Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 16244. 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 17-Feb-2018 ****************************************** %chk=H:\3rd year lab\Comp\Exercise 1\Reactants\BDEOpt6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity integral= grid=ultrafine ---------------------------------------------------------------------- 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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.58104 2.95107 0. H 0.43314 3.29216 -0.00136 H -1.38212 3.66042 0.00151 C -3.31927 1.32437 -0.00032 H -3.45753 2.3854 -0.00049 H -4.1703 0.6758 -0.00027 C -2.06998 0.79916 -0.00018 H -2.10612 -0.27023 -0.00009 C -0.85443 1.62373 -0.00018 H 0.11754 1.1763 -0.00043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,9) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.07 estimate D2E/DX2 ! ! R6 R(4,7) 1.3552 estimate D2E/DX2 ! ! R7 R(7,8) 1.07 estimate D2E/DX2 ! ! R8 R(7,9) 1.4688 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,9) 120.2269 estimate D2E/DX2 ! ! A3 A(3,1,9) 119.8865 estimate D2E/DX2 ! ! A4 A(5,4,6) 119.8865 estimate D2E/DX2 ! ! A5 A(5,4,7) 120.2269 estimate D2E/DX2 ! ! A6 A(6,4,7) 119.8865 estimate D2E/DX2 ! ! A7 A(4,7,8) 110.8666 estimate D2E/DX2 ! ! A8 A(4,7,9) 123.0466 estimate D2E/DX2 ! ! A9 A(8,7,9) 126.0868 estimate D2E/DX2 ! ! A10 A(1,9,7) 135.7892 estimate D2E/DX2 ! ! A11 A(1,9,10) 103.0801 estimate D2E/DX2 ! ! A12 A(7,9,10) 121.1307 estimate D2E/DX2 ! ! D1 D(2,1,9,7) -179.9191 estimate D2E/DX2 ! ! D2 D(2,1,9,10) 0.0765 estimate D2E/DX2 ! ! D3 D(3,1,9,7) 0.0809 estimate D2E/DX2 ! ! D4 D(3,1,9,10) -179.9235 estimate D2E/DX2 ! ! D5 D(5,4,7,8) -179.9965 estimate D2E/DX2 ! ! D6 D(5,4,7,9) 0.0027 estimate D2E/DX2 ! ! D7 D(6,4,7,8) 0.0035 estimate D2E/DX2 ! ! D8 D(6,4,7,9) -179.9973 estimate D2E/DX2 ! ! D9 D(4,7,9,1) 0.018 estimate D2E/DX2 ! ! D10 D(4,7,9,10) -179.977 estimate D2E/DX2 ! ! D11 D(8,7,9,1) -179.9829 estimate D2E/DX2 ! ! D12 D(8,7,9,10) 0.0221 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.581040 2.951070 0.000000 2 1 0 0.433138 3.292158 -0.001359 3 1 0 -1.382115 3.660419 0.001506 4 6 0 -3.319266 1.324374 -0.000323 5 1 0 -3.457533 2.385403 -0.000486 6 1 0 -4.170297 0.675802 -0.000272 7 6 0 -2.069979 0.799162 -0.000181 8 1 0 -2.106122 -0.270227 -0.000087 9 6 0 -0.854426 1.623732 -0.000180 10 1 0 0.117535 1.176304 -0.000433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.852234 0.000000 4 C 3.184968 4.237064 3.034742 0.000000 5 H 2.931585 3.994938 2.435781 1.070000 0.000000 6 H 4.249660 5.294992 4.084348 1.070000 1.852234 7 C 2.616801 3.532793 2.942780 1.355200 2.107479 8 H 3.564076 4.374750 3.996770 2.003615 2.979712 9 C 1.355200 2.107479 2.103938 2.482952 2.712252 10 H 1.907302 2.139262 2.901686 3.439990 3.773994 6 7 8 9 10 6 H 0.000000 7 C 2.103938 0.000000 8 H 2.270636 1.070000 0.000000 9 C 3.448706 1.468838 2.270204 0.000000 10 H 4.316944 2.219787 2.652755 1.070000 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.624137 0.457042 -0.000174 2 1 0 -2.665142 0.209645 0.001184 3 1 0 -1.319918 1.482882 -0.001680 4 6 0 1.560081 0.526188 0.000149 5 1 0 1.115804 1.499594 0.000312 6 1 0 2.625413 0.426350 0.000097 7 6 0 0.778119 -0.580656 0.000006 8 1 0 1.374798 -1.468842 -0.000088 9 6 0 -0.689642 -0.524430 0.000005 10 1 0 -1.277479 -1.418493 0.000258 --------------------------------------------------------------------- Rotational constants (GHZ): 22.8907654 5.3480332 4.3351909 Standard basis: 6-31G(d,p) (6D, 7F) There are 90 symmetry adapted cartesian basis functions of A symmetry. There are 90 symmetry adapted basis functions of A symmetry. 90 basis functions, 154 primitive gaussians, 90 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.1469596001 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 90 RedAO= T EigKep= 2.88D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=9344024. 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) = -155.981839405 A.U. after 13 cycles NFock= 13 Conv=0.18D-08 -V/T= 2.0098 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.19662 -10.19151 -10.18352 -10.18109 -0.79834 Alpha occ. eigenvalues -- -0.73151 -0.61406 -0.53261 -0.49751 -0.42635 Alpha occ. eigenvalues -- -0.42219 -0.36643 -0.33827 -0.31621 -0.22761 Alpha virt. eigenvalues -- -0.03424 0.09164 0.09608 0.13024 0.15038 Alpha virt. eigenvalues -- 0.18877 0.20815 0.21860 0.28836 0.33828 Alpha virt. eigenvalues -- 0.41318 0.46824 0.51986 0.52893 0.59352 Alpha virt. eigenvalues -- 0.60707 0.63662 0.64200 0.67650 0.68066 Alpha virt. eigenvalues -- 0.69381 0.82584 0.83721 0.85361 0.89606 Alpha virt. eigenvalues -- 0.91109 0.94346 0.97822 0.99381 1.08072 Alpha virt. eigenvalues -- 1.17501 1.28311 1.29830 1.35777 1.41874 Alpha virt. eigenvalues -- 1.47065 1.48669 1.50765 1.73117 1.87363 Alpha virt. eigenvalues -- 1.88024 1.91726 1.92615 1.96473 2.00042 Alpha virt. eigenvalues -- 2.04876 2.08748 2.12849 2.25203 2.28893 Alpha virt. eigenvalues -- 2.36158 2.40896 2.41106 2.47747 2.50614 Alpha virt. eigenvalues -- 2.51022 2.54406 2.61182 2.62634 2.74535 Alpha virt. eigenvalues -- 2.74583 2.80087 2.89178 2.98265 3.07653 Alpha virt. eigenvalues -- 3.26915 3.35147 3.42355 3.53036 3.61366 Alpha virt. eigenvalues -- 3.76468 4.10214 4.23813 4.37423 4.69139 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.19662 -10.19151 -10.18352 -10.18109 -0.79834 1 1 C 1S 0.00064 0.03527 -0.00074 0.99211 -0.08875 2 2S 0.00001 0.00124 -0.00006 0.04921 0.17042 3 2PX -0.00003 -0.00028 -0.00003 -0.00008 0.05214 4 2PY 0.00001 0.00022 -0.00002 -0.00001 -0.04992 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 6 3S -0.00056 0.00463 0.00043 -0.01383 0.11918 7 3PX -0.00063 0.00228 0.00017 -0.00122 0.00134 8 3PY -0.00036 -0.00063 0.00007 0.00098 -0.01191 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 10 4XX -0.00004 -0.00059 -0.00004 -0.00915 -0.00017 11 4YY 0.00013 -0.00083 0.00000 -0.00911 -0.00021 12 4ZZ -0.00004 -0.00049 -0.00002 -0.00973 -0.00948 13 4XY -0.00004 0.00005 0.00000 -0.00003 -0.00570 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 16 2 H 1S -0.00001 0.00003 0.00001 -0.00045 0.04349 17 2S -0.00015 0.00043 0.00006 0.00201 0.00647 18 3PX 0.00003 0.00007 0.00001 -0.00020 0.00493 19 3PY -0.00001 0.00000 0.00000 -0.00011 0.00043 20 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 21 3 H 1S 0.00004 -0.00014 -0.00001 -0.00040 0.04640 22 2S 0.00030 -0.00048 -0.00027 0.00222 0.01534 23 3PX 0.00001 -0.00005 -0.00002 0.00012 -0.00037 24 3PY 0.00002 -0.00011 0.00001 0.00017 -0.00529 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 26 4 C 1S 0.02816 -0.00165 0.99233 0.00077 -0.09737 27 2S 0.00092 -0.00022 0.04924 0.00003 0.18703 28 2PX 0.00016 0.00008 0.00008 0.00002 -0.05068 29 2PY 0.00019 0.00000 0.00008 -0.00003 -0.05864 30 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 31 3S 0.00519 -0.00070 -0.01345 0.00062 0.13084 32 3PX -0.00215 0.00007 0.00081 -0.00036 -0.00478 33 3PY -0.00116 -0.00007 0.00105 0.00000 -0.00801 34 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4XX -0.00052 0.00002 -0.00916 -0.00005 -0.00136 36 4YY -0.00066 0.00016 -0.00914 -0.00002 0.00084 37 4ZZ -0.00039 -0.00007 -0.00975 -0.00003 -0.01032 38 4XY 0.00002 0.00002 0.00002 0.00001 0.00605 39 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5 H 1S -0.00014 -0.00005 -0.00045 -0.00003 0.05266 42 2S -0.00048 0.00018 0.00218 -0.00024 0.01421 43 3PX 0.00004 0.00000 -0.00015 0.00002 0.00122 44 3PY -0.00009 0.00002 0.00016 0.00001 -0.00579 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 H 1S 0.00002 0.00002 -0.00045 0.00001 0.04739 47 2S 0.00035 0.00021 0.00208 0.00012 0.00937 48 3PX -0.00008 -0.00002 0.00022 -0.00001 -0.00542 49 3PY -0.00001 -0.00001 -0.00008 0.00000 -0.00027 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 7 C 1S 0.99194 -0.03061 -0.02865 0.00044 -0.13516 52 2S 0.04924 -0.00179 -0.00186 0.00002 0.26394 53 2PX -0.00013 0.00039 -0.00025 0.00002 -0.01913 54 2PY 0.00000 -0.00008 -0.00029 -0.00001 0.04988 55 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 56 3S -0.01581 0.00495 0.00488 -0.00068 0.16842 57 3PX 0.00140 -0.00229 0.00130 0.00011 -0.00261 58 3PY -0.00250 0.00111 0.00187 -0.00065 0.00186 59 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4XX -0.00903 -0.00046 -0.00008 0.00008 0.00502 61 4YY -0.00910 0.00002 -0.00010 0.00001 -0.00297 62 4ZZ -0.00951 0.00009 0.00015 -0.00001 -0.01422 63 4XY -0.00001 -0.00003 0.00000 0.00001 0.00289 64 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 8 H 1S -0.00053 0.00004 0.00002 -0.00003 0.07067 67 2S 0.00129 0.00041 0.00005 -0.00010 0.01570 68 3PX 0.00009 0.00001 -0.00006 -0.00001 -0.00383 69 3PY -0.00021 0.00010 0.00015 0.00000 0.00658 70 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 9 C 1S 0.03030 0.99169 0.00078 -0.03574 -0.13204 72 2S 0.00121 0.04915 -0.00008 -0.00226 0.25667 73 2PX -0.00033 0.00010 -0.00004 0.00033 0.01743 74 2PY -0.00002 -0.00001 -0.00004 -0.00029 0.03301 75 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 76 3S 0.00492 -0.01517 -0.00021 0.00561 0.17031 77 3PX 0.00275 -0.00093 0.00030 -0.00134 0.01336 78 3PY 0.00102 -0.00172 -0.00007 0.00217 0.00594 79 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 4XX -0.00094 -0.00884 0.00011 -0.00004 0.00743 81 4YY -0.00054 -0.00918 0.00000 -0.00003 -0.00498 82 4ZZ -0.00048 -0.00956 -0.00005 0.00020 -0.01414 83 4XY 0.00006 -0.00010 0.00001 0.00002 -0.00375 84 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 10 H 1S 0.00001 -0.00045 0.00000 0.00006 0.07261 87 2S 0.00053 0.00161 0.00022 0.00024 0.02027 88 3PX -0.00001 -0.00005 0.00001 0.00004 0.00358 89 3PY 0.00008 -0.00020 0.00000 0.00016 0.00691 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -0.73151 -0.61406 -0.53261 -0.49751 -0.42635 1 1 C 1S -0.13172 -0.10223 0.07133 -0.00365 -0.00538 2 2S 0.25504 0.20387 -0.14754 0.00874 0.01085 3 2PX 0.03444 -0.04746 0.10221 0.13908 0.35968 4 2PY -0.06027 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0.00685 -0.00506 -0.00341 25 3PZ 0.00001 0.00001 -0.00001 0.00001 0.00000 26 4 C 1S 0.12225 -0.11200 -0.06182 0.01125 0.00402 27 2S -0.23717 0.22434 0.12775 -0.02451 -0.00722 28 2PX 0.02378 0.05349 0.04189 -0.20679 0.09767 29 2PY 0.05823 0.06361 0.18918 0.09134 -0.21668 30 2PZ 0.00001 0.00000 0.00003 0.00001 -0.00007 31 3S -0.18959 0.19564 0.11923 -0.01658 -0.04470 32 3PX 0.00204 0.01912 0.01641 -0.08467 0.03346 33 3PY 0.00722 0.01994 0.06659 0.03124 -0.07061 34 3PZ 0.00000 0.00000 0.00001 0.00000 -0.00003 35 4XX 0.00397 -0.00311 0.00215 -0.00009 0.00272 36 4YY -0.00028 -0.00534 -0.00725 0.00084 -0.00529 37 4ZZ 0.01247 -0.01020 -0.00494 0.00066 0.00036 38 4XY -0.00394 -0.00619 -0.00857 0.00233 0.00565 39 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5 H 1S -0.06810 0.11152 0.13537 0.08173 -0.14880 42 2S -0.01563 0.05431 0.07538 0.05802 -0.11333 43 3PX -0.00273 0.00408 0.00472 -0.00207 -0.00248 44 3PY 0.00677 -0.00752 -0.00624 -0.00390 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0.00000 0.00000 0.00000 84 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 10 H 1S -0.00210 0.03225 0.02686 0.07821 0.00000 87 2S -0.00137 0.01513 0.01626 0.05331 0.00000 88 3PX -0.00008 0.00085 0.00001 0.00187 0.00000 89 3PY -0.00023 0.00241 0.00189 0.00047 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00138 76 77 78 79 80 76 3S 0.21776 77 3PX 0.00000 0.02481 78 3PY 0.00000 0.00000 0.04260 79 3PZ 0.00000 0.00000 0.00000 0.14450 80 4XX -0.00022 0.00000 0.00000 0.00000 0.00114 81 4YY -0.00311 0.00000 0.00000 0.00000 -0.00018 82 4ZZ -0.00705 0.00000 0.00000 0.00000 0.00005 83 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 84 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 10 H 1S 0.03381 0.00881 0.03480 0.00000 -0.00119 87 2S 0.02029 0.00973 0.03492 0.00000 -0.00197 88 3PX 0.00046 0.00010 0.00029 0.00000 0.00000 89 3PY 0.00093 0.00016 -0.00005 0.00000 -0.00005 90 3PZ 0.00000 0.00000 0.00000 0.00120 0.00000 81 82 83 84 85 81 4YY 0.00113 82 4ZZ 0.00013 0.00093 83 4XY 0.00000 0.00000 0.00146 84 4XZ 0.00000 0.00000 0.00000 0.00075 85 4YZ 0.00000 0.00000 0.00000 0.00000 0.00026 86 10 H 1S 0.00232 -0.00080 0.00343 0.00000 0.00000 87 2S 0.00342 -0.00101 0.00085 0.00000 0.00000 88 3PX 0.00001 -0.00002 0.00001 0.00000 0.00000 89 3PY 0.00000 -0.00005 0.00002 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00004 -0.00006 86 87 88 89 90 86 10 H 1S 0.22558 87 2S 0.12626 0.18396 88 3PX 0.00000 0.00000 0.00026 89 3PY 0.00000 0.00000 0.00000 0.00045 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00023 Gross orbital populations: 1 1 1 C 1S 1.99178 2 2S 0.70846 3 2PX 0.74314 4 2PY 0.74858 5 2PZ 0.55696 6 3S 0.56753 7 3PX 0.24271 8 3PY 0.24654 9 3PZ 0.45513 10 4XX -0.00066 11 4YY -0.00143 12 4ZZ -0.02558 13 4XY 0.00825 14 4XZ 0.00205 15 4YZ 0.00254 16 2 H 1S 0.53957 17 2S 0.34171 18 3PX 0.00789 19 3PY 0.00227 20 3PZ 0.00310 21 3 H 1S 0.54154 22 2S 0.35516 23 3PX 0.00262 24 3PY 0.00767 25 3PZ 0.00293 26 4 C 1S 1.99179 27 2S 0.71203 28 2PX 0.74660 29 2PY 0.75695 30 2PZ 0.54326 31 3S 0.56676 32 3PX 0.25042 33 3PY 0.23105 34 3PZ 0.44179 35 4XX -0.00182 36 4YY -0.00197 37 4ZZ -0.02538 38 4XY 0.00859 39 4XZ 0.00151 40 4YZ 0.00307 41 5 H 1S 0.54011 42 2S 0.34621 43 3PX 0.00315 44 3PY 0.00719 45 3PZ 0.00284 46 6 H 1S 0.53996 47 2S 0.34478 48 3PX 0.00816 49 3PY 0.00213 50 3PZ 0.00299 51 7 C 1S 1.99184 52 2S 0.71184 53 2PX 0.73215 54 2PY 0.76526 55 2PZ 0.55919 56 3S 0.50786 57 3PX 0.17549 58 3PY 0.19141 59 3PZ 0.42337 60 4XX 0.00268 61 4YY -0.00363 62 4ZZ -0.02441 63 4XY 0.01350 64 4XZ 0.00494 65 4YZ 0.00299 66 8 H 1S 0.54193 67 2S 0.35100 68 3PX 0.00403 69 3PY 0.00654 70 3PZ 0.00305 71 9 C 1S 1.99180 72 2S 0.71213 73 2PX 0.74015 74 2PY 0.76257 75 2PZ 0.55420 76 3S 0.50489 77 3PX 0.14300 78 3PY 0.21872 79 3PZ 0.42247 80 4XX 0.00471 81 4YY -0.00626 82 4ZZ -0.02454 83 4XY 0.01353 84 4XZ 0.00622 85 4YZ 0.00221 86 10 H 1S 0.54628 87 2S 0.36023 88 3PX 0.00411 89 3PY 0.00674 90 3PZ 0.00319 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.958823 0.381732 0.376544 -0.015914 0.004097 0.000125 2 H 0.381732 0.590066 -0.045000 -0.000077 -0.000068 0.000002 3 H 0.376544 -0.045000 0.610419 0.004270 0.001723 -0.000104 4 C -0.015914 -0.000077 0.004270 4.938946 0.384552 0.376672 5 H 0.004097 -0.000068 0.001723 0.384552 0.593296 -0.042542 6 H 0.000125 0.000002 -0.000104 0.376672 -0.042542 0.592897 7 C -0.042070 0.004678 -0.010287 0.633935 -0.035036 -0.022864 8 H 0.004422 -0.000084 -0.000116 -0.062808 0.007017 -0.010706 9 C 0.647662 -0.018669 -0.036891 -0.040918 -0.013613 0.004736 10 H -0.069451 -0.018034 0.009370 0.006003 0.000064 -0.000186 7 8 9 10 1 C -0.042070 0.004422 0.647662 -0.069451 2 H 0.004678 -0.000084 -0.018669 -0.018034 3 H -0.010287 -0.000116 -0.036891 0.009370 4 C 0.633935 -0.062808 -0.040918 0.006003 5 H -0.035036 0.007017 -0.013613 0.000064 6 H -0.022864 -0.010706 0.004736 -0.000186 7 C 4.749173 0.384676 0.434667 -0.042408 8 H 0.384676 0.624604 -0.035156 -0.005305 9 C 0.434667 -0.035156 4.726488 0.377509 10 H -0.042408 -0.005305 0.377509 0.662998 Mulliken charges: 1 1 C -0.245970 2 H 0.105456 3 H 0.090073 4 C -0.224659 5 H 0.100509 6 H 0.101972 7 C -0.054464 8 H 0.093456 9 C -0.045815 10 H 0.079442 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.050441 4 C -0.022178 7 C 0.038992 9 C 0.033627 Electronic spatial extent (au): = 314.4081 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1704 Y= -0.0979 Z= 0.0000 Tot= 0.1965 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.9791 YY= -23.1756 ZZ= -27.8107 XY= -0.0640 XZ= -0.0019 YZ= -0.0013 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3427 YY= 1.1462 ZZ= -3.4889 XY= -0.0640 XZ= -0.0019 YZ= -0.0013 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0897 YYY= 0.5315 ZZZ= 0.0001 XYY= 0.6324 XXY= -1.6265 XXZ= 0.0072 XZZ= 0.1453 YZZ= -0.1817 YYZ= -0.0027 XYZ= 0.0020 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -272.6001 YYYY= -93.4556 ZZZZ= -28.7945 XXXY= 1.0366 XXXZ= -0.0293 YYYX= -1.0908 YYYZ= 0.0014 ZZZX= -0.0080 ZZZY= 0.0046 XXYY= -65.1961 XXZZ= -61.2821 YYZZ= -22.0966 XXYZ= -0.0002 YYXZ= 0.0009 ZZXY= 0.0190 N-N= 1.041469596001D+02 E-N=-5.687677934088D+02 KE= 1.544707441867D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.196618 15.881004 2 O -10.191512 15.880937 3 O -10.183518 15.879906 4 O -10.181091 15.880307 5 O -0.798344 1.517328 6 O -0.731506 1.553019 7 O -0.614057 1.404699 8 O -0.532605 1.287215 9 O -0.497512 0.962003 10 O -0.426352 1.219993 11 O -0.422191 1.216182 12 O -0.366429 1.188291 13 O -0.338274 1.262939 14 O -0.316210 0.982921 15 O -0.227607 1.118627 16 V -0.034242 1.219939 17 V 0.091636 1.458433 18 V 0.096080 0.917246 19 V 0.130243 0.910478 20 V 0.150376 0.952432 21 V 0.188769 1.386686 22 V 0.208147 1.136679 23 V 0.218598 1.020900 24 V 0.288362 1.296656 25 V 0.338276 1.490085 26 V 0.413176 1.387061 27 V 0.468240 1.552643 28 V 0.519864 1.626168 29 V 0.528927 1.994282 30 V 0.593519 2.073981 31 V 0.607073 1.848871 32 V 0.636619 1.668195 33 V 0.641998 2.208510 34 V 0.676505 2.267304 35 V 0.680656 2.436418 36 V 0.693815 2.230881 37 V 0.825843 2.503479 38 V 0.837210 2.511650 39 V 0.853609 2.590282 40 V 0.896060 2.525483 41 V 0.911086 2.564441 42 V 0.943455 2.735152 43 V 0.978221 2.522591 44 V 0.993810 2.024255 45 V 1.080722 2.256849 46 V 1.175011 2.198875 47 V 1.283114 2.379778 48 V 1.298300 2.407262 49 V 1.357771 2.437497 50 V 1.418740 2.473232 51 V 1.470650 2.519849 52 V 1.486691 2.521446 53 V 1.507650 2.526513 54 V 1.731169 3.006379 55 V 1.873626 3.073200 56 V 1.880235 3.086055 57 V 1.917257 2.938435 58 V 1.926147 3.110758 59 V 1.964732 3.102309 60 V 2.000416 2.998848 61 V 2.048761 3.129577 62 V 2.087478 3.285781 63 V 2.128491 3.175449 64 V 2.252027 3.513908 65 V 2.288926 3.247257 66 V 2.361579 3.399531 67 V 2.408959 3.306190 68 V 2.411056 3.555097 69 V 2.477467 3.446910 70 V 2.506139 4.138662 71 V 2.510215 3.462931 72 V 2.544061 3.750733 73 V 2.611823 3.708578 74 V 2.626337 3.627473 75 V 2.745346 3.794804 76 V 2.745831 4.001379 77 V 2.800870 3.951715 78 V 2.891778 4.137270 79 V 2.982650 4.786459 80 V 3.076532 4.535528 81 V 3.269149 4.855814 82 V 3.351474 4.989476 83 V 3.423554 5.344226 84 V 3.530361 5.330628 85 V 3.613663 5.591148 86 V 3.764678 5.556085 87 V 4.102141 10.057279 88 V 4.238131 9.981996 89 V 4.374234 9.737047 90 V 4.691386 9.726860 Total kinetic energy from orbitals= 1.544707441867D+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: Title Card Required Storage needed: 24744 in NPA, 32785 in NBO ( 805305788 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99921 -10.04416 2 C 1 S Val( 2S) 1.05940 -0.20720 3 C 1 S Ryd( 3S) 0.00054 1.23921 4 C 1 S Ryd( 4S) 0.00001 3.89952 5 C 1 px Val( 2p) 1.17167 -0.03480 6 C 1 px Ryd( 3p) 0.00248 0.77383 7 C 1 py Val( 2p) 1.15654 -0.02986 8 C 1 py Ryd( 3p) 0.00262 0.72346 9 C 1 pz Val( 2p) 1.00707 -0.10671 10 C 1 pz Ryd( 3p) 0.00156 0.58671 11 C 1 dxy Ryd( 3d) 0.00058 2.51870 12 C 1 dxz Ryd( 3d) 0.00024 1.92326 13 C 1 dyz Ryd( 3d) 0.00034 1.93043 14 C 1 dx2y2 Ryd( 3d) 0.00087 2.66985 15 C 1 dz2 Ryd( 3d) 0.00042 2.29992 16 H 2 S Val( 1S) 0.77607 0.09958 17 H 2 S Ryd( 2S) 0.00060 0.59662 18 H 2 px Ryd( 2p) 0.00041 3.02109 19 H 2 py Ryd( 2p) 0.00006 2.42003 20 H 2 pz Ryd( 2p) 0.00016 2.21864 