 Ryd( 3d) 0.00105 2.45365 15 C 1 dz2 Ryd( 3d) 0.00034 2.27318 16 O 2 S Cor( 1S) 1.99983 -18.91820 17 O 2 S Val( 2S) 1.71660 -0.91945 18 O 2 S Ryd( 3S) 0.00191 1.46606 19 O 2 S Ryd( 4S) 0.00000 3.46517 20 O 2 px Val( 2p) 1.58840 -0.32197 21 O 2 px Ryd( 3p) 0.00043 1.11578 22 O 2 py Val( 2p) 1.88139 -0.27888 23 O 2 py Ryd( 3p) 0.00418 1.07521 24 O 2 pz Val( 2p) 1.28541 -0.26097 25 O 2 pz Ryd( 3p) 0.00013 0.95619 26 O 2 dxy Ryd( 3d) 0.00425 1.94934 27 O 2 dxz Ryd( 3d) 0.00452 1.82417 28 O 2 dyz Ryd( 3d) 0.00000 1.77869 29 O 2 dx2y2 Ryd( 3d) 0.00567 2.32220 30 O 2 dz2 Ryd( 3d) 0.00166 1.95456 31 H 3 S Val( 1S) 0.85961 0.00237 32 H 3 S Ryd( 2S) 0.00319 0.61020 33 H 3 px Ryd( 2p) 0.00014 2.55662 34 H 3 py Ryd( 2p) 0.00049 2.74506 35 H 3 pz Ryd( 2p) 0.00004 2.16366 36 H 4 S Val( 1S) 0.85961 0.00237 37 H 4 S Ryd( 2S) 0.00319 0.61020 38 H 4 px Ryd( 2p) 0.00014 2.55661 39 H 4 py Ryd( 2p) 0.00049 2.74507 40 H 4 pz Ryd( 2p) 0.00004 2.16366 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.22132 1.99972 3.75312 0.02584 5.77868 O 2 -0.49437 1.99983 6.47180 0.02275 8.49437 H 3 0.13652 0.00000 0.85961 0.00386 0.86348 H 4 0.13652 0.00000 0.85961 0.00386 0.86348 ======================================================================= * Total * 0.00000 3.99955 11.94414 0.05632 16.00000 Natural Population -------------------------------------------------------- Core 3.99955 ( 99.9886% of 4) Valence 11.94414 ( 99.5345% of 12) Natural Minimal Basis 15.94368 ( 99.6480% of 16) Natural Rydberg Basis 0.05632 ( 0.3520% of 16) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.05)2p( 2.70)3S( 0.01)3p( 0.01)3d( 0.01) O 2 [core]2S( 1.72)2p( 4.76)3d( 0.02) H 3 1S( 0.86) H 4 1S( 0.86) 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 15.35059 0.64941 2 5 0 1 2 1 0.06 2(2) 1.90 15.35059 0.64941 2 5 0 1 2 1 0.06 3(1) 1.80 15.86377 0.13623 2 4 0 2 0 0 0.06 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99954 ( 99.989% of 4) Valence Lewis 11.86422 ( 98.869% of 12) ================== ============================ Total Lewis 15.86377 ( 99.149% of 16) ----------------------------------------------------- Valence non-Lewis 0.11326 ( 0.708% of 16) Rydberg non-Lewis 0.02297 ( 0.144% of 16) ================== ============================ Total non-Lewis 0.13623 ( 0.851% of 16) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99992) BD ( 1) C 1 - O 2 ( 35.49%) 0.5958* C 1 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.9983 -0.0431 0.0000 0.0392 0.0000 0.0000 0.0000 ( 64.51%) 0.8032* O 2 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.35%) 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9982 -0.0099 0.0000 -0.0592 0.0000 0.0000 0.0000 2. (1.99987) BD ( 2) C 1 - O 2 ( 33.67%) 0.5803* C 1 s( 32.16%)p 2.10( 67.70%)d 0.00( 0.13%) 0.0001 0.5626 -0.0711 -0.0045 0.8178 0.0904 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0338 -0.0140 ( 66.33%) 0.8144* O 2 s( 40.87%)p 1.44( 58.67%)d 0.01( 0.46%) 0.0000 0.6386 -0.0307 -0.0001 -0.7658 0.0138 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0604 -0.0308 3. (1.99535) BD ( 1) C 1 - H 3 ( 58.56%) 0.7652* C 1 s( 34.03%)p 1.94( 65.90%)d 0.00( 0.06%) 0.0000 0.5831 0.0195 0.0011 -0.3993 0.0015 0.7067 -0.0096 0.0000 0.0000 -0.0215 0.0000 0.0000 -0.0100 -0.0090 ( 41.44%) 0.6437* H 3 s( 99.94%)p 0.00( 0.06%) 0.9996 0.0123 0.0118 -0.0210 0.0000 4. (1.99535) BD ( 1) C 1 - H 4 ( 58.56%) 0.7652* C 1 s( 34.03%)p 1.94( 65.90%)d 0.00( 0.06%) 0.0000 0.5831 0.0195 0.0011 -0.3993 0.0015 -0.7067 0.0096 0.0000 0.0000 0.0215 0.0000 0.0000 -0.0100 -0.0090 ( 41.44%) 0.6437* H 4 s( 99.94%)p 0.00( 0.06%) 0.9996 0.0123 0.0118 0.0210 0.0000 5. (1.99972) CR ( 1) C 1 s(100.00%) 1.0000 -0.0001 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 6. (1.99983) CR ( 1) O 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.98777) LP ( 1) O 2 s( 59.17%)p 0.69( 40.77%)d 0.00( 0.06%) -0.0003 0.7690 0.0170 0.0001 0.6385 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0190 0.0140 8. (1.88597) LP ( 2) O 2 s( 0.00%)p 1.00( 99.78%)d 0.00( 0.22%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9988 0.0135 0.0000 0.0000 -0.0474 0.0000 0.0000 0.0000 0.0000 9. (0.00907) RY*( 1) C 1 s( 28.45%)p 2.51( 71.34%)d 0.01( 0.21%) 0.0000 0.0532 0.5277 -0.0563 0.0997 -0.8387 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0377 -0.0254 10. (0.00273) RY*( 2) C 1 s( 0.00%)p 1.00( 0.09%)d99.99( 99.91%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0305 0.0012 0.0000 0.0000 0.9995 0.0000 0.0000 0.0000 0.0000 11. (0.00001) RY*( 3) C 1 s( 71.28%)p 0.40( 28.69%)d 0.00( 0.03%) 12. (0.00001) RY*( 4) C 1 s( 5.64%)p 0.06( 0.32%)d16.68( 94.04%) 13. (0.00000) RY*( 5) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 14. (0.00000) RY*( 6) C 1 s( 94.34%)p 0.00( 0.00%)d 0.06( 5.66%) 15. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( 0.15%)d99.99( 99.85%) 16. (0.00000) RY*( 8) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 17. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 18. (0.00000) RY*(10) C 1 s( 0.06%)p 0.82( 0.04%)d99.99( 99.90%) 19. (0.00385) RY*( 1) O 2 s( 0.00%)p 1.00( 99.63%)d 0.00( 0.37%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0164 0.9980 0.0000 0.0000 -0.0607 0.0000 0.0000 0.0000 0.0000 20. (0.00037) RY*( 2) O 2 s( 20.74%)p 2.31( 47.97%)d 1.51( 31.29%) 0.0000 0.0241 0.4529 -0.0410 -0.0595 -0.6900 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5304 0.1778 21. (0.00000) RY*( 3) O 2 s( 69.78%)p 0.43( 30.22%)d 0.00( 0.00%) 22. (0.00000) RY*( 4) O 2 s( 99.87%)p 0.00( 0.08%)d 0.00( 0.05%) 23. (0.00000) RY*( 5) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 24. (0.00000) RY*( 6) O 2 s( 0.00%)p 1.00( 0.59%)d99.99( 99.41%) 25. (0.00000) RY*( 7) O 2 s( 0.00%)p 1.00( 0.35%)d99.99( 99.65%) 26. (0.00000) RY*( 8) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00001) RY*( 9) O 2 s( 8.88%)p 2.33( 20.65%)d 7.94( 70.48%) 28. (0.00000) RY*(10) O 2 s( 0.69%)p 2.38( 1.65%)d99.99( 97.66%) 29. (0.00336) RY*( 1) H 3 s( 98.99%)p 0.01( 1.01%) -0.0107 0.9949 0.0364 0.0938 0.0000 30. (0.00004) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 31. (0.00003) RY*( 3) H 3 s( 0.92%)p99.99( 99.08%) 32. (0.00003) RY*( 4) H 3 s( 0.15%)p99.99( 99.85%) 33. (0.00336) RY*( 1) H 4 s( 98.99%)p 0.01( 1.01%) -0.0107 0.9949 0.0364 -0.0938 0.0000 34. (0.00004) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 35. (0.00003) RY*( 3) H 4 s( 0.92%)p99.99( 99.08%) 36. (0.00003) RY*( 4) H 4 s( 0.15%)p99.99( 99.85%) 37. (0.00000) BD*( 1) C 1 - O 2 ( 64.51%) 0.8032* C 1 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) ( 35.49%) -0.5958* O 2 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.35%) 38. (0.00000) BD*( 2) C 1 - O 2 ( 66.33%) 0.8144* C 1 s( 32.16%)p 2.10( 67.70%)d 0.00( 0.13%) ( 33.67%) -0.5803* O 2 s( 40.87%)p 1.44( 58.67%)d 0.01( 0.46%) 39. (0.05663) BD*( 1) C 1 - H 3 ( 41.44%) 0.6437* C 1 s( 34.03%)p 1.94( 65.90%)d 0.00( 0.06%) 0.0000 -0.5831 -0.0195 -0.0011 0.3993 -0.0015 -0.7067 0.0096 0.0000 0.0000 0.0215 0.0000 0.0000 0.0100 0.0090 ( 58.56%) -0.7652* H 3 s( 99.94%)p 0.00( 0.06%) -0.9996 -0.0123 -0.0118 0.0210 0.0000 40. (0.05663) BD*( 1) C 1 - H 4 ( 41.44%) 0.6437* C 1 s( 34.03%)p 1.94( 65.90%)d 0.00( 0.06%) 0.0000 -0.5831 -0.0195 -0.0011 0.3993 -0.0015 0.7067 -0.0096 0.0000 0.0000 -0.0215 0.0000 0.0000 0.0100 0.0090 ( 58.56%) -0.7652* H 4 s( 99.94%)p 0.00( 0.06%) -0.9996 -0.0123 -0.0118 -0.0210 0.0000 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 - O 2 90.0 0.0 0.0 0.0 90.0 0.0 0.0 90.0 3. BD ( 1) C 1 - H 3 90.0 122.4 90.0 119.7 2.7 -- -- -- 4. BD ( 1) C 1 - H 4 90.0 237.6 90.0 240.3 2.7 -- -- -- 7. LP ( 1) O 2 -- -- 90.0 0.0 -- -- -- -- 8. LP ( 2) O 2 -- -- 90.0 90.0 -- -- -- -- 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 2. BD ( 2) C 1 - O 2 / 9. RY*( 1) C 1 1.00 1.73 0.037 3. BD ( 1) C 1 - H 3 / 19. RY*( 1) O 2 1.79 1.66 0.049 4. BD ( 1) C 1 - H 4 / 19. RY*( 1) O 2 1.79 1.66 0.049 5. CR ( 1) C 1 / 20. RY*( 2) O 2 0.69 11.55 0.080 6. CR ( 1) O 2 / 9. RY*( 1) C 1 4.52 19.56 0.266 7. LP ( 1) O 2 / 9. RY*( 1) C 1 9.81 1.36 0.103 7. LP ( 1) O 2 / 39. BD*( 1) C 1 - H 3 0.82 1.12 0.027 7. LP ( 1) O 2 / 40. BD*( 1) C 1 - H 4 0.82 1.12 0.027 8. LP ( 2) O 2 / 10. RY*( 2) C 1 2.01 3.09 0.072 8. LP ( 2) O 2 / 24. RY*( 6) O 2 0.70 2.21 0.036 8. LP ( 2) O 2 / 39. BD*( 1) C 1 - H 3 20.65 0.68 0.108 8. LP ( 2) O 2 / 40. BD*( 1) C 1 - H 4 20.65 0.68 0.108 