21 H 3 S Val( 1S) 0.79661 0.09876 22 H 3 S Ryd( 2S) 0.00094 0.63667 23 H 3 px Ryd( 2p) 0.00010 2.43660 24 H 3 py Ryd( 2p) 0.00038 3.01737 25 H 3 pz Ryd( 2p) 0.00013 2.22543 26 C 4 S Cor( 1S) 1.99924 -10.04647 27 C 4 S Val( 2S) 1.06231 -0.21578 28 C 4 S Ryd( 3S) 0.00045 1.17606 29 C 4 S Ryd( 4S) 0.00002 3.94892 30 C 4 px Val( 2p) 1.18487 -0.03802 31 C 4 px Ryd( 3p) 0.00288 0.83717 32 C 4 py Val( 2p) 1.14950 -0.03431 33 C 4 py Ryd( 3p) 0.00276 0.67769 34 C 4 pz Val( 2p) 0.97996 -0.10937 35 C 4 pz Ryd( 3p) 0.00149 0.58206 36 C 4 dxy Ryd( 3d) 0.00059 2.52608 37 C 4 dxz Ryd( 3d) 0.00018 1.90504 38 C 4 dyz Ryd( 3d) 0.00039 1.93953 39 C 4 dx2y2 Ryd( 3d) 0.00075 2.65307 40 C 4 dz2 Ryd( 3d) 0.00042 2.29855 41 H 5 S Val( 1S) 0.78976 0.09647 42 H 5 S Ryd( 2S) 0.00082 0.63699 43 H 5 px Ryd( 2p) 0.00012 2.48964 44 H 5 py Ryd( 2p) 0.00035 2.95347 45 H 5 pz Ryd( 2p) 0.00013 2.21918 46 H 6 S Val( 1S) 0.78052 0.09657 47 H 6 S Ryd( 2S) 0.00061 0.59623 48 H 6 px Ryd( 2p) 0.00042 3.04845 49 H 6 py Ryd( 2p) 0.00006 2.38872 50 H 6 pz Ryd( 2p) 0.00015 2.21612 51 C 7 S Cor( 1S) 1.99911 -10.05487 52 C 7 S Val( 2S) 0.98278 -0.18580 53 C 7 S Ryd( 3S) 0.00088 1.11384 54 C 7 S Ryd( 4S) 0.00002 4.06969 55 C 7 px Val( 2p) 1.08719 -0.03364 56 C 7 px Ryd( 3p) 0.00405 0.85474 57 C 7 py Val( 2p) 1.17927 -0.05453 58 C 7 py Ryd( 3p) 0.00501 0.91385 59 C 7 pz Val( 2p) 1.00483 -0.10183 60 C 7 pz Ryd( 3p) 0.00106 0.62104 61 C 7 dxy Ryd( 3d) 0.00078 2.59722 62 C 7 dxz Ryd( 3d) 0.00046 1.92889 63 C 7 dyz Ryd( 3d) 0.00038 1.91179 64 C 7 dx2y2 Ryd( 3d) 0.00062 2.42861 65 C 7 dz2 Ryd( 3d) 0.00037 2.33174 66 H 8 S Val( 1S) 0.75869 0.10701 67 H 8 S Ryd( 2S) 0.00114 0.57672 68 H 8 px Ryd( 2p) 0.00024 2.69104 69 H 8 py Ryd( 2p) 0.00028 2.89621 70 H 8 pz Ryd( 2p) 0.00015 2.23656 71 C 9 S Cor( 1S) 1.99916 -10.05111 72 C 9 S Val( 2S) 0.96932 -0.18037 73 C 9 S Ryd( 3S) 0.00106 1.09738 74 C 9 S Ryd( 4S) 0.00003 4.08902 75 C 9 px Val( 2p) 1.09946 -0.03135 76 C 9 px Ryd( 3p) 0.00348 0.91307 77 C 9 py Val( 2p) 1.18246 -0.05058 78 C 9 py Ryd( 3p) 0.00620 0.91374 79 C 9 pz Val( 2p) 0.99945 -0.09781 80 C 9 pz Ryd( 3p) 0.00083 0.62875 81 C 9 dxy Ryd( 3d) 0.00082 2.62126 82 C 9 dxz Ryd( 3d) 0.00064 1.95157 83 C 9 dyz Ryd( 3d) 0.00025 1.88918 84 C 9 dx2y2 Ryd( 3d) 0.00059 2.42399 85 C 9 dz2 Ryd( 3d) 0.00040 2.30709 86 H 10 S Val( 1S) 0.76845 0.10688 87 H 10 S Ryd( 2S) 0.00165 0.61445 88 H 10 px Ryd( 2p) 0.00025 2.68966 89 H 10 py Ryd( 2p) 0.00029 2.90999 90 H 10 pz Ryd( 2p) 0.00017 2.24131 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.40355 1.99921 4.39469 0.00965 6.40355 H 2 0.22270 0.00000 0.77607 0.00123 0.77730 H 3 0.20184 0.00000 0.79661 0.00154 0.79816 C 4 -0.38582 1.99924 4.37663 0.00994 6.38582 H 5 0.20883 0.00000 0.78976 0.00141 0.79117 H 6 0.21825 0.00000 0.78052 0.00123 0.78175 C 7 -0.26681 1.99911 4.25407 0.01363 6.26681 H 8 0.23951 0.00000 0.75869 0.00179 0.76049 C 9 -0.26414 1.99916 4.25069 0.01430 6.26414 H 10 0.22919 0.00000 0.76845 0.00236 0.77081 ======================================================================= * Total * 0.00000 7.99672 21.94619 0.05710 30.00000 Natural Population -------------------------------------------------------- Core 7.99672 ( 99.9590% of 8) Valence 21.94619 ( 99.7554% of 22) Natural Minimal Basis 29.94290 ( 99.8097% of 30) Natural Rydberg Basis 0.05710 ( 0.1903% of 30) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.06)2p( 3.34)3p( 0.01) H 2 1S( 0.78) H 3 1S( 0.80) C 4 [core]2S( 1.06)2p( 3.31)3p( 0.01) H 5 1S( 0.79) H 6 1S( 0.78) C 7 [core]2S( 0.98)2p( 3.27)3p( 0.01) H 8 1S( 0.76) C 9 [core]2S( 0.97)2p( 3.28)3p( 0.01) H 10 1S( 0.77) 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 29.73732 0.26268 4 11 0 0 0 0 0.13 2(2) 1.90 29.73732 0.26268 4 11 0 0 0 0 0.13 3(1) 1.80 29.73732 0.26268 4 11 0 0 0 0 0.13 4(2) 1.80 29.73732 0.26268 4 11 0 0 0 0 0.13 5(1) 1.70 29.73732 0.26268 4 11 0 0 0 0 0.13 6(2) 1.70 29.73732 0.26268 4 11 0 0 0 0 0.13 7(1) 1.60 29.73732 0.26268 4 11 0 0 0 0 0.13 8(2) 1.60 29.73732 0.26268 4 11 0 0 0 0 0.13 9(1) 1.50 29.73732 0.26268 4 11 0 0 0 0 0.13 10(2) 1.50 29.73732 0.26268 4 11 0 0 0 0 0.13 11(1) 1.70 29.73732 0.26268 4 11 0 0 0 0 0.13 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 7.99673 ( 99.959% of 8) Valence Lewis 21.74060 ( 98.821% of 22) ================== ============================ Total Lewis 29.73732 ( 99.124% of 30) ----------------------------------------------------- Valence non-Lewis 0.22735 ( 0.758% of 30) Rydberg non-Lewis 0.03532 ( 0.118% of 30) ================== ============================ Total non-Lewis 0.26268 ( 0.876% of 30) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98651) BD ( 1) C 1 - H 2 ( 61.06%) 0.7814* C 1 s( 32.50%)p 2.08( 67.45%)d 0.00( 0.05%) 0.0004 -0.5701 -0.0060 0.0003 0.8007 0.0060 0.1817 -0.0169 -0.0008 0.0000 -0.0092 0.0000 0.0000 -0.0154 0.0114 ( 38.94%) 0.6240* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0008 -0.0222 -0.0048 0.0000 2. (1.98984) BD ( 1) C 1 - H 3 ( 60.36%) 0.7769* C 1 s( 29.77%)p 2.36( 70.18%)d 0.00( 0.05%) -0.0001 0.5456 0.0069 0.0000 0.2045 -0.0175 0.8121 0.0115 -0.0009 0.0000 0.0106 0.0000 -0.0001 -0.0149 -0.0111 ( 39.64%) 0.6296* H 3 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0024 -0.0067 -0.0210 0.0000 3. (1.98985) BD ( 1) C 1 - C 9 ( 48.51%) 0.6965* C 1 s( 37.72%)p 1.65( 62.24%)d 0.00( 0.04%) 0.0002 0.6140 -0.0161 0.0003 0.5618 0.0182 -0.5529 -0.0264 0.0003 0.0000 -0.0173 0.0000 0.0000 0.0021 -0.0113 ( 51.49%) 0.7176* C 9 s( 38.08%)p 1.63( 61.89%)d 0.00( 0.03%) -0.0001 0.6169 -0.0157 -0.0008 -0.4681 -0.0204 0.6316 0.0203 0.0000 0.0000 -0.0154 0.0000 0.0000 -0.0004 -0.0098 4. (1.93905) BD ( 2) C 1 - C 9 ( 50.23%) 0.7088* C 1 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 -0.0001 0.0000 0.0000 0.0007 -0.0001 0.0010 0.0000 0.9992 -0.0332 0.0000 0.0156 -0.0186 0.0000 0.0000 ( 49.77%) 0.7055* C 9 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 -0.0001 0.0000 0.0000 0.0004 0.0000 0.0003 0.0000 0.9994 -0.0250 0.0000 -0.0154 0.0161 0.0000 0.0000 5. (1.98910) BD ( 1) C 4 - H 5 ( 60.57%) 0.7783* C 4 s( 30.69%)p 2.26( 69.26%)d 0.00( 0.05%) -0.0002 0.5540 0.0074 0.0001 -0.3230 0.0173 0.7667 0.0133 0.0001 0.0000 -0.0142 0.0000 0.0000 -0.0114 -0.0115 ( 39.43%) 0.6279* H 5 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0017 0.0095 -0.0200 0.0000 6. (1.98806) BD ( 1) C 4 - H 6 ( 60.88%) 0.7803* C 4 s( 31.29%)p 2.19( 68.66%)d 0.00( 0.05%) -0.0003 0.5594 0.0052 -0.0008 0.8265 0.0033 -0.0563 0.0175 0.0000 0.0000 -0.0045 0.0000 0.0000 0.0175 -0.0113 ( 39.12%) 0.6254* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0008 -0.0225 0.0021 0.0000 7. (1.98982) BD ( 1) C 4 - C 7 ( 48.97%) 0.6998* C 4 s( 38.01%)p 1.63( 61.95%)d 0.00( 0.04%) 0.0002 0.6163 -0.0151 0.0007 -0.4598 -0.0108 -0.6381 -0.0306 -0.0003 0.0000 0.0164 0.0000 0.0000 -0.0042 -0.0107 ( 51.03%) 0.7143* C 7 s( 35.55%)p 1.81( 64.41%)d 0.00( 0.03%) 0.0000 0.5961 -0.0154 -0.0011 0.4394 0.0291 0.6707 0.0186 -0.0002 0.0000 0.0146 0.0000 0.0000 -0.0060 -0.0098 8. (1.92825) BD ( 2) C 4 - C 7 ( 49.36%) 0.7025* C 4 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0002 0.0000 0.0000 -0.0001 0.0000 -0.0003 0.0000 0.9992 -0.0330 0.0000 -0.0135 -0.0202 0.0000 0.0000 ( 50.64%) 0.7116* C 7 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9993 -0.0283 0.0000 0.0109 0.0198 0.0000 0.0000 9. (1.98089) BD ( 1) C 7 - H 8 ( 62.05%) 0.7877* C 7 s( 30.08%)p 2.32( 69.88%)d 0.00( 0.04%) 0.0004 -0.5482 -0.0168 -0.0005 -0.3878 0.0113 0.7404 -0.0054 0.0001 0.0000 0.0164 0.0000 0.0000 0.0064 0.0116 ( 37.95%) 0.6161* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0014 0.0150 -0.0172 0.0000 10. (1.98429) BD ( 1) C 7 - C 9 ( 49.80%) 0.7057* C 7 s( 34.38%)p 1.91( 65.58%)d 0.00( 0.04%) 0.0000 0.5863 -0.0049 0.0006 -0.8093 -0.0065 0.0101 -0.0246 -0.0001 0.0000 -0.0024 0.0000 0.0000 0.0172 -0.0110 ( 50.20%) 0.7085* C 9 s( 36.82%)p 1.71( 63.14%)d 0.00( 0.04%) 0.0000 0.6068 -0.0049 0.0012 0.7944 0.0024 -0.0035 -0.0172 -0.0002 0.0000 -0.0023 0.0000 0.0000 0.0168 -0.0103 11. (1.97492) BD ( 1) C 9 - H 10 ( 61.44%) 0.7838* C 9 s( 25.12%)p 2.98( 74.82%)d 0.00( 0.05%) 0.0003 -0.5008 -0.0199 0.0003 0.3858 -0.0114 0.7741 -0.0033 -0.0005 0.0000 -0.0176 0.0000 0.0000 0.0067 0.0129 ( 38.56%) 0.6210* H 10 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0013 -0.0143 -0.0170 0.0000 12. (1.99922) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0004 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99924) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.99911) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0001 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99915) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0001 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (0.00279) RY*( 1) C 1 s( 0.93%)p94.09( 87.96%)d11.88( 11.11%) 0.0000 0.0016 0.0956 0.0145 0.0120 0.7284 0.0096 0.5905 0.0001 0.0001 -0.0608 -0.0001 0.0002 0.3266 0.0271 17. (0.00105) RY*( 2) C 1 s( 16.46%)p 4.97( 81.75%)d 0.11( 1.79%) 0.0000 -0.0002 0.4053 -0.0173 0.0286 -0.5645 -0.0358 0.7048 0.0000 -0.0007 0.0248 -0.0001 -0.0001 -0.1251 -0.0405 18. (0.00027) RY*( 3) C 1 s( 0.00%)p 1.00( 91.89%)d 0.09( 8.11%) 0.0000 0.0000 0.0007 0.0002 0.0000 -0.0001 0.0000 0.0003 0.0259 0.9582 0.0002 0.2698 -0.0912 -0.0006 0.0000 19. (0.00008) RY*( 4) C 1 s( 20.36%)p 0.52( 10.52%)d 3.39( 69.12%) 20. (0.00000) RY*( 5) C 1 s( 72.89%)p 0.25( 18.08%)d 0.12( 9.03%) 21. (0.00001) RY*( 6) C 1 s( 1.42%)p 0.12( 0.17%)d69.37( 98.41%) 22. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( 7.36%)d12.58( 92.64%) 23. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 0.81%)d99.99( 99.19%) 24. (0.00000) RY*( 9) C 1 s( 87.19%)p 0.02( 1.35%)d 0.13( 11.46%) 25. (0.00001) RY*(10) C 1 s( 0.75%)p 0.40( 0.30%)d99.99( 98.94%) 26. (0.00061) RY*( 1) H 2 s( 98.00%)p 0.02( 2.00%) -0.0012 0.9900 0.0475 -0.1331 0.0007 27. (0.00016) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0006 -0.0009 -0.0010 -1.0000 28. (0.00004) RY*( 3) H 2 s( 1.99%)p49.16( 98.01%) 29. (0.00002) RY*( 4) H 2 s( 0.05%)p99.99( 99.95%) 30. (0.00096) RY*( 1) H 3 s( 98.09%)p 0.02( 1.91%) -0.0026 0.9904 0.1280 -0.0520 -0.0010 31. (0.00013) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0008 0.0018 0.0007 1.0000 32. (0.00005) RY*( 3) H 3 s( 1.90%)p51.62( 98.10%) 33. (0.00002) RY*( 4) H 3 s( 0.06%)p99.99( 99.94%) 34. (0.00327) RY*( 1) C 4 s( 0.47%)p99.99( 91.95%)d16.13( 7.58%) 0.0000 -0.0044 0.0649 0.0216 0.0134 0.8409 -0.0083 -0.4605 0.0000 0.0001 -0.0961 0.0000 0.0000 -0.2580 0.0039 35. (0.00091) RY*( 2) C 4 s( 12.56%)p 6.93( 87.08%)d 0.03( 0.35%) 0.0000 -0.0004 0.3533 -0.0283 -0.0237 0.4157 -0.0385 0.8343 0.0000 0.0005 -0.0251 -0.0001 0.0000 -0.0389 -0.0373 36. (0.00028) RY*( 3) C 4 s( 0.00%)p 1.00( 88.52%)d 0.13( 11.48%) 0.0000 0.0000 0.0006 0.0000 0.0000 0.0001 0.0000 0.0003 -0.0242 -0.9406 -0.0001 0.3129 0.1299 -0.0005 0.0001 37. (0.00007) RY*( 4) C 4 s( 46.26%)p 0.07( 3.19%)d 1.09( 50.55%) 38. (0.00000) RY*( 5) C 4 s( 47.12%)p 0.28( 13.25%)d 0.84( 39.63%) 39. (0.00001) RY*( 6) C 4 s( 10.19%)p 0.10( 1.02%)d 8.71( 88.79%) 40. (0.00000) RY*( 7) C 4 s( 0.00%)p 1.00( 9.98%)d 9.02( 90.02%) 41. (0.00000) RY*( 8) C 4 s( 0.00%)p 1.00( 1.56%)d63.06( 98.44%) 42. (0.00000) RY*( 9) C 4 s( 80.14%)p 0.04( 2.98%)d 0.21( 16.88%) 43. (0.00001) RY*(10) C 4 s( 3.26%)p 0.20( 0.65%)d29.48( 96.09%) 44. (0.00083) RY*( 1) H 5 s( 98.80%)p 0.01( 1.20%) -0.0020 0.9940 -0.0926 -0.0582 0.0005 45. (0.00013) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0004 -0.0009 -0.0001 -1.0000 46. (0.00005) RY*( 3) H 5 s( 1.19%)p82.81( 98.81%) 47. (0.00001) RY*( 4) H 5 s( 0.05%)p99.99( 99.95%) 48. (0.00062) RY*( 1) H 6 s( 97.46%)p 0.03( 2.54%) -0.0014 0.9872 -0.0426 -0.1535 0.0000 49. (0.00015) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 1.0000 50. (0.00004) RY*( 3) H 6 s( 2.52%)p38.63( 97.48%) 51. (0.00002) RY*( 4) H 6 s( 0.06%)p99.99( 99.94%) 52. (0.00481) RY*( 1) C 7 s( 0.30%)p99.99( 93.38%)d21.10( 6.32%) 0.0000 0.0038 0.0529 0.0137 -0.0223 -0.4511 0.0113 0.8542 0.0000 -0.0001 -0.2009 0.0001 0.0001 -0.1510 -0.0069 53. (0.00289) RY*( 2) C 7 s( 1.12%)p86.08( 96.62%)d 2.01( 2.25%) 0.0000 0.0068 0.1055 -0.0074 0.0230 -0.8563 0.0301 -0.4812 0.0000 0.0001 0.0155 0.0000 0.0000 -0.1493 -0.0042 54. (0.00090) RY*( 3) C 7 s( 0.00%)p 1.00( 51.04%)d 0.96( 48.96%) 0.0000 0.0000 0.0009 0.0001 0.0000 0.0000 0.0000 -0.0001 -0.0309 -0.7138 0.0001 0.6792 0.1682 0.0003 0.0000 55. (0.00026) RY*( 4) C 7 s( 91.64%)p 0.01( 1.18%)d 0.08( 7.18%) 0.0000 -0.0010 0.9497 -0.1203 -0.0011 0.1034 0.0232 -0.0231 0.0000 0.0005 -0.1930 -0.0007 -0.0001 0.1462 -0.1148 56. (0.00010) RY*( 5) C 7 s( 4.69%)p 0.57( 2.68%)d19.75( 92.63%) 0.0000 0.0040 0.2162 -0.0122 -0.0208 0.1578 -0.0098 0.0375 0.0000 0.0003 0.4842 0.0003 0.0000 -0.8294 0.0635 57. (0.00003) RY*( 6) C 7 s( 35.05%)p 0.05( 1.67%)d 1.81( 63.27%) 58. (0.00000) RY*( 7) C 7 s( 0.00%)p 1.00( 47.49%)d 1.11( 52.51%) 59. (0.00000) RY*( 8) C 7 s( 0.00%)p 1.00( 1.52%)d65.00( 98.48%) 60. (0.00000) RY*( 9) C 7 s( 54.80%)p 0.00( 0.03%)d 0.82( 45.17%) 61. (0.00001) RY*(10) C 7 s( 12.38%)p 0.37( 4.57%)d 6.71( 83.05%) 62. (0.00119) RY*( 1) H 8 s( 95.85%)p 0.04( 4.15%) -0.0016 0.9791 0.1474 0.1404 0.0001 63. (0.00015) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 -0.0002 1.0000 64. (0.00005) RY*( 3) H 8 s( 4.09%)p23.44( 95.91%) 65. (0.00001) RY*( 4) H 8 s( 0.11%)p99.99( 99.89%) 66. (0.00638) RY*( 1) C 9 s( 0.33%)p99.99( 95.83%)d11.72( 3.84%) 0.0000 0.0009 0.0571 0.0034 -0.0213 -0.3765 -0.0018 -0.9034 0.0000 0.0007 -0.1584 -0.0001 0.0001 0.1127 0.0245 67. (0.00264) RY*( 2) C 9 s( 3.82%)p24.33( 92.92%)d 0.85( 3.26%) 0.0000 0.0077 0.1951 -0.0069 -0.0118 0.8876 0.0284 -0.3748 0.0000 -0.0009 -0.0284 -0.0001 -0.0001 -0.1781 -0.0092 68. (0.00095) RY*( 3) C 9 s( 0.00%)p 1.00( 41.39%)d 1.42( 58.61%) 0.0000 0.0000 0.0006 0.0001 0.0000 -0.0011 0.0000 -0.0001 -0.0301 -0.6426 -0.0001 -0.7492 0.1578 -0.0008 0.0000 69. (0.00020) RY*( 4) C 9 s( 72.31%)p 0.09( 6.63%)d 0.29( 21.06%) 0.0000 0.0040 0.8489 0.0490 0.0148 -0.2260 0.0138 0.1217 0.0000 -0.0009 -0.1518 0.0022 -0.0007 -0.4309 0.0438 70. (0.00014) RY*( 5) C 9 s( 25.43%)p 0.02( 0.46%)d 2.91( 74.11%) 0.0000 -0.0057 0.4788 -0.1579 -0.0088 0.0609 0.0198 0.0204 0.0000 0.0018 0.4082 -0.0021 0.0005 0.7385 -0.1707 71. (0.00004) RY*( 6) C 9 s( 47.85%)p 0.01( 0.25%)d 1.08( 51.89%) 72. (0.00000) RY*( 7) C 9 s( 0.00%)p 1.00( 57.59%)d 0.74( 42.41%) 73. (0.00000) RY*( 8) C 9 s( 0.00%)p 1.00( 1.07%)d92.08( 98.93%) 74. (0.00001) RY*( 9) C 9 s( 5.54%)p 0.73( 4.05%)d16.32( 90.41%) 75. (0.00000) RY*(10) C 9 s( 44.70%)p 0.00( 0.00%)d 1.24( 55.30%) 76. (0.00173) RY*( 1) H 10 s( 95.62%)p 0.05( 4.38%) -0.0016 0.9779 -0.1509 0.1449 -0.0003 77. (0.00017) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 0.0000 0.0004 0.0004 0.0001 1.0000 78. (0.00007) RY*( 3) H 10 s( 4.30%)p22.28( 95.70%) 79. (0.00001) RY*( 4) H 10 s( 0.13%)p99.99( 99.87%) 80. (0.00487) BD*( 1) C 1 - H 2 ( 38.94%) 0.6240* C 1 s( 32.50%)p 2.08( 67.45%)d 0.00( 0.05%) -0.0004 0.5701 0.0060 -0.0003 -0.8007 -0.0060 -0.1817 0.0169 0.0008 0.0000 0.0092 0.0000 0.0000 0.0154 -0.0114 ( 61.06%) -0.7814* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0008 0.0222 0.0048 0.0000 81. (0.01349) BD*( 1) C 1 - H 3 ( 39.64%) 0.6296* C 1 s( 29.77%)p 2.36( 70.18%)d 0.00( 0.05%) 0.0001 -0.5456 -0.0069 0.0000 -0.2045 0.0175 -0.8121 -0.0115 0.0009 0.0000 -0.0106 0.0000 0.0001 0.0149 0.0111 ( 60.36%) -0.7769* H 3 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0024 0.0067 0.0210 0.0000 82. (0.00919) BD*( 1) C 1 - C 9 ( 51.49%) 0.7176* C 1 s( 37.72%)p 1.65( 62.24%)d 0.00( 0.04%) 0.0002 0.6140 -0.0161 0.0003 0.5618 0.0182 -0.5529 -0.0264 0.0003 0.0000 -0.0173 0.0000 0.0000 0.0021 -0.0113 ( 48.51%) -0.6965* C 9 s( 38.08%)p 1.63( 61.89%)d 0.00( 0.03%) -0.0001 0.6169 -0.0157 -0.0008 -0.4681 -0.0204 0.6316 0.0203 0.0000 0.0000 -0.0154 0.0000 0.0000 -0.0004 -0.0098 83. (0.07010) BD*( 2) C 1 - C 9 ( 49.77%) 0.7055* C 1 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0001 0.0000 0.0000 -0.0007 0.0001 -0.0010 0.0000 -0.9992 0.0332 0.0000 -0.0156 0.0186 0.0000 0.0000 ( 50.23%) -0.7088* C 9 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0001 0.0000 0.0000 -0.0004 0.0000 -0.0003 0.0000 -0.9994 0.0250 0.0000 0.0154 -0.0161 0.0000 0.0000 84. (0.00973) BD*( 1) C 4 - H 5 ( 39.43%) 0.6279* C 4 s( 30.69%)p 2.26( 69.26%)d 0.00( 0.05%) 0.0002 -0.5540 -0.0074 -0.0001 0.3230 -0.0173 -0.7667 -0.0133 -0.0001 0.0000 0.0142 0.0000 0.0000 0.0114 0.0115 ( 60.57%) -0.7783* H 5 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0017 -0.0095 0.0200 0.0000 85. (0.00538) BD*( 1) C 4 - H 6 ( 39.12%) 0.6254* C 4 s( 31.29%)p 2.19( 68.66%)d 0.00( 0.05%) 0.0003 -0.5594 -0.0052 0.0008 -0.8265 -0.0033 0.0563 -0.0175 0.0000 0.0000 0.0045 0.0000 0.0000 -0.0175 0.0113 ( 60.88%) -0.7803* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0008 0.0225 -0.0021 0.0000 86. (0.00907) BD*( 1) C 4 - C 7 ( 51.03%) 0.7143* C 4 s( 38.01%)p 1.63( 61.95%)d 0.00( 0.04%) 0.0002 0.6163 -0.0151 0.0007 -0.4598 -0.0108 -0.6381 -0.0306 -0.0003 0.0000 0.0164 0.0000 0.0000 -0.0042 -0.0107 ( 48.97%) -0.6998* C 7 s( 35.55%)p 1.81( 64.41%)d 0.00( 0.03%) 0.0000 0.5961 -0.0154 -0.0011 0.4394 0.0291 0.6707 0.0186 -0.0002 0.0000 0.0146 0.0000 0.0000 -0.0060 -0.0098 87. (0.05932) BD*( 2) C 4 - C 7 ( 50.64%) 0.7116* C 4 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0002 0.0000 0.0000 -0.0001 0.0000 -0.0003 0.0000 0.9992 -0.0330 0.0000 -0.0135 -0.0202 0.0000 0.0000 ( 49.36%) -0.7025* C 7 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9993 -0.0283 0.0000 0.0109 0.0198 0.0000 0.0000 88. (0.01172) BD*( 1) C 7 - H 8 ( 37.95%) 0.6161* C 7 s( 30.08%)p 2.32( 69.88%)d 0.00( 0.04%) -0.0004 0.5482 0.0168 0.0005 0.3878 -0.0113 -0.7404 0.0054 -0.0001 0.0000 -0.0164 0.0000 0.0000 -0.0064 -0.0116 ( 62.05%) -0.7877* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0014 -0.0150 0.0172 0.0000 89. (0.02267) BD*( 1) C 7 - C 9 ( 50.20%) 0.7085* C 7 s( 34.38%)p 1.91( 65.58%)d 0.00( 0.04%) 0.0000 0.5863 -0.0049 0.0006 -0.8093 -0.0065 0.0101 -0.0246 -0.0001 0.0000 -0.0024 0.0000 0.0000 0.0172 -0.0110 ( 49.80%) -0.7057* C 9 s( 36.82%)p 1.71( 63.14%)d 0.00( 0.04%) 0.0000 0.6068 -0.0049 0.0012 0.7944 0.0024 -0.0035 -0.0172 -0.0002 0.0000 -0.0023 0.0000 0.0000 0.0168 -0.0103 90. (0.01181) BD*( 1) C 9 - H 10 ( 38.56%) 0.6210* C 9 s( 25.12%)p 2.98( 74.82%)d 0.00( 0.05%) -0.0003 0.5008 0.0199 -0.0003 -0.3858 0.0114 -0.7741 0.0033 0.0005 0.0000 0.0176 0.0000 0.0000 -0.0067 -0.0129 ( 61.44%) -0.7838* H 10 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0013 0.0143 0.0170 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 - H 2 89.9 193.4 89.9 191.5 1.8 -- -- -- 2. BD ( 1) C 1 - H 3 90.1 73.5 90.1 77.2 3.7 -- -- -- 3. BD ( 1) C 1 - C 9 90.0 313.6 90.0 315.0 1.4 90.0 126.8 6.7 4. BD ( 2) C 1 - C 9 90.0 313.6 179.9 237.3 90.0 0.0 0.0 90.0 5. BD ( 1) C 4 - H 5 90.0 114.5 90.0 111.4 3.1 -- -- -- 6. BD ( 1) C 4 - H 6 90.0 354.6 90.0 357.3 2.7 -- -- -- 7. BD ( 1) C 4 - C 7 90.0 234.8 -- -- -- 90.0 55.8 1.0 8. BD ( 2) C 4 - C 7 90.0 234.8 0.0 0.0 90.0 0.0 0.0 90.0 9. BD ( 1) C 7 - H 8 90.0 303.9 90.0 297.1 6.8 -- -- -- 10. BD ( 1) C 7 - C 9 90.0 177.8 90.0 181.0 3.2 -- -- -- 11. BD ( 1) C 9 - H 10 90.0 236.7 90.0 244.1 7.4 -- -- -- 