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CH2O) 1. BD ( 1) C 1 - O 2 1.99992 -0.39913 2. BD ( 2) C 1 - O 2 1.99987 -1.08691 9(g) 3. BD ( 1) C 1 - H 3 1.99535 -0.56523 19(v) 4. BD ( 1) C 1 - H 4 1.99535 -0.56523 19(v) 5. CR ( 1) C 1 1.99972 -10.18123 20(v) 6. CR ( 1) O 2 1.99983 -18.91914 9(v) 7. LP ( 1) O 2 1.98777 -0.71575 9(v),39(v),40(v) 8. LP ( 2) O 2 1.88597 -0.28110 39(v),40(v),10(v),24(g) 9. RY*( 1) C 1 0.00907 0.64255 10. RY*( 2) C 1 0.00273 2.81207 11. RY*( 3) C 1 0.00001 1.03827 12. RY*( 4) C 1 0.00001 2.55592 13. RY*( 5) C 1 0.00000 0.50525 14. RY*( 6) C 1 0.00000 3.48653 15. RY*( 7) C 1 0.00000 2.24397 16. RY*( 8) C 1 0.00000 1.82182 17. RY*( 9) C 1 0.00000 0.66117 18. RY*( 10) C 1 0.00000 2.26776 19. RY*( 1) O 2 0.00385 1.09932 20. RY*( 2) O 2 0.00037 1.37247 21. RY*( 3) O 2 0.00000 1.11064 22. RY*( 4) O 2 0.00000 3.43454 23. RY*( 5) O 2 0.00000 0.95529 24. RY*( 6) O 2 0.00000 1.92745 25. RY*( 7) O 2 0.00000 1.82598 26. RY*( 8) O 2 0.00000 1.77869 27. RY*( 9) O 2 0.00001 2.45127 28. RY*( 10) O 2 0.00000 1.94830 29. RY*( 1) H 3 0.00336 0.61281 30. RY*( 2) H 3 0.00004 2.16366 31. RY*( 3) H 3 0.00003 2.73824 32. RY*( 4) H 3 0.00003 2.54989 33. RY*( 1) H 4 0.00336 0.61282 34. RY*( 2) H 4 0.00004 2.16366 35. RY*( 3) H 4 0.00003 2.73825 36. RY*( 4) H 4 0.00003 2.54987 37. BD*( 1) C 1 - O 2 0.00000 -0.01170 38. BD*( 2) C 1 - O 2 0.00000 0.60575 39. BD*( 1) C 1 - H 3 0.05663 0.40118 40. BD*( 1) C 1 - H 4 0.05663 0.40118 ------------------------------- Total Lewis 15.86377 ( 99.1485%) Valence non-Lewis 0.11326 ( 0.7079%) Rydberg non-Lewis 0.02297 ( 0.1436%) ------------------------------- Total unit 1 16.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-146|FOpt|RB3LYP|6-31G(d,p)|C1H2O1|IM915|23- Mar-2017|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=gri d=ultrafine pop=(full,nbo)||methanal||0,1|C,-1.3317568011,0.9851325714 ,0.0000178836|O,-0.1251267362,0.9851262846,-0.0000137522|H,-1.92662745 92,1.922799931,-0.0000020319|H,-1.9266216835,0.0474616221,0.0000369005 ||Version=EM64W-G09RevD.01|State=1-A|HF=-114.5031994|RMSD=1.384e-009|R MSF=1.673e-005|Dipole=-0.8586504,0.0000054,0.0000185|Quadrupole=-0.245 6408,0.0835368,0.162104,-0.0000096,0.0000144,0.0000016|PG=C01 [X(C1H2O 1)]||@ SOME PHYSICISTS WOULD PREFER TO COME BACK TO THE IDEA OF AN OBJECTIVE REAL WORLD WHOSE SMALLEST PARTS EXIST OBJECTIVELY IN THE SAME SENSE AS STONES OR TREES EXIST INDEPENDENTLY OF WHETHER WE OBSERVE THEM. THIS, HOWEVER, IS IMPOSSIBLE. -- WERNER HEISENBERG Job cpu time: 0 days 0 hours 0 minutes 32.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 23 10:32:11 2017. 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: "\\icnas4.cc.ic.ac.uk\im915\1styearlab\I_Merritt_01096773_optf_pop_methanal.chk" -------- methanal -------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.3317568011,0.9851325714,0.0000178836 O,0,-0.1251267362,0.9851262846,-0.0000137522 H,0,-1.9266274592,1.922799931,-0.0000020319 H,0,-1.9266216835,0.0474616221,0.0000369005 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2066 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1104 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.1104 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 122.392 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 122.391 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 115.217 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) -179.9982 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 -1.331757 0.985133 0.000018 2 8 0 -0.125127 0.985126 -0.000014 3 1 0 -1.926627 1.922800 -0.000002 4 1 0 -1.926622 0.047462 0.000037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 O 1.206630 0.000000 3 H 1.110446 2.030920 0.000000 4 H 1.110446 2.030911 1.875338 0.000000 Stoichiometry CH2O Framework group C1[X(CH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.528957 0.000000 0.000016 2 8 0 0.677674 0.000001 -0.000016 3 1 0 -1.123833 0.937664 -0.000004 4 1 0 -1.123816 -0.937674 0.000035 --------------------------------------------------------------------- Rotational constants (GHZ): 285.1693184 38.6269282 34.0189700 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 70 primitive gaussians, 40 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 31.2204683367 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 40 RedAO= T EigKep= 8.48D-03 NBF= 40 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\im915\1styearlab\I_Merritt_01096773_optf_pop_methanal.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=1223516. 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) = -114.503199362 A.U. after 1 cycles NFock= 1 Conv=0.52D-09 -V/T= 2.0090 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 8 NBE= 8 NFC= 0 NFV= 0 NROrb= 40 NOA= 8 NOB= 8 NVA= 32 NVB= 32 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 canonical form, NReq=1197996. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 12 vectors produced by pass 0 Test12= 1.71D-15 6.67D-09 XBig12= 1.72D+01 3.16D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 1.71D-15 6.67D-09 XBig12= 4.73D+00 8.09D-01. 12 vectors produced by pass 2 Test12= 1.71D-15 6.67D-09 XBig12= 2.18D-02 5.21D-02. 12 vectors produced by pass 3 Test12= 1.71D-15 6.67D-09 XBig12= 3.55D-05 1.71D-03. 12 vectors produced by pass 4 Test12= 1.71D-15 6.67D-09 XBig12= 3.10D-08 5.85D-05. 7 vectors produced by pass 5 Test12= 1.71D-15 6.67D-09 XBig12= 6.75D-11 3.33D-06. 1 vectors produced by pass 6 Test12= 1.71D-15 6.67D-09 XBig12= 6.59D-14 9.10D-08. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 68 with 12 vectors. Isotropic polarizability for W= 0.000000 13.26 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 (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17002 -10.28948 -1.06092 -0.63679 -0.49434 Alpha occ. eigenvalues -- -0.44942 -0.39923 -0.26815 Alpha virt. eigenvalues -- -0.04305 0.10138 0.18197 0.21799 0.50674 Alpha virt. eigenvalues -- 0.61959 0.62370 0.68751 0.80131 0.82922 Alpha virt. eigenvalues -- 0.87942 0.95785 1.05736 1.36814 1.37528 Alpha virt. eigenvalues -- 1.46698 1.66706 1.80087 1.81203 1.98029 Alpha virt. eigenvalues -- 2.01272 2.10165 2.23924 2.52112 2.61767 Alpha virt. eigenvalues -- 2.70337 2.81150 2.92274 3.24828 3.48605 Alpha virt. eigenvalues -- 3.71693 4.24661 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17002 -10.28948 -1.06092 -0.63679 -0.49434 1 1 C 1S 0.00003 0.99277 -0.11683 -0.16439 0.00000 2 2S 0.00055 0.04852 0.22785 0.34690 0.00000 3 2PX -0.00008 0.00092 0.19032 -0.21806 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.43996 5 2PZ 0.00000 0.00000 -0.00001 0.00000 -0.00001 6 3S -0.00254 -0.00747 0.08270 0.31015 0.00000 7 3PX -0.00193 0.00179 -0.01620 -0.08319 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.15160 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00084 -0.00848 0.02354 -0.02011 0.00000 11 4YY 0.00002 -0.00940 -0.02375 0.00596 0.00000 12 4ZZ 0.00000 -0.00989 -0.01961 -0.01214 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 -0.00303 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 O 1S 0.99282 -0.00021 -0.19661 0.08717 0.00000 17 2S 0.02597 0.00020 0.43399 -0.20075 0.00000 18 2PX -0.00123 0.00004 -0.16585 -0.10263 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.28786 20 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 21 3S 0.01212 -0.00169 0.37873 -0.24579 0.00000 22 3PX -0.00115 0.00175 -0.04989 -0.06067 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.15365 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00741 -0.00043 0.01168 0.01501 0.00000 26 4YY -0.00791 0.00011 -0.00949 0.00030 0.00000 27 4ZZ -0.00794 0.00026 -0.00432 -0.00230 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 -0.02241 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S 0.00005 -0.00046 0.02933 0.18281 0.19582 32 2S -0.00019 0.00206 -0.00487 0.07744 0.14388 33 3PX -0.00004 -0.00015 0.00512 0.00487 0.00687 34 3PY 0.00001 0.00015 -0.00469 -0.01243 -0.00493 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4 H 1S 0.00005 -0.00046 0.02933 0.18281 -0.19582 37 2S -0.00019 0.00206 -0.00487 0.07744 -0.14388 38 3PX -0.00004 -0.00015 0.00512 0.00487 -0.00687 39 3PY -0.00001 -0.00015 0.00469 0.01243 -0.00493 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O V V Eigenvalues -- -0.44942 -0.39923 -0.26815 -0.04305 0.10138 1 1 C 1S 0.02929 0.00000 0.00000 0.00000 -0.13222 2 2S -0.08569 0.00000 0.00000 0.00000 0.22445 3 2PX -0.36147 0.00000 0.00000 0.00001 -0.24603 4 2PY 0.00000 0.00001 -0.14960 0.00001 0.00000 5 2PZ 0.00000 0.35970 0.00000 0.49544 0.00000 6 3S -0.02535 0.00000 0.00000 0.00002 1.83583 7 3PX -0.07759 0.00000 0.00000 0.00001 -0.61824 8 3PY 0.00000 0.00000 0.03428 0.00001 0.00000 9 3PZ 0.00000 0.20599 0.00000 0.57457 -0.00001 10 4XX -0.00714 0.00000 0.00000 0.00000 -0.01493 11 4YY 0.01871 0.00000 0.00000 0.00000 -0.02110 12 4ZZ 0.00660 0.00000 0.00000 0.00000 0.00058 13 4XY 0.00000 0.00000 0.05143 0.00000 0.00000 14 4XZ 0.00000 0.02862 0.00000 -0.03006 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 O 1S -0.08625 0.00000 0.00000 0.00000 0.00588 17 2S 0.17172 0.00000 0.00000 0.00000 -0.01990 18 2PX 0.52237 0.00002 0.00000 -0.00001 0.08182 19 2PY 0.00000 0.00001 0.58413 -0.00001 0.00000 20 2PZ -0.00002 0.50902 -0.00001 -0.44169 0.00000 21 3S 0.40471 0.00000 0.00000 0.00000 0.00691 22 3PX 0.25994 0.00001 0.00000 -0.00001 0.08218 23 3PY 0.00000 0.00001 0.41743 -0.00001 0.00000 24 3PZ -0.00001 0.31459 -0.00001 -0.46185 0.00001 25 4XX -0.03715 0.00000 0.00000 0.00000 0.00336 26 4YY -0.00323 0.00000 0.00000 0.00000 -0.00797 27 4ZZ -0.00097 0.00000 0.00000 0.00000 0.00438 28 4XY 0.00000 0.00000 -0.01856 0.00000 0.00000 29 4XZ 0.00000 -0.03330 0.00000 0.00104 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S 0.08121 0.00000 -0.18362 0.00000 -0.09245 32 2S 0.08327 0.00000 -0.28774 -0.00001 -1.34418 33 3PX -0.00292 0.00000 -0.00156 0.00000 0.00091 34 3PY -0.00367 0.00000 0.00245 0.00000 -0.00941 35 3PZ 0.00000 0.00638 0.00000 0.01836 0.00000 36 4 H 1S 0.08121 0.00000 0.18363 0.00000 -0.09245 37 2S 0.08327 0.00000 0.28774 -0.00001 -1.34417 38 3PX -0.00292 0.00000 0.00156 0.00000 0.00091 39 3PY 0.00367 0.00000 0.00245 0.00000 0.00941 40 3PZ 0.00000 0.00638 0.00000 0.01836 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.18197 0.21799 0.50674 0.61959 0.62370 1 1 C 1S 0.00000 0.04878 0.00000 -0.00001 -0.07906 2 2S 0.00000 -0.00817 -0.00001 -0.00003 -0.44967 3 2PX 0.00000 -0.12415 -0.00002 0.00004 0.61489 4 2PY 0.53736 0.00002 -0.00002 -0.73266 0.00006 5 2PZ -0.00001 0.00000 -1.02659 0.00002 -0.00001 6 3S 0.00004 -1.58951 0.00000 0.00009 1.53749 7 3PX 0.00005 -1.96616 0.00003 -0.00010 -1.03400 8 3PY 1.32146 0.00005 0.00002 2.28833 -0.00017 9 3PZ -0.00003 0.00005 1.16957 -0.00005 0.00001 10 4XX 0.00000 0.01454 0.00000 -0.00001 -0.12366 11 4YY 0.00000 -0.02158 0.00000 -0.00001 -0.16510 12 4ZZ 0.00000 -0.01045 0.00000 0.00001 0.09401 13 4XY 0.00163 0.00000 0.00000 0.02804 0.00000 14 4XZ 0.00000 0.00000 -0.01925 0.00000 0.00001 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 16 2 O 1S 0.00000 -0.11182 0.00000 0.00000 0.02838 17 2S 0.00000 0.09003 0.00000 -0.00002 -0.29772 18 2PX 0.00001 -0.19289 0.00000 0.00001 0.16068 19 2PY -0.17993 -0.00001 0.00000 -0.36165 0.00002 20 2PZ 0.00000 0.00000 -0.03966 0.00001 0.00000 21 3S -0.00006 2.17216 0.00000 0.00005 0.37825 22 3PX 0.00003 -0.89037 0.00000 0.00000 0.21883 23 3PY -0.37595 -0.00001 0.00000 -0.20773 0.00002 24 3PZ 0.00001 0.00002 -0.12238 0.00000 0.00000 25 4XX 0.00000 -0.00327 0.00000 0.00000 0.00444 26 4YY 0.00000 -0.07681 0.00000 -0.00001 -0.09898 27 4ZZ 0.00000 -0.07391 0.00000 0.00000 -0.05837 28 4XY -0.00989 0.00000 0.00000 0.02624 0.00000 29 4XZ 0.00000 0.00000 0.07302 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S -0.01666 0.01174 0.00000 -0.30665 -0.56044 32 2S -1.54674 -0.20152 0.00001 -0.97035 -0.24112 33 3PX 0.01045 -0.01454 0.00000 0.00540 -0.01572 34 3PY -0.00459 -0.01126 0.00000 0.05562 -0.01138 35 3PZ 0.00000 0.00000 -0.00391 0.00000 0.00000 36 4 H 1S 0.01666 0.01174 0.00000 0.30658 -0.56047 37 2S 1.54676 -0.20139 0.00001 0.97031 -0.24127 38 3PX -0.01045 -0.01455 0.00000 -0.00540 -0.01572 39 3PY -0.00459 0.01125 0.00000 0.05562 0.01137 40 3PZ 0.00000 0.00000 -0.00391 0.00000 0.00000 16 17 18 19 20 V V V V V Eigenvalues -- 0.68751 0.80131 0.82922 0.87942 0.95785 1 1 C 1S -0.02943 0.00000 0.06339 -0.00313 0.00000 2 2S 0.82875 0.00000 -0.49977 -1.44731 -0.00001 3 2PX 0.79601 -0.00003 0.43541 0.22452 0.00000 4 2PY 0.00001 0.65695 0.00002 0.00000 0.00000 5 2PZ -0.00002 -0.00001 -0.00001 0.00000 0.06715 6 3S -0.82446 -0.00006 1.93029 2.78535 0.00003 7 3PX -0.51412 0.00003 -0.35739 -0.55672 -0.00002 8 3PY -0.00001 -1.19360 -0.00004 -0.00001 -0.00001 9 3PZ 0.00002 0.00002 0.00000 0.00000 -0.46468 10 4XX -0.12037 -0.00001 0.21080 -0.17628 0.00000 11 4YY 0.20250 0.00000 0.02457 0.06889 0.00000 12 4ZZ 0.03389 0.00000 -0.13153 -0.06711 0.00000 13 4XY 0.00000 0.22535 0.00001 0.00000 0.00000 14 4XZ 0.00001 0.00000 -0.00001 0.00001 -0.02405 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.03981 0.00000 0.00633 0.00268 0.00000 17 2S -0.03683 0.00002 -0.39742 0.40004 0.00000 18 2PX 0.40956 0.00002 -0.61302 0.31160 -0.00002 19 2PY 0.00000 -0.19620 -0.00001 0.00000 -0.00002 20 2PZ -0.00001 0.00000 0.00002 0.00000 -0.94827 21 3S 0.07351 -0.00001 0.23520 -0.85988 0.00000 22 3PX 0.17269 -0.00005 1.14463 -0.49931 0.00003 23 3PY 0.00000 0.17643 0.00001 0.00000 0.00003 24 3PZ 0.00000 0.00000 -0.00003 0.00001 1.24364 25 4XX 0.21494 0.00001 -0.23907 0.12908 0.00000 26 4YY -0.02458 0.00001 -0.13667 0.14359 0.00000 27 4ZZ -0.04892 0.00001 -0.12363 0.17992 0.00000 28 4XY 0.00000 -0.10523 0.00000 0.00000 0.00000 29 4XZ -0.00001 0.00000 0.00000 0.00000 0.02761 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S 0.31769 -0.72683 0.35804 0.37525 0.00000 32 2S -0.13856 1.41774 -0.87082 -1.20193 -0.00001 33 3PX 0.02630 0.06842 -0.04977 -0.00970 0.00000 34 3PY 0.04417 -0.03722 0.04162 0.06913 0.00000 35 3PZ 0.00000 0.00000 0.00000 0.00000 -0.03171 36 4 H 1S 0.31770 0.72681 0.35809 0.37524 0.00000 37 2S -0.13859 -1.41769 -0.87091 -1.20193 -0.00001 38 3PX 0.02630 -0.06841 -0.04977 -0.00969 0.00000 39 3PY -0.04417 -0.03722 -0.04162 -0.06913 0.00000 40 3PZ 0.00000 0.00000 0.00000 0.00000 -0.03171 21 22 23 24 25 V V V V V Eigenvalues -- 1.05736 1.36814 1.37528 1.46698 1.66706 1 1 C 1S 0.00000 0.00000 -0.02894 0.00000 -0.02262 2 2S 0.00000 0.00000 -0.04143 0.00001 -0.24264 3 2PX 0.00000 0.00000 -0.14704 0.00000 0.03265 4 2PY -0.25245 0.00001 0.00000 0.00000 0.00000 5 2PZ 0.00001 0.00000 0.00000 -0.18037 0.00000 6 3S 0.00002 0.00000 -2.70859 -0.00002 0.93931 7 3PX -0.00002 0.00000 -1.68635 0.00002 -0.21338 8 3PY 1.59809 -0.00003 0.00002 0.00000 0.00000 9 3PZ -0.00003 0.00000 0.00004 0.23491 0.00000 10 4XX 0.00000 0.00000 -0.19214 0.00003 -0.01562 11 4YY 0.00000 0.00003 0.21701 -0.00002 0.40176 12 4ZZ 0.00000 -0.00003 -0.03823 -0.00001 -0.48355 13 4XY 0.16678 0.00000 0.00000 0.00001 -0.00001 14 4XZ 0.00000 -0.00001 0.00001 0.63849 0.00000 15 4YZ 0.00001 0.71287 -0.00001 0.00001 -0.00002 16 2 O 1S 0.00000 0.00000 -0.09433 0.00000 0.00079 17 2S 0.00000 0.00000 -1.70806 0.00000 0.17938 18 2PX -0.00001 0.00000 0.31864 0.00000 -0.06439 19 2PY 0.83932 0.00000 0.00000 0.00000 0.00000 20 2PZ -0.00002 0.00000 -0.00001 -0.09940 0.00000 21 3S 0.00000 0.00000 5.13082 0.00000 -0.38885 22 3PX 0.00001 0.00000 -1.80584 -0.00001 0.19073 23 3PY -1.50508 0.00002 -0.00001 0.00000 0.00000 24 3PZ 0.00003 0.00000 0.00005 -0.19836 0.00000 25 4XX 0.00000 0.00000 -0.58297 -0.00002 0.06347 26 4YY 0.00000 0.00001 -0.31573 -0.00001 0.66116 27 4ZZ 0.00000 -0.00001 -0.39731 0.00003 -0.65111 28 4XY -0.11281 0.00002 0.00000 -0.00001 0.00001 29 4XZ 0.00000 0.00000 0.00000 -0.49759 -0.00003 30 4YZ 0.00001 0.27772 0.00000 0.00000 -0.00003 31 3 H 1S -0.16074 0.00000 0.10738 0.00000 -0.29484 32 2S -0.65297 0.00002 -0.04056 0.00001 -0.17583 33 3PX 0.01454 0.00000 -0.01848 -0.00001 0.11774 34 3PY 0.02685 0.00000 -0.02992 -0.00001 -0.01317 35 3PZ 0.00000 0.29288 0.00000 -0.17384 0.00000 36 4 H 1S 0.16074 0.00000 0.10738 0.00000 -0.29483 37 2S 0.65296 -0.00002 -0.04053 0.00001 -0.17584 38 3PX -0.01454 0.00000 -0.01848 -0.00001 0.11774 39 3PY 0.02685 -0.00001 0.02992 0.00000 0.01316 40 3PZ 0.00000 -0.29288 0.00000 -0.17384 0.00000 26 27 28 29 30 V V V V V Eigenvalues -- 1.80087 1.81203 1.98029 2.01272 2.10165 1 1 C 1S 0.00000 0.00000 -0.01348 0.00000 0.06644 2 2S 0.00000 0.00000 0.13198 -0.00001 0.09221 3 2PX 0.00000 0.00000 0.09713 -0.00001 -0.19959 4 2PY 0.07843 0.00003 -0.00001 -0.19278 -0.00001 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00002 6 3S -0.00004 0.00000 0.14046 0.00000 -0.79309 7 3PX -0.00004 0.00000 0.82184 -0.00007 -0.52594 8 3PY 0.76574 0.00028 0.00007 