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 1. BD ( 1) C 1 - H 2 / 66. RY*( 1) C 9 1.95 1.64 0.051 1. BD ( 1) C 1 - H 2 / 82. BD*( 1) C 1 - C 9 1.44 1.17 0.037 1. BD ( 1) C 1 - H 2 / 89. BD*( 1) C 7 - C 9 7.01 1.02 0.076 2. BD ( 1) C 1 - H 3 / 66. RY*( 1) C 9 0.55 1.64 0.027 2. BD ( 1) C 1 - H 3 / 67. RY*( 2) C 9 2.17 1.40 0.049 2. BD ( 1) C 1 - H 3 / 82. BD*( 1) C 1 - C 9 0.65 1.16 0.024 2. BD ( 1) C 1 - H 3 / 90. BD*( 1) C 9 - H 10 2.55 1.02 0.046 3. BD ( 1) C 1 - C 9 / 52. RY*( 1) C 7 0.50 1.90 0.028 3. BD ( 1) C 1 - C 9 / 53. RY*( 2) C 7 0.96 1.46 0.033 3. BD ( 1) C 1 - C 9 / 76. RY*( 1) H 10 0.76 1.43 0.029 3. BD ( 1) C 1 - C 9 / 80. BD*( 1) C 1 - H 2 0.80 1.22 0.028 3. BD ( 1) C 1 - C 9 / 81. BD*( 1) C 1 - H 3 0.90 1.22 0.030 3. BD ( 1) C 1 - C 9 / 88. BD*( 1) C 7 - H 8 1.45 1.22 0.038 3. BD ( 1) C 1 - C 9 / 89. BD*( 1) C 7 - C 9 3.16 1.21 0.055 3. BD ( 1) C 1 - C 9 / 90. BD*( 1) C 9 - H 10 1.29 1.22 0.035 4. BD ( 2) C 1 - C 9 / 54. RY*( 3) C 7 1.00 1.52 0.035 4. BD ( 2) C 1 - C 9 / 87. BD*( 2) C 4 - C 7 11.99 0.30 0.054 5. BD ( 1) C 4 - H 5 / 53. RY*( 2) C 7 2.05 1.27 0.046 5. BD ( 1) C 4 - H 5 / 86. BD*( 1) C 4 - C 7 0.79 1.16 0.027 5. BD ( 1) C 4 - H 5 / 88. BD*( 1) C 7 - H 8 3.19 1.03 0.051 6. BD ( 1) C 4 - H 6 / 52. RY*( 1) C 7 1.68 1.71 0.048 6. BD ( 1) C 4 - H 6 / 86. BD*( 1) C 4 - C 7 1.03 1.16 0.031 6. BD ( 1) C 4 - H 6 / 89. BD*( 1) C 7 - C 9 5.22 1.02 0.065 7. BD ( 1) C 4 - C 7 / 66. RY*( 1) C 9 1.42 1.83 0.046 7. BD ( 1) C 4 - C 7 / 67. RY*( 2) C 9 0.67 1.59 0.029 7. BD ( 1) C 4 - C 7 / 84. BD*( 1) C 4 - H 5 0.79 1.22 0.028 7. BD ( 1) C 4 - C 7 / 85. BD*( 1) C 4 - H 6 0.88 1.22 0.029 7. BD ( 1) C 4 - C 7 / 88. BD*( 1) C 7 - H 8 1.24 1.22 0.035 7. BD ( 1) C 4 - C 7 / 89. BD*( 1) C 7 - C 9 2.17 1.21 0.046 7. BD ( 1) C 4 - C 7 / 90. BD*( 1) C 9 - H 10 1.62 1.22 0.040 8. BD ( 2) C 4 - C 7 / 68. RY*( 3) C 9 1.00 1.67 0.037 8. BD ( 2) C 4 - C 7 / 83. BD*( 2) C 1 - C 9 14.69 0.31 0.060 9. BD ( 1) C 7 - H 8 / 34. RY*( 1) C 4 0.85 1.65 0.034 9. BD ( 1) C 7 - H 8 / 66. RY*( 1) C 9 1.12 1.64 0.038 9. BD ( 1) C 7 - H 8 / 82. BD*( 1) C 1 - C 9 3.43 1.16 0.057 9. BD ( 1) C 7 - H 8 / 84. BD*( 1) C 4 - H 5 4.49 1.03 0.061 9. BD ( 1) C 7 - H 8 / 86. BD*( 1) C 4 - C 7 0.92 1.15 0.029 10. BD ( 1) C 7 - C 9 / 16. RY*( 1) C 1 1.04 1.85 0.039 10. BD ( 1) C 7 - C 9 / 34. RY*( 1) C 4 1.36 1.79 0.044 10. BD ( 1) C 7 - C 9 / 80. BD*( 1) C 1 - H 2 1.11 1.17 0.032 10. BD ( 1) C 7 - C 9 / 82. BD*( 1) C 1 - C 9 3.12 1.30 0.057 10. BD ( 1) C 7 - C 9 / 85. BD*( 1) C 4 - H 6 1.87 1.17 0.042 10. BD ( 1) C 7 - C 9 / 86. BD*( 1) C 4 - C 7 2.20 1.29 0.048 10. BD ( 1) C 7 - C 9 / 88. BD*( 1) C 7 - H 8 0.76 1.17 0.027 10. BD ( 1) C 7 - C 9 / 90. BD*( 1) C 9 - H 10 0.79 1.17 0.027 11. BD ( 1) C 9 - H 10 / 16. RY*( 1) C 1 0.93 1.68 0.036 11. BD ( 1) C 9 - H 10 / 52. RY*( 1) C 7 1.06 1.68 0.038 11. BD ( 1) C 9 - H 10 / 81. BD*( 1) C 1 - H 3 6.46 1.00 0.072 11. BD ( 1) C 9 - H 10 / 82. BD*( 1) C 1 - C 9 0.75 1.14 0.026 11. BD ( 1) C 9 - H 10 / 86. BD*( 1) C 4 - C 7 3.17 1.13 0.054 12. CR ( 1) C 1 / 67. RY*( 2) C 9 2.47 10.93 0.147 12. CR ( 1) C 1 / 82. BD*( 1) C 1 - C 9 0.67 10.69 0.076 12. CR ( 1) C 1 / 89. BD*( 1) C 7 - C 9 2.00 10.54 0.130 13. CR ( 1) C 4 / 44. RY*( 1) H 5 0.50 10.71 0.065 13. CR ( 1) C 4 / 53. RY*( 2) C 7 2.43 10.79 0.145 13. CR ( 1) C 4 / 86. BD*( 1) C 4 - C 7 0.71 10.68 0.078 13. CR ( 1) C 4 / 89. BD*( 1) C 7 - C 9 0.99 10.54 0.092 14. CR ( 1) C 7 / 35. RY*( 2) C 4 2.28 10.72 0.140 14. CR ( 1) C 7 / 67. RY*( 2) C 9 1.00 10.94 0.093 14. CR ( 1) C 7 / 69. RY*( 4) C 9 0.64 11.31 0.076 14. CR ( 1) C 7 / 82. BD*( 1) C 1 - C 9 1.12 10.70 0.098 14. CR ( 1) C 7 / 84. BD*( 1) C 4 - H 5 0.63 10.56 0.073 14. CR ( 1) C 7 / 85. BD*( 1) C 4 - H 6 0.55 10.56 0.068 14. CR ( 1) C 7 / 86. BD*( 1) C 4 - C 7 0.88 10.69 0.087 15. CR ( 1) C 9 / 17. RY*( 2) C 1 2.31 10.77 0.141 15. CR ( 1) C 9 / 53. RY*( 2) C 7 1.02 10.80 0.094 15. CR ( 1) C 9 / 80. BD*( 1) C 1 - H 2 0.51 10.56 0.065 15. CR ( 1) C 9 / 81. BD*( 1) C 1 - H 3 0.67 10.56 0.076 15. CR ( 1) C 9 / 82. BD*( 1) C 1 - C 9 0.74 10.69 0.080 15. CR ( 1) C 9 / 86. BD*( 1) C 4 - C 7 0.59 10.68 0.071 15. CR ( 1) C 9 / 88. BD*( 1) C 7 - H 8 0.64 10.56 0.074 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H6) 1. BD ( 1) C 1 - H 2 1.98651 -0.52530 89(v),66(v),82(g) 2. BD ( 1) C 1 - H 3 1.98984 -0.51743 90(v),67(v),82(g),66(v) 3. BD ( 1) C 1 - C 9 1.98985 -0.71214 89(g),88(v),90(g),53(v) 81(g),80(g),76(v),52(v) 4. BD ( 2) C 1 - C 9 1.93905 -0.25908 87(v),54(v) 5. BD ( 1) C 4 - H 5 1.98910 -0.52446 88(v),53(v),86(g) 6. BD ( 1) C 4 - H 6 1.98806 -0.52592 89(v),52(v),86(g) 7. BD ( 1) C 4 - C 7 1.98982 -0.71045 89(g),90(v),66(v),88(g) 85(g),84(g),67(v) 8. BD ( 2) C 4 - C 7 1.92825 -0.26127 83(v),68(v) 9. BD ( 1) C 7 - H 8 1.98089 -0.52044 84(v),82(v),66(v),86(g) 34(v) 10. BD ( 1) C 7 - C 9 1.98429 -0.66106 82(g),86(g),85(v),34(v) 80(v),16(v),90(g),88(g) 11. BD ( 1) C 9 - H 10 1.97492 -0.49341 81(v),86(v),52(v),16(v) 82(g) 12. CR ( 1) C 1 1.99922 -10.04449 67(v),89(v),82(g) 13. CR ( 1) C 4 1.99924 -10.04673 53(v),89(v),86(g),44(v) 14. CR ( 1) C 7 1.99911 -10.05526 35(v),82(v),67(v),86(g) 69(v),84(v),85(v) 15. CR ( 1) C 9 1.99915 -10.05142 17(v),53(v),82(g),81(v) 88(v),86(v),80(v) 16. RY*( 1) C 1 0.00279 1.18892 17. RY*( 2) C 1 0.00105 0.71891 18. RY*( 3) C 1 0.00027 0.68535 19. RY*( 4) C 1 0.00008 2.27886 20. RY*( 5) C 1 0.00000 1.23519 21. RY*( 6) C 1 0.00001 2.51685 22. RY*( 7) C 1 0.00000 1.83647 23. RY*( 8) C 1 0.00000 1.92164 24. RY*( 9) C 1 0.00000 3.86207 25. RY*( 10) C 1 0.00001 2.29800 26. RY*( 1) H 2 0.00061 0.64117 27. RY*( 2) H 2 0.00016 2.21864 28. RY*( 3) H 2 0.00004 2.34790 29. RY*( 4) H 2 0.00002 3.04278 30. RY*( 1) H 3 0.00096 0.67570 31. RY*( 2) H 3 0.00013 2.22542 32. RY*( 3) H 3 0.00005 2.34844 33. RY*( 4) H 3 0.00002 3.06011 34. RY*( 1) C 4 0.00327 1.12973 35. RY*( 2) C 4 0.00091 0.66511 36. RY*( 3) C 4 0.00028 0.72471 37. RY*( 4) C 4 0.00007 2.13456 38. RY*( 5) C 4 0.00000 1.66284 39. RY*( 6) C 4 0.00001 2.43399 40. RY*( 7) C 4 0.00000 1.78367 41. RY*( 8) C 4 0.00000 1.92130 42. RY*( 9) C 4 0.00000 3.78796 43. RY*( 10) C 4 0.00001 2.27821 44. RY*( 1) H 5 0.00083 0.66315 45. RY*( 2) H 5 0.00013 2.21918 46. RY*( 3) H 5 0.00005 2.35750 47. RY*( 4) H 5 0.00001 3.05337 48. RY*( 1) H 6 0.00062 0.65406 49. RY*( 2) H 6 0.00015 2.21612 50. RY*( 3) H 6 0.00004 2.33822 51. RY*( 4) H 6 0.00002 3.03533 52. RY*( 1) C 7 0.00481 1.18779 53. RY*( 2) C 7 0.00289 0.74553 54. RY*( 3) C 7 0.00090 1.25640 55. RY*( 4) C 7 0.00026 1.47588 56. RY*( 5) C 7 0.00010 2.32342 57. RY*( 6) C 7 0.00003 2.93854 58. RY*( 7) C 7 0.00000 1.33022 59. RY*( 8) C 7 0.00000 1.87739 60. RY*( 9) C 7 0.00000 3.15873 61. RY*( 10) C 7 0.00001 2.46016 62. RY*( 1) H 8 0.00119 0.67119 63. RY*( 2) H 8 0.00015 2.23656 64. RY*( 3) H 8 0.00005 2.44268 65. RY*( 4) H 8 0.00001 3.04383 66. RY*( 1) C 9 0.00638 1.11812 67. RY*( 2) C 9 0.00264 0.88336 68. RY*( 3) C 9 0.00095 1.40545 69. RY*( 4) C 9 0.00020 1.25784 70. RY*( 5) C 9 0.00014 2.29681 71. RY*( 6) C 9 0.00004 3.30355 72. RY*( 7) C 9 0.00000 1.20594 73. RY*( 8) C 9 0.00000 1.86001 74. RY*( 9) C 9 0.00001 2.51571 75. RY*( 10) C 9 0.00000 2.97185 76. RY*( 1) H 10 0.00173 0.71380 77. RY*( 2) H 10 0.00017 2.24131 78. RY*( 3) H 10 0.00007 2.44060 79. RY*( 4) H 10 0.00001 3.05385 80. BD*( 1) C 1 - H 2 0.00487 0.51211 81. BD*( 1) C 1 - H 3 0.01349 0.51061 82. BD*( 1) C 1 - C 9 0.00919 0.64243 83. BD*( 2) C 1 - C 9 0.07010 0.04964 84. BD*( 1) C 4 - H 5 0.00973 0.50929 85. BD*( 1) C 4 - H 6 0.00538 0.50967 86. BD*( 1) C 4 - C 7 0.00907 0.63357 87. BD*( 2) C 4 - C 7 0.05932 0.04472 88. BD*( 1) C 7 - H 8 0.01172 0.50734 89. BD*( 1) C 7 - C 9 0.02267 0.49643 90. BD*( 1) C 9 - H 10 0.01181 0.50455 ------------------------------- Total Lewis 29.73732 ( 99.1244%) Valence non-Lewis 0.22735 ( 0.7578%) Rydberg non-Lewis 0.03532 ( 0.1177%) ------------------------------- Total unit 1 30.00000 (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 -0.035217053 -0.020727491 0.000033669 2 1 0.007518742 0.004454197 0.000032992 3 1 -0.004997301 0.015265416 -0.000029324 4 6 0.026439072 -0.005656576 0.000000778 5 1 -0.006963353 0.010850280 -0.000004208 6 1 -0.010442169 -0.003100735 -0.000002811 7 6 -0.028824520 0.032141604 0.000040870 8 1 0.020424830 -0.012600856 0.000004820 9 6 0.027439958 0.009599817 -0.000021907 10 1 0.004621793 -0.030225657 -0.000054878 ------------------------------------------------------------------- Cartesian Forces: Max 0.035217053 RMS 0.015535011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040126336 RMS 0.012236812 Search for a local minimum. Step number 1 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01178 0.01821 0.01833 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.35880 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.53930 0.53930 RFO step: Lambda=-2.17637706D-02 EMin= 1.17816226D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.933 Iteration 1 RMS(Cart)= 0.08306615 RMS(Int)= 0.00304342 Iteration 2 RMS(Cart)= 0.00370653 RMS(Int)= 0.00000534 Iteration 3 RMS(Cart)= 0.00000658 RMS(Int)= 0.00000185 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000185 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00855 0.00000 0.02023 0.02023 2.04224 R2 2.02201 0.01386 0.00000 0.03282 0.03282 2.05482 R3 2.56096 -0.00758 0.00000 -0.01261 -0.01261 2.54835 R4 2.02201 0.01166 0.00000 0.02760 0.02760 2.04961 R5 2.02201 0.01018 0.00000 0.02411 0.02411 2.04612 R6 2.56096 -0.00752 0.00000 -0.01250 -0.01250 2.54846 R7 2.02201 0.01190 0.00000 0.02818 0.02818 2.05019 R8 2.77570 -0.01267 0.00000 -0.03106 -0.03106 2.74464 R9 2.02201 0.01684 0.00000 0.03986 0.03986 2.06187 A1 2.09241 -0.00670 0.00000 -0.03439 -0.03439 2.05803 A2 2.09836 -0.00301 0.00000 -0.01545 -0.01545 2.08291 A3 2.09241 0.00971 0.00000 0.04984 0.04984 2.14225 A4 2.09241 -0.00631 0.00000 -0.03240 -0.03240 2.06001 A5 2.09836 0.00481 0.00000 0.02471 0.02471 2.12306 A6 2.09241 0.00150 0.00000 0.00769 0.00769 2.10011 A7 1.93499 0.01758 0.00000 0.09466 0.09466 2.02964 A8 2.14757 0.00698 0.00000 0.02695 0.02695 2.17452 A9 2.20063 -0.02456 0.00000 -0.12161 -0.12161 2.07902 A10 2.36997 -0.02864 0.00000 -0.11053 -0.11053 2.25944 A11 1.79909 0.04013 0.00000 0.18771 0.18771 1.98679 A12 2.11413 -0.01148 0.00000 -0.07718 -0.07718 2.03695 D1 -3.14018 -0.00003 0.00000 -0.00067 -0.00066 -3.14085 D2 0.00134 -0.00004 0.00000 -0.00075 -0.00075 0.00058 D3 0.00141 -0.00004 0.00000 -0.00069 -0.00069 0.00072 D4 -3.14026 -0.00004 0.00000 -0.00077 -0.00078 -3.14103 D5 -3.14153 0.00000 0.00000 0.00008 0.00008 -3.14145 D6 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00004 D7 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D8 -3.14154 0.00000 0.00000 -0.00009 -0.00009 3.14155 D9 0.00031 0.00001 0.00000 0.00016 0.00016 0.00047 D10 -3.14119 0.00001 0.00000 0.00024 0.00024 -3.14095 D11 -3.14129 0.00000 0.00000 0.00006 0.00006 -3.14123 D12 0.00039 0.00001 0.00000 0.00015 0.00015 0.00053 Item Value Threshold Converged? Maximum Force 0.040126 0.000450 NO RMS Force 0.012237 0.000300 NO Maximum Displacement 0.289290 0.001800 NO RMS Displacement 0.083739 0.001200 NO Predicted change in Energy=-1.181230D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.638604 2.929534 0.000024 2 1 0 0.365540 3.329060 -0.000825 3 1 0 -1.466829 3.634095 0.001043 4 6 0 -3.288067 1.367276 -0.000238 5 1 0 -3.439847 2.441210 -0.000459 6 1 0 -4.163210 0.729708 -0.000182 7 6 0 -2.052257 0.827408 -0.000129 8 1 0 -2.001305 -0.256307 -0.000047 9 6 0 -0.818015 1.592994 -0.000243 10 1 0 0.112490 1.023218 -0.000758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080707 0.000000 3 H 1.087365 1.857586 0.000000 4 C 3.075761 4.146979 2.907813 0.000000 5 H 2.843487 3.907588 2.305597 1.084606 0.000000 6 H 4.154766 5.221705 3.963071 1.082759 1.858088 7 C 2.533248 3.479080 2.867093 1.348586 2.128324 8 H 3.465046 4.296139 3.926945 2.071661 3.057123 9 C 1.348528 2.101125 2.141741 2.480344 2.755625 10 H 2.048947 2.319685 3.051382 3.417918 3.824892 6 7 8 9 10 6 H 0.000000 7 C 2.113213 0.000000 8 H 2.376144 1.084913 0.000000 9 C 3.454792 1.452403 2.195471 0.000000 10 H 4.285762 2.173585 2.470894 1.091094 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.550614 0.493855 -0.000182 2 1 0 -2.616977 0.318364 0.000667 3 1 0 -1.204315 1.524602 -0.001201 4 6 0 1.525022 0.521557 0.000079 5 1 0 1.101277 1.519961 0.000301 6 1 0 2.603607 0.426574 0.000024 7 6 0 0.744580 -0.578259 -0.000029 8 1 0 1.259758 -1.533051 -0.000111 9 6 0 -0.707692 -0.558765 0.000085 10 1 0 -1.211128 -1.526772 0.000600 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4008523 5.6835552 4.4908840 Standard basis: 6-31G(d,p) (6D, 7F) There are 90 symmetry adapted cartesian basis functions of A symmetry. There are 90 symmetry adapted basis functions of A symmetry. 90 basis functions, 154 primitive gaussians, 90 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.6707322859 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 90 RedAO= T EigKep= 2.74D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Exercise 1\Reactants\BDEOpt6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.000009 -0.000007 0.007046 Ang= 0.81 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=9344024. 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) = -155.994054524 A.U. after 11 cycles NFock= 11 Conv=0.62D-08 -V/T= 2.0102 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 -0.008354345 -0.010152027 0.000009986 2 1 0.001287020 0.003233005 0.000019941 3 1 0.001588778 0.000681346 -0.000017806 4 6 0.008909415 -0.005868842 -0.000003064 5 1 -0.002235610 0.000370660 -0.000000615 6 1 -0.002436233 0.001025008 0.000001288 7 6 -0.021579677 0.008068749 0.000018460 8 1 0.006006757 -0.001624667 0.000003624 9 6 0.019849609 0.008530424 -0.000015687 10 1 -0.003035713 -0.004263656 -0.000016127 ------------------------------------------------------------------- Cartesian Forces: Max 0.021579677 RMS 0.006776373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010069776 RMS 0.003762596 Search for a local minimum. Step number 2 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.22D-02 DEPred=-1.18D-02 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0001D-01 Trust test= 1.03D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01178 0.01910 0.01912 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.13612 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16512 0.20724 0.23068 Eigenvalues --- 0.36159 0.37140 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.40639 0.53689 0.53941 RFO step: Lambda=-1.54470432D-03 EMin= 1.17816227D-02 Quartic linear search produced a step of 0.26697. Iteration 1 RMS(Cart)= 0.03241024 RMS(Int)= 0.00073190 Iteration 2 RMS(Cart)= 0.00082354 RMS(Int)= 0.00000118 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04224 0.00239 0.00540 0.00353 0.00893 2.05117 R2 2.05482 -0.00077 0.00876 -0.01002 -0.00126 2.05357 R3 2.54835 -0.00691 -0.00337 -0.01338 -0.01675 2.53160 R4 2.04961 0.00068 0.00737 -0.00393 0.00344 2.05305 R5 2.04612 0.00137 0.00644 -0.00082 0.00561 2.05173 R6 2.54846 -0.00567 -0.00334 -0.01051 -0.01385 2.53461 R7 2.05019 0.00190 0.00752 0.00009 0.00761 2.05780 R8 2.74464 0.00859 -0.00829 0.03723 0.02894 2.77358 R9 2.06187 -0.00036 0.01064 -0.01023 0.00041 2.06228 A1 2.05803 -0.00278 -0.00918 -0.01344 -0.02262 2.03541 A2 2.08291 0.00238 -0.00412 0.02242 0.01829 2.10120 A3 2.14225 0.00040 0.01331 -0.00898 0.00432 2.14657 A4 2.06001 -0.00302 -0.00865 -0.01579 -0.02444 2.03557 A5 2.12306 0.00141 0.00660 0.00504 0.01164 2.13470 A6 2.10011 0.00161 0.00205 0.01075 0.01281 2.11291 A7 2.02964 0.00207 0.02527 0.00161 0.02688 2.05652 A8 2.17452 0.00800 0.00720 0.03936 0.04656 2.22108 A9 2.07902 -0.01007 -0.03247 -0.04097 -0.07343 2.00559 A10 2.25944 -0.00555 -0.02951 -0.00572 -0.03523 2.22421 A11 1.98679 0.00816 0.05011 0.01283 0.06295 2.04974 A12 2.03695 -0.00261 -0.02060 -0.00712 -0.02772 2.00923 D1 -3.14085 -0.00002 -0.00018 -0.00068 -0.00086 3.14148 D2 0.00058 -0.00002 -0.00020 -0.00037 -0.00057 0.00001 D3 0.00072 -0.00002 -0.00018 -0.00051 -0.00070 0.00003 D4 -3.14103 -0.00001 -0.00021 -0.00020 -0.00040 -3.14143 D5 -3.14145 0.00000 0.00002 -0.00003 -0.00001 -3.14146 D6 0.00004 0.00000 0.00000 0.00004 0.00004 0.00007 D7 0.00006 0.00000 0.00000 0.00005 0.00005 0.00011 D8 3.14155 0.00000 -0.00002 0.00012 0.00009 -3.14154 D9 0.00047 0.00001 0.00004 0.00038 0.00042 0.00089 D10 -3.14095 0.00000 0.00006 0.00005 0.00012 -3.14083 D11 -3.14123 0.00001 0.00002 0.00045 0.00047 -3.14076 D12 0.00053 0.00000 0.00004 0.00013 0.00017 0.00070 Item Value Threshold Converged? Maximum Force 0.010070 0.000450 NO RMS Force 0.003763 0.000300 NO Maximum Displacement 0.093076 0.001800 NO RMS Displacement 0.032406 0.001200 NO Predicted change in Energy=-1.320021D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.626934 2.923154 0.000014 2 1 0 0.370649 3.350927 -0.000203 3 1 0 -1.457324 3.624132 0.000776 4 6 0 -3.301443 1.367345 -0.000239 5 1 0 -3.486843 2.437833 -0.000646 6 1 0 -4.174718 0.722208 0.000078 7 6 0 -2.062135 0.854420 -0.000154 8 1 0 -1.960670 -0.229781 0.000137 9 6 0 -0.794374 1.593995 -0.000484 10 1 0 0.103691 0.973965 -0.001093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085432 0.000000 3 H 1.086700 1.848277 0.000000 4 C 3.094114 4.173591 2.914424 0.000000 5 H 2.900796 3.964087 2.350799 1.086425 0.000000 6 H 4.175037 5.250764 3.975600 1.085730 1.848389 7 C 2.517829 3.485826 2.834978 1.341259 2.130021 8 H 3.423427 4.272765 3.886645 2.085302 3.073333 9 C 1.339664 2.108101 2.135641 2.517293 2.821605 10 H 2.081623 2.391906 3.075737 3.427781 3.877479 6 7 8 9 10 6 H 0.000000 7 C 2.116716 0.000000 8 H 2.410040 1.088939 0.000000 9 C 3.490951 1.467716 2.164811 0.000000 10 H 4.285810 2.169123 2.389684 1.091310 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.546245 0.503903 -0.000219 2 1 0 -2.623679 0.372382 -0.000001 3 1 0 -1.180624 1.527249 -0.000980 4 6 0 1.547869 0.502948 0.000034 5 1 0 1.170168 1.521604 0.000442 6 1 0 2.627072 0.384076 -0.000282 7 6 0 0.734212 -0.563326 -0.000050 8 1 0 1.191370 -1.551655 -0.000342 9 6 0 -0.733502 -0.561061 0.000280 10 1 0 -1.198312 -1.548436 0.000889 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5289463 5.6202003 4.4567514 Standard basis: 6-31G(d,p) (6D, 7F) There are 90 symmetry adapted cartesian basis functions of A symmetry. There are 90 symmetry adapted basis functions of A symmetry. 90 basis functions, 154 primitive gaussians, 90 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.4908927529 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 90 RedAO= T EigKep= 2.72D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Exercise 1\Reactants\BDEOpt6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.000022 -0.000008 0.006199 Ang= 0.71 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=9344024. 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) = -155.995458246 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0103 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 0.001204351 -0.000189141 0.000005660 2 1 -0.000557657 0.000775323 -0.000004443 3 1 0.000045176 -0.000460632 -0.000000237 4 6 0.001713488 -0.000998624 -0.000000851 5 1 -0.000278462 -0.000073971 -0.000000430 6 1 0.000357089 0.000486330 -0.000000049 7 6 -0.003115707 -0.000383659 -0.000003477 8 1 -0.000086470 -0.000094101 0.000001686 9 6 0.002254000 0.000536106 0.000003039 10 1 -0.001535809 0.000402368 -0.000000897 ------------------------------------------------------------------- Cartesian Forces: Max 0.003115707 RMS 0.000908344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001880016 RMS 0.000648493 Search for a local minimum. Step number 3 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.40D-03 DEPred=-1.32D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.32D-01 DXNew= 8.4853D-01 3.9698D-01 Trust test= 1.06D+00 RLast= 1.32D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01178 0.01945 0.01949 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.12348 0.16000 0.16000 Eigenvalues --- 0.16000 0.16122 0.17019 0.20944 0.23065 Eigenvalues --- 0.36048 0.37126 0.37230 0.37230 0.37230 Eigenvalues --- 0.37336 0.40943 0.53150 0.54215 RFO step: Lambda=-4.58080443D-05 EMin= 1.17816084D-02 Quartic linear search produced a step of 0.06136. Iteration 1 RMS(Cart)= 0.00506679 RMS(Int)= 0.00002408 Iteration 2 RMS(Cart)= 0.00002401 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05117 -0.00021 0.00055 -0.00081 -0.00026 2.05091 R2 2.05357 -0.00033 -0.00008 -0.00056 -0.00064 2.05292 R3 2.53160 0.00021 -0.00103 0.00108 0.00005 2.53165 R4 2.05305 -0.00003 0.00021 0.00003 0.00024 2.05329 R5 2.05173 -0.00058 0.00034 -0.00166 -0.00132 2.05042 R6 2.53461 -0.00188 -0.00085 -0.00313 -0.00398 2.53063 R7 2.05780 0.00009 0.00047 0.00015 0.00062 2.05842 R8 2.77358 0.00175 0.00178 0.00348 0.00526 2.77884 R9 2.06228 -0.00149 0.00003 -0.00385 -0.00383 2.05845 A1 2.03541 -0.00042 -0.00139 -0.00201 -0.00340 2.03201 A2 2.10120 0.00150 0.00112 0.00881 0.00994 2.11114 A3 2.14657 -0.00108 0.00027 -0.00681 -0.00654 2.14003 A4 2.03557 -0.00032 -0.00150 -0.00126 -0.00276 2.03281 A5 2.13470 0.00027 0.00071 0.00147 0.00218 2.13689 A6 2.11291 0.00005 0.00079 -0.00021 0.00058 2.11349 A7 2.05652 -0.00002 0.00165 -0.00060 0.00105 2.05758 A8 2.22108 -0.00016 0.00286 -0.00269 0.00016 2.22124 A9 2.00559 0.00018 -0.00451 0.00329 -0.00122 2.00437 A10 2.22421 -0.00021 -0.00216 -0.00043 -0.00259 2.22162 A11 2.04974 0.00066 0.00386 0.00305 0.00691 2.05665 A12 2.00923 -0.00045 -0.00170 -0.00262 -0.00432 2.00491 D1 3.14148 0.00001 -0.00005 0.00026 0.00021 -3.14150 D2 0.00001 0.00000 -0.00003 0.00014 0.00010 0.00012 D3 0.00003 0.00000 -0.00004 0.00008 0.00004 0.00006 D4 -3.14143 0.00000 -0.00002 -0.00005 -0.00007 -3.14151 D5 -3.14146 0.00000 0.00000 0.00001 0.00001 -3.14144 D6 0.00007 0.00000 0.00000 0.00002 0.00002 0.00009 D7 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D8 -3.14154 0.00000 0.00001 0.00000 0.00001 -3.14154 D9 0.00089 0.00000 0.00003 0.00008 0.00010 0.00099 D10 -3.14083 0.00000 0.00001 0.00020 0.00021 -3.14062 D11 -3.14076 0.00000 0.00003 0.00008 0.00011 -3.14065 D12 0.00070 0.00000 0.00001 0.00020 0.00022 0.00092 Item Value Threshold Converged? Maximum Force 0.001880 0.000450 NO RMS Force 0.000648 0.000300 NO Maximum Displacement 0.018504 0.001800 NO RMS Displacement 0.005064 0.001200 NO Predicted change in Energy=-2.757515D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.624955 2.922296 0.000092 2 1 0 0.367842 3.360718 -0.000318 3 1 0 -1.460221 3.616925 0.000927 4 6 0 -3.299316 1.368349 -0.000274 5 1 0 -3.485356 2.438856 -0.000763 6 1 0 -4.173436 0.725532 0.000056 7 6 0 -2.062779 0.854243 -0.000121 8 1 0 -1.961883 -0.230341 0.000237 9 6 0 -0.791306 1.592973 -0.000449 10 1 0 0.101307 0.968647 -0.001202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085293 0.000000 3 H 1.086361 1.845930 0.000000 4 C 3.093050 4.173438 2.904886 0.000000 5 H 2.900967 3.961940 2.342866 1.086553 0.000000 6 H 4.173426 5.250467 3.965058 1.085034 1.846329 7 C 2.518765 3.491466 2.827629 1.339151 2.129489 8 H 3.424397 4.280575 3.879835 2.084355 3.073367 9 C 1.339691 2.113894 2.131626 2.518049 2.823726 10 H 2.084274 2.406875 3.074369 3.424032 3.876296 6 7 8 9 10 6 H 0.000000 7 C 2.114577 0.000000 8 H 2.409287 1.089267 0.000000 9 C 3.491598 1.470499 2.166731 0.000000 10 H 4.281651 2.167109 2.386279 1.089285 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.546607 0.503064 -0.000278 2 1 0 -2.625271 0.383295 0.000132 3 1 0 -1.173448 1.523324 -0.001113 4 6 0 1.546442 0.503246 0.000088 5 1 0 1.169418 1.522289 0.000577 6 1 0 2.625195 0.386666 -0.000242 7 6 0 0.735638 -0.562551 -0.000064 8 1 0 1.193352 -1.550985 -0.000423 9 6 0 -0.734860 -0.562693 0.000264 10 1 0 -1.192926 -1.550983 0.001016 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5188606 5.6213851 4.4570640 Standard basis: 6-31G(d,p) (6D, 7F) There are 90 symmetry adapted cartesian basis functions of A symmetry. There are 90 symmetry adapted basis functions of A symmetry. 90 basis functions, 154 primitive gaussians, 90 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.4983140207 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 90 RedAO= T EigKep= 2.70D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Exercise 1\Reactants\BDEOpt6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 0.000008 -0.000121 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=9344024. 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) = -155.995489162 A.U. after 9 cycles NFock= 9 Conv=0.31D-08 -V/T= 2.0103 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 0.000508302 -0.000320876 -0.000002081 2 1 -0.000215853 0.000071999 0.000001098 3 1 -0.000110877 -0.000105135 0.000002621 4 6 -0.000188149 0.000120221 -0.000001851 5 1 -0.000057007 -0.000086801 -0.000000481 6 1 -0.000015592 0.000075700 0.000000076 7 6 0.000029538 -0.000450572 0.000002710 8 1 -0.000103999 0.000127977 0.000001405 9 6 0.000271946 0.000433709 -0.000003867 10 1 -0.000118308 0.000133779 0.000000370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000508302 RMS 0.000185125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000397083 RMS 0.000142898 Search for a local minimum. Step number 4 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.09D-05 DEPred=-2.76D-05 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 1.74D-02 DXNew= 8.4853D-01 5.2178D-02 Trust test= 1.12D+00 RLast= 1.74D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01178 0.01949 0.01950 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.11483 0.15591 0.16000 Eigenvalues --- 0.16000 0.16051 0.16442 0.20938 0.23018 Eigenvalues --- 0.35662 0.36923 0.37205 0.37230 0.37230 Eigenvalues --- 0.37585 0.39257 0.53201 0.57891 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.33840486D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.13793 -0.13793 Iteration 1 RMS(Cart)= 0.00152219 RMS(Int)= 0.00000198 Iteration 2 RMS(Cart)= 0.00000195 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05091 -0.00017 -0.00004 -0.00045 -0.00048 2.05042 R2 2.05292 0.00002 -0.00009 0.00019 0.00011 2.05303 R3 2.53165 -0.00033 0.00001 -0.00071 -0.00070 2.53095 R4 2.05329 -0.00008 0.00003 -0.00020 -0.00016 2.05312 R5 2.05042 -0.00003 -0.00018 0.00009 -0.00010 2.05032 R6 2.53063 0.00028 -0.00055 0.00099 0.00044 2.53107 R7 2.05842 -0.00014 0.00009 -0.00043 -0.00034 2.05808 R8 2.77884 0.00040 0.00073 0.00061 0.00134 2.78018 R9 2.05845 -0.00017 -0.00053 -0.00004 -0.00057 2.05788 A1 2.03201 0.00000 -0.00047 0.00028 -0.00019 2.03182 A2 2.11114 0.00031 0.00137 0.00113 0.00250 2.11364 A3 2.14003 -0.00031 -0.00090 -0.00141 -0.00231 2.13773 A4 2.03281 -0.00010 -0.00038 -0.00046 -0.00084 2.03197 A5 2.13689 0.00005 0.00030 0.00017 0.00047 2.13736 A6 2.11349 0.00005 0.00008 0.00028 0.00036 2.11385 A7 2.05758 -0.00006 0.00015 -0.00040 -0.00025 2.05733 A8 2.22124 -0.00006 0.00002 -0.00032 -0.00030 2.22094 A9 2.00437 0.00013 -0.00017 0.00072 0.00055 2.00492 A10 2.22162 -0.00007 -0.00036 -0.00031 -0.00067 2.22096 A11 2.05665 -0.00001 0.00095 -0.00044 0.00052 2.05717 A12 2.00491 0.00008 -0.00060 0.00074 0.00015 2.00506 D1 -3.14150 0.00000 0.00003 -0.00010 -0.00007 -3.14157 D2 0.00012 0.00000 0.00001 0.00000 0.00001 0.00013 D3 0.00006 0.00000 0.00001 0.00004 0.00005 0.00011 D4 -3.14151 0.00000 -0.00001 0.00014 0.00013 -3.14137 D5 -3.14144 0.00000 0.00000 0.00003 0.00003 -3.14141 D6 0.00009 0.00000 0.00000 0.00000 0.00001 0.00010 D7 0.00011 0.00000 0.00000 0.00002 0.00002 0.00013 D8 -3.14154 0.00000 0.00000 -0.00001 -0.00001 -3.14154 D9 0.00099 0.00000 0.00001 0.00024 0.00026 0.00125 D10 -3.14062 0.00000 0.00003 0.00015 0.00017 -3.14045 D11 -3.14065 0.00000 0.00001 0.00022 0.00023 -3.14042 D12 0.00092 0.00000 0.00003 0.00012 0.00015 0.00107 Item Value Threshold Converged? Maximum Force 0.000397 0.000450 YES RMS Force 0.000143 0.000300 YES Maximum Displacement 0.005331 0.001800 NO RMS Displacement 0.001522 0.001200 NO Predicted change in Energy=-1.455449D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.624436 2.921680 0.000104 2 1 0 0.366865 3.362845 -0.000325 3 1 0 -1.461604 3.614103 0.001143 4 6 0 -3.298996 1.368875 -0.000316 5 1 0 -3.484899 2.439318 -0.000969 6 1 0 -4.173688 0.726922 0.000097 7 6 0 -2.062548 0.853951 -0.000086 8 1 0 -1.962580 -0.230539 0.000407 9 6 0 -0.790246 1.592662 -0.000519 10 1 0 0.102029 0.968381 -0.001350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085037 0.000000 3 H 1.086417 1.845652 0.000000 4 C 3.092649 4.173063 2.901218 0.000000 5 H 2.900849 3.960933 2.339626 1.086466 0.000000 6 H 4.173027 5.250211 3.961214 1.084983 1.845734 7 C 2.518664 3.492363 2.824815 1.339385 2.129900 8 H 3.424488 4.282374 3.877145 2.084259 3.073369 9 C 1.339321 2.114818 2.130011 2.518711 2.824532 10 H 2.084017 2.409066 3.073239 3.424524 3.876816 6 7 8 9 10 6 H 0.000000 7 C 2.114958 0.000000 8 H 2.409508 1.089088 0.000000 9 C 3.492446 1.471206 2.167587 0.000000 10 H 4.282529 2.167600 2.387472 1.088982 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.546291 0.503186 -0.000301 2 1 0 -2.625087 0.386985 0.000129 3 1 0 -1.169959 1.522340 -0.001339 4 6 0 1.546358 0.503182 0.000120 5 1 0 1.169666 1.522255 0.000772 6 1 0 2.625124 0.387189 -0.000293 7 6 0 0.735602 -0.562945 -0.000111 8 1 0 1.193665 -1.551019 -0.000603 9 6 0 -0.735604 -0.562913 0.000322 10 1 0 -1.193806 -1.550806 0.001153 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5109746 5.6219187 4.4570611 Standard basis: 6-31G(d,p) (6D, 7F) There are 90 symmetry adapted cartesian basis functions of A symmetry. There are 90 symmetry adapted basis functions of A symmetry. 90 basis functions, 154 primitive gaussians, 90 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.4962050086 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 90 RedAO= T EigKep= 2.70D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Exercise 1\Reactants\BDEOpt6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000000 0.000140 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=9344024. 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) = -155.995490654 A.U. after 8 cycles NFock= 8 Conv=0.29D-08 -V/T= 2.0103 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 0.000064222 0.000048508 0.000004464 2 1 -0.000019001 -0.000005712 -0.000001575 3 1 -0.000025669 -0.000003020 -0.000000200 4 6 0.000046223 0.000014116 -0.000002535 5 1 -0.000003320 -0.000014483 -0.000000963 6 1 -0.000005683 -0.000009600 0.000000865 7 6 0.000019535 -0.000017884 0.000000428 8 1 -0.000032698 0.000031118 0.000001727 9 6 -0.000077299 -0.000031761 0.000000661 10 1 0.000033691 -0.000011281 -0.000002872 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077299 RMS 0.000026613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041890 RMS 0.000018291 Search for a local minimum. Step number 5 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.49D-06 DEPred=-1.46D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 4.15D-03 DXNew= 8.4853D-01 1.2453D-02 Trust test= 1.03D+00 RLast= 4.15D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.01176 0.01949 0.01949 0.02681 0.02681 Eigenvalues --- 0.02681 0.02682 0.11407 0.14156 0.16000 Eigenvalues --- 0.16009 0.16077 0.16377 0.20996 0.23062 Eigenvalues --- 0.35920 0.36613 0.37213 0.37230 0.37236 Eigenvalues --- 0.37631 0.40780 0.53257 0.59991 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.12723133D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.02864 -0.02985 0.00121 Iteration 1 RMS(Cart)= 0.00021329 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05042 -0.00002 -0.00001 -0.00005 -0.00006 2.05036 R2 2.05303 0.00002 0.00000 0.00005 0.00005 2.05308 R3 2.53095 0.00004 -0.00002 0.00009 0.00007 2.53102 R4 2.05312 -0.00001 0.00000 -0.00004 -0.00004 2.05308 R5 2.05032 0.00001 0.00000 0.00003 0.00003 2.05035 R6 2.53107 -0.00004 0.00002 -0.00007 -0.00006 2.53101 R7 2.05808 -0.00003 -0.00001 -0.00009 -0.00010 2.05797 R8 2.78018 -0.00002 0.00003 -0.00009 -0.00005 2.78012 R9 2.05788 0.00003 -0.00001 0.00010 0.00009 2.05797 A1 2.03182 0.00001 0.00000 0.00008 0.00008 2.03190 A2 2.11364 0.00002 0.00006 0.00007 0.00013 2.11376 A3 2.13773 -0.00003 -0.00006 -0.00015 -0.00021 2.13752 A4 2.03197 0.00000 -0.00002 0.00001 -0.00001 2.03196 A5 2.13736 0.00001 0.00001 0.00006 0.00007 2.13743 A6 2.11385 -0.00001 0.00001 -0.00007 -0.00006 2.11379 A7 2.05733 -0.00002 -0.00001 -0.00017 -0.00018 2.05715 A8 2.22094 -0.00002 -0.00001 -0.00008 -0.00009 2.22085 A9 2.00492 0.00004 0.00002 0.00025 0.00026 2.00518 A10 2.22096 -0.00001 -0.00002 -0.00003 -0.00005 2.22091 A11 2.05717 0.00000 0.00001 -0.00007 -0.00006 2.05710 A12 2.00506 0.00002 0.00001 0.00010 0.00011 2.00517 D1 -3.14157 0.00000 0.00000 0.00007 0.00007 -3.14150 D2 0.00013 0.00000 0.00000 0.00004 0.00004 0.00016 D3 0.00011 0.00000 0.00000 0.00001 0.00001 0.00012 D4 -3.14137 0.00000 0.00000 -0.00003 -0.00002 -3.14139 D5 -3.14141 0.00000 0.00000 0.00004 0.00004 -3.14137 D6 0.00010 0.00000 0.00000 0.00003 0.00003 0.00013 D7 0.00013 0.00000 0.00000 0.00003 0.00003 0.00016 D8 -3.14154 0.00000 0.00000 0.00002 0.00002 -3.14152 D9 0.00125 0.00000 0.00001 0.00022 0.00022 0.00147 D10 -3.14045 0.00000 0.00000 0.00025 0.00025 -3.14019 D11 -3.14042 0.00000 0.00001 0.00021 0.00021 -3.14021 D12 0.00107 0.00000 0.00000 0.00024 0.00024 0.00131 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000475 0.001800 YES RMS Displacement 0.000213 0.001200 YES Predicted change in Energy=-2.326099D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.085 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0864 -DE/DX = 0.0 ! ! R3 R(1,9) 1.3393 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0865 -DE/DX = 0.0 ! ! R5 R(4,6) 1.085 -DE/DX = 0.0 ! ! R6 R(4,7) 1.3394 -DE/DX = 0.0 ! ! R7 R(7,8) 1.0891 -DE/DX = 0.0 ! ! R8 R(7,9) 1.4712 -DE/DX = 0.0 ! ! R9 R(9,10) 1.089 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.415 -DE/DX = 0.0 ! ! A2 A(2,1,9) 121.1024 -DE/DX = 0.0 ! ! A3 A(3,1,9) 122.4827 -DE/DX = 0.0 ! ! A4 A(5,4,6) 116.4235 -DE/DX = 0.0 ! ! A5 A(5,4,7) 122.4617 -DE/DX = 0.0 ! ! A6 A(6,4,7) 121.1148 -DE/DX = 0.0 ! ! A7 A(4,7,8) 117.8761 -DE/DX = 0.0 ! ! A8 A(4,7,9) 127.2506 -DE/DX = 0.0 ! ! A9 A(8,7,9) 114.8733 -DE/DX = 0.0 ! ! A10 A(1,9,7) 127.2515 -DE/DX = 0.0 ! ! A11 A(1,9,10) 117.867 -DE/DX = 0.0 ! ! A12 A(7,9,10) 114.8815 -DE/DX = 0.0 ! ! D1 D(2,1,9,7) -179.9989 -DE/DX = 0.0 ! ! D2 D(2,1,9,10) 0.0072 -DE/DX = 0.0 ! ! D3 D(3,1,9,7) 0.0065 -DE/DX = 0.0 ! ! D4 D(3,1,9,10) -179.9874 -DE/DX = 0.0 ! ! D5 D(5,4,7,8) -179.9896 -DE/DX = 0.0 ! ! D6 D(5,4,7,9) 0.0058 -DE/DX = 0.0 ! ! D7 D(6,4,7,8) 0.0073 -DE/DX = 0.0 ! ! D8 D(6,4,7,9) -179.9972 -DE/DX = 0.0 ! ! D9 D(4,7,9,1) 0.0715 -DE/DX = 0.0 ! ! D10 D(4,7,9,10) -179.9344 -DE/DX = 0.0 ! ! D11 D(8,7,9,1) -179.9329 -DE/DX = 0.0 ! ! D12 D(8,7,9,10) 0.0612 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.624436 2.921680 0.000104 2 1 0 0.366865 3.362845 -0.000325 3 1 0 -1.461604 3.614103 0.001143 4 6 0 -3.298996 1.368875 -0.000316 5 1 0 -3.484899 2.439318 -0.000969 6 1 0 -4.173688 0.726922 0.000097 7 6 0 -2.062548 0.853951 -0.000086 8 1 0 -1.962580 -0.230539 0.000407 9 6 0 -0.790246 1.592662 -0.000519 10 1 0 0.102029 0.968381 -0.001350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085037 0.000000 3 H 1.086417 1.845652 0.000000 4 C 3.092649 4.173063 2.901218 0.000000 5 H 2.900849 3.960933 2.339626 1.086466 0.000000 6 H 4.173027 5.250211 3.961214 1.084983 1.845734 7 C 2.518664 3.492363 2.824815 1.339385 2.129900 8 H 3.424488 4.282374 3.877145 2.084259 3.073369 9 C 1.339321 2.114818 2.130011 2.518711 2.824532 10 H 2.084017 2.409066 3.073239 3.424524 3.876816 6 7 8 9 10 6 H 0.000000 7 C 2.114958 0.000000 8 H 2.409508 1.089088 0.000000 9 C 3.492446 1.471206 2.167587 0.000000 10 H 4.282529 2.167600 2.387472 1.088982 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.546291 0.503186 -0.000301 2 1 0 -2.625087 0.386985 0.000129 3 1 0 -1.169959 1.522340 -0.001339 4 6 0 1.546358 0.503182 0.000120 5 1 0 1.169666 1.522255 0.000772 6 1 0 2.625124 0.387189 -0.000293 7 6 0 0.735602 -0.562945 -0.000111 8 1 0 1.193665 -1.551019 -0.000603 9 6 0 -0.735604 -0.562913 0.000322 10 1 0 -1.193806 -1.550806 0.001153 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5109746 5.6219187 4.4570611 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.19219 -10.19188 -10.18293 -10.18292 -0.79857 Alpha occ. eigenvalues -- -0.72493 -0.61779 -0.52576 -0.48695 -0.43612 Alpha occ. eigenvalues -- -0.41528 -0.35863 -0.34692 -0.31768 -0.22806 Alpha virt. eigenvalues -- -0.03116 0.09485 0.10099 0.11481 0.15354 Alpha virt. eigenvalues -- 0.19251 0.20145 0.21052 0.30434 0.33917 Alpha virt. eigenvalues -- 0.43187 0.46156 0.52717 0.52769 0.58399 Alpha virt. eigenvalues -- 0.59509 0.62573 0.64101 0.67745 0.68874 Alpha virt. eigenvalues -- 0.69266 0.81389 0.83935 0.85653 0.87270 Alpha virt. eigenvalues -- 0.91324 0.95119 0.96789 1.04142 1.07360 Alpha virt. eigenvalues -- 1.18021 1.22281 1.31244 1.35170 1.41950 Alpha virt. eigenvalues -- 1.46727 1.47854 1.50989 1.74903 1.83548 Alpha virt. eigenvalues -- 1.89718 1.91447 1.95419 1.95877 2.02222 Alpha virt. eigenvalues -- 2.07305 2.08117 2.11653 2.20988 2.28805 Alpha virt. eigenvalues -- 2.37991 2.38616 2.41327 2.44004 2.49418 Alpha virt. eigenvalues -- 2.51112 2.51401 2.60026 2.66439 2.69548 Alpha virt. eigenvalues -- 2.70608 2.80536 2.90166 2.93149 3.14343 Alpha virt. eigenvalues -- 3.23238 3.28542 3.37024 3.49365 3.55320 Alpha virt. eigenvalues -- 3.80245 4.11810 4.24260 4.36661 4.65129 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.19219 -10.19188 -10.18293 -10.18292 -0.79857 1 1 C 1S 0.03066 0.03371 -0.21708 0.96764 -0.09289 2 2S 0.00110 0.00134 -0.01079 0.04793 0.17854 3 2PX -0.00019 -0.00012 -0.00004 -0.00003 0.05310 4 2PY 0.00019 0.00017 -0.00003 0.00002 -0.05606 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00003 6 3S 0.00264 0.00427 0.00349 -0.01312 0.12473 7 3PX 0.00114 0.00183 0.00055 -0.00083 0.00609 8 3PY -0.00082 -0.00087 -0.00020 0.00104 -0.00697 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 10 4XX -0.00048 -0.00052 0.00195 -0.00894 -0.00103 11 4YY -0.00047 -0.00070 0.00197 -0.00886 0.00016 12 4ZZ -0.00043 -0.00038 0.00209 -0.00950 -0.00994 13 4XY -0.00001 0.00004 0.00002 -0.00011 -0.00638 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 16 2 H 1S 0.00000 -0.00001 0.00011 -0.00040 0.04268 17 2S 0.00032 0.00025 -0.00029 0.00199 0.00894 18 3PX 0.00007 0.00004 0.00007 -0.00021 