0.55827 0.00001 9 3PZ -0.00002 0.00000 -0.00001 -0.00001 0.00004 10 4XX -0.00001 0.00000 0.47160 -0.00003 -0.58987 11 4YY 0.00001 0.00000 -0.55019 0.00004 -0.00072 12 4ZZ 0.00001 0.00000 0.15931 -0.00003 0.94084 13 4XY -0.45415 -0.00016 -0.00003 -0.24933 -0.00001 14 4XZ 0.00001 0.00000 -0.00001 0.00001 0.00004 15 4YZ 0.00004 -0.12067 0.00002 0.00000 0.00002 16 2 O 1S 0.00000 0.00000 0.02204 0.00000 -0.00833 17 2S -0.00001 0.00000 -0.08946 0.00001 0.12217 18 2PX -0.00001 0.00000 0.35157 -0.00002 -0.42614 19 2PY 0.26998 0.00010 0.00001 0.00861 0.00000 20 2PZ -0.00001 0.00000 0.00000 0.00000 0.00002 21 3S 0.00007 0.00000 -0.71627 0.00006 0.63446 22 3PX -0.00002 0.00000 0.04217 0.00000 -0.02487 23 3PY -0.44955 -0.00016 -0.00002 -0.05516 0.00000 24 3PZ 0.00001 0.00000 -0.00001 0.00000 -0.00002 25 4XX -0.00001 0.00000 0.02216 0.00000 -0.08189 26 4YY -0.00002 0.00003 0.41049 -0.00004 0.48064 27 4ZZ 0.00002 -0.00003 -0.46768 0.00004 -0.21291 28 4XY 0.62501 0.00025 -0.00002 -0.42691 -0.00001 29 4XZ -0.00001 0.00000 0.00000 0.00001 0.00002 30 4YZ -0.00035 0.92540 -0.00002 0.00001 -0.00002 31 3 H 1S -0.50828 -0.00018 0.27551 -0.17116 0.13873 32 2S -0.04573 -0.00002 0.04571 -0.19367 -0.06480 33 3PX 0.08465 0.00003 -0.40232 -0.47491 0.09111 34 3PY -0.18202 -0.00007 -0.06807 -0.41435 0.24438 35 3PZ 0.00009 -0.25537 0.00000 0.00001 -0.00005 36 4 H 1S 0.50827 0.00018 0.27556 0.17111 0.13873 37 2S 0.04573 0.00002 0.04574 0.19367 -0.06479 38 3PX -0.08463 -0.00003 -0.40225 0.47498 0.09113 39 3PY -0.18203 -0.00006 0.06799 -0.41435 -0.24439 40 3PZ -0.00008 0.25537 0.00000 0.00000 -0.00004 31 32 33 34 35 V V V V V Eigenvalues -- 2.23924 2.52112 2.61767 2.70337 2.81150 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 -0.09630 2 2S 0.00000 0.00000 0.00000 0.00000 -0.33666 3 2PX -0.00001 0.00000 0.00002 -0.00001 -0.75327 4 2PY 0.00000 0.00002 0.00000 0.52323 0.00000 5 2PZ -0.23229 0.00000 0.19497 -0.00001 0.00002 6 3S -0.00001 0.00000 0.00000 0.00000 -0.26095 7 3PX -0.00002 0.00000 0.00003 0.00000 -0.88598 8 3PY -0.00001 0.00004 0.00000 1.03832 0.00001 9 3PZ -0.41251 0.00000 0.10807 -0.00002 0.00002 10 4XX -0.00003 0.00000 0.00001 -0.00001 0.27669 11 4YY -0.00001 0.00003 0.00001 0.00001 -0.26589 12 4ZZ 0.00007 -0.00003 -0.00002 0.00001 -0.25418 13 4XY 0.00000 0.00003 0.00002 0.44044 0.00001 14 4XZ -0.11269 0.00002 1.01238 -0.00001 0.00003 15 4YZ 0.00000 0.78542 -0.00002 -0.00006 0.00000 16 2 O 1S 0.00000 0.00000 0.00000 0.00000 -0.00477 17 2S 0.00001 0.00000 0.00003 0.00001 -0.78033 18 2PX -0.00002 0.00000 -0.00002 -0.00001 0.16579 19 2PY 0.00000 0.00000 0.00000 0.03421 0.00000 20 2PZ -0.09710 0.00000 -0.04318 0.00000 -0.00001 21 3S 0.00000 0.00000 -0.00005 0.00000 1.89047 22 3PX 0.00002 0.00000 0.00002 0.00001 -1.03431 23 3PY 0.00001 -0.00002 -0.00001 -0.55595 -0.00001 24 3PZ 0.35793 -0.00001 -0.36432 0.00001 0.00001 25 4XX -0.00003 0.00000 0.00003 0.00000 0.63989 26 4YY 0.00003 -0.00001 0.00001 0.00000 -0.27806 27 4ZZ 0.00001 0.00001 -0.00003 0.00000 -0.31071 28 4XY -0.00001 0.00003 0.00002 0.78602 0.00001 29 4XZ -0.57029 0.00002 0.89858 -0.00002 0.00001 30 4YZ 0.00000 -0.28992 0.00001 -0.00001 0.00000 31 3 H 1S 0.00001 0.00000 0.00000 -0.07626 -0.05950 32 2S -0.00001 -0.00003 0.00001 -0.71549 -0.36933 33 3PX 0.00001 -0.00003 0.00000 -0.58166 0.26920 34 3PY 0.00004 -0.00001 -0.00001 0.19870 0.60211 35 3PZ 0.65830 -0.64068 0.33399 0.00003 -0.00001 36 4 H 1S 0.00001 0.00000 0.00000 0.07626 -0.05949 37 2S -0.00001 0.00003 0.00001 0.71549 -0.36931 38 3PX 0.00001 0.00003 0.00000 0.58164 0.26922 39 3PY -0.00001 0.00002 0.00003 0.19872 -0.60210 40 3PZ 0.65828 0.64071 0.33395 -0.00004 0.00001 36 37 38 39 40 V V V V V Eigenvalues -- 2.92274 3.24828 3.48605 3.71693 4.24661 1 1 C 1S -0.02921 -0.12910 0.00000 0.02202 -0.45718 2 2S -1.19401 1.10893 -0.00003 -0.34295 2.75007 3 2PX -1.19567 -0.21689 0.00000 0.08319 -0.14364 4 2PY 0.00000 -0.00001 -0.69481 0.00000 0.00000 5 2PZ 0.00003 -0.00001 0.00001 0.00000 0.00001 6 3S -1.17413 1.52600 -0.00001 -2.02666 0.45960 7 3PX -0.42112 0.07130 0.00001 -1.18920 -0.47745 8 3PY -0.00001 -0.00002 -0.23422 0.00001 0.00000 9 3PZ 0.00001 -0.00001 0.00000 0.00003 0.00001 10 4XX -0.98875 -0.46475 -0.00001 0.36875 -2.19358 11 4YY 0.58452 0.59456 0.00003 -0.01336 -2.17618 12 4ZZ 0.38544 -0.85138 0.00002 0.23716 -1.51615 13 4XY -0.00001 0.00000 1.39372 0.00001 0.00001 14 4XZ 0.00003 0.00000 -0.00003 0.00000 0.00001 15 4YZ 0.00000 -0.00003 -0.00001 0.00001 0.00002 16 2 O 1S -0.05317 -0.01759 0.00000 -0.51874 -0.05825 17 2S -0.30933 0.50348 0.00000 -0.21340 -0.08954 18 2PX -0.42642 -0.14347 -0.00001 0.31494 -0.22661 19 2PY 0.00000 0.00000 -0.09886 0.00000 0.00000 20 2PZ 0.00001 0.00000 0.00000 -0.00001 0.00001 21 3S 2.15007 -0.91754 -0.00002 5.54759 1.20463 22 3PX -1.39729 0.55353 0.00000 -1.15276 -0.70588 23 3PY 0.00000 0.00001 -0.17030 0.00000 -0.00001 24 3PZ 0.00004 -0.00001 0.00000 0.00003 0.00002 25 4XX 1.33876 -0.30367 0.00002 -1.56687 0.26564 26 4YY -0.65649 -0.08811 0.00001 -1.76262 -0.20269 27 4ZZ -0.60193 0.16516 0.00001 -1.80109 -0.32566 28 4XY -0.00001 -0.00001 0.51517 0.00000 0.00001 29 4XZ -0.00007 0.00002 -0.00001 -0.00001 -0.00002 30 4YZ 0.00000 0.00001 -0.00002 0.00000 0.00000 31 3 H 1S 0.00375 -0.45443 0.61335 0.10739 0.39803 32 2S 0.08670 -0.43314 0.24907 -0.01372 -0.24982 33 3PX -0.24702 -0.63222 0.34512 0.15110 0.26731 34 3PY -0.18356 0.58272 -0.83069 0.04964 -0.34570 35 3PZ 0.00001 -0.00001 0.00002 0.00000 0.00001 36 4 H 1S 0.00375 -0.45445 -0.61335 0.10739 0.39802 37 2S 0.08669 -0.43316 -0.24906 -0.01371 -0.24982 38 3PX -0.24703 -0.63222 -0.34510 0.15110 0.26730 39 3PY 0.18356 -0.58274 -0.83069 -0.04964 0.34569 40 3PZ 0.00000 0.00001 0.00001 0.00000 -0.00001 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05426 2 2S -0.07597 0.36390 3 2PX 0.00787 -0.00252 0.42887 4 2PY 0.00000 0.00000 0.00000 0.43189 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.25877 6 3S -0.13761 0.25648 -0.08547 0.00000 0.00000 7 3PX 0.03015 -0.05163 0.08621 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.12314 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.14819 10 4XX -0.01615 -0.00283 0.02288 0.00000 0.00000 11 4YY -0.01397 -0.01080 -0.02519 0.00000 0.00000 12 4ZZ -0.01067 -0.01945 -0.00696 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 -0.01805 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.02059 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.01188 -0.01326 -0.05065 0.00000 0.00000 17 2S -0.02494 0.02911 0.12860 0.00000 0.00000 18 2PX 0.10317 -0.23630 -0.39601 0.00000 0.00002 19 2PY 0.00000 0.00000 0.00000 0.07852 0.00001 20 2PZ 0.00000 0.00001 0.00002 0.00001 0.36619 21 3S 0.01267 -0.06746 -0.04123 0.00000 0.00000 22 3PX 0.05031 -0.10921 -0.18045 0.00000 0.00001 23 3PY 0.00000 0.00000 0.00000 0.01030 0.00000 24 3PZ 0.00000 0.00000 0.00001 0.00000 0.22631 25 4XX -0.01070 0.02205 0.02476 0.00000 0.00000 26 4YY 0.00214 -0.00356 -0.00141 0.00000 0.00000 27 4ZZ 0.00222 -0.00338 0.00007 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 -0.01416 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 -0.02395 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S -0.06312 0.12624 -0.12728 0.22725 0.00000 32 2S -0.01536 0.03744 -0.09582 0.21270 0.00000 33 3PX -0.00327 0.00620 0.00194 0.00651 0.00000 34 3PY 0.00526 -0.01012 0.00629 -0.00507 0.00000 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00459 36 4 H 1S -0.06312 0.12624 -0.12728 -0.22725 0.00001 37 2S -0.01536 0.03744 -0.09582 -0.21270 0.00001 38 3PX -0.00327 0.00620 0.00194 -0.00651 0.00000 39 3PY -0.00526 0.01012 -0.00629 -0.00507 0.00000 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00459 6 7 8 9 10 6 3S 0.20747 7 3PX -0.05037 0.02642 8 3PY 0.00000 0.00000 0.04831 9 3PZ 0.00000 0.00000 0.00000 0.08486 10 4XX -0.00809 0.00366 0.00000 0.00000 0.00216 11 4YY -0.00104 -0.00316 0.00000 0.00000 -0.00147 12 4ZZ -0.01096 0.00160 0.00000 0.00000 -0.00036 13 4XY 0.00000 0.00000 0.00261 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.01179 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.02088 0.00141 0.00000 0.00000 -0.01320 17 2S -0.06158 -0.00741 0.00000 0.00000 0.02601 18 2PX -0.11757 -0.05861 0.00000 0.00001 -0.01114 19 2PY 0.00000 0.00000 0.12733 0.00000 0.00000 20 2PZ 0.00001 0.00001 0.00000 0.20971 0.00000 21 3S -0.11038 -0.03423 0.00000 0.00000 0.02194 22 3PX -0.05909 -0.02862 0.00000 0.00000 -0.00365 23 3PY 0.00000 0.00000 0.07521 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.12960 0.00000 25 4XX 0.01317 0.00292 0.00000 0.00000 0.00050 26 4YY -0.00118 0.00079 0.00000 0.00000 -0.00040 27 4ZZ -0.00205 0.00071 0.00000 0.00000 -0.00009 28 4XY 0.00000 0.00000 -0.00807 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.01372 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S 0.11414 -0.04397 0.04678 0.00000 -0.00712 32 2S 0.04298 -0.02564 0.02389 0.00000 -0.00457 33 3PX 0.00402 -0.00052 0.00198 0.00000 0.00009 34 3PY -0.00830 0.00279 -0.00133 0.00000 0.00033 35 3PZ 0.00000 0.00000 0.00000 0.00263 0.00000 36 4 H 1S 0.11414 -0.04397 -0.04678 0.00000 -0.00712 37 2S 0.04298 -0.02564 -0.02390 0.00000 -0.00457 38 3PX 0.00402 -0.00052 -0.00198 0.00000 0.00009 39 3PY 0.00830 -0.00279 -0.00133 0.00000 -0.00033 40 3PZ 0.00000 0.00000 0.00000 0.00263 0.00000 11 12 13 14 15 11 4YY 0.00208 12 4ZZ 0.00122 0.00135 13 4XY 0.00000 0.00000 0.00531 14 4XZ 0.00000 0.00000 0.00000 0.00164 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.00719 0.00447 0.00000 0.00000 0.00000 17 2S -0.01658 -0.00989 0.00000 0.00000 0.00000 18 2PX 0.02620 0.01589 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.05834 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.02914 0.00000 21 3S -0.00574 -0.00351 0.00000 0.00000 0.00000 22 3PX 0.01134 0.00683 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.04200 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.01801 0.00000 25 4XX -0.00176 -0.00130 0.00000 0.00000 0.00000 26 4YY 0.00033 0.00032 0.00000 0.00000 0.00000 27 4ZZ 0.00014 0.00021 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 -0.00177 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.00191 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S 0.00384 -0.00451 -0.02007 0.00000 0.00000 32 2S 0.00423 -0.00063 -0.03047 0.00000 0.00000 33 3PX -0.00029 -0.00035 -0.00020 0.00000 0.00000 34 3PY -0.00007 0.00043 0.00028 0.00000 0.00000 35 3PZ 0.00000 0.00000 0.00000 0.00037 0.00000 36 4 H 1S 0.00384 -0.00451 0.02007 0.00000 0.00000 37 2S 0.00423 -0.00063 0.03047 0.00000 0.00000 38 3PX -0.00029 -0.00035 0.00020 0.00000 0.00000 39 3PY 0.00007 -0.00043 0.00028 0.00000 0.00000 40 3PZ 0.00000 0.00000 0.00000 0.00037 0.00000 16 17 18 19 20 16 2 O 1S 2.07879 17 2S -0.18371 0.51762 18 2PX -0.04523 0.07659 0.62182 19 2PY 0.00000 0.00000 0.00000 0.84813 20 2PZ 0.00000 0.00000 0.00000 -0.00001 0.51820 21 3S -0.23752 0.56704 0.34762 0.00000 -0.00001 22 3PX -0.03809 0.07028 0.30058 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.57613 -0.00001 24 3PZ 0.00000 0.00000 0.00000 -0.00001 0.32026 25 4XX -0.01028 -0.00903 -0.04575 0.00000 0.00000 26 4YY -0.01136 -0.00988 -0.00027 0.00000 0.00000 27 4ZZ -0.01431 -0.00357 0.00091 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 -0.03459 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 -0.03390 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S 0.00642 -0.02004 0.03759 -0.10178 0.00000 32 2S 0.00067 -0.00673 0.07271 -0.25332 0.00000 33 3PX -0.00073 0.00148 -0.00575 0.00214 0.00000 34 3PY 0.00033 -0.00034 0.00027 0.00002 0.00000 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00650 36 4 H 1S 0.00642 -0.02004 0.03759 0.10178 0.00000 37 2S 0.00067 -0.00673 0.07271 0.25331 -0.00001 38 3PX -0.00073 0.00148 -0.00575 -0.00214 0.00000 39 3PY -0.00033 0.00034 -0.00027 0.00002 0.00000 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00650 21 22 23 24 25 21 3S 0.73559 22 3PX 0.20241 0.14749 23 3PY 0.00000 0.00000 0.39572 24 3PZ 0.00000 0.00000 0.00000 0.19793 25 4XX -0.02878 -0.02229 0.00000 0.00000 0.00359 26 4YY -0.01014 -0.00075 0.00000 0.00000 0.00014 27 4ZZ -0.00312 0.00022 0.00000 0.00000 0.00002 28 4XY 0.00000 0.00000 -0.02238 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.02095 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S -0.00191 0.01711 -0.09313 0.00000 0.00014 32 2S 0.02563 0.03439 -0.19601 0.00000 -0.00398 33 3PX -0.00088 -0.00262 0.00081 0.00000 0.00048 34 3PY -0.00041 0.00007 0.00053 0.00000 -0.00021 35 3PZ 0.00000 0.00000 0.00000 0.00401 0.00000 36 4 H 1S -0.00191 0.01711 0.09313 0.00000 0.00014 37 2S 0.02563 0.03439 0.19601 0.00000 -0.00398 38 3PX -0.00088 -0.00262 -0.00081 0.00000 0.00048 39 3PY 0.00041 -0.00007 0.00053 0.00000 0.00021 40 3PZ 0.00000 0.00000 0.00000 0.00401 0.00000 26 27 28 29 30 26 4YY 0.00033 27 4ZZ 0.00021 0.00018 28 4XY 0.00000 0.00000 0.00169 29 4XZ 0.00000 0.00000 0.00000 0.00222 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S -0.00097 -0.00125 -0.00196 0.00000 0.00000 32 2S -0.00039 -0.00047 0.00423 0.00000 0.00000 33 3PX -0.00007 -0.00006 -0.00025 0.00000 0.00000 34 3PY 0.00011 0.00010 0.00013 0.00000 0.00000 35 3PZ 0.00000 0.00000 0.00000 -0.00042 0.00000 36 4 H 1S -0.00097 -0.00125 0.00196 0.00000 0.00000 37 2S -0.00039 -0.00047 -0.00423 0.00000 0.00000 38 3PX -0.00007 -0.00006 0.00025 0.00000 0.00000 39 3PY -0.00011 -0.00010 0.00013 0.00000 0.00000 40 3PZ 0.00000 0.00000 0.00000 -0.00042 0.00000 31 32 33 34 35 31 3 H 1S 0.22588 32 2S 0.20357 0.23291 33 3PX 0.00487 0.00309 0.00022 34 3PY -0.00825 -0.00532 -0.00022 0.00044 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00008 36 4 H 1S -0.06238 -0.12047 -0.00166 -0.00259 0.00000 37 2S -0.12047 -0.18107 -0.00266 0.00034 0.00000 38 3PX -0.00166 -0.00265 0.00002 -0.00007 0.00000 39 3PY 0.00259 -0.00034 0.00007 -0.00032 0.00000 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00008 36 37 38 39 40 36 4 H 1S 0.22588 37 2S 0.20357 0.23291 38 3PX 0.00487 0.00309 0.00022 39 3PY 0.00825 0.00532 0.00022 0.00044 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00008 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05426 2 2S -0.01664 0.36390 3 2PX 0.00000 0.00000 0.42887 4 2PY 0.00000 0.00000 0.00000 0.43189 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.25877 6 3S -0.02536 0.20833 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.04912 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.07016 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.08443 10 4XX -0.00128 -0.00201 0.00000 0.00000 0.00000 11 4YY -0.00111 -0.00767 0.00000 0.00000 0.00000 12 4ZZ -0.00084 -0.01381 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 O 1S 0.00000 -0.00029 -0.00227 0.00000 0.00000 17 2S -0.00021 0.00509 0.03562 0.00000 0.00000 18 2PX -0.00209 0.04871 0.11068 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00719 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.03353 21 3S 0.00085 -0.02542 -0.01393 0.00000 0.00000 22 3PX -0.00759 0.06331 0.04876 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00294 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.06451 25 4XX -0.00108 0.00923 0.01135 0.00000 0.00000 26 4YY 0.00001 -0.00050 -0.00027 0.00000 0.00000 27 4ZZ 0.00001 -0.00047 0.00001 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00366 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00619 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S -0.00189 0.03295 0.02430 0.06839 0.00000 32 2S -0.00138 0.01748 0.01362 0.04764 0.00000 33 3PX -0.00007 0.00094 0.00000 0.00147 0.00000 34 3PY -0.00018 0.00242 0.00142 0.00108 0.00000 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00065 36 4 H 1S -0.00189 0.03295 0.02430 0.06839 0.00000 37 2S -0.00138 0.01748 0.01362 0.04764 0.00000 38 3PX -0.00007 0.00094 0.00000 0.00147 0.00000 39 3PY -0.00018 0.00242 0.00142 0.00108 0.00000 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00065 6 7 8 9 10 6 3S 0.20747 7 3PX 0.00000 0.02642 8 3PY 0.00000 0.00000 0.04831 9 3PZ 0.00000 0.00000 0.00000 0.08486 10 4XX -0.00510 0.00000 0.00000 0.00000 0.00216 11 4YY -0.00065 0.00000 0.00000 0.00000 -0.00049 12 4ZZ -0.00690 0.00000 0.00000 0.00000 -0.00012 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 O 1S 0.00106 0.00013 0.00000 0.00000 -0.00083 17 2S -0.01789 -0.00342 0.00000 0.00000 0.00928 18 2PX 0.01729 0.00481 0.00000 0.00000 0.00419 19 2PY 0.00000 0.00000 0.01999 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.03293 0.00000 21 3S -0.06174 -0.02207 0.00000 0.00000 0.00917 22 3PX 0.03012 0.00124 0.00000 0.00000 0.00163 23 3PY 0.00000 0.00000 0.04093 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.07054 0.00000 25 4XX 0.00525 0.00122 0.00000 0.00000 0.00025 26 4YY -0.00036 0.00037 0.00000 0.00000 -0.00009 27 4ZZ -0.00063 0.00033 0.00000 0.00000 -0.00002 28 