0.00507 19 3PY -0.00001 0.00001 0.00002 -0.00010 -0.00015 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.00009 -0.00011 0.00006 -0.00041 0.04785 22 2S -0.00009 -0.00033 -0.00072 0.00200 0.01294 23 3PX -0.00003 -0.00003 -0.00006 0.00015 -0.00079 24 3PY -0.00004 -0.00007 -0.00003 0.00018 -0.00554 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 26 4 C 1S 0.03232 -0.03203 0.96763 0.21714 -0.09286 27 2S 0.00116 -0.00128 0.04795 0.01073 0.17848 28 2PX 0.00020 -0.00011 0.00001 0.00005 -0.05309 29 2PY 0.00020 -0.00016 0.00004 -0.00002 -0.05603 30 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 31 3S 0.00286 -0.00413 -0.01336 -0.00245 0.12468 32 3PX -0.00124 0.00177 0.00098 -0.00015 -0.00609 33 3PY -0.00086 0.00083 0.00102 0.00027 -0.00697 34 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4XX -0.00050 0.00049 -0.00891 -0.00206 -0.00103 36 4YY -0.00051 0.00067 -0.00885 -0.00200 0.00016 37 4ZZ -0.00045 0.00036 -0.00948 -0.00217 -0.00994 38 4XY 0.00001 0.00004 0.00011 0.00003 0.00638 39 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5 H 1S -0.00010 0.00011 -0.00040 -0.00012 0.04784 42 2S -0.00011 0.00033 0.00211 0.00021 0.01294 43 3PX 0.00003 -0.00003 -0.00016 -0.00001 0.00079 44 3PY -0.00004 0.00007 0.00018 0.00005 -0.00554 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 H 1S 0.00000 0.00001 -0.00041 -0.00007 0.04267 47 2S 0.00034 -0.00023 0.00192 0.00058 0.00893 48 3PX -0.00008 0.00004 0.00022 0.00003 -0.00507 49 3PY -0.00001 -0.00001 -0.00010 -0.00002 -0.00015 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 7 C 1S 0.71912 -0.68294 -0.04509 -0.00913 -0.13461 52 2S 0.03548 -0.03413 -0.00271 -0.00063 0.26138 53 2PX 0.00013 0.00028 -0.00028 -0.00004 -0.02591 54 2PY -0.00003 -0.00004 -0.00032 -0.00010 0.04470 55 2PZ 0.00000 0.00000 0.00000 0.00000 0.00002 56 3S -0.00764 0.01438 0.00543 0.00069 0.17133 57 3PX -0.00069 -0.00232 0.00130 0.00019 -0.00834 58 3PY -0.00068 0.00245 0.00201 0.00016 0.00110 59 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4XX -0.00702 0.00581 0.00007 0.00012 0.00527 61 4YY -0.00672 0.00602 0.00004 0.00001 -0.00309 62 4ZZ -0.00705 0.00643 0.00031 0.00003 -0.01437 63 4XY 0.00006 -0.00016 -0.00004 -0.00001 0.00376 64 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 8 H 1S -0.00034 0.00032 0.00001 0.00000 0.06730 67 2S 0.00131 -0.00066 0.00004 0.00013 0.01529 68 3PX 0.00007 -0.00009 -0.00004 -0.00003 -0.00306 69 3PY -0.00011 0.00019 0.00012 0.00003 0.00693 70 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 9 C 1S 0.68276 0.71929 0.01103 -0.04472 -0.13464 72 2S 0.03366 0.03592 0.00059 -0.00272 0.26144 73 2PX -0.00014 0.00028 -0.00008 0.00027 0.02588 74 2PY -0.00004 0.00004 0.00004 -0.00033 0.04471 75 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 76 3S -0.00688 -0.01476 -0.00170 0.00521 0.17135 77 3PX 0.00081 -0.00228 0.00038 -0.00126 0.00833 78 3PY -0.00055 -0.00248 -0.00072 0.00189 0.00109 79 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 4XX -0.00671 -0.00617 0.00007 0.00012 0.00527 81 4YY -0.00640 -0.00636 -0.00001 0.00004 -0.00309 82 4ZZ -0.00671 -0.00678 -0.00011 0.00029 -0.01437 83 4XY -0.00005 -0.00016 0.00000 0.00004 -0.00377 84 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 86 10 H 1S -0.00032 -0.00033 0.00000 0.00001 0.06733 87 2S 0.00128 0.00073 0.00010 0.00009 0.01529 88 3PX -0.00006 -0.00010 0.00001 0.00005 0.00307 89 3PY -0.00010 -0.00020 -0.00002 0.00012 0.00694 90 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 6 7 8 9 10 O O O O O Eigenvalues -- -0.72493 -0.61779 -0.52576 -0.48695 -0.43612 1 1 C 1S 0.12969 -0.10649 -0.06218 0.01138 0.00163 2 2S -0.25230 0.21295 0.12882 -0.02453 -0.00506 3 2PX -0.02917 -0.04080 -0.07939 0.20630 -0.10275 4 2PY 0.06087 0.05316 0.18842 0.08823 0.28245 5 2PZ -0.00004 -0.00003 -0.00015 -0.00012 -0.00023 6 3S -0.20614 0.18104 0.11535 -0.02869 0.02163 7 3PX -0.00425 -0.01556 -0.03558 0.07974 -0.02381 8 3PY 0.00577 0.02013 0.06534 0.03286 0.09120 9 3PZ 0.00000 -0.00001 -0.00005 -0.00004 -0.00007 10 4XX 0.00407 -0.00321 0.00168 -0.00037 0.00307 11 4YY 0.00012 -0.00424 -0.00588 0.00064 0.00312 12 4ZZ 0.01316 -0.00985 -0.00498 0.00060 -0.00013 13 4XY 0.00485 0.00475 0.00946 -0.00258 0.01150 14 4XZ 0.00000 -0.00001 -0.00001 0.00000 -0.00001 15 4YZ 0.00001 -0.00001 0.00000 0.00000 -0.00001 16 2 H 1S -0.08109 0.10142 0.09047 -0.12743 0.04454 17 2S -0.02483 0.04601 0.05038 -0.08486 0.03958 18 3PX -0.00835 0.00817 0.00483 -0.00524 -0.00012 19 3PY 0.00012 0.00147 0.00378 0.00106 0.00545 20 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 21 3 H 1S -0.07083 0.10452 0.13192 0.07437 0.14382 22 2S -0.01569 0.05064 0.07826 0.05627 0.12092 23 3PX 0.00235 -0.00298 -0.00463 0.00260 -0.00424 24 3PY 0.00730 -0.00753 -0.00628 -0.00361 -0.00213 25 3PZ -0.00001 0.00001 0.00001 0.00000 0.00000 26 4 C 1S -0.12971 -0.10648 0.06218 0.01136 0.00162 27 2S 0.25235 0.21294 -0.12884 -0.02449 -0.00503 28 2PX -0.02919 0.04080 -0.07949 -0.20627 0.10292 29 2PY -0.06087 0.05315 -0.18830 0.08838 0.28240 30 2PZ -0.00002 0.00001 -0.00007 0.00009 0.00012 31 3S 0.20618 0.18103 -0.11536 -0.02867 0.02164 32 3PX -0.00426 0.01556 -0.03562 -0.07971 0.02385 33 3PY -0.00577 0.02012 -0.06531 0.03290 0.09121 34 3PZ 0.00000 0.00000 -0.00003 0.00003 0.00004 35 4XX -0.00407 -0.00321 -0.00169 -0.00037 0.00308 36 4YY -0.00013 -0.00424 0.00588 0.00064 0.00311 37 4ZZ -0.01316 -0.00985 0.00498 0.00060 -0.00013 38 4XY 0.00485 -0.00475 0.00946 0.00257 -0.01151 39 4XZ 0.00000 0.00000 0.00001 0.00000 -0.00001 40 4YZ 0.00001 0.00001 0.00000 0.00000 0.00000 41 5 H 1S 0.07084 0.10450 -0.13182 0.07450 0.14374 42 2S 0.01570 0.05063 -0.07820 0.05637 0.12085 43 3PX 0.00236 0.00298 -0.00463 -0.00260 0.00425 44 3PY -0.00730 -0.00753 0.00627 -0.00362 -0.00213 45 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 46 6 H 1S 0.08111 0.10143 -0.09056 -0.12740 0.04470 47 2S 0.02484 0.04602 -0.05043 -0.08484 0.03971 48 3PX -0.00835 -0.00817 0.00483 0.00524 0.00011 49 3PY -0.00013 0.00147 -0.00377 0.00107 0.00545 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 7 C 1S -0.09066 0.07506 -0.08793 -0.00765 0.01281 52 2S 0.18050 -0.15397 0.18470 0.01791 -0.02479 53 2PX 0.11183 0.13962 0.10280 -0.18267 -0.20490 54 2PY 0.06400 0.13097 -0.07451 0.18572 -0.20940 55 2PZ 0.00001 -0.00001 -0.00009 0.00008 0.00002 56 3S 0.12315 -0.13027 0.15779 0.01262 -0.02034 57 3PX 0.01924 0.03427 0.02449 -0.05616 -0.06660 58 3PY -0.00978 0.04033 -0.05180 0.06120 -0.07470 59 3PZ 0.00000 0.00000 -0.00003 0.00002 0.00002 60 4XX -0.00793 -0.00423 -0.01081 0.00013 0.00253 61 4YY 0.00298 0.00716 -0.00069 -0.00308 0.00256 62 4ZZ -0.00849 0.00673 -0.00651 -0.00027 0.00095 63 4XY 0.00783 0.00471 -0.00628 -0.00274 -0.00267 64 4XZ 0.00000 0.00001 0.00000 0.00000 -0.00001 65 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 8 H 1S 0.05752 -0.08706 0.13793 -0.12625 0.05154 67 2S 0.01230 -0.03915 0.07483 -0.09566 0.04537 68 3PX -0.00100 0.00532 -0.00233 0.00072 -0.00557 69 3PY 0.00615 -0.00445 0.00842 -0.00479 -0.00195 70 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 9 C 1S 0.09063 0.07506 0.08791 -0.00771 0.01277 72 2S -0.18043 -0.15397 -0.18466 0.01804 -0.02471 73 2PX 0.11187 -0.13961 0.10298 0.18260 0.20486 74 2PY -0.06399 0.13099 0.07458 0.18569 -0.20942 75 2PZ 0.00003 -0.00004 -0.00011 -0.00014 0.00005 76 3S -0.12310 -0.13027 -0.15775 0.01274 -0.02021 77 3PX 0.01925 -0.03428 0.02453 0.05613 0.06663 78 3PY 0.00978 0.04033 0.05182 0.06115 -0.07473 79 3PZ 0.00000 -0.00001 -0.00005 -0.00004 0.00001 80 4XX 0.00794 -0.00423 0.01081 0.00012 0.00251 81 4YY -0.00298 0.00716 0.00069 -0.00308 0.00256 82 4ZZ 0.00848 0.00673 0.00651 -0.00027 0.00094 83 4XY 0.00783 -0.00471 -0.00628 0.00274 0.00267 84 4XZ 0.00000 0.00001 0.00000 0.00000 -0.00001 85 4YZ 0.00001 0.00000 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0.35172 18 3PX 0.00799 19 3PY 0.00205 20 3PZ 0.00288 21 3 H 1S 0.53400 22 2S 0.35653 23 3PX 0.00272 24 3PY 0.00733 25 3PZ 0.00274 26 4 C 1S 1.99176 27 2S 0.70878 28 2PX 0.74135 29 2PY 0.75057 30 2PZ 0.55652 31 3S 0.56720 32 3PX 0.25869 33 3PY 0.23352 34 3PZ 0.44376 35 4XX -0.00160 36 4YY -0.00123 37 4ZZ -0.02546 38 4XY 0.00811 39 4XZ 0.00176 40 4YZ 0.00304 41 5 H 1S 0.53399 42 2S 0.35656 43 3PX 0.00272 44 3PY 0.00732 45 3PZ 0.00274 46 6 H 1S 0.53377 47 2S 0.35168 48 3PX 0.00799 49 3PY 0.00205 50 3PZ 0.00288 51 7 C 1S 1.99185 52 2S 0.71437 53 2PX 0.73618 54 2PY 0.75860 55 2PZ 0.55884 56 3S 0.50134 57 3PX 0.18025 58 3PY 0.18887 59 3PZ 0.41953 60 4XX 0.00142 61 4YY -0.00105 62 4ZZ -0.02454 63 4XY 0.01160 64 4XZ 0.00533 65 4YZ 0.00291 66 8 H 1S 0.53934 67 2S 0.36395 68 3PX 0.00310 69 3PY 0.00693 70 3PZ 0.00268 71 9 C 1S 1.99185 72 2S 0.71437 73 2PX 0.73619 74 2PY 0.75865 75 2PZ 0.55885 76 3S 0.50130 77 3PX 0.18024 78 3PY 0.18884 79 3PZ 0.41953 80 4XX 0.00142 81 4YY -0.00106 82 4ZZ -0.02454 83 4XY 0.01161 84 4XZ 0.00534 85 4YZ 0.00291 86 10 H 1S 0.53937 87 2S 0.36390 88 3PX 0.00311 89 3PY 0.00693 90 3PZ 0.00268 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.943932 0.374020 0.377549 -0.019879 0.004731 0.000075 2 H 0.374020 0.594291 -0.045133 0.000075 -0.000105 0.000001 3 H 0.377549 -0.045133 0.601007 0.004724 0.002692 -0.000105 4 C -0.019879 0.000075 0.004724 4.943949 0.377533 0.374037 5 H 0.004731 -0.000105 0.002692 0.377533 0.601024 -0.045122 6 H 0.000075 0.000001 -0.000105 0.374037 -0.045122 0.594235 7 C -0.044359 0.004738 -0.012989 0.650402 -0.030643 -0.019876 8 H 0.006449 -0.000176 0.000029 -0.056156 0.006193 -0.009434 9 C 0.650416 -0.019871 -0.030643 -0.044350 -0.012996 0.004736 10 H -0.056159 -0.009444 0.006194 0.006447 0.000029 -0.000176 7 8 9 10 1 C -0.044359 0.006449 0.650416 -0.056159 2 H 0.004738 -0.000176 -0.019871 -0.009444 3 H -0.012989 0.000029 -0.030643 0.006194 4 C 0.650402 -0.056156 -0.044350 0.006447 5 H -0.030643 0.006193 -0.012996 0.000029 6 H -0.019876 -0.009434 0.004736 -0.000176 7 C 4.724431 0.374983 0.440555 -0.041734 8 H 0.374983 0.643544 -0.041735 -0.007689 9 C 0.440555 -0.041735 4.724388 0.375006 10 H -0.041734 -0.007689 0.375006 0.643519 Mulliken charges: 1 1 C -0.236774 2 H 0.101605 3 H 0.096675 4 C -0.236782 5 H 0.096666 6 H 0.101629 7 C -0.045510 8 H 0.083992 9 C -0.045507 10 H 0.084007 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.038495 4 C -0.038487 7 C 0.038482 9 C 0.038500 Electronic spatial extent (au): = 308.4139 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.0781 Z= 0.0000 Tot= 0.0781 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.7740 YY= -22.5134 ZZ= -27.8295 XY= 0.0002 XZ= -0.0014 YZ= -0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5983 YY= 1.8589 ZZ= -3.4572 XY= 0.0002 XZ= -0.0014 YZ= -0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0020 YYY= -0.2784 ZZZ= 0.0001 XYY= -0.0012 XXY= -0.1092 XXZ= -0.0002 XZZ= -0.0003 YZZ= -0.1923 YYZ= -0.0001 XYZ= 0.0037 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -264.6701 YYYY= -95.5653 ZZZZ= -28.7472 XXXY= 0.0042 XXXZ= -0.0146 YYYX= -0.0018 YYYZ= 0.0048 ZZZX= -0.0043 ZZZY= 0.0074 XXYY= -64.2193 XXZZ= -59.0344 YYZZ= -23.0699 XXYZ= 0.0009 YYXZ= -0.0012 ZZXY= 0.0002 N-N= 1.044962050086D+02 E-N=-5.694773671250D+02 KE= 1.544100232987D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.192189 15.876719 2 O -10.191878 15.884365 3 O -10.182933 15.880637 4 O -10.182923 15.880434 5 O -0.798573 1.528219 6 O -0.724934 1.590042 7 O -0.617794 1.367975 8 O -0.525764 1.292488 9 O -0.486949 0.951167 10 O -0.436121 1.273050 11 O -0.415284 1.137583 12 O -0.358635 1.230396 13 O -0.346920 1.198350 14 O -0.317680 0.984355 15 O -0.228065 1.129232 16 V -0.031160 1.212272 17 V 0.094852 1.451713 18 V 0.100992 0.898064 19 V 0.114805 0.958262 20 V 0.153539 0.981338 21 V 0.192510 1.244365 22 V 0.201453 1.266282 23 V 0.210518 1.003035 24 V 0.304342 1.268922 25 V 0.339166 1.447482 26 V 0.431866 1.427350 27 V 0.461555 1.491370 28 V 0.527169 1.985611 29 V 0.527695 1.622435 30 V 0.583993 2.123487 31 V 0.595085 2.062840 32 V 0.625734 1.519604 33 V 0.641015 2.221204 34 V 0.677445 2.312920 35 V 0.688744 2.329950 36 V 0.692661 2.237772 37 V 0.813885 2.483288 38 V 0.839345 2.609996 39 V 0.856531 2.621013 40 V 0.872697 2.493928 41 V 0.913238 2.570652 42 V 0.951194 2.493950 43 V 0.967892 2.669150 44 V 1.041423 2.017052 45 V 1.073602 2.268253 46 V 1.180208 2.240343 47 V 1.222807 2.318844 48 V 1.312444 2.432396 49 V 1.351699 2.419485 50 V 1.419504 2.496899 51 V 1.467272 2.504079 52 V 1.478536 2.508888 53 V 1.509888 2.514213 54 V 1.749031 3.016171 55 V 1.835476 3.039534 56 V 1.897178 3.114171 57 V 1.914473 3.082078 58 V 1.954185 3.130195 59 V 1.958772 2.973553 60 V 2.022224 3.170812 61 V 2.073052 3.164029 62 V 2.081170 3.098192 63 V 2.116533 3.149353 64 V 2.209876 3.327738 65 V 2.288050 3.256221 66 V 2.379910 3.398928 67 V 2.386161 3.275413 68 V 2.413266 3.674361 69 V 2.440038 3.358184 70 V 2.494175 3.822029 71 V 2.511123 4.144369 72 V 2.514007 3.525761 73 V 2.600261 3.568235 74 V 2.664386 3.813650 75 V 2.695481 3.712687 76 V 2.706084 3.894112 77 V 2.805357 3.895764 78 V 2.901662 4.529880 79 V 2.931488 4.222444 80 V 3.143426 4.799047 81 V 3.232382 4.785167 82 V 3.285421 4.907324 83 V 3.370245 5.260999 84 V 3.493650 5.356034 85 V 3.553203 5.267504 86 V 3.802450 5.493381 87 V 4.118096 10.028154 88 V 4.242597 10.033327 89 V 4.366609 9.722957 90 V 4.651293 9.785731 Total kinetic energy from orbitals= 1.544100232987D+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: Title Card Required Storage needed: 24744 in NPA, 32785 in NBO ( 805305788 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99915 -10.04437 2 C 1 S Val( 2S) 1.05726 -0.21170 3 C 1 S Ryd( 3S) 0.00069 1.16016 4 C 1 S Ryd( 4S) 0.00001 3.97120 5 C 1 px Val( 2p) 1.18434 -0.03950 6 C 1 px Ryd( 3p) 0.00297 0.81550 7 C 1 py Val( 2p) 1.15909 -0.03431 8 C 1 py Ryd( 3p) 0.00281 0.69094 9 C 1 pz Val( 2p) 0.99541 -0.10649 10 C 1 pz Ryd( 3p) 0.00129 0.58371 11 C 1 dxy Ryd( 3d) 0.00057 2.48886 12 C 1 dxz Ryd( 3d) 0.00021 1.90535 13 C 1 dyz Ryd( 3d) 0.00039 1.94185 14 C 1 dx2y2 Ryd( 3d) 0.00074 2.67070 15 C 1 dz2 Ryd( 3d) 0.00042 2.28544 16 H 2 S Val( 1S) 0.77622 0.08887 17 H 2 S Ryd( 2S) 0.00062 0.60966 18 H 2 px Ryd( 2p) 0.00042 3.01789 19 H 2 py Ryd( 2p) 0.00006 2.40085 20 H 2 pz Ryd( 2p) 0.00014 2.21264 21 H 3 S Val( 1S) 0.78721 0.08422 22 H 3 S Ryd( 2S) 0.00079 0.65009 23 H 3 px Ryd( 2p) 0.00010 2.45731 24 H 3 py Ryd( 2p) 0.00037 2.95862 25 H 3 pz Ryd( 2p) 0.00013 2.21207 26 C 4 S Cor( 1S) 1.99915 -10.04439 27 C 4 S Val( 2S) 1.05729 -0.21172 28 C 4 S Ryd( 3S) 0.00069 1.16006 29 C 4 S Ryd( 4S) 0.00001 3.97130 30 C 4 px Val( 2p) 1.18436 -0.03949 31 C 4 px Ryd( 3p) 0.00297 0.81565 32 C 4 py Val( 2p) 1.15905 -0.03434 33 C 4 py Ryd( 3p) 0.00281 0.69078 34 C 4 pz Val( 2p) 0.99541 -0.10650 35 C 4 pz Ryd( 3p) 0.00129 0.58371 36 C 4 dxy Ryd( 3d) 0.00057 2.48895 37 C 4 dxz Ryd( 3d) 0.00021 1.90538 38 C 4 dyz Ryd( 3d) 0.00039 1.94178 39 C 4 dx2y2 Ryd( 3d) 0.00074 2.67049 40 C 4 dz2 Ryd( 3d) 0.00042 2.28541 41 H 5 S Val( 1S) 0.78722 0.08418 42 H 5 S Ryd( 2S) 0.00079 0.65019 43 H 5 px Ryd( 2p) 0.00010 2.45736 44 H 5 py Ryd( 2p) 0.00037 2.95839 45 H 5 pz Ryd( 2p) 0.00013 2.21204 46 H 6 S Val( 1S) 0.77620 0.08892 47 H 6 S Ryd( 2S) 0.00062 0.60959 48 H 6 px Ryd( 2p) 0.00042 3.01802 49 H 6 py Ryd( 2p) 0.00006 2.40082 50 H 6 pz Ryd( 2p) 0.00014 2.21266 51 C 7 S Cor( 1S) 1.99912 -10.04837 52 C 7 S Val( 2S) 0.97852 -0.18122 53 C 7 S Ryd( 3S) 0.00121 1.06520 54 C 7 S Ryd( 4S) 0.00003 4.11539 55 C 7 px Val( 2p) 1.07741 -0.03217 56 C 7 px Ryd( 3p) 0.00422 0.77199 57 C 7 py Val( 2p) 1.18946 -0.05306 58 C 7 py Ryd( 3p) 0.00594 1.00555 59 C 7 pz Val( 2p) 1.00061 -0.09791 60 C 7 pz Ryd( 3p) 0.00082 0.62373 61 C 7 dxy Ryd( 3d) 0.00066 2.53944 62 C 7 dxz Ryd( 3d) 0.00051 1.92383 63 C 7 dyz Ryd( 3d) 0.00036 1.92122 64 C 7 dx2y2 Ryd( 3d) 0.00072 2.49936 65 C 7 dz2 Ryd( 3d) 0.00039 2.30667 66 H 8 S Val( 1S) 0.76693 0.09231 67 H 8 S Ryd( 2S) 0.00107 0.59637 68 H 8 px Ryd( 2p) 0.00015 2.61719 69 H 8 py Ryd( 2p) 0.00034 2.93670 70 H 8 pz Ryd( 2p) 0.00012 2.22915 71 C 9 S Cor( 1S) 1.99912 -10.04834 72 C 9 S Val( 2S) 0.97849 -0.18118 73 C 9 S Ryd( 3S) 0.00121 1.06523 74 C 9 S Ryd( 4S) 0.00003 4.11533 75 C 9 px Val( 2p) 1.07744 -0.03216 76 C 9 px Ryd( 3p) 0.00422 0.77207 77 C 9 py Val( 2p) 1.18947 -0.05304 78 C 9 py Ryd( 3p) 0.00594 1.00544 79 C 9 pz Val( 2p) 1.00062 -0.09790 80 C 9 pz Ryd( 3p) 0.00082 0.62373 81 C 9 dxy Ryd( 3d) 0.00066 2.53964 82 C 9 dxz Ryd( 3d) 0.00051 1.92386 83 C 9 dyz Ryd( 3d) 0.00036 1.92127 84 C 9 dx2y2 Ryd( 3d) 0.00072 2.49936 85 C 9 dz2 Ryd( 3d) 0.00039 2.30671 86 H 10 S Val( 1S) 0.76692 0.09239 87 H 10 S Ryd( 2S) 0.00107 0.59632 88 H 10 px Ryd( 2p) 0.00015 2.61738 89 H 10 py Ryd( 2p) 0.00034 2.93682 90 H 10 pz Ryd( 2p) 0.00012 2.22920 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.40535 1.99915 4.39609 0.01011 6.40535 H 2 0.22254 0.00000 0.77622 0.00124 0.77746 H 3 0.21140 0.00000 0.78721 0.00139 0.78860 C 4 -0.40536 1.99915 4.39611 0.01011 6.40536 H 5 0.21140 0.00000 0.78722 0.00139 0.78860 H 6 0.22256 0.00000 0.77620 0.00123 0.77744 C 7 -0.25998 1.99912 4.24601 0.01485 6.25998 H 8 0.23139 0.00000 0.76693 0.00168 0.76861 C 9 -0.25999 1.99912 4.24602 0.01486 6.25999 H 10 0.23139 0.00000 0.76692 0.00168 0.76861 ======================================================================= * Total * 0.00000 7.99654 21.94493 0.05854 30.00000 Natural Population -------------------------------------------------------- Core 7.99654 ( 99.9567% of 8) Valence 21.94493 ( 99.7497% of 22) Natural Minimal Basis 29.94146 ( 99.8049% of 30) Natural Rydberg Basis 0.05854 ( 0.1951% of 30) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.06)2p( 3.34)3p( 0.01) H 2 1S( 0.78) H 3 1S( 0.79) C 4 [core]2S( 1.06)2p( 3.34)3p( 0.01) H 5 1S( 0.79) H 6 1S( 0.78) C 7 [core]2S( 0.98)2p( 3.27)3p( 0.01) H 8 1S( 0.77) C 9 [core]2S( 0.98)2p( 3.27)3p( 0.01) H 10 1S( 0.77) 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 29.73680 0.26320 4 11 0 0 0 0 0.12 2(2) 1.90 29.73680 0.26320 4 11 0 0 0 0 0.12 3(1) 1.80 29.73680 0.26320 4 11 0 0 0 0 0.12 4(2) 1.80 29.73680 0.26320 4 11 0 0 0 0 0.12 5(1) 1.70 29.73680 0.26320 4 11 0 0 0 0 0.12 6(2) 1.70 29.73680 0.26320 4 11 0 0 0 0 0.12 7(1) 1.60 29.73680 0.26320 4 11 0 0 0 0 0.12 8(2) 1.60 29.73680 0.26320 4 11 0 0 0 0 0.12 9(1) 1.50 29.73680 0.26320 4 11 0 0 0 0 0.12 10(2) 1.50 29.73680 0.26320 4 11 0 0 0 0 0.12 11(1) 1.90 29.73680 0.26320 4 11 0 0 0 0 0.12 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 7.99655 ( 99.957% of 8) Valence Lewis 21.74025 ( 98.819% of 22) ================== ============================ Total Lewis 29.73680 ( 99.123% of 30) ----------------------------------------------------- Valence non-Lewis 0.22699 ( 0.757% of 30) Rydberg non-Lewis 0.03621 ( 0.121% of 30) ================== ============================ Total non-Lewis 0.26320 ( 0.877% of 30) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98590) BD ( 1) C 1 - H 2 ( 61.09%) 0.7816* C 1 s( 30.51%)p 2.28( 69.45%)d 0.00( 0.04%) 0.0003 -0.5523 -0.0067 0.0005 0.8291 0.0015 0.0828 -0.0158 -0.0003 0.0000 -0.0051 0.0000 0.0000 -0.0167 0.0114 ( 38.91%) 0.6238* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0010 -0.0224 -0.0023 0.0000 2. (1.98654) BD ( 1) C 1 - H 3 ( 60.67%) 0.7789* C 1 s( 30.27%)p 2.30( 69.68%)d 0.00( 