4XY 0.00000 0.00000 0.00139 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00237 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S 0.04210 0.01209 0.02028 0.00000 -0.00146 32 2S 0.02988 0.00805 0.01182 0.00000 -0.00168 33 3PX 0.00037 -0.00007 0.00023 0.00000 0.00000 34 3PY 0.00121 0.00032 -0.00002 0.00000 -0.00008 35 3PZ 0.00000 0.00000 0.00000 0.00052 0.00000 36 4 H 1S 0.04210 0.01209 0.02028 0.00000 -0.00146 37 2S 0.02988 0.00805 0.01182 0.00000 -0.00168 38 3PX 0.00037 -0.00007 0.00023 0.00000 0.00000 39 3PY 0.00121 0.00032 -0.00002 0.00000 -0.00008 40 3PZ 0.00000 0.00000 0.00000 0.00052 0.00000 11 12 13 14 15 11 4YY 0.00208 12 4ZZ 0.00041 0.00135 13 4XY 0.00000 0.00000 0.00531 14 4XZ 0.00000 0.00000 0.00000 0.00164 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.00001 0.00000 0.00000 0.00000 0.00000 17 2S -0.00091 -0.00054 0.00000 0.00000 0.00000 18 2PX -0.00197 -0.00119 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.01048 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00524 0.00000 21 3S -0.00140 -0.00086 0.00000 0.00000 0.00000 22 3PX -0.00492 -0.00296 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.01065 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00456 0.00000 25 4XX -0.00038 -0.00028 0.00000 0.00000 0.00000 26 4YY 0.00004 0.00001 0.00000 0.00000 0.00000 27 4ZZ 0.00001 0.00003 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00070 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00075 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S 0.00133 -0.00050 0.00518 0.00000 0.00000 32 2S 0.00170 -0.00022 0.00196 0.00000 0.00000 33 3PX -0.00009 -0.00002 0.00001 0.00000 0.00000 34 3PY 0.00001 -0.00004 0.00008 0.00000 0.00000 35 3PZ 0.00000 0.00000 0.00000 -0.00005 0.00000 36 4 H 1S 0.00133 -0.00050 0.00518 0.00000 0.00000 37 2S 0.00170 -0.00022 0.00196 0.00000 0.00000 38 3PX -0.00009 -0.00002 0.00001 0.00000 0.00000 39 3PY 0.00001 -0.00004 0.00008 0.00000 0.00000 40 3PZ 0.00000 0.00000 0.00000 -0.00005 0.00000 16 17 18 19 20 16 2 O 1S 2.07879 17 2S -0.04293 0.51762 18 2PX 0.00000 0.00000 0.62182 19 2PY 0.00000 0.00000 0.00000 0.84813 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.51820 21 3S -0.03973 0.43301 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.15075 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.28894 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.16062 25 4XX -0.00034 -0.00494 0.00000 0.00000 0.00000 26 4YY -0.00038 -0.00540 0.00000 0.00000 0.00000 27 4ZZ -0.00048 -0.00195 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S 0.00000 -0.00005 -0.00018 -0.00025 0.00000 32 2S 0.00001 -0.00053 -0.00403 -0.00732 0.00000 33 3PX 0.00000 0.00000 0.00002 0.00000 0.00000 34 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4 H 1S 0.00000 -0.00005 -0.00018 -0.00025 0.00000 37 2S 0.00001 -0.00053 -0.00403 -0.00732 0.00000 38 3PX 0.00000 0.00000 0.00002 0.00000 0.00000 39 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3S 0.73559 22 3PX 0.00000 0.14749 23 3PY 0.00000 0.00000 0.39572 24 3PZ 0.00000 0.00000 0.00000 0.19793 25 4XX -0.02012 0.00000 0.00000 0.00000 0.00359 26 4YY -0.00709 0.00000 0.00000 0.00000 0.00005 27 4ZZ -0.00218 0.00000 0.00000 0.00000 0.00001 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S -0.00009 -0.00200 -0.00565 0.00000 0.00000 32 2S 0.00551 -0.00979 -0.02904 0.00000 -0.00056 33 3PX -0.00004 0.00024 0.00005 0.00000 0.00001 34 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 35 3PZ 0.00000 0.00000 0.00000 0.00009 0.00000 36 4 H 1S -0.00009 -0.00200 -0.00565 0.00000 0.00000 37 2S 0.00551 -0.00979 -0.02904 0.00000 -0.00056 38 3PX -0.00004 0.00024 0.00005 0.00000 0.00001 39 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 40 3PZ 0.00000 0.00000 0.00000 0.00009 0.00000 26 27 28 29 30 26 4YY 0.00033 27 4ZZ 0.00007 0.00018 28 4XY 0.00000 0.00000 0.00169 29 4XZ 0.00000 0.00000 0.00000 0.00222 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S -0.00001 0.00000 0.00003 0.00000 0.00000 32 2S -0.00004 -0.00004 -0.00021 0.00000 0.00000 33 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4 H 1S -0.00001 0.00000 0.00003 0.00000 0.00000 37 2S -0.00004 -0.00004 -0.00021 0.00000 0.00000 38 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 3 H 1S 0.22588 32 2S 0.13401 0.23291 33 3PX 0.00000 0.00000 0.00022 34 3PY 0.00000 0.00000 0.00000 0.00044 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00008 36 4 H 1S -0.00077 -0.01527 0.00000 0.00003 0.00000 37 2S -0.01527 -0.06577 0.00000 -0.00003 0.00000 38 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 3PY 0.00003 -0.00003 0.00000 0.00000 0.00000 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 4 H 1S 0.22588 37 2S 0.13401 0.23291 38 3PX 0.00000 0.00000 0.00022 39 3PY 0.00000 0.00000 0.00000 0.00044 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00008 Gross orbital populations: 1 1 1 C 1S 1.99189 2 2S 0.73933 3 2PX 0.74662 4 2PY 0.75300 5 2PZ 0.44874 6 3S 0.49801 7 3PX 0.09894 8 3PY 0.24539 9 3PZ 0.27618 10 4XX 0.01031 11 4YY -0.01106 12 4ZZ -0.02728 13 4XY 0.04157 14 4XZ 0.01208 15 4YZ 0.00000 16 2 O 1S 1.99275 17 2S 0.92127 18 2PX 0.94460 19 2PY 1.15961 20 2PZ 0.75052 21 3S 0.99489 22 3PX 0.40476 23 3PY 0.66988 24 3PZ 0.49834 25 4XX 0.00273 26 4YY -0.01331 27 4ZZ -0.00518 28 4XY 0.00711 29 4XZ 0.01153 30 4YZ 0.00000 31 3 H 1S 0.53845 32 2S 0.36869 33 3PX 0.00328 34 3PY 0.00667 35 3PZ 0.00130 36 4 H 1S 0.53845 37 2S 0.36869 38 3PX 0.00328 39 3PY 0.00667 40 3PZ 0.00130 Condensed to atoms (all electrons): 1 2 3 4 1 C 4.578212 0.562052 0.341724 0.341726 2 O 0.562052 7.885075 -0.053815 -0.053817 3 H 0.341724 -0.053815 0.727545 -0.097058 4 H 0.341726 -0.053817 -0.097058 0.727545 Mulliken charges: 1 1 C 0.176286 2 O -0.339495 3 H 0.081605 4 H 0.081604 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.339495 2 O -0.339495 APT charges: 1 1 C 0.676784 2 O -0.532571 3 H -0.072107 4 H -0.072107 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.532571 2 O -0.532571 Electronic spatial extent (au): = 60.3125 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1825 Y= 0.0000 Z= 0.0000 Tot= 2.1825 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.9415 YY= -11.4988 ZZ= -11.3931 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3304 YY= 0.1124 ZZ= 0.2180 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.2792 YYY= 0.0000 ZZZ= -0.0001 XYY= 0.0509 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.9205 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -44.5668 YYYY= -18.0679 ZZZZ= -9.1630 XXXY= 0.0000 XXXZ= 0.0004 YYYX= 0.0000 YYYZ= 0.0001 ZZZX= 0.0004 ZZZY= 0.0001 XXYY= -10.1675 XXZZ= -8.9272 YYZZ= -4.7605 XXYZ= 0.0000 YYXZ= 0.0001 ZZXY= 0.0000 N-N= 3.122046833669D+01 E-N=-3.308500479310D+02 KE= 1.134848300339D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.170017 29.030812 2 O -10.289483 15.882547 3 O -1.060915 2.716367 4 O -0.636792 1.596107 5 O -0.494341 1.240526 6 O -0.449424 2.345053 7 O -0.399232 1.817070 8 O -0.268149 2.113932 9 V -0.043052 1.865098 10 V 0.101378 1.047835 11 V 0.181973 1.206616 12 V 0.217988 1.301743 13 V 0.506744 2.000618 14 V 0.619594 1.877462 15 V 0.623700 1.995486 16 V 0.687511 3.031779 17 V 0.801307 2.449808 18 V 0.829222 2.754197 19 V 0.879420 2.276997 20 V 0.957847 3.503715 21 V 1.057357 3.108135 22 V 1.368140 2.427142 23 V 1.375285 2.578280 24 V 1.466984 2.668536 25 V 1.667057 2.753472 26 V 1.800868 3.174043 27 V 1.812031 2.810412 28 V 1.980286 3.309035 29 V 2.012719 2.918399 30 V 2.101648 3.661451 31 V 2.239238 3.199327 32 V 2.521116 3.525254 33 V 2.617673 3.805890 34 V 2.703367 3.952781 35 V 2.811498 4.342909 36 V 2.922744 4.981795 37 V 3.248284 5.172358 38 V 3.486047 5.097286 39 V 3.716929 10.115340 40 V 4.246611 9.638561 Total kinetic energy from orbitals= 1.134848300339D+02 Exact polarizability: 18.517 0.000 14.273 0.000 0.000 6.975 Approx polarizability: 31.304 0.000 17.063 -0.001 0.000 9.360 ******************************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: methanal Storage needed: 5044 in NPA, 6551 in NBO ( 268435344 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99972 -10.18131 2 C 1 S Val( 2S) 1.05289 -0.28375 3 C 1 S Ryd( 3S) 0.00679 1.01678 4 C 1 S Ryd( 4S) 0.00005 3.76774 5 C 1 px Val( 2p) 0.84502 -0.01574 6 C 1 px Ryd( 3p) 0.01190 0.53199 7 C 1 py Val( 2p) 1.14774 -0.07589 8 C 1 py Ryd( 3p) 0.00021 0.66070 9 C 1 pz Val( 2p) 0.70746 -0.14677 10 C 1 pz Ryd( 3p) 0.00132 0.49811 11 C 1 dxy Ryd( 3d) 0.00310 2.81802 12 C 1 dxz Ryd( 3d) 0.00109 2.24895 13 C 1 dyz Ryd( 3d) 0.00000 1.82182 14 C 1 dx2y2 Ryd( 3d) 0.00105 2.45365 15 C 1 dz2 Ryd( 3d) 0.00034 2.27318 16 O 2 S Cor( 1S) 1.99983 -18.91820 17 O 2 S Val( 2S) 1.71660 -0.91945 18 O 2 S Ryd( 3S) 0.00191 1.46606 19 O 2 S Ryd( 4S) 0.00000 3.46517 20 O 2 px Val( 2p) 1.58840 -0.32197 21 O 2 px Ryd( 3p) 0.00043 1.11578 22 O 2 py Val( 2p) 1.88139 -0.27888 23 O 2 py Ryd( 3p) 0.00418 1.07521 24 O 2 pz Val( 2p) 1.28541 -0.26097 25 O 2 pz Ryd( 3p) 0.00013 0.95619 26 O 2 dxy Ryd( 3d) 0.00425 1.94934 27 O 2 dxz Ryd( 3d) 0.00452 1.82417 28 O 2 dyz Ryd( 3d) 0.00000 1.77869 29 O 2 dx2y2 Ryd( 3d) 0.00567 2.32220 30 O 2 dz2 Ryd( 3d) 0.00166 1.95456 31 H 3 S Val( 1S) 0.85961 0.00237 32 H 3 S Ryd( 2S) 0.00319 0.61020 33 H 3 px Ryd( 2p) 0.00014 2.55662 34 H 3 py Ryd( 2p) 0.00049 2.74506 35 H 3 pz Ryd( 2p) 0.00004 2.16366 36 H 4 S Val( 1S) 0.85961 0.00237 37 H 4 S Ryd( 2S) 0.00319 0.61020 38 H 4 px Ryd( 2p) 0.00014 2.55661 39 H 4 py Ryd( 2p) 0.00049 2.74507 40 H 4 pz Ryd( 2p) 0.00004 2.16366 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.22132 1.99972 3.75312 0.02584 5.77868 O 2 -0.49437 1.99983 6.47180 0.02275 8.49437 H 3 0.13652 0.00000 0.85961 0.00386 0.86348 H 4 0.13652 0.00000 0.85961 0.00386 0.86348 ======================================================================= * Total * 0.00000 3.99955 11.94414 0.05632 16.00000 Natural Population -------------------------------------------------------- Core 3.99955 ( 99.9886% of 4) Valence 11.94414 ( 99.5345% of 12) Natural Minimal Basis 15.94368 ( 99.6480% of 16) Natural Rydberg Basis 0.05632 ( 0.3520% of 16) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.05)2p( 2.70)3S( 0.01)3p( 0.01)3d( 0.01) O 2 [core]2S( 1.72)2p( 4.76)3d( 0.02) H 3 1S( 0.86) H 4 1S( 0.86) 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 15.35059 0.64941 2 5 0 1 2 1 0.06 2(2) 1.90 15.35059 0.64941 2 5 0 1 2 1 0.06 3(1) 1.80 15.86377 0.13623 2 4 0 2 0 0 0.06 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99954 ( 99.989% of 4) Valence Lewis 11.86422 ( 98.869% of 12) ================== ============================ Total Lewis 15.86377 ( 99.149% of 16) ----------------------------------------------------- Valence non-Lewis 0.11326 ( 0.708% of 16) Rydberg non-Lewis 0.02297 ( 0.144% of 16) ================== ============================ Total non-Lewis 0.13623 ( 0.851% of 16) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99992) BD ( 1) C 1 - O 2 ( 35.49%) 0.5958* C 1 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.9983 -0.0431 0.0000 0.0392 0.0000 0.0000 0.0000 ( 64.51%) 0.8032* O 2 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.35%) 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9982 -0.0099 0.0000 -0.0592 0.0000 0.0000 0.0000 2. (1.99987) BD ( 2) C 1 - O 2 ( 33.67%) 0.5803* C 1 s( 32.16%)p 2.10( 67.70%)d 0.00( 0.13%) 0.0001 0.5626 -0.0711 -0.0045 0.8178 0.0904 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0338 -0.0140 ( 66.33%) 0.8144* O 2 s( 40.87%)p 1.44( 58.67%)d 0.01( 0.46%) 0.0000 0.6386 -0.0307 -0.0001 -0.7658 0.0138 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0604 -0.0308 3. (1.99535) BD ( 1) C 1 - H 3 ( 58.56%) 0.7652* C 1 s( 34.03%)p 1.94( 65.90%)d 0.00( 0.06%) 0.0000 0.5831 0.0195 0.0011 -0.3993 0.0015 0.7067 -0.0096 0.0000 0.0000 -0.0215 0.0000 0.0000 -0.0100 -0.0090 ( 41.44%) 0.6437* H 3 s( 99.94%)p 0.00( 0.06%) 0.9996 0.0123 0.0118 -0.0210 0.0000 4. (1.99535) BD ( 1) C 1 - H 4 ( 58.56%) 0.7652* C 1 s( 34.03%)p 1.94( 65.90%)d 0.00( 0.06%) 0.0000 0.5831 0.0195 0.0011 -0.3993 0.0015 -0.7067 0.0096 0.0000 0.0000 0.0215 0.0000 0.0000 -0.0100 -0.0090 ( 41.44%) 0.6437* H 4 s( 99.94%)p 0.00( 0.06%) 0.9996 0.0123 0.0118 0.0210 0.0000 5. (1.99972) CR ( 1) C 1 s(100.00%) 1.0000 -0.0001 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 6. (1.99983) CR ( 1) O 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.98777) LP ( 1) O 2 s( 59.17%)p 0.69( 40.77%)d 0.00( 0.06%) -0.0003 0.7690 0.0170 0.0001 0.6385 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0190 0.0140 8. (1.88597) LP ( 2) O 2 s( 0.00%)p 1.00( 99.78%)d 0.00( 0.22%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9988 0.0135 0.0000 0.0000 -0.0474 0.0000 0.0000 0.0000 0.0000 9. (0.00907) RY*( 1) C 1 s( 28.45%)p 2.51( 71.34%)d 0.01( 0.21%) 0.0000 0.0532 0.5277 -0.0563 0.0997 -0.8387 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0377 -0.0254 10. (0.00273) RY*( 2) C 1 s( 0.00%)p 1.00( 0.09%)d99.99( 99.91%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0305 0.0012 0.0000 0.0000 0.9995 0.0000 0.0000 0.0000 0.0000 11. (0.00001) RY*( 3) C 1 s( 71.28%)p 0.40( 28.69%)d 0.00( 0.03%) 12. (0.00001) RY*( 4) C 1 s( 5.64%)p 0.06( 0.32%)d16.68( 94.04%) 13. (0.00000) RY*( 5) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 14. (0.00000) RY*( 6) C 1 s( 94.34%)p 0.00( 0.00%)d 0.06( 5.66%) 15. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( 0.15%)d99.99( 99.85%) 16. (0.00000) RY*( 8) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 17. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 18. (0.00000) RY*(10) C 1 s( 0.06%)p 0.82( 0.04%)d99.99( 99.90%) 19. (0.00385) RY*( 1) O 2 s( 0.00%)p 1.00( 99.63%)d 0.00( 0.37%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0164 0.9980 0.0000 0.0000 -0.0607 0.0000 0.0000 0.0000 0.0000 20. (0.00037) RY*( 2) O 2 s( 20.74%)p 2.31( 47.97%)d 1.51( 31.29%) 0.0000 0.0241 0.4529 -0.0410 -0.0595 -0.6900 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5304 0.1778 21. (0.00000) RY*( 3) O 2 s( 69.78%)p 0.43( 30.22%)d 0.00( 0.00%) 22. (0.00000) RY*( 4) O 2 s( 99.87%)p 0.00( 0.08%)d 0.00( 0.05%) 23. (0.00000) RY*( 5) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 24. (0.00000) RY*( 6) O 2 s( 0.00%)p 1.00( 0.59%)d99.99( 99.41%) 25. (0.00000) RY*( 7) O 2 s( 0.00%)p 1.00( 0.35%)d99.99( 99.65%) 26. (0.00000) RY*( 8) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00001) RY*( 9) O 2 s( 8.88%)p 2.33( 20.65%)d 7.94( 70.48%) 28. (0.00000) RY*(10) O 2 s( 0.69%)p 2.38( 1.65%)d99.99( 97.66%) 29. (0.00336) RY*( 1) H 3 s( 98.99%)p 0.01( 1.01%) -0.0107 0.9949 0.0364 0.0938 0.0000 30. (0.00004) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 31. (0.00003) RY*( 3) H 3 s( 0.92%)p99.99( 99.08%) 32. (0.00003) RY*( 4) H 3 s( 0.15%)p99.99( 99.85%) 33. (0.00336) RY*( 1) H 4 s( 98.99%)p 0.01( 1.01%) -0.0107 0.9949 0.0364 -0.0938 0.0000 34. (0.00004) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 35. (0.00003) RY*( 3) H 4 s( 0.92%)p99.99( 99.08%) 36. (0.00003) RY*( 4) H 4 s( 0.15%)p99.99( 99.85%) 37. (0.00000) BD*( 1) C 1 - O 2 ( 64.51%) 0.8032* C 1 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) ( 35.49%) -0.5958* O 2 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.35%) 38. (0.00000) BD*( 2) C 1 - O 2 ( 66.33%) 0.8144* C 1 s( 32.16%)p 2.10( 67.70%)d 0.00( 0.13%) ( 33.67%) -0.5803* O 2 s( 40.87%)p 1.44( 58.67%)d 0.01( 0.46%) 39. (0.05663) BD*( 1) C 1 - H 3 ( 41.44%) 0.6437* C 1 s( 34.03%)p 1.94( 65.90%)d 0.00( 0.06%) 0.0000 -0.5831 -0.0195 -0.0011 0.3993 -0.0015 -0.7067 0.0096 0.0000 0.0000 0.0215 0.0000 0.0000 0.0100 0.0090 ( 58.56%) -0.7652* H 3 s( 99.94%)p 0.00( 0.06%) -0.9996 -0.0123 -0.0118 0.0210 0.0000 40. (0.05663) BD*( 1) C 1 - H 4 ( 41.44%) 0.6437* C 1 s( 34.03%)p 1.94( 65.90%)d 0.00( 0.06%) 0.0000 -0.5831 -0.0195 -0.0011 0.3993 -0.0015 0.7067 -0.0096 0.0000 0.0000 -0.0215 0.0000 0.0000 0.0100 0.0090 ( 58.56%) -0.7652* H 4 s( 99.94%)p 0.00( 0.06%) -0.9996 -0.0123 -0.0118 -0.0210 0.0000 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 - O 2 90.0 0.0 0.0 0.0 90.0 0.0 0.0 90.0 3. BD ( 1) C 1 - H 3 90.0 122.4 90.0 119.7 2.7 -- -- -- 4. BD ( 1) C 1 - H 4 90.0 237.6 90.0 240.3 2.7 -- -- -- 7. LP ( 1) O 2 -- -- 90.0 0.0 -- -- -- -- 8. LP ( 2) O 2 -- -- 90.0 90.0 -- -- -- -- 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 2. BD ( 2) C 1 - O 2 / 9. RY*( 1) C 1 1.00 1.73 0.037 3. BD ( 1) C 1 - H 3 / 19. RY*( 1) O 2 1.79 1.66 0.049 4. BD ( 1) C 1 - H 4 / 19. RY*( 1) O 2 1.79 1.66 0.049 5. CR ( 1) C 1 / 20. RY*( 2) O 2 0.69 11.55 0.080 6. CR ( 1) O 2 / 9. RY*( 1) C 1 4.52 19.56 0.266 7. LP ( 1) O 2 / 9. RY*( 1) C 1 9.81 1.36 0.103 7. LP ( 1) O 2 / 39. BD*( 1) C 1 - H 3 0.82 1.12 0.027 7. LP ( 1) O 2 / 40. BD*( 1) C 1 - H 4 0.82 1.12 0.027 8. LP ( 2) O 2 / 10. RY*( 2) C 1 2.01 3.09 0.072 8. LP ( 2) O 2 / 