0.04%) -0.0002 0.5501 0.0088 0.0003 0.2885 -0.0183 0.7830 0.0101 -0.0008 0.0000 0.0124 0.0000 0.0000 -0.0127 -0.0116 ( 39.33%) 0.6271* H 3 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0019 -0.0074 -0.0209 0.0000 3. (1.99013) BD ( 1) C 1 - C 9 ( 48.96%) 0.6997* C 1 s( 39.22%)p 1.55( 60.73%)d 0.00( 0.04%) 0.0001 0.6260 -0.0185 0.0003 0.4777 0.0145 -0.6148 -0.0306 0.0007 0.0000 -0.0173 0.0000 0.0000 -0.0033 -0.0109 ( 51.04%) 0.7144* C 9 s( 38.50%)p 1.60( 61.46%)d 0.00( 0.03%) -0.0001 0.6202 -0.0204 -0.0006 -0.4587 -0.0325 0.6348 0.0154 0.0000 0.0000 -0.0153 0.0000 0.0000 -0.0051 -0.0094 4. (1.93703) BD ( 2) C 1 - C 9 ( 49.88%) 0.7063* C 1 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 -0.0002 0.0000 0.0000 0.0002 0.0000 0.0010 0.0000 0.9993 -0.0294 0.0000 0.0147 -0.0200 0.0000 0.0000 ( 50.12%) 0.7079* C 9 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 -0.0002 0.0000 0.0000 0.0004 0.0000 0.0006 0.0000 0.9994 -0.0253 0.0000 -0.0116 0.0192 0.0000 0.0000 5. (1.98653) BD ( 1) C 4 - H 5 ( 60.67%) 0.7789* C 4 s( 30.27%)p 2.30( 69.69%)d 0.00( 0.04%) -0.0002 0.5501 0.0088 0.0003 -0.2887 0.0183 0.7830 0.0101 0.0005 0.0000 -0.0124 0.0000 0.0000 -0.0127 -0.0116 ( 39.33%) 0.6271* H 5 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0019 0.0074 -0.0209 0.0000 6. (1.98591) BD ( 1) C 4 - H 6 ( 61.09%) 0.7816* C 4 s( 30.52%)p 2.28( 69.44%)d 0.00( 0.04%) -0.0003 0.5524 0.0067 -0.0005 0.8290 0.0015 -0.0827 0.0157 -0.0003 0.0000 -0.0050 0.0000 0.0000 0.0167 -0.0114 ( 38.91%) 0.6238* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0010 -0.0224 0.0023 0.0000 7. (1.99014) BD ( 1) C 4 - C 7 ( 48.96%) 0.6997* C 4 s( 39.22%)p 1.55( 60.74%)d 0.00( 0.04%) 0.0001 0.6260 -0.0185 0.0003 -0.4777 -0.0145 -0.6149 -0.0306 -0.0005 0.0000 0.0173 0.0000 0.0000 -0.0033 -0.0109 ( 51.04%) 0.7144* C 7 s( 38.50%)p 1.60( 61.46%)d 0.00( 0.03%) -0.0001 0.6202 -0.0204 -0.0006 0.4587 0.0325 0.6347 0.0154 -0.0002 0.0000 0.0153 0.0000 0.0000 -0.0051 -0.0094 8. (1.93703) BD ( 2) C 4 - C 7 ( 49.88%) 0.7063* C 4 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0002 0.0000 0.0000 0.0002 0.0000 -0.0007 0.0000 0.9993 -0.0294 0.0000 -0.0147 -0.0200 0.0000 0.0000 ( 50.12%) 0.7079* C 7 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0002 0.0000 0.0000 0.0004 0.0000 -0.0002 0.0000 0.9994 -0.0253 0.0000 0.0116 0.0192 0.0000 0.0000 9. (1.97962) BD ( 1) C 7 - H 8 ( 61.67%) 0.7853* C 7 s( 27.91%)p 2.58( 72.04%)d 0.00( 0.05%) 0.0004 -0.5280 -0.0196 0.0002 -0.3541 0.0033 0.7713 -0.0143 0.0004 0.0000 0.0132 0.0000 0.0000 0.0118 0.0119 ( 38.33%) 0.6191* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0016 0.0109 -0.0198 0.0000 10. (1.98180) BD ( 1) C 7 - C 9 ( 50.00%) 0.7071* C 7 s( 33.61%)p 1.97( 66.35%)d 0.00( 0.04%) 0.0000 0.5797 -0.0014 0.0009 -0.8139 -0.0090 0.0228 -0.0206 0.0003 0.0000 -0.0008 0.0000 0.0000 0.0167 -0.0115 ( 50.00%) 0.7071* C 9 s( 33.61%)p 1.97( 66.35%)d 0.00( 0.04%) 0.0000 0.5797 -0.0014 0.0009 0.8140 0.0089 0.0227 -0.0206 -0.0003 0.0000 0.0008 0.0000 0.0000 0.0167 -0.0115 11. (1.97961) BD ( 1) C 9 - H 10 ( 61.67%) 0.7853* C 9 s( 27.92%)p 2.58( 72.04%)d 0.00( 0.05%) 0.0004 -0.5280 -0.0196 0.0002 0.3541 -0.0033 0.7712 -0.0143 -0.0007 0.0000 -0.0132 0.0000 0.0000 0.0118 0.0119 ( 38.33%) 0.6191* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0016 -0.0109 -0.0198 0.0000 12. (1.99916) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99916) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.99912) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0002 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99912) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0002 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (0.00328) RY*( 1) C 1 s( 0.47%)p99.99( 92.47%)d15.06( 7.06%) 0.0000 -0.0035 0.0666 0.0154 -0.0133 -0.8230 -0.0115 -0.4970 0.0000 0.0005 0.0763 0.0000 -0.0002 -0.2545 0.0031 17. (0.00117) RY*( 2) C 1 s( 17.63%)p 4.67( 82.27%)d 0.01( 0.10%) 0.0000 0.0038 0.4198 -0.0088 0.0259 -0.4421 -0.0380 0.7906 0.0000 -0.0009 0.0012 -0.0001 0.0000 -0.0047 -0.0306 18. (0.00029) RY*( 3) C 1 s( 0.00%)p 1.00( 90.41%)d 0.11( 9.59%) 0.0000 0.0000 0.0007 0.0001 0.0000 0.0003 0.0000 0.0009 0.0217 0.9506 0.0002 0.2926 -0.1013 -0.0004 0.0001 19. (0.00005) RY*( 4) C 1 s( 28.79%)p 0.14( 4.00%)d 2.33( 67.22%) 20. (0.00000) RY*( 5) C 1 s( 78.15%)p 0.23( 18.21%)d 0.05( 3.64%) 21. (0.00001) RY*( 6) C 1 s( 10.13%)p 0.02( 0.20%)d 8.86( 89.68%) 22. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( 8.67%)d10.53( 91.33%) 23. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 0.98%)d99.99( 99.02%) 24. (0.00000) RY*( 9) C 1 s( 63.88%)p 0.04( 2.74%)d 0.52( 33.38%) 25. (0.00001) RY*(10) C 1 s( 0.94%)p 0.27( 0.25%)d99.99( 98.80%) 26. (0.00063) RY*( 1) H 2 s( 98.22%)p 0.02( 1.78%) -0.0018 0.9911 0.0509 -0.1233 -0.0001 27. (0.00014) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0002 0.0004 0.0008 1.0000 28. (0.00005) RY*( 3) H 2 s( 1.74%)p56.34( 98.26%) 29. (0.00002) RY*( 4) H 2 s( 0.09%)p99.99( 99.91%) 30. (0.00080) RY*( 1) H 3 s( 99.58%)p 0.00( 0.42%) -0.0023 0.9979 0.0533 -0.0368 -0.0004 31. (0.00013) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0004 0.0008 0.0008 1.0000 32. (0.00006) RY*( 3) H 3 s( 0.41%)p99.99( 99.59%) 33. (0.00002) RY*( 4) H 3 s( 0.06%)p99.99( 99.94%) 34. (0.00328) RY*( 1) C 4 s( 0.47%)p99.99( 92.47%)d15.05( 7.06%) 0.0000 -0.0035 0.0667 0.0154 0.0133 0.8230 -0.0115 -0.4970 0.0000 -0.0003 -0.0763 0.0000 0.0001 -0.2545 0.0031 35. (0.00117) RY*( 2) C 4 s( 17.63%)p 4.67( 82.27%)d 0.01( 0.10%) 0.0000 0.0038 0.4198 -0.0088 -0.0259 0.4421 -0.0380 0.7907 0.0000 0.0006 -0.0011 -0.0001 0.0000 -0.0047 -0.0306 36. (0.00029) RY*( 3) C 4 s( 0.00%)p 1.00( 90.41%)d 0.11( 9.59%) 0.0000 0.0000 0.0007 0.0000 0.0000 -0.0003 0.0000 0.0005 -0.0217 -0.9506 -0.0001 0.2927 0.1013 -0.0004 0.0000 37. (0.00005) RY*( 4) C 4 s( 28.77%)p 0.14( 3.99%)d 2.34( 67.23%) 38. (0.00000) RY*( 5) C 4 s( 78.17%)p 0.23( 18.21%)d 0.05( 3.62%) 39. (0.00001) RY*( 6) C 4 s( 10.14%)p 0.02( 0.20%)d 8.85( 89.67%) 40. (0.00000) RY*( 7) C 4 s( 0.00%)p 1.00( 8.68%)d10.53( 91.32%) 41. (0.00000) RY*( 8) C 4 s( 0.00%)p 1.00( 0.98%)d99.99( 99.02%) 42. (0.00000) RY*( 9) C 4 s( 63.87%)p 0.04( 2.74%)d 0.52( 33.39%) 43. (0.00001) RY*(10) C 4 s( 0.94%)p 0.27( 0.25%)d99.99( 98.80%) 44. (0.00080) RY*( 1) H 5 s( 99.58%)p 0.00( 0.42%) -0.0023 0.9979 -0.0535 -0.0370 0.0004 45. (0.00013) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0004 -0.0009 0.0004 -1.0000 46. (0.00006) RY*( 3) H 5 s( 0.41%)p99.99( 99.59%) 47. (0.00002) RY*( 4) H 5 s( 0.06%)p99.99( 99.94%) 48. (0.00063) RY*( 1) H 6 s( 98.22%)p 0.02( 1.78%) -0.0018 0.9911 -0.0508 -0.1233 0.0001 49. (0.00014) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0002 -0.0004 0.0004 -1.0000 50. (0.00005) RY*( 3) H 6 s( 1.74%)p56.37( 98.26%) 51. (0.00002) RY*( 4) H 6 s( 0.09%)p99.99( 99.91%) 52. (0.00580) RY*( 1) C 7 s( 0.00%)p 1.00( 95.44%)d 0.05( 4.56%) 0.0000 -0.0004 0.0016 0.0029 -0.0217 -0.3286 0.0134 0.9197 0.0000 -0.0001 -0.1713 0.0001 0.0002 -0.1262 -0.0167 53. (0.00313) RY*( 2) C 7 s( 4.53%)p20.51( 92.84%)d 0.58( 2.63%) 0.0000 0.0144 0.2122 -0.0042 0.0260 -0.8987 0.0273 -0.3455 0.0000 0.0006 -0.0114 -0.0001 0.0001 -0.1618 -0.0013 54. (0.00084) RY*( 3) C 7 s( 0.00%)p 1.00( 42.09%)d 1.38( 57.91%) 0.0000 0.0000 0.0003 0.0000 0.0000 -0.0005 0.0000 -0.0002 -0.0285 -0.6481 0.0002 0.7388 0.1824 0.0008 -0.0002 55. (0.00022) RY*( 4) C 7 s( 82.28%)p 0.03( 2.64%)d 0.18( 15.08%) 0.0000 -0.0001 0.9057 -0.0492 0.0030 0.1558 0.0260 0.0383 0.0000 -0.0006 -0.2749 -0.0010 0.0000 0.2669 -0.0629 56. (0.00012) RY*( 5) C 7 s( 11.66%)p 0.38( 4.42%)d 7.20( 83.93%) 0.0000 -0.0002 0.3365 0.0576 -0.0226 0.2055 0.0016 0.0374 0.0000 0.0010 0.4016 0.0016 0.0004 -0.8144 0.1214 57. (0.00005) RY*( 6) C 7 s( 47.97%)p 0.01( 0.51%)d 1.07( 51.52%) 58. (0.00000) RY*( 7) C 7 s( 0.00%)p 1.00( 56.49%)d 0.77( 43.51%) 59. (0.00000) RY*( 8) C 7 s( 0.00%)p 1.00( 1.47%)d66.84( 98.53%) 60. (0.00001) RY*( 9) C 7 s( 10.66%)p 0.40( 4.26%)d 7.98( 85.08%) 61. (0.00000) RY*(10) C 7 s( 42.88%)p 0.00( 0.03%)d 1.33( 57.09%) 62. (0.00108) RY*( 1) H 8 s( 99.47%)p 0.01( 0.53%) -0.0022 0.9974 0.0458 0.0564 0.0001 63. (0.00012) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0001 0.0004 -0.0003 1.0000 64. (0.00008) RY*( 3) H 8 s( 0.48%)p99.99( 99.52%) 65. (0.00001) RY*( 4) H 8 s( 0.10%)p99.99( 99.90%) 66. (0.00581) RY*( 1) C 9 s( 0.00%)p 1.00( 95.44%)d 0.05( 4.55%) 0.0000 -0.0004 0.0017 0.0029 0.0217 0.3286 0.0134 0.9197 0.0000 -0.0002 0.1713 0.0001 -0.0002 -0.1262 -0.0167 67. (0.00313) RY*( 2) C 9 s( 4.53%)p20.47( 92.84%)d 0.58( 2.63%) 0.0000 0.0144 0.2124 -0.0042 -0.0260 0.8986 0.0273 -0.3456 0.0000 -0.0005 0.0114 -0.0001 -0.0001 -0.1617 -0.0013 68. (0.00084) RY*( 3) C 9 s( 0.00%)p 1.00( 42.08%)d 1.38( 57.92%) 0.0000 0.0000 0.0003 0.0000 0.0000 0.0005 0.0000 0.0000 0.0285 0.6480 0.0000 0.7389 -0.1824 0.0008 0.0000 69. (0.00022) RY*( 4) C 9 s( 82.24%)p 0.03( 2.65%)d 0.18( 15.11%) 0.0000 -0.0001 0.9055 -0.0491 -0.0030 -0.1559 0.0260 0.0382 0.0000 0.0006 0.2750 -0.0011 0.0001 0.2675 -0.0628 70. (0.00012) RY*( 5) C 9 s( 11.69%)p 0.38( 4.42%)d 7.18( 83.89%) 0.0000 -0.0002 0.3370 0.0577 0.0226 -0.2057 0.0016 0.0373 0.0000 -0.0011 -0.4012 0.0017 -0.0006 -0.8143 0.1216 71. (0.00005) RY*( 6) C 9 s( 47.98%)p 0.01( 0.51%)d 1.07( 51.51%) 72. (0.00000) RY*( 7) C 9 s( 0.00%)p 1.00( 56.50%)d 0.77( 43.50%) 73. (0.00000) RY*( 8) C 9 s( 0.00%)p 1.00( 1.47%)d66.83( 98.53%) 74. (0.00001) RY*( 9) C 9 s( 10.68%)p 0.40( 4.25%)d 7.96( 85.06%) 75. (0.00000) RY*(10) C 9 s( 42.85%)p 0.00( 0.03%)d 1.33( 57.12%) 76. (0.00108) RY*( 1) H 10 s( 99.47%)p 0.01( 0.53%) -0.0022 0.9973 -0.0459 0.0565 -0.0001 77. (0.00012) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 0.0000 0.0001 0.0005 0.0006 1.0000 78. (0.00008) RY*( 3) H 10 s( 0.48%)p99.99( 99.52%) 79. (0.00001) RY*( 4) H 10 s( 0.10%)p99.99( 99.90%) 80. (0.00627) BD*( 1) C 1 - H 2 ( 38.91%) 0.6238* C 1 s( 30.51%)p 2.28( 69.45%)d 0.00( 0.04%) -0.0003 0.5523 0.0067 -0.0005 -0.8291 -0.0015 -0.0828 0.0158 0.0003 0.0000 0.0051 0.0000 0.0000 0.0167 -0.0114 ( 61.09%) -0.7816* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0010 0.0224 0.0023 0.0000 81. (0.01048) BD*( 1) C 1 - H 3 ( 39.33%) 0.6271* C 1 s( 30.27%)p 2.30( 69.68%)d 0.00( 0.04%) 0.0002 -0.5501 -0.0088 -0.0003 -0.2885 0.0183 -0.7830 -0.0101 0.0008 0.0000 -0.0124 0.0000 0.0000 0.0127 0.0116 ( 60.67%) -0.7789* H 3 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0019 0.0074 0.0209 0.0000 82. (0.00992) BD*( 1) C 1 - C 9 ( 51.04%) 0.7144* C 1 s( 39.22%)p 1.55( 60.73%)d 0.00( 0.04%) 0.0001 0.6260 -0.0185 0.0003 0.4777 0.0145 -0.6148 -0.0306 0.0007 0.0000 -0.0173 0.0000 0.0000 -0.0033 -0.0109 ( 48.96%) -0.6997* C 9 s( 38.50%)p 1.60( 61.46%)d 0.00( 0.03%) -0.0001 0.6202 -0.0204 -0.0006 -0.4587 -0.0325 0.6348 0.0154 0.0000 0.0000 -0.0153 0.0000 0.0000 -0.0051 -0.0094 83. (0.06146) BD*( 2) C 1 - C 9 ( 50.12%) 0.7079* C 1 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 -0.0002 0.0000 0.0000 0.0002 0.0000 0.0010 0.0000 0.9993 -0.0294 0.0000 0.0147 -0.0200 0.0000 0.0000 ( 49.88%) -0.7063* C 9 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 -0.0002 0.0000 0.0000 0.0004 0.0000 0.0006 0.0000 0.9994 -0.0253 0.0000 -0.0116 0.0192 0.0000 0.0000 84. (0.01048) BD*( 1) C 4 - H 5 ( 39.33%) 0.6271* C 4 s( 30.27%)p 2.30( 69.69%)d 0.00( 0.04%) 0.0002 -0.5501 -0.0088 -0.0003 0.2887 -0.0183 -0.7830 -0.0101 -0.0005 0.0000 0.0124 0.0000 0.0000 0.0127 0.0116 ( 60.67%) -0.7789* H 5 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0019 -0.0074 0.0209 0.0000 85. (0.00627) BD*( 1) C 4 - H 6 ( 38.91%) 0.6238* C 4 s( 30.52%)p 2.28( 69.44%)d 0.00( 0.04%) 0.0003 -0.5524 -0.0067 0.0005 -0.8290 -0.0015 0.0827 -0.0157 0.0003 0.0000 0.0050 0.0000 0.0000 -0.0167 0.0114 ( 61.09%) -0.7816* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0010 0.0224 -0.0023 0.0000 86. (0.00992) BD*( 1) C 4 - C 7 ( 51.04%) 0.7144* C 4 s( 39.22%)p 1.55( 60.74%)d 0.00( 0.04%) 0.0001 0.6260 -0.0185 0.0003 -0.4777 -0.0145 -0.6149 -0.0306 -0.0005 0.0000 0.0173 0.0000 0.0000 -0.0033 -0.0109 ( 48.96%) -0.6997* C 7 s( 38.50%)p 1.60( 61.46%)d 0.00( 0.03%) -0.0001 0.6202 -0.0204 -0.0006 0.4587 0.0325 0.6347 0.0154 -0.0002 0.0000 0.0153 0.0000 0.0000 -0.0051 -0.0094 87. (0.06146) BD*( 2) C 4 - C 7 ( 50.12%) 0.7079* C 4 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0002 0.0000 0.0000 0.0002 0.0000 -0.0007 0.0000 0.9993 -0.0294 0.0000 -0.0147 -0.0200 0.0000 0.0000 ( 49.88%) -0.7063* C 7 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0002 0.0000 0.0000 0.0004 0.0000 -0.0002 0.0000 0.9994 -0.0253 0.0000 0.0116 0.0192 0.0000 0.0000 88. (0.01374) BD*( 1) C 7 - H 8 ( 38.33%) 0.6191* C 7 s( 27.91%)p 2.58( 72.04%)d 0.00( 0.05%) -0.0004 0.5280 0.0196 -0.0002 0.3541 -0.0033 -0.7713 0.0143 -0.0004 0.0000 -0.0132 0.0000 0.0000 -0.0118 -0.0119 ( 61.67%) -0.7853* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0016 -0.0109 0.0198 0.0000 89. (0.02326) BD*( 1) C 7 - C 9 ( 50.00%) 0.7071* C 7 s( 33.61%)p 1.97( 66.35%)d 0.00( 0.04%) 0.0000 0.5797 -0.0014 0.0009 -0.8139 -0.0090 0.0228 -0.0206 0.0003 0.0000 -0.0008 0.0000 0.0000 0.0167 -0.0115 ( 50.00%) -0.7071* C 9 s( 33.61%)p 1.97( 66.35%)d 0.00( 0.04%) 0.0000 0.5797 -0.0014 0.0009 0.8140 0.0089 0.0227 -0.0206 -0.0003 0.0000 0.0008 0.0000 0.0000 0.0167 -0.0115 90. (0.01374) BD*( 1) C 9 - H 10 ( 38.33%) 0.6191* C 9 s( 27.92%)p 2.58( 72.04%)d 0.00( 0.05%) -0.0004 0.5280 0.0196 -0.0002 -0.3541 0.0033 -0.7712 0.0143 0.0007 0.0000 0.0132 0.0000 0.0000 -0.0118 -0.0119 ( 61.67%) -0.7853* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0016 0.0109 0.0198 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 - H 2 90.0 186.1 90.0 184.6 1.5 -- -- -- 2. BD ( 1) C 1 - H 3 90.1 69.7 90.1 71.2 1.5 -- -- -- 4. BD ( 2) C 1 - C 9 90.0 307.3 179.9 262.5 90.0 180.0 0.0 90.0 5. BD ( 1) C 4 - H 5 90.0 110.3 90.0 108.8 1.5 -- -- -- 6. BD ( 1) C 4 - H 6 90.0 353.9 90.0 355.4 1.5 -- -- -- 8. BD ( 2) C 4 - C 7 90.0 232.7 0.0 0.0 90.0 0.0 0.0 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 1. BD ( 1) C 1 - H 2 / 66. RY*( 1) C 9 1.98 1.68 0.052 1. BD ( 1) C 1 - H 2 / 82. BD*( 1) C 1 - C 9 1.25 1.18 0.034 1. BD ( 1) C 1 - H 2 / 89. BD*( 1) C 7 - C 9 6.06 1.01 0.070 2. BD ( 1) C 1 - H 3 / 67. RY*( 2) C 9 2.30 1.28 0.049 2. BD ( 1) C 1 - H 3 / 82. BD*( 1) C 1 - C 9 1.09 1.18 0.032 2. BD ( 1) C 1 - H 3 / 90. BD*( 1) C 9 - H 10 4.43 1.00 0.059 3. BD ( 1) C 1 - C 9 / 52. RY*( 1) C 7 1.33 1.89 0.045 3. BD ( 1) C 1 - C 9 / 53. RY*( 2) C 7 0.86 1.50 0.032 3. BD ( 1) C 1 - C 9 / 80. BD*( 1) C 1 - H 2 0.97 1.22 0.031 3. BD ( 1) C 1 - C 9 / 81. BD*( 1) C 1 - H 3 0.91 1.21 0.030 3. BD ( 1) C 1 - C 9 / 88. BD*( 1) C 7 - H 8 0.96 1.21 0.030 3. BD ( 1) C 1 - C 9 / 89. BD*( 1) C 7 - C 9 2.49 1.22 0.049 3. BD ( 1) C 1 - C 9 / 90. BD*( 1) C 9 - H 10 1.51 1.21 0.038 4. BD ( 2) C 1 - C 9 / 54. RY*( 3) C 7 0.93 1.64 0.035 4. BD ( 2) C 1 - C 9 / 87. BD*( 2) C 4 - C 7 12.79 0.31 0.057 5. BD ( 1) C 4 - H 5 / 53. RY*( 2) C 7 2.30 1.28 0.049 5. BD ( 1) C 4 - H 5 / 86. BD*( 1) C 4 - C 7 1.09 1.18 0.032 5. BD ( 1) C 4 - H 5 / 88. BD*( 1) C 7 - H 8 4.43 1.00 0.059 6. BD ( 1) C 4 - H 6 / 52. RY*( 1) C 7 1.98 1.68 0.052 6. BD ( 1) C 4 - H 6 / 86. BD*( 1) C 4 - C 7 1.25 1.18 0.034 6. BD ( 1) C 4 - H 6 / 89. BD*( 1) C 7 - C 9 6.06 1.01 0.070 7. BD ( 1) C 4 - C 7 / 66. RY*( 1) C 9 1.33 1.89 0.045 7. BD ( 1) C 4 - C 7 / 67. RY*( 2) C 9 0.86 1.50 0.032 7. BD ( 1) C 4 - C 7 / 84. BD*( 1) C 4 - H 5 0.90 1.21 0.030 7. BD ( 1) C 4 - C 7 / 85. BD*( 1) C 4 - H 6 0.97 1.22 0.031 7. BD ( 1) C 4 - C 7 / 88. BD*( 1) C 7 - H 8 1.51 1.21 0.038 7. BD ( 1) C 4 - C 7 / 89. BD*( 1) C 7 - C 9 2.49 1.22 0.049 7. BD ( 1) C 4 - C 7 / 90. BD*( 1) C 9 - H 10 0.96 1.21 0.030 8. BD ( 2) C 4 - C 7 / 68. RY*( 3) C 9 0.93 1.64 0.035 8. BD ( 2) C 4 - C 7 / 83. BD*( 2) C 1 - C 9 12.79 0.31 0.057 9. BD ( 1) C 7 - H 8 / 34. RY*( 1) C 4 0.99 1.62 0.036 9. BD ( 1) C 7 - H 8 / 66. RY*( 1) C 9 1.07 1.67 0.038 9. BD ( 1) C 7 - H 8 / 82. BD*( 1) C 1 - C 9 3.55 1.17 0.058 9. BD ( 1) C 7 - H 8 / 84. BD*( 1) C 4 - H 5 4.53 0.99 0.060 9. BD ( 1) C 7 - H 8 / 86. BD*( 1) C 4 - C 7 1.19 1.17 0.033 10. BD ( 1) C 7 - C 9 / 16. RY*( 1) C 1 1.23 1.76 0.042 10. BD ( 1) C 7 - C 9 / 17. RY*( 2) C 1 0.56 1.31 0.024 10. BD ( 1) C 7 - C 9 / 34. RY*( 1) C 4 1.23 1.76 0.042 10. BD ( 1) C 7 - C 9 / 35. RY*( 2) C 4 0.56 1.31 0.024 10. BD ( 1) C 7 - C 9 / 80. BD*( 1) C 1 - H 2 2.07 1.13 0.043 10. BD ( 1) C 7 - C 9 / 82. BD*( 1) C 1 - C 9 2.51 1.31 0.051 10. BD ( 1) C 7 - C 9 / 85. BD*( 1) C 4 - H 6 2.07 1.13 0.043 10. BD ( 1) C 7 - C 9 / 86. BD*( 1) C 4 - C 7 2.51 1.31 0.051 11. BD ( 1) C 9 - H 10 / 16. RY*( 1) C 1 0.99 1.62 0.036 11. BD ( 1) C 9 - H 10 / 52. RY*( 1) C 7 1.07 1.67 0.038 11. BD ( 1) C 9 - H 10 / 81. BD*( 1) C 1 - H 3 4.53 0.99 0.060 11. BD ( 1) C 9 - H 10 / 82. BD*( 1) C 1 - C 9 1.19 1.17 0.033 11. BD ( 1) C 9 - H 10 / 86. BD*( 1) C 4 - C 7 3.55 1.17 0.058 12. CR ( 1) C 1 / 66. RY*( 1) C 9 0.64 11.21 0.076 12. CR ( 1) C 1 / 67. RY*( 2) C 9 2.65 10.81 0.151 12. CR ( 1) C 1 / 82. BD*( 1) C 1 - C 9 0.87 10.71 0.086 12. CR ( 1) C 1 / 89. BD*( 1) C 7 - C 9 1.26 10.54 0.104 12. CR ( 1) C 1 / 90. BD*( 1) C 9 - H 10 0.73 10.52 0.078 13. CR ( 1) C 4 / 52. RY*( 1) C 7 0.64 11.21 0.076 13. CR ( 1) C 4 / 53. RY*( 2) C 7 2.65 10.81 0.151 13. CR ( 1) C 4 / 86. BD*( 1) C 4 - C 7 0.87 10.71 0.086 13. CR ( 1) C 4 / 88. BD*( 1) C 7 - H 8 0.73 10.52 0.079 13. CR ( 1) C 4 / 89. BD*( 1) C 7 - C 9 1.26 10.54 0.104 14. CR ( 1) C 7 / 35. RY*( 2) C 4 2.57 10.71 0.148 14. CR ( 1) C 7 / 67. RY*( 2) C 9 1.06 10.82 0.096 14. CR ( 1) C 7 / 82. BD*( 1) C 1 - C 9 0.79 10.72 0.082 14. CR ( 1) C 7 / 84. BD*( 1) C 4 - H 5 0.76 10.53 0.080 14. CR ( 1) C 7 / 85. BD*( 1) C 4 - H 6 0.64 10.54 0.073 14. CR ( 1) C 7 / 86. BD*( 1) C 4 - C 7 0.79 10.72 0.082 15. CR ( 1) C 9 / 17. RY*( 2) C 1 2.57 10.71 0.148 15. CR ( 1) C 9 / 53. RY*( 2) C 7 1.06 10.82 0.096 15. CR ( 1) C 9 / 80. BD*( 1) C 1 - H 2 0.64 10.54 0.073 15. CR ( 1) C 9 / 81. BD*( 1) C 1 - H 3 0.76 10.53 0.080 15. CR ( 1) C 9 / 82. BD*( 1) C 1 - C 9 0.79 10.72 0.082 15. CR ( 1) C 9 / 86. BD*( 1) C 4 - C 7 0.79 10.72 0.082 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H6) 1. BD ( 1) C 1 - H 2 1.98590 -0.51481 89(v),66(v),82(g) 2. BD ( 1) C 1 - H 3 1.98654 -0.51619 90(v),67(v),82(g) 3. BD ( 1) C 1 - C 9 1.99013 -0.72974 89(g),90(g),52(v),80(g) 88(v),81(g),53(v) 4. BD ( 2) C 1 - C 9 1.93703 -0.26165 87(v),54(v) 5. BD ( 1) C 4 - H 5 1.98653 -0.51615 88(v),53(v),86(g) 6. BD ( 1) C 4 - H 6 1.98591 -0.51486 89(v),52(v),86(g) 7. BD ( 1) C 4 - C 7 1.99014 -0.72970 89(g),88(g),66(v),85(g) 90(v),84(g),67(v) 8. BD ( 2) C 4 - C 7 1.93703 -0.26163 83(v),68(v) 9. BD ( 1) C 7 - H 8 1.97962 -0.50529 84(v),82(v),86(g),66(v) 34(v) 10. BD ( 1) C 7 - C 9 1.98180 -0.64603 82(g),86(g),85(v),80(v) 16(v),34(v),17(v),35(v) 11. BD ( 1) C 9 - H 10 1.97961 -0.50533 81(v),86(v),82(g),52(v) 16(v) 12. CR ( 1) C 1 1.99916 -10.04471 67(v),89(v),82(g),90(v) 66(v) 13. CR ( 1) C 4 1.99916 -10.04473 53(v),89(v),86(g),88(v) 52(v) 14. CR ( 1) C 7 1.99912 -10.04875 35(v),67(v),82(v),86(g) 84(v),85(v) 15. CR ( 1) C 9 1.99912 -10.04872 17(v),53(v),86(v),82(g) 81(v),80(v) 16. RY*( 1) C 1 0.00328 1.11596 17. RY*( 2) C 1 0.00117 0.65916 18. RY*( 3) C 1 0.00029 0.70190 19. RY*( 4) C 1 0.00005 2.58566 20. RY*( 5) C 1 0.00000 1.32792 21. RY*( 6) C 1 0.00001 2.67002 22. RY*( 7) C 1 0.00000 1.80143 23. RY*( 8) C 1 0.00000 1.93014 24. RY*( 9) C 1 0.00000 3.42389 25. RY*( 10) C 1 0.00001 2.27474 26. RY*( 1) H 2 0.00063 0.65514 27. RY*( 2) H 2 0.00014 2.21264 28. RY*( 3) H 2 0.00005 2.36692 29. RY*( 4) H 2 0.00002 3.00078 30. RY*( 1) H 3 0.00080 0.66176 31. RY*( 2) H 3 0.00013 2.21207 32. RY*( 3) H 3 0.00006 2.37972 33. RY*( 4) H 3 0.00002 3.01868 34. RY*( 1) C 4 0.00328 1.11603 35. RY*( 2) C 4 0.00117 0.65907 36. RY*( 3) C 4 0.00029 0.70193 37. RY*( 4) C 4 0.00005 2.58653 38. RY*( 5) C 4 0.00000 1.32691 39. RY*( 6) C 4 0.00001 2.67007 40. RY*( 7) C 4 0.00000 1.80144 41. RY*( 8) C 4 0.00000 1.93007 42. RY*( 9) C 4 0.00000 3.42383 43. RY*( 10) C 4 0.00001 2.27477 44. RY*( 1) H 5 0.00080 0.66194 45. RY*( 2) H 5 0.00013 2.21204 46. RY*( 3) H 5 0.00006 2.37956 47. RY*( 4) H 5 0.00002 3.01857 48. RY*( 1) H 6 0.00063 0.65504 49. RY*( 2) H 6 0.00014 2.21266 50. RY*( 3) H 6 0.00005 2.36693 51. RY*( 4) H 6 0.00002 3.00089 52. RY*( 1) C 7 0.00580 1.16377 53. RY*( 2) C 7 0.00313 0.76870 54. RY*( 3) C 7 0.00084 1.38069 55. RY*( 4) C 7 0.00022 1.34769 56. RY*( 5) C 7 0.00012 2.14431 57. RY*( 6) C 7 0.00005 3.38313 58. RY*( 7) C 7 0.00000 1.20923 59. RY*( 8) C 7 0.00000 1.88077 60. RY*( 9) C 7 0.00001 2.51065 61. RY*( 10) C 7 0.00000 2.96537 62. RY*( 1) H 8 0.00108 0.61427 63. RY*( 2) H 8 0.00012 2.22915 64. RY*( 3) H 8 0.00008 2.53109 65. RY*( 4) H 8 0.00001 2.99900 66. RY*( 1) C 9 0.00581 1.16373 67. RY*( 2) C 9 0.00313 0.76869 68. RY*( 3) C 9 0.00084 1.38087 69. RY*( 4) C 9 0.00022 1.34809 70. RY*( 5) C 9 0.00012 2.14374 71. RY*( 6) C 9 0.00005 3.38365 72. RY*( 7) C 9 0.00000 1.20908 73. RY*( 8) C 9 0.00000 1.88081 74. RY*( 9) C 9 0.00001 2.51119 75. RY*( 10) C 9 0.00000 2.96470 76. RY*( 1) H 10 0.00108 0.61428 77. RY*( 2) H 10 0.00012 2.22920 78. RY*( 3) H 10 0.00008 2.53114 79. RY*( 4) H 10 0.00001 2.99920 80. BD*( 1) C 1 - H 2 0.00627 0.48764 81. BD*( 1) C 1 - H 3 0.01048 0.48296 82. BD*( 1) C 1 - C 9 0.00992 0.66831 83. BD*( 2) C 1 - C 9 0.06146 0.05279 84. BD*( 1) C 4 - H 5 0.01048 0.48288 85. BD*( 1) C 4 - H 6 0.00627 0.48774 86. BD*( 1) C 4 - C 7 0.00992 0.66821 87. BD*( 2) C 4 - C 7 0.06146 0.05277 88. BD*( 1) C 7 - H 8 0.01374 0.48000 89. BD*( 1) C 7 - C 9 0.02326 0.49419 90. BD*( 1) C 9 - H 10 0.01374 0.48017 ------------------------------- Total Lewis 29.73680 ( 99.1227%) Valence non-Lewis 0.22699 ( 0.7566%) Rydberg non-Lewis 0.03621 ( 0.1207%) ------------------------------- Total unit 1 30.