24. RY*( 6) O 2 0.70 2.21 0.036 8. LP ( 2) O 2 / 39. BD*( 1) C 1 - H 3 20.65 0.68 0.108 8. LP ( 2) O 2 / 40. BD*( 1) C 1 - H 4 20.65 0.68 0.108 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CH2O) 1. BD ( 1) C 1 - O 2 1.99992 -0.39913 2. BD ( 2) C 1 - O 2 1.99987 -1.08691 9(g) 3. BD ( 1) C 1 - H 3 1.99535 -0.56523 19(v) 4. BD ( 1) C 1 - H 4 1.99535 -0.56523 19(v) 5. CR ( 1) C 1 1.99972 -10.18123 20(v) 6. CR ( 1) O 2 1.99983 -18.91914 9(v) 7. LP ( 1) O 2 1.98777 -0.71575 9(v),39(v),40(v) 8. LP ( 2) O 2 1.88597 -0.28110 39(v),40(v),10(v),24(g) 9. RY*( 1) C 1 0.00907 0.64255 10. RY*( 2) C 1 0.00273 2.81207 11. RY*( 3) C 1 0.00001 1.03827 12. RY*( 4) C 1 0.00001 2.55592 13. RY*( 5) C 1 0.00000 0.50525 14. RY*( 6) C 1 0.00000 3.48653 15. RY*( 7) C 1 0.00000 2.24397 16. RY*( 8) C 1 0.00000 1.82182 17. RY*( 9) C 1 0.00000 0.66117 18. RY*( 10) C 1 0.00000 2.26776 19. RY*( 1) O 2 0.00385 1.09932 20. RY*( 2) O 2 0.00037 1.37247 21. RY*( 3) O 2 0.00000 1.11064 22. RY*( 4) O 2 0.00000 3.43454 23. RY*( 5) O 2 0.00000 0.95529 24. RY*( 6) O 2 0.00000 1.92745 25. RY*( 7) O 2 0.00000 1.82598 26. RY*( 8) O 2 0.00000 1.77869 27. RY*( 9) O 2 0.00001 2.45127 28. RY*( 10) O 2 0.00000 1.94830 29. RY*( 1) H 3 0.00336 0.61281 30. RY*( 2) H 3 0.00004 2.16366 31. RY*( 3) H 3 0.00003 2.73824 32. RY*( 4) H 3 0.00003 2.54989 33. RY*( 1) H 4 0.00336 0.61282 34. RY*( 2) H 4 0.00004 2.16366 35. RY*( 3) H 4 0.00003 2.73825 36. RY*( 4) H 4 0.00003 2.54987 37. BD*( 1) C 1 - O 2 0.00000 -0.01170 38. BD*( 2) C 1 - O 2 0.00000 0.60575 39. BD*( 1) C 1 - H 3 0.05663 0.40118 40. BD*( 1) C 1 - H 4 0.05663 0.40118 ------------------------------- Total Lewis 15.86377 ( 99.1485%) Valence non-Lewis 0.11326 ( 0.7079%) Rydberg non-Lewis 0.02297 ( 0.1436%) ------------------------------- Total unit 1 16.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -7.7379 -5.2246 -0.0001 0.0008 0.0009 10.9600 Low frequencies --- 1200.4207 1274.4481 1554.7073 Diagonal vibrational polarizability: 1.0137806 0.7010932 0.0292296 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 A A A Frequencies -- 1200.4207 1274.4481 1554.7073 Red. masses -- 1.3703 1.3435 1.1214 Frc consts -- 1.1634 1.2856 1.5970 IR Inten -- 1.5652 12.6700 6.8690 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.17 0.00 0.15 0.00 -0.01 0.00 0.00 2 8 0.00 0.00 -0.04 0.00 -0.08 0.00 0.09 0.00 0.00 3 1 0.00 0.00 -0.70 -0.65 -0.25 0.00 -0.61 -0.35 0.00 4 1 0.00 0.00 -0.70 0.65 -0.25 0.00 -0.61 0.35 0.00 4 5 6 A A A Frequencies -- 1846.4847 2898.2813 2955.0202 Red. masses -- 6.7303 1.0452 1.1210 Frc consts -- 13.5199 5.1730 5.7671 IR Inten -- 96.6078 54.5554 159.3741 Atom AN X Y Z X Y Z X Y Z 1 6 0.56 0.00 0.00 0.06 0.00 0.00 0.00 0.10 0.00 2 8 -0.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.24 -0.46 0.00 -0.36 0.61 0.00 0.37 -0.60 0.00 4 1 -0.24 0.46 0.00 -0.36 -0.61 0.00 -0.37 -0.60 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Molecular mass: 30.01056 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 6.32867 46.72236 53.05102 X 1.00000 0.00000 0.00002 Y 0.00000 1.00000 0.00002 Z -0.00002 -0.00002 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 13.68595 1.85380 1.63265 Rotational constants (GHZ): 285.16932 38.62693 34.01897 Zero-point vibrational energy 70157.2 (Joules/Mol) 16.76797 (Kcal/Mol) Vibrational temperatures: 1727.14 1833.64 2236.87 2656.68 4169.98 (Kelvin) 4251.61 Zero-point correction= 0.026721 (Hartree/Particle) Thermal correction to Energy= 0.029588 Thermal correction to Enthalpy= 0.030532 Thermal correction to Gibbs Free Energy= 0.005058 Sum of electronic and zero-point Energies= -114.476478 Sum of electronic and thermal Energies= -114.473611 Sum of electronic and thermal Enthalpies= -114.472667 Sum of electronic and thermal Free Energies= -114.498141 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 18.567 6.411 53.616 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.130 Rotational 0.889 2.981 17.402 Vibrational 16.789 0.449 0.084 Q Log10(Q) Ln(Q) Total Bot 0.471565D-02 -2.326458 -5.356868 Total V=0 0.921576D+10 9.964531 22.944180 Vib (Bot) 0.514711D-12 -12.288436 -28.295171 Vib (V=0) 0.100590D+01 0.002553 0.005878 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.646199D+07 6.810366 15.681448 Rotational 0.141779D+04 3.151612 7.256854 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035135 -0.000002003 -0.000003540 2 8 0.000045261 0.000001390 0.000001168 3 1 -0.000004363 0.000000024 0.000001186 4 1 -0.000005763 0.000000589 0.000001186 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045261 RMS 0.000016729 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000045260 RMS 0.000017437 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 0.89995 R2 0.03803 0.30407 R3 0.03803 0.00606 0.30407 A1 0.01792 0.00173 -0.01018 0.11788 A2 0.01792 -0.01018 0.00173 -0.07367 0.11789 A3 -0.03584 0.00844 0.00844 -0.04421 -0.04421 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.08842 D1 0.00000 0.07049 ITU= 0 Eigenvalues --- 0.07049 0.12838 0.19024 0.29932 0.30719 Eigenvalues --- 0.90714 Angle between quadratic step and forces= 38.73 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00002745 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28020 0.00005 0.00000 0.00005 0.00005 2.28025 R2 2.09844 0.00000 0.00000 0.00000 0.00000 2.09844 R3 2.09844 0.00000 0.00000 0.00000 0.00000 2.09844 A1 2.13614 0.00000 0.00000 0.00001 0.00001 2.13615 A2 2.13613 0.00000 0.00000 0.00003 0.00003 2.13615 A3 2.01092 -0.00001 0.00000 -0.00003 -0.00003 2.01088 D1 -3.14156 0.00000 0.00000 -0.00003 -0.00003 3.14159 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000052 0.001800 YES RMS Displacement 0.000027 0.001200 YES Predicted change in Energy=-1.301698D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2066 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1104 -DE/DX = 0.0 ! ! R3 R(1,4) 1.1104 -DE/DX = 0.0 ! ! A1 A(2,1,3) 122.392 -DE/DX = 0.0 ! ! A2 A(2,1,4) 122.391 -DE/DX = 0.0 ! ! A3 A(3,1,4) 115.217 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 180.0018 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-146|Freq|RB3LYP|6-31G(d,p)|C1H2O1|IM915|23- Mar-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d,p) Freq||methanal||0,1|C,-1.3317568011,0.9851325714,0.0000178836| O,-0.1251267362,0.9851262846,-0.0000137522|H,-1.9266274592,1.922799931 ,-0.0000020319|H,-1.9266216835,0.0474616221,0.0000369005||Version=EM64 W-G09RevD.01|State=1-A|HF=-114.5031994|RMSD=5.154e-010|RMSF=1.673e-005 |ZeroPoint=0.0267215|Thermal=0.0295882|Dipole=-0.8586503,0.0000054,0.0 000185|DipoleDeriv=0.9895043,0.0000022,-0.0000093,-0.0000004,0.8611414 ,-0.0000141,-0.0000109,-0.0000141,0.1797075,-0.8612986,-0.0000018,0.00 00053,0.0000022,-0.4248519,0.0000024,0.0000133,0.0000024,-0.3115612,-0 .0641028,0.1073215,-0.0000002,0.1144113,-0.2181443,0.0000031,-0.000003 6,0.0000079,0.0659274,-0.064103,-0.1073219,0.0000042,-0.1144131,-0.218 1452,0.0000087,0.0000012,0.0000038,0.0659263|Polar=18.5167802,-0.00005 65,14.2731686,-0.0002285,-0.0001515,6.9750916|PG=C01 [X(C1H2O1)]|NImag =0||1.01695365,-0.00000347,0.58147802,-0.00001773,-0.00000845,0.174362 52,-0.81594367,0.00000252,0.00001844,0.89995369,0.00000297,-0.10773643 ,0.00000104,-0.00000259,0.07366744,0.00001919,0.00000104,-0.05756118,- 0.00002153,-0.00000113,0.01899318,-0.10050583,0.08093779,-0.00000203,- 0.04200421,0.03660295,0.00000041,0.13209165,0.07587971,-0.23687036,0.0 0000368,0.01839074,0.01703444,-0.00000025,-0.10590560,0.23890525,-0.00 000230,0.00000463,-0.05840040,0.00000116,-0.00000087,0.01928371,0.0000 0120,-0.00000440,0.01956065,-0.10050415,-0.08093683,0.00000132,-0.0420 0580,-0.03660333,0.00000193,0.01041839,0.01163515,-0.00000006,0.132091 56,-0.07587921,-0.23687123,0.00000372,-0.01839066,0.01703456,0.0000003 4,-0.01163515,-0.01906933,0.00000064,0.10590502,0.23890600,0.00000084, 0.00000277,-0.05840093,0.00000192,0.00000097,0.01928429,0.00000043,0.0 0000096,0.01955604,-0.00000319,-0.00000470,0.01956059||0.00003513,0.00 000200,0.00000354,-0.00004526,-0.00000139,-0.00000117,0.00000436,-0.00 000002,-0.00000119,0.00000576,-0.00000059,-0.00000119|||@ I WANT TO KNOW HOW GOD CREATED THE WORLD. I AM NOT INTERESTED IN THIS OR THAT PHENOMENON, IN THE SPECTRUM OF THIS OR THAT ELEMENT. I WANT TO KNOW HIS THOUGHTS, THE REST ARE DETAILS. -- ALBERT EINSTEIN Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 23 10:32:21 2017.