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-294|FOpt|RB3LYP|6-31G(d,p)|C4H6|SJH115|17-F eb-2018|0||# opt freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivit y integral=grid=ultrafine||Title Card Required||0,1|C,-0.6244356923,2. 9216796881,0.0001044114|H,0.3668653896,3.3628450029,-0.0003252781|H,-1 .4616038037,3.6141032946,0.0011425475|C,-3.2989963935,1.3688751471,-0. 0003164838|H,-3.4848990174,2.4393181806,-0.0009685291|H,-4.1736876176, 0.7269216975,0.0000967048|C,-2.0625481413,0.8539506573,-0.0000859971|H ,-1.9625802283,-0.2305392924,0.0004067715|C,-0.7902463631,1.5926622172 ,-0.0005186795|H,0.1020285275,0.968380797,-0.0013498677||Version=EM64W -G09RevD.01|State=1-A|HF=-155.9954907|RMSD=2.926e-009|RMSF=2.661e-005| Dipole=0.0154653,-0.0265581,0.0000087|Quadrupole=1.2372792,1.3330763,- 2.5703555,-0.0841915,-0.0012606,0.0001041|PG=C01 [X(C4H6)]||@ IT IS BY EATING THE LIGHT OF A STAR THAT WE EXIST, IN THE FINAL ANALYSIS, JUST AS IT IS BY PERCEIVING THE LIGHT OF STARS THAT WE DEFINE THE WORLD AROUND US. -- GILBERT GROSVENOR Job cpu time: 0 days 0 hours 1 minutes 7.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Feb 17 17:24:09 2018. 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: "H:\3rd year lab\Comp\Exercise 1\Reactants\BDEOpt6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.6244356923,2.9216796881,0.0001044114 H,0,0.3668653896,3.3628450029,-0.0003252781 H,0,-1.4616038037,3.6141032946,0.0011425475 C,0,-3.2989963935,1.3688751471,-0.0003164838 H,0,-3.4848990174,2.4393181806,-0.0009685291 H,0,-4.1736876176,0.7269216975,0.0000967048 C,0,-2.0625481413,0.8539506573,-0.0000859971 H,0,-1.9625802283,-0.2305392924,0.0004067715 C,0,-0.7902463631,1.5926622172,-0.0005186795 H,0,0.1020285275,0.968380797,-0.0013498677 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.085 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0864 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.3393 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0865 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.085 calculate D2E/DX2 analytically ! ! R6 R(4,7) 1.3394 calculate D2E/DX2 analytically ! ! R7 R(7,8) 1.0891 calculate D2E/DX2 analytically ! ! R8 R(7,9) 1.4712 calculate D2E/DX2 analytically ! ! R9 R(9,10) 1.089 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 116.415 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 121.1024 calculate D2E/DX2 analytically ! ! A3 A(3,1,9) 122.4827 calculate D2E/DX2 analytically ! ! A4 A(5,4,6) 116.4235 calculate D2E/DX2 analytically ! ! A5 A(5,4,7) 122.4617 calculate D2E/DX2 analytically ! ! A6 A(6,4,7) 121.1148 calculate D2E/DX2 analytically ! ! A7 A(4,7,8) 117.8761 calculate D2E/DX2 analytically ! ! A8 A(4,7,9) 127.2506 calculate D2E/DX2 analytically ! ! A9 A(8,7,9) 114.8733 calculate D2E/DX2 analytically ! ! A10 A(1,9,7) 127.2515 calculate D2E/DX2 analytically ! ! A11 A(1,9,10) 117.867 calculate D2E/DX2 analytically ! ! A12 A(7,9,10) 114.8815 calculate D2E/DX2 analytically ! ! D1 D(2,1,9,7) -179.9989 calculate D2E/DX2 analytically ! ! D2 D(2,1,9,10) 0.0072 calculate D2E/DX2 analytically ! ! D3 D(3,1,9,7) 0.0065 calculate D2E/DX2 analytically ! ! D4 D(3,1,9,10) -179.9874 calculate D2E/DX2 analytically ! ! D5 D(5,4,7,8) -179.9896 calculate D2E/DX2 analytically ! ! D6 D(5,4,7,9) 0.0058 calculate D2E/DX2 analytically ! ! D7 D(6,4,7,8) 0.0073 calculate D2E/DX2 analytically ! ! D8 D(6,4,7,9) -179.9972 calculate D2E/DX2 analytically ! ! D9 D(4,7,9,1) 0.0715 calculate D2E/DX2 analytically ! ! D10 D(4,7,9,10) -179.9344 calculate D2E/DX2 analytically ! ! D11 D(8,7,9,1) -179.9329 calculate D2E/DX2 analytically ! ! D12 D(8,7,9,10) 0.0612 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.624436 2.921680 0.000104 2 1 0 0.366865 3.362845 -0.000325 3 1 0 -1.461604 3.614103 0.001143 4 6 0 -3.298996 1.368875 -0.000316 5 1 0 -3.484899 2.439318 -0.000969 6 1 0 -4.173688 0.726922 0.000097 7 6 0 -2.062548 0.853951 -0.000086 8 1 0 -1.962580 -0.230539 0.000407 9 6 0 -0.790246 1.592662 -0.000519 10 1 0 0.102029 0.968381 -0.001350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085037 0.000000 3 H 1.086417 1.845652 0.000000 4 C 3.092649 4.173063 2.901218 0.000000 5 H 2.900849 3.960933 2.339626 1.086466 0.000000 6 H 4.173027 5.250211 3.961214 1.084983 1.845734 7 C 2.518664 3.492363 2.824815 1.339385 2.129900 8 H 3.424488 4.282374 3.877145 2.084259 3.073369 9 C 1.339321 2.114818 2.130011 2.518711 2.824532 10 H 2.084017 2.409066 3.073239 3.424524 3.876816 6 7 8 9 10 6 H 0.000000 7 C 2.114958 0.000000 8 H 2.409508 1.089088 0.000000 9 C 3.492446 1.471206 2.167587 0.000000 10 H 4.282529 2.167600 2.387472 1.088982 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.546291 0.503186 -0.000301 2 1 0 -2.625087 0.386985 0.000129 3 1 0 -1.169959 1.522340 -0.001339 4 6 0 1.546358 0.503182 0.000120 5 1 0 1.169666 1.522255 0.000772 6 1 0 2.625124 0.387189 -0.000293 7 6 0 0.735602 -0.562945 -0.000111 8 1 0 1.193665 -1.551019 -0.000603 9 6 0 -0.735604 -0.562913 0.000322 10 1 0 -1.193806 -1.550806 0.001153 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5109746 5.6219187 4.4570611 Standard basis: 6-31G(d,p) (6D, 7F) There are 90 symmetry adapted cartesian basis functions of A symmetry. There are 90 symmetry adapted basis functions of A symmetry. 90 basis functions, 154 primitive gaussians, 90 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.4962050086 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 90 RedAO= T EigKep= 2.70D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Exercise 1\Reactants\BDEOpt6.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=9344024. 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) = -155.995490654 A.U. after 1 cycles NFock= 1 Conv=0.12D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 90 NBasis= 90 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 90 NOA= 15 NOB= 15 NVA= 75 NVB= 75 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 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=9300553. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 3.41D-15 3.03D-09 XBig12= 8.08D+01 7.98D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 3.41D-15 3.03D-09 XBig12= 8.70D+00 8.88D-01. 30 vectors produced by pass 2 Test12= 3.41D-15 3.03D-09 XBig12= 8.83D-02 9.72D-02. 30 vectors produced by pass 3 Test12= 3.41D-15 3.03D-09 XBig12= 1.46D-04 2.92D-03. 30 vectors produced by pass 4 Test12= 3.41D-15 3.03D-09 XBig12= 1.00D-07 6.03D-05. 12 vectors produced by pass 5 Test12= 3.41D-15 3.03D-09 XBig12= 6.01D-11 1.52D-06. 3 vectors produced by pass 6 Test12= 3.41D-15 3.03D-09 XBig12= 3.83D-14 3.67D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 165 with 33 vectors. Isotropic polarizability for W= 0.000000 41.67 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) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.19219 -10.19188 -10.18293 -10.18292 -0.79857 Alpha occ. eigenvalues -- -0.72493 -0.61779 -0.52576 -0.48695 -0.43612 Alpha occ. eigenvalues -- -0.41528 -0.35863 -0.34692 -0.31768 -0.22806 Alpha virt. eigenvalues -- -0.03116 0.09485 0.10099 0.11481 0.15354 Alpha virt. eigenvalues -- 0.19251 0.20145 0.21052 0.30434 0.33917 Alpha virt. eigenvalues -- 0.43187 0.46156 0.52717 0.52770 0.58399 Alpha virt. eigenvalues -- 0.59509 0.62573 0.64101 0.67745 0.68874 Alpha virt. eigenvalues -- 0.69266 0.81389 0.83935 0.85653 0.87270 Alpha virt. eigenvalues -- 0.91324 0.95119 0.96789 1.04142 1.07360 Alpha virt. eigenvalues -- 1.18021 1.22281 1.31244 1.35170 1.41950 Alpha virt. eigenvalues -- 1.46727 1.47854 1.50989 1.74903 1.83548 Alpha virt. eigenvalues -- 1.89718 1.91447 1.95419 1.95877 2.02222 Alpha virt. eigenvalues -- 2.07305 2.08117 2.11653 2.20988 2.28805 Alpha virt. eigenvalues -- 2.37991 2.38616 2.41327 2.44004 2.49418 Alpha virt. eigenvalues -- 2.51112 2.51401 2.60026 2.66439 2.69548 Alpha virt. eigenvalues -- 2.70608 2.80536 2.90166 2.93149 3.14343 Alpha virt. eigenvalues -- 3.23238 3.28542 3.37024 3.49365 3.55320 Alpha virt. eigenvalues -- 3.80245 4.11810 4.24260 4.36661 4.65129 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.19219 -10.19188 -10.18293 -10.18292 -0.79857 1 1 C 1S 0.03066 0.03370 -0.21609 0.96786 -0.09289 2 2S 0.00110 0.00134 -0.01074 0.04795 0.17854 3 2PX -0.00019 -0.00012 -0.00004 -0.00003 0.05310 4 2PY 0.00019 0.00017 -0.00003 0.00002 -0.05606 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00003 6 3S 0.00264 0.00427 0.00348 -0.01313 0.12473 7 3PX 0.00114 0.00183 0.00055 -0.00083 0.00609 8 3PY -0.00082 -0.00087 -0.00020 0.00104 -0.00697 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 10 4XX -0.00048 -0.00052 0.00194 -0.00894 -0.00103 11 4YY -0.00047 -0.00070 0.00196 -0.00886 0.00016 12 4ZZ -0.00043 -0.00038 0.00208 -0.00950 -0.00994 13 4XY -0.00001 0.00004 0.00002 -0.00011 -0.00638 14 4XZ 0.00000 0.00000 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0.00018 0.00000 0.00000 69 3PY 0.00116 0.00018 0.00001 0.00000 -0.00007 70 3PZ 0.00000 0.00000 0.00000 0.00107 0.00000 71 9 C 1S -0.00021 -0.00125 0.00000 0.00000 -0.00021 72 2S 0.00808 0.01678 0.00000 0.00000 0.00343 73 2PX 0.03466 0.02120 0.00000 0.00000 0.00264 74 2PY 0.00000 0.00000 0.00931 0.00000 0.00000 75 2PZ 0.00000 0.00000 0.00000 0.00891 0.00000 76 3S 0.00188 0.01956 0.00000 0.00000 0.00412 77 3PX 0.01955 0.00429 0.00000 0.00000 0.00146 78 3PY 0.00000 0.00000 0.00879 0.00000 0.00000 79 3PZ 0.00000 0.00000 0.00000 0.00929 0.00000 80 4XX 0.00412 0.00146 0.00000 0.00000 -0.00005 81 4YY -0.00202 -0.00166 0.00000 0.00000 -0.00004 82 4ZZ -0.00049 -0.00051 0.00000 0.00000 -0.00006 83 4XY 0.00000 0.00000 0.00018 0.00000 0.00000 84 4XZ 0.00000 0.00000 0.00000 0.00120 0.00000 85 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 10 H 1S -0.00479 -0.00166 0.00098 0.00000 0.00003 87 2S -0.01814 -0.00686 0.00206 0.00000 -0.00011 88 3PX 0.00004 0.00015 0.00004 0.00000 0.00000 89 3PY -0.00005 -0.00002 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00002 0.00000 61 62 63 64 65 61 4YY 0.00125 62 4ZZ 0.00010 0.00092 63 4XY 0.00000 0.00000 0.00119 64 4XZ 0.00000 0.00000 0.00000 0.00063 65 4YZ 0.00000 0.00000 0.00000 0.00000 0.00035 66 8 H 1S 0.00316 -0.00073 0.00220 0.00000 0.00000 67 2S 0.00390 -0.00090 0.00056 0.00000 0.00000 68 3PX -0.00001 -0.00001 -0.00002 0.00000 0.00000 69 3PY 0.00004 -0.00005 0.00003 0.00000 0.00000 70 3PZ 0.00000 0.00000 0.00000 0.00002 -0.00007 71 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S -0.00044 -0.00025 0.00000 0.00000 0.00000 73 2PX -0.00128 -0.00058 0.00000 0.00000 0.00000 74 2PY 0.00000 0.00000 0.00160 0.00000 0.00000 75 2PZ 0.00000 0.00000 0.00000 0.00150 0.00000 76 3S -0.00202 -0.00049 0.00000 0.00000 0.00000 77 3PX -0.00166 -0.00051 0.00000 0.00000 0.00000 78 3PY 0.00000 0.00000 0.00018 0.00000 0.00000 79 3PZ 0.00000 0.00000 0.00000 0.00120 0.00000 80 4XX -0.00004 -0.00006 0.00000 0.00000 0.00000 81 4YY 0.00002 0.00000 0.00000 0.00000 0.00000 82 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 83 4XY 0.00000 0.00000 -0.00022 0.00000 0.00000 84 4XZ 0.00000 0.00000 0.00000 -0.00012 0.00000 85 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 10 H 1S 0.00000 0.00000 0.00007 0.00000 0.00000 87 2S 0.00016 0.00007 0.00036 0.00000 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 8 H 1S 0.22240 67 2S 0.12261 0.17508 68 3PX 0.00000 0.00000 0.00020 69 3PY 0.00000 0.00000 0.00000 0.00046 70 3PZ 0.00000 0.00000 0.00000 0.00000 0.00019 71 9 C 1S 0.00000 0.00020 0.00000 0.00000 0.00000 72 2S -0.00019 -0.00305 0.00001 0.00000 0.00000 73 2PX -0.00058 -0.00819 0.00006 0.00000 0.00000 74 2PY -0.00014 -0.00222 0.00000 0.00000 0.00000 75 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 3S -0.00479 -0.01815 0.00004 -0.00005 0.00000 77 3PX -0.00166 -0.00686 0.00015 -0.00002 0.00000 78 3PY 0.00098 0.00207 0.00004 0.00000 0.00000 79 3PZ 0.00000 0.00000 0.00000 0.00000 0.00002 80 4XX 0.00003 -0.00011 0.00000 0.00000 0.00000 81 4YY 0.00000 0.00016 0.00000 0.00000 0.00000 82 4ZZ 0.00000 0.00007 0.00000 0.00000 0.00000 83 4XY 0.00007 0.00036 0.00000 0.00000 0.00000 84 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 10 H 1S -0.00002 -0.00115 0.00000 0.00000 0.00000 87 2S -0.00115 -0.00524 -0.00006 0.00000 0.00000 88 3PX 0.00000 -0.00006 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 9 C 1S 2.05299 72 2S -0.01437 0.33279 73 2PX 0.00000 0.00000 0.40615 74 2PY 0.00000 0.00000 0.00000 0.42386 75 2PZ 0.00000 0.00000 0.00000 0.00000 0.32607 76 3S -0.02861 0.20164 0.00000 0.00000 0.00000 77 3PX 0.00000 0.00000 0.06742 0.00000 0.00000 78 3PY 0.00000 0.00000 0.00000 0.05636 0.00000 79 3PZ 0.00000 0.00000 0.00000 0.00000 0.12245 80 4XX -0.00131 -0.00283 0.00000 0.00000 0.00000 81 4YY -0.00128 -0.00330 0.00000 0.00000 0.00000 82 4ZZ -0.00089 -0.01152 0.00000 0.00000 0.00000 83 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 84 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 10 H 1S -0.00200 0.03193 0.01713 0.08200 0.00000 87 2S -0.00153 0.01661 0.01157 0.05566 0.00000 88 3PX -0.00005 0.00053 0.00025 0.00129 0.00000 89 3PY -0.00023 0.00264 0.00125 0.00125 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00121 76 77 78 79 80 76 3S 0.21457 77 3PX 0.00000 0.03946 78 3PY 0.00000 0.00000 0.03310 79 3PZ 0.00000 0.00000 0.00000 0.14250 80 4XX -0.00138 0.00000 0.00000 0.00000 0.00140 81 4YY -0.00178 0.00000 0.00000 0.00000 -0.00024 82 4ZZ -0.00697 0.00000 0.00000 0.00000 0.00009 83 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 84 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 10 H 1S 0.03868 0.00851 0.03277 0.00000 -0.00133 87 2S 0.02871 0.00969 0.02988 0.00000 -0.00253 88 3PX 0.00030 0.00017 0.00018 0.00000 0.00000 89 3PY 0.00116 0.00018 0.00001 0.00000 -0.00007 90 3PZ 0.00000 0.00000 0.00000 0.00107 0.00000 81 82 83 84 85 81 4YY 0.00125 82 4ZZ 0.00010 0.00092 83 4XY 0.00000 0.00000 0.00119 84 4XZ 0.00000 0.00000 0.00000 0.00063 85 4YZ 0.00000 0.00000 0.00000 0.00000 0.00035 86 10 H 1S 0.00316 -0.00073 0.00221 0.00000 0.00000 87 2S 0.00390 -0.00090 0.00056 0.00000 0.00000 88 3PX -0.00001 -0.00001 -0.00002 0.00000 0.00000 89 3PY 0.00004 -0.00005 0.00003 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00002 -0.00007 86 87 88 89 90 86 10 H 1S 0.22241 87 2S 0.12260 0.17505 88 3PX 0.00000 0.00000 0.00020 89 3PY 0.00000 0.00000 0.00000 0.00046 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00019 Gross orbital populations: 1 1 1 C 1S 1.99176 2 2S 0.70878 3 2PX 0.74133 4 2PY 0.75061 5 2PZ 0.55653 6 3S 0.56718 7 3PX 0.25874 8 3PY 0.23347 9 3PZ 0.44375 10 4XX -0.00161 11 4YY -0.00122 12 4ZZ -0.02546 13 4XY 0.00810 14 4XZ 0.00176 15 4YZ 0.00304 16 2 H 1S 0.53376 17 2S 0.35172 18 3PX 0.00799 19 3PY 0.00205 20 3PZ 0.00288 21 3 H 1S 0.53400 22 2S 0.35653 23 3PX 0.00272 24 3PY 0.00733 25 3PZ 0.00274 26 4 C 1S 1.99176 27 2S 0.70878 28 2PX 0.74135 29 2PY 0.75057 30 2PZ 0.55652 31 3S 0.56720 32 3PX 0.25869 33 3PY 0.23352 34 3PZ 0.44376 35 4XX -0.00160 36 4YY -0.00123 37 4ZZ -0.02546 38 4XY 0.00811 39 4XZ 0.00176 40 4YZ 0.00304 41 5 H 1S 0.53399 42 2S 0.35656 43 3PX 0.00272 44 3PY 0.00732 45 3PZ 0.00274 46 6 H 1S 0.53377 47 2S 0.35168 48 3PX 0.00799 49 3PY 0.00205 50 3PZ 0.00288 51 7 C 1S 1.99185 52 2S 0.71437 53 2PX 0.73618 54 2PY 0.75860 55 2PZ 0.55884 56 3S 0.50134 57 3PX 0.18025 58 3PY 0.18887 59 3PZ 0.41953 60 4XX 0.00142 61 4YY -0.00105 62 4ZZ -0.02454 63 4XY 0.01160 64 4XZ 0.00533 65 4YZ 0.00291 66 8 H 1S 0.53934 67 2S 0.36395 68 3PX 0.00310 69 3PY 0.00693 70 3PZ 0.00268 71 9 C 1S 1.99185 72 2S 0.71437 73 2PX 0.73619 74 2PY 0.75865 75 2PZ 0.55885 76 3S 0.50130 77 3PX 0.18024 78 3PY 0.18884 79 3PZ 0.41953 80 4XX 0.00142 81 4YY -0.00106 82 4ZZ -0.02454 83 4XY 0.01161 84 4XZ 0.00534 85 4YZ 0.00291 86 10 H 1S 0.53937 87 2S 0.36390 88 3PX 0.00311 89 3PY 0.00693 90 3PZ 0.00268 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.943932 0.374020 0.377549 -0.019879 0.004731 0.000075 2 H 0.374020 0.594291 -0.045133 0.000075 -0.000105 0.000001 3 H 0.377549 -0.045133 0.601008 0.004724 0.002692 -0.000105 4 C -0.019879 0.000075 0.004724 4.943949 0.377533 0.374037 5 H 0.004731 -0.000105 0.002692 0.377533 0.601024 -0.045122 6 H 0.000075 0.000001 -0.000105 0.374037 -0.045122 0.594235 7 C -0.044359 0.004738 -0.012989 0.650402 -0.030643 -0.019876 8 H 0.006449 -0.000176 0.000029 -0.056156 0.006193 -0.009434 9 C 0.650416 -0.019871 -0.030643 -0.044350 -0.012996 0.004736 10 H -0.056159 -0.009444 0.006194 0.006447 0.000029 -0.000176 7 8 9 10 1 C -0.044359 0.006449 0.650416 -0.056159 2 H 0.004738 -0.000176 -0.019871 -0.009444 3 H -0.012989 0.000029 -0.030643 0.006194 4 C 0.650402 -0.056156 -0.044350 0.006447 5 H -0.030643 0.006193 -0.012996 0.000029 6 H -0.019876 -0.009434 0.004736 -0.000176 7 C 4.724431 0.374983 0.440555 -0.041734 8 H 0.374983 0.643544 -0.041735 -0.007689 9 C 0.440555 -0.041735 4.724388 0.375006 10 H -0.041734 -0.007689 0.375006 0.643519 Mulliken charges: 1 1 C -0.236774 2 H 0.101605 3 H 0.096675 4 C -0.236782 5 H 0.096666 6 H 0.101629 7 C -0.045510 8 H 0.083992 9 C -0.045507 10 H 0.084007 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.038495 4 C -0.038487 7 C 0.038482 9 C 0.038500 APT charges: 1 1 C -0.115602 2 H 0.027593 3 H 0.027039 4 C -0.115654 5 H 0.027017 6 H 0.027663 7 C 0.064634 8 H -0.003650 9 C 0.064582 10 H -0.003622 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.060970 4 C -0.060974 7 C 0.060984 9 C 0.060960 Electronic spatial extent (au): = 308.4139 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.0781 Z= 0.0000 Tot= 0.0781 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.7740 YY= -22.5134 ZZ= -27.8295 XY= 0.0002 XZ= -0.0014 YZ= -0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5983 YY= 1.8589 ZZ= -3.4572 XY= 0.0002 XZ= -0.0014 YZ= -0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0020 YYY= -0.2784 ZZZ= 0.0001 XYY= -0.0012 XXY= -0.1092 XXZ= -0.0002 XZZ= -0.0003 YZZ= -0.1923 YYZ= -0.0001 XYZ= 0.0037 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -264.6701 YYYY= -95.5653 ZZZZ= -28.7472 XXXY= 0.0042 XXXZ= -0.0146 YYYX= -0.0018 YYYZ= 0.0048 ZZZX= -0.0043 ZZZY= 0.0074 XXYY= -64.2193 XXZZ= -59.0344 YYZZ= -23.0699 XXYZ= 0.0009 YYXZ= -0.0012 ZZXY= 0.0002 N-N= 1.044962050086D+02 E-N=-5.694773656015D+02 KE= 1.544100227797D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.192189 15.876719 2 O -10.191878 15.884365 3 O -10.182933 15.880636 4 O -10.182923 15.880435 5 O -0.798573 1.528219 6 O -0.724934 1.590042 7 O -0.617794 1.367975 8 O -0.525764 1.292488 9 O -0.486949 0.951167 10 O -0.436121 1.273050 11 O -0.415284 1.137583 12 O -0.358635 1.230396 13 O -0.346920 1.198350 14 O -0.317680 0.984355 15 O -0.228065 1.129231 16 V -0.031160 1.212272 17 V 0.094852 1.451713 18 V 0.100992 0.898064 19 V 0.114805 0.958262 20 V 0.153539 0.981338 21 V 0.192510 1.244365 22 V 0.201453 1.266282 23 V 0.210518 1.003035 24 V 0.304342 1.268921 25 V 0.339167 1.447482 26 V 0.431866 1.427350 27 V 0.461555 1.491370 28 V 0.527169 1.985611 29 V 0.527695 1.622435 30 V 0.583993 2.123487 31 V 0.595085 2.062840 32 V 0.625734 1.519604 33 V 0.641015 2.221204 34 V 0.677445 2.312920 35 V 0.688744 2.329950 36 V 0.692661 2.237772 37 V 0.813885 2.483288 38 V 0.839345 2.609996 39 V 0.856531 2.621013 40 V 0.872697 2.493928 41 V 0.913238 2.570652 42 V 0.951194 2.493949 43 V 0.967892 2.669150 44 V 1.041423 2.017052 45 V 1.073602 2.268253 46 V 1.180208 2.240343 47 V 1.222807 2.318844 48 V 1.312444 2.432396 49 V 1.351699 2.419485 50 V 1.419504 2.496899 51 V 1.467272 2.504079 52 V 1.478536 2.508888 53 V 1.509888 2.514213 54 V 1.749031 3.016171 55 V 1.835476 3.039534 56 V 1.897178 3.114171 57 V 1.914473 3.082078 58 V 1.954185 3.130195 59 V 1.958772 2.973553 60 V 2.022224 3.170812 61 V 2.073052 3.164029 62 V 2.081170 3.098192 63 V 2.116533 3.149353 64 V 2.209876 3.327738 65 V 2.288050 3.256221 66 V 2.379910 3.398928 67 V 2.386161 3.275413 68 V 2.413266 3.674361 69 V 2.440038 3.358184 70 V 2.494175 3.822029 71 V 2.511123 4.144369 72 V 2.514007 3.525761 73 V 2.600261 3.568235 74 V 2.664386 3.813650 75 V 2.695481 3.712687 76 V 2.706084 3.894112 77 V 2.805357 3.895764 78 V 2.901662 4.529880 79 V 2.931488 4.222445 80 V 3.143426 4.799048 81 V 3.232382 4.785167 82 V 3.285421 4.907324 83 V 3.370245 5.260999 84 V 3.493650 5.356034 85 V 3.553203 5.267504 86 V 3.802450 5.493381 87 V 4.118096 10.028154 88 V 4.242597 10.033327 89 V 4.366610 9.722957 90 V 4.651293 9.785731 Total kinetic energy from orbitals= 1.544100227797D+02 Exact polarizability: 62.805 0.000 46.249 -0.001 -0.006 15.960 Approx polarizability: 92.590 0.002 72.496 0.004 -0.009 22.452 ******************************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: Title Card Required Storage needed: 24744 in NPA, 32785 in NBO ( 805305788 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99915 -10.04437 2 C 1 S Val( 2S) 1.05726 -0.21170 3 C 1 S Ryd( 3S) 0.00069 1.16016 4 C 1 S Ryd( 4S) 0.00001 3.97120 5 C 1 px Val( 2p) 1.18434 -0.03950 6 C 1 px Ryd( 3p) 0.00297 0.81550 7 C 1 py Val( 2p) 1.15909 -0.03431 8 C 1 py Ryd( 3p) 0.00281 0.69094 9 C 1 pz Val( 2p) 0.99541 -0.10649 10 C 1 pz Ryd( 3p) 0.00129 0.58371 11 C 1 dxy Ryd( 3d) 0.00057 2.48886 12 C 1 dxz Ryd( 3d) 0.00021 1.90535 13 C 1 dyz Ryd( 3d) 0.00039 1.94185 14 C 1 dx2y2 Ryd( 3d) 0.00074 2.67070 15 C 1 dz2 Ryd( 3d) 0.00042 2.28544 16 H 2 S Val( 1S) 0.77622 0.08887 17 H 2 S Ryd( 2S) 0.00062 0.60966 18 H 2 px Ryd( 2p) 0.00042 3.01789 19 H 2 py Ryd( 2p) 0.00006 2.40085 20 H 2 pz Ryd( 2p) 0.00014 2.21264 21 H 3 S Val( 1S) 0.78721 0.08422 22 H 3 S Ryd( 2S) 0.00079 0.65009 23 H 3 px Ryd( 2p) 0.00010 2.45731 24 H 3 py Ryd( 2p) 0.00037 2.95862 25 H 3 pz Ryd( 2p) 0.00013 2.21207 26 C 4 S Cor( 1S) 1.99915 -10.04439 27 C 4 S Val( 2S) 1.05729 -0.21172 28 C 4 S Ryd( 3S) 0.00069 1.16006 29 C 4 S Ryd( 4S) 0.00001 3.97130 30 C 4 px Val( 2p) 1.18436 -0.03949 31 C 4 px Ryd( 3p) 0.00297 0.81565 32 C 4 py Val( 2p) 1.15905 -0.03434 33 C 4 py Ryd( 3p) 0.00281 0.69078 34 C 4 pz Val( 2p) 0.99541 -0.10650 35 C 4 pz Ryd( 3p) 0.00129 0.58371 36 C 4 dxy Ryd( 3d) 0.00057 2.48895 37 C 4 dxz Ryd( 3d) 0.00021 1.90538 38 C 4 dyz Ryd( 3d) 0.00039 1.94178 39 C 4 dx2y2 Ryd( 3d) 0.00074 2.67049 40 C 4 dz2 Ryd( 3d) 0.00042 2.28541 41 H 5 S Val( 1S) 0.78722 0.08418 42 H 5 S Ryd( 2S) 0.00079 0.65019 43 H 5 px Ryd( 2p) 0.00010 2.45736 44 H 5 py Ryd( 2p) 0.00037 2.95839 45 H 5 pz Ryd( 2p) 0.00013 2.21204 46 H 6 S Val( 1S) 0.77620 0.08892 47 H 6 S Ryd( 2S) 0.00062 0.60959 48 H 6 px Ryd( 2p) 0.00042 3.01802 49 H 6 py Ryd( 2p) 0.00006 2.40082 50 H 6 pz Ryd( 2p) 0.00014 2.21266 51 C 7 S Cor( 1S) 1.99912 -10.04837 52 C 7 S Val( 2S) 0.97852 -0.18122 53 C 7 S Ryd( 3S) 0.00121 1.06520 54 C 7 S Ryd( 4S) 0.00003 4.11539 55 C 7 px Val( 2p) 1.07741 -0.03217 56 C 7 px Ryd( 3p) 0.00422 0.77199 57 C 7 py Val( 2p) 1.18946 -0.05306 58 C 7 py Ryd( 3p) 0.00594 1.00555 59 C 7 pz Val( 2p) 1.00061 -0.09791 60 C 7 pz Ryd( 3p) 0.00082 0.62373 61 C 7 dxy Ryd( 3d) 0.00066 2.53944 62 C 7 dxz Ryd( 3d) 0.00051 1.92383 63 C 7 dyz Ryd( 3d) 0.00036 1.92122 64 C 7 dx2y2 Ryd( 3d) 0.00072 2.49936 65 C 7 dz2 Ryd( 3d) 0.00039 2.30667 66 H 8 S Val( 1S) 0.76693 0.09231 67 H 8 S Ryd( 2S) 0.00107 0.59637 68 H 8 px Ryd( 2p) 0.00015 2.61719 69 H 8 py Ryd( 2p) 0.00034 2.93670 70 H 8 pz Ryd( 2p) 0.00012 2.22915 71 C 9 S Cor( 1S) 1.99912 -10.04834 72 C 9 S Val( 2S) 0.97849 -0.18118 73 C 9 S Ryd( 3S) 0.00121 1.06523 74 C 9 S Ryd( 4S) 0.00003 4.11533 75 C 9 px Val( 2p) 1.07744 -0.03216 76 C 9 px Ryd( 3p) 0.00422 0.77207 77 C 9 py Val( 2p) 1.18947 -0.05304 78 C 9 py Ryd( 3p) 0.00594 1.00544 79 C 9 pz Val( 2p) 1.00062 -0.09790 80 C 9 pz Ryd( 3p) 0.00082 0.62373 81 C 9 dxy Ryd( 3d) 0.00066 2.53964 82 C 9 dxz Ryd( 3d) 0.00051 1.92386 83 C 9 dyz Ryd( 3d) 0.00036 1.92127 84 C 9 dx2y2 Ryd( 3d) 0.00072 2.49936 85 C 9 dz2 Ryd( 3d) 0.00039 2.30671 86 H 10 S Val( 1S) 0.76692 0.09239 87 H 10 S Ryd( 2S) 0.00107 0.59632 88 H 10 px Ryd( 2p) 0.00015 2.61738 89 H 10 py Ryd( 2p) 0.00034 2.93682 90 H 10 pz Ryd( 2p) 0.00012 2.22920 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.40535 1.99915 4.39609 0.01011 6.40535 H 2 0.22254 0.00000 0.77622 0.00124 0.77746 H 3 0.21140 0.00000 0.78721 0.00139 0.78860 C 4 -0.40536 1.99915 4.39611 0.01011 6.40536 H 5 0.21140 0.00000 0.78722 0.00139 0.78860 H 6 0.22256 0.00000 0.77620 0.00123 0.77744 C 7 -0.25998 1.99912 4.24601 0.01485 6.25998 H 8 0.23139 0.00000 0.76693 0.00168 0.76861 C 9 -0.25999 1.99912 4.24602 0.01486 6.25999 H 10 0.23139 0.00000 0.76692 0.00168 0.76861 ======================================================================= * Total * 0.00000 7.99654 21.94493 0.05854 30.00000 Natural Population -------------------------------------------------------- Core 7.99654 ( 99.9567% of 8) Valence 21.94493 ( 99.7497% of 22) Natural Minimal Basis 29.94146 ( 99.8049% of 30) Natural Rydberg Basis 0.05854 ( 0.1951% of 30) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.06)2p( 3.34)3p( 0.01) H 2 1S( 0.78) H 3 1S( 0.79) C 4 [core]2S( 1.06)2p( 3.34)3p( 0.01) H 5 1S( 0.79) H 6 1S( 0.78) C 7 [core]2S( 0.98)2p( 3.27)3p( 0.01) H 8 1S( 0.77) C 9 [core]2S( 0.98)2p( 3.27)3p( 0.01) H 10 1S( 0.77) 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 29.73680 0.26320 4 11 0 0 0 0 0.12 2(2) 1.90 29.73680 0.26320 4 11 0 0 0 0 0.12 3(1) 1.80 29.73680 0.26320 4 11 0 0 0 0 0.12 4(2) 1.80 29.73680 0.26320 4 11 0 0 0 0 0.12 5(1) 1.70 29.73680 0.26320 4 11 0 0 0 0 0.12 6(2) 1.70 29.73680 0.26320 4 11 0 0 0 0 0.12 7(1) 1.60 29.73680 0.26320 4 11 0 0 0 0 0.12 8(2) 1.60 29.73680 0.26320 4 11 0 0 0 0 0.12 9(1) 1.50 29.73680 0.26320 4 11 0 0 0 0 0.12 10(2) 1.50 29.73680 0.26320 4 11 0 0 0 0 0.12 11(1) 1.90 29.73680 0.26320 4 11 0 0 0 0 0.12 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 7.99655 ( 99.957% of 8) Valence Lewis 21.74025 ( 98.819% of 22) ================== ============================ Total Lewis 29.73680 ( 99.123% of 30) ----------------------------------------------------- Valence non-Lewis 0.22699 ( 0.757% of 30) Rydberg non-Lewis 0.03621 ( 0.121% of 30) ================== ============================ Total non-Lewis 0.26320 ( 0.877% of 30) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98590) BD ( 1) C 1 - H 2 ( 61.09%) 0.7816* C 1 s( 30.51%)p 2.28( 69.45%)d 0.00( 0.04%) 0.0003 -0.5523 -0.0067 0.0005 0.8291 0.0015 0.0828 -0.0158 -0.0003 0.0000 -0.0051 0.0000 0.0000 -0.0167 0.0114 ( 38.91%) 0.6238* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0010 -0.0224 -0.0023 0.0000 2. (1.98654) BD ( 1) C 1 - H 3 ( 60.67%) 0.7789* C 1 s( 30.27%)p 2.30( 69.68%)d 0.00( 0.04%) -0.0002 0.5501 0.0088 0.0003 0.2885 -0.0183 0.7830 0.0101 -0.0008 0.0000 0.0124 0.0000 0.0000 -0.0127 -0.0116 ( 39.33%) 0.6271* H 3 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0019 -0.0074 -0.0209 0.0000 3. (1.99013) BD ( 1) C 1 - C 9 ( 48.96%) 0.6997* C 1 s( 39.22%)p 1.55( 60.73%)d 0.00( 0.04%) 0.0001 0.6260 -0.0185 0.0003 0.4777 0.0145 -0.6148 -0.0306 0.0007 0.0000 -0.0173 0.0000 0.0000 -0.0033 -0.0109 ( 51.04%) 0.7144* C 9 s( 38.50%)p 1.60( 61.46%)d 0.00( 0.03%) -0.0001 0.6202 -0.0204 -0.0006 -0.4587 -0.0325 0.6348 0.0154 0.0000 0.0000 -0.0153 0.0000 0.0000 -0.0051 -0.0094 4. (1.93703) BD ( 2) C 1 - C 9 ( 49.88%) 0.7063* C 1 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 -0.0002 0.0000 0.0000 0.0002 0.0000 0.0010 0.0000 0.9993 -0.0294 0.0000 0.0147 -0.0200 0.0000 0.0000 ( 50.12%) 0.7079* C 9 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 -0.0002 0.0000 0.0000 0.0004 0.0000 0.0006 0.0000 0.9994 -0.0253 0.0000 -0.0116 0.0192 0.0000 0.0000 5. (1.98653) BD ( 1) C 4 - H 5 ( 60.67%) 0.7789* C 4 s( 30.27%)p 2.30( 69.69%)d 0.00( 0.04%) -0.0002 0.5501 0.0088 0.0003 -0.2887 0.0183 0.7830 0.0101 0.0005 0.0000 -0.0124 0.0000 0.0000 -0.0127 -0.0116 ( 39.33%) 0.6271* H 5 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0019 0.0074 -0.0209 0.0000 6. (1.98591) BD ( 1) C 4 - H 6 ( 61.09%) 0.7816* C 4 s( 30.52%)p 2.28( 69.44%)d 0.00( 0.04%) -0.0003 0.5524 0.0067 -0.0005 0.8290 0.0015 -0.0827 0.0157 -0.0003 0.0000 -0.0050 0.0000 0.0000 0.0167 -0.0114 ( 38.91%) 0.6238* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0010 -0.0224 0.0023 0.0000 7. (1.99014) BD ( 1) C 4 - C 7 ( 48.96%) 0.6997* C 4 s( 39.22%)p 1.55( 60.74%)d 0.00( 0.04%) 0.0001 0.6260 -0.0185 0.0003 -0.4777 -0.0145 -0.6149 -0.0306 -0.0005 0.0000 0.0173 0.0000 0.0000 -0.0033 -0.0109 ( 51.04%) 0.7144* C 7 s( 38.50%)p 1.60( 61.46%)d 0.00( 0.03%) -0.0001 0.6202 -0.0204 -0.0006 0.4587 0.0325 0.6347 0.0154 -0.0002 0.0000 0.0153 0.0000 0.0000 -0.0051 -0.0094 8. (1.93703) BD ( 2) C 4 - C 7 ( 49.88%) 0.7063* C 4 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0002 0.0000 0.0000 0.0002 0.0000 -0.0007 0.0000 0.9993 -0.0294 0.0000 -0.0147 -0.0200 0.0000 0.0000 ( 50.12%) 0.7079* C 7 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0002 0.0000 0.0000 0.0004 0.0000 -0.0002 0.0000 0.9994 -0.0253 0.0000 0.0116 0.0192 0.0000 0.0000 9. (1.97962) BD ( 1) C 7 - H 8 ( 61.67%) 0.7853* C 7 s( 27.91%)p 2.58( 72.04%)d 0.00( 0.05%) 0.0004 -0.5280 -0.0196 0.0002 -0.3541 0.0033 0.7713 -0.0143 0.0004 0.0000 0.0132 0.0000 0.0000 0.0118 0.0119 ( 38.33%) 0.6191* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0016 0.0109 -0.0198 0.0000 10. (1.98180) BD ( 1) C 7 - C 9 ( 50.00%) 0.7071* C 7 s( 33.61%)p 1.97( 66.35%)d 0.00( 0.04%) 0.0000 0.5797 -0.0014 0.0009 -0.8139 -0.0090 0.0228 -0.0206 0.0003 0.0000 -0.0008 0.0000 0.0000 0.0167 -0.0115 ( 50.00%) 0.7071* C 9 s( 33.61%)p 1.97( 66.35%)d 0.00( 0.04%) 0.0000 0.5797 -0.0014 0.0009 0.8140 0.0089 0.0227 -0.0206 -0.0003 0.0000 0.0008 0.0000 0.0000 0.0167 -0.0115 11. (1.97961) BD ( 1) C 9 - H 10 ( 61.67%) 0.7853* C 9 s( 27.92%)p 2.58( 72.04%)d 0.00( 0.05%) 0.0004 -0.5280 -0.0196 0.0002 0.3541 -0.0033 0.7712 -0.0143 -0.0007 0.0000 -0.0132 0.0000 0.0000 0.0118 0.0119 ( 38.33%) 0.6191* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0016 -0.0109 -0.0198 0.0000 12. (1.99916) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99916) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.99912) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0002 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99912) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0002 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (0.00328) RY*( 1) C 1 s( 0.47%)p99.99( 92.47%)d15.06( 7.06%) 0.0000 -0.0035 0.0666 0.0154 -0.0133 -0.8230 -0.0115 -0.4970 0.0000 0.0005 0.0763 0.0000 -0.0002 -0.2545 0.0031 17. (0.00117) RY*( 2) C 1 s( 17.63%)p 4.67( 82.27%)d 0.01( 0.10%) 0.0000 0.0038 0.4198 -0.0088 0.0259 -0.4421 -0.0380 0.7906 0.0000 -0.0009 0.0012 -0.0001 0.0000 -0.0047 -0.0306 18. (0.00029) RY*( 3) C 1 s( 0.00%)p 1.00( 90.41%)d 0.11( 9.59%) 0.0000 0.0000 0.0007 0.0001 0.0000 0.0003 0.0000 0.0009 0.0217 0.9506 0.0002 0.2926 -0.1013 -0.0004 0.0001 19. (0.00005) RY*( 4) C 1 s( 28.79%)p 0.14( 4.00%)d 2.33( 67.22%) 20. (0.00000) RY*( 5) C 1 s( 78.15%)p 0.23( 18.21%)d 0.05( 3.64%) 21. (0.00001) RY*( 6) C 1 s( 10.13%)p 0.02( 0.20%)d 8.86( 89.68%) 22. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( 8.67%)d10.53( 91.33%) 23. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 0.98%)d99.99( 99.02%) 24. (0.00000) RY*( 9) C 1 s( 63.88%)p 0.04( 2.74%)d 0.52( 33.38%) 25. (0.00001) RY*(10) C 1 s( 0.94%)p 0.27( 0.25%)d99.99( 98.80%) 26. (0.00063) RY*( 1) H 2 s( 98.22%)p 0.02( 1.78%) -0.0018 0.9911 0.0509 -0.1233 -0.0001 27. (0.00014) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0002 0.0004 0.0008 1.0000 28. (0.00005) RY*( 3) H 2 s( 1.74%)p56.34( 98.26%) 29. (0.00002) RY*( 4) H 2 s( 0.09%)p99.99( 99.91%) 30. (0.00080) RY*( 1) H 3 s( 99.58%)p 0.00( 0.42%) -0.0023 0.9979 0.0533 -0.0368 -0.0004 31. (0.00013) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0004 0.0008 0.0008 1.0000 32. (0.00006) RY*( 3) H 3 s( 0.41%)p99.99( 99.59%) 33. (0.00002) RY*( 4) H 3 s( 0.06%)p99.99( 99.94%) 34. (0.00328) RY*( 1) C 4 s( 0.47%)p99.99( 92.47%)d15.05( 7.06%) 0.0000 -0.0035 0.0667 0.0154 0.0133 0.8230 -0.0115 -0.4970 0.0000 -0.0003 -0.0763 0.0000 0.0001 -0.2545 0.0031 35. (0.00117) RY*( 2) C 4 s( 17.63%)p 4.67( 82.27%)d 0.01( 0.10%) 0.0000 0.0038 0.4198 -0.0088 -0.0259 0.4421 -0.0380 0.7907 0.0000 0.0006 -0.0011 -0.0001 0.0000 -0.0047 -0.0306 36. (0.00029) RY*( 3) C 4 s( 0.00%)p 1.00( 90.41%)d 0.11( 9.59%) 0.0000 0.0000 0.0007 0.0000 0.0000 -0.0003 0.0000 0.0005 -0.0217 -0.9506 -0.0001 0.2927 0.1013 -0.0004 0.0000 37. (0.00005) RY*( 4) C 4 s( 28.77%)p 0.14( 3.99%)d 2.34( 67.23%) 38. (0.00000) RY*( 5) C 4 s( 78.17%)p 0.23( 18.21%)d 0.05( 3.62%) 39. (0.00001) RY*( 6) C 4 s( 10.14%)p 0.02( 0.20%)d 8.85( 89.67%) 40. (0.00000) RY*( 7) C 4 s( 0.00%)p 1.00( 8.68%)d10.53( 91.32%) 41. (0.00000) RY*( 8) C 4 s( 0.00%)p 1.00( 0.98%)d99.99( 99.02%) 42. (0.00000) RY*( 9) C 4 s( 63.87%)p 0.04( 2.74%)d 0.52( 33.39%) 43. (0.00001) RY*(10) C 4 s( 0.94%)p 0.27( 0.25%)d99.99( 98.80%) 44. (0.00080) RY*( 1) H 5 s( 99.58%)p 0.00( 0.42%) -0.0023 0.9979 -0.0535 -0.0370 0.0004 45. (0.00013) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0004 -0.0009 0.0004 -1.0000 46. (0.00006) RY*( 3) H 5 s( 0.41%)p99.99( 99.59%) 47. (0.00002) RY*( 4) H 5 s( 0.06%)p99.99( 99.94%) 48. (0.00063) RY*( 1) H 6 s( 98.22%)p 0.02( 1.78%) -0.0018 0.9911 -0.0508 -0.1233 0.0001 49. (0.00014) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0002 -0.0004 0.0004 -1.0000 50. (0.00005) RY*( 3) H 6 s( 1.74%)p56.37( 98.26%) 51. (0.00002) RY*( 4) H 6 s( 0.09%)p99.99( 99.91%) 52. (0.00580) RY*( 1) C 7 s( 0.00%)p 1.00( 95.44%)d 0.05( 4.56%) 0.0000 -0.0004 0.0016 0.0029 -0.0217 -0.3286 0.0134 0.9197 0.0000 -0.0001 -0.1713 0.0001 0.0002 -0.1262 -0.0167 53. (0.00313) RY*( 2) C 7 s( 4.53%)p20.51( 92.84%)d 0.58( 2.63%) 0.0000 0.0144 0.2122 -0.0042 0.0260 -0.8987 0.0273 -0.3455 0.0000 0.0006 -0.0114 -0.0001 0.0001 -0.1618 -0.0013 54. (0.00084) RY*( 3) C 7 s( 0.00%)p 1.00( 42.09%)d 1.38( 57.91%) 0.0000 0.0000 0.0003 0.0000 0.0000 -0.0005 0.0000 -0.0002 -0.0285 -0.6481 0.0002 0.7388 0.1824 0.0008 -0.0002 55. (0.00022) RY*( 4) C 7 s( 82.28%)p 0.03( 2.64%)d 0.18( 15.08%) 0.0000 -0.0001 0.9057 -0.0492 0.0030 0.1558 0.0260 0.0383 0.0000 -0.0006 -0.2749 -0.0010 0.0000 0.2669 -0.0629 56. (0.00012) RY*( 5) C 7 s( 11.66%)p 0.38( 4.42%)d 7.20( 83.93%) 0.0000 -0.0002 0.3365 0.0576 -0.0226 0.2055 0.0016 0.0374 0.0000 0.0010 0.4016 0.0016 0.0004 -0.8144 0.1214 57. (0.00005) RY*( 6) C 7 s( 47.97%)p 0.01( 0.51%)d 1.07( 51.52%) 58. (0.00000) RY*( 7) C 7 s( 0.00%)p 1.00( 56.49%)d 0.77( 43.51%) 59. (0.00000) RY*( 8) C 7 s( 0.00%)p 1.00( 1.47%)d66.84( 98.53%) 60. (0.00001) RY*( 9) C 7 s( 10.66%)p 0.40( 4.26%)d 7.98( 85.08%) 61. (0.00000) RY*(10) C 7 s( 42.88%)p 0.00( 0.03%)d 1.33( 57.09%) 62. (0.00108) RY*( 1) H 8 s( 99.47%)p 0.01( 0.53%) -0.0022 0.9974 0.0458 0.0564 0.0001 63. (0.00012) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0001 0.0004 -0.0003 1.0000 64. (0.00008) RY*( 3) H 8 s( 0.48%)p99.99( 99.52%) 65. (0.00001) RY*( 4) H 8 s( 0.10%)p99.99( 99.90%) 66. (0.00581) RY*( 1) C 9 s( 0.00%)p 1.00( 95.44%)d 0.05( 4.55%) 0.0000 -0.0004 0.0017 0.0029 0.0217 0.3286 0.0134 0.9197 0.0000 -0.0002 0.1713 0.0001 -0.0002 -0.1262 -0.0167 67. (0.00313) RY*( 2) C 9 s( 4.53%)p20.47( 92.84%)d 0.58( 2.63%) 0.0000 0.0144 0.2124 -0.0042 -0.0260 0.8986 0.0273 -0.3456 0.0000 -0.0005 0.0114 -0.0001 -0.0001 -0.1617 -0.0013 68. (0.00084) RY*( 3) C 9 s( 0.00%)p 1.00( 42.08%)d 1.38( 57.92%) 0.0000 0.0000 0.0003 0.0000 0.0000 0.0005 0.0000 0.0000 0.0285 0.6480 0.0000 0.7389 -0.1824 0.0008 0.0000 69. (0.00022) RY*( 4) C 9 s( 82.24%)p 0.03( 2.65%)d 0.18( 15.11%) 0.0000 -0.0001 0.9055 -0.0491 -0.0030 -0.1559 0.0260 0.0382 0.0000 0.0006 0.2750 -0.0011 0.0001 0.2675 -0.0628 70. (0.00012) RY*( 5) C 9 s( 11.69%)p 0.38( 4.42%)d 7.18( 83.89%) 0.0000 -0.0002 0.3370 0.0577 0.0226 -0.2057 0.0016 0.0373 0.0000 -0.0011 -0.4012 0.0017 -0.0006 -0.8143 0.1216 71. (0.00005) RY*( 6) C 9 s( 47.98%)p 0.01( 0.51%)d 1.07( 51.51%) 72. (0.00000) RY*( 7) C 9 s( 0.00%)p 1.00( 56.50%)d 0.77( 43.50%) 73. (0.00000) RY*( 8) C 9 s( 0.00%)p 1.00( 1.47%)d66.83( 98.53%) 74. (0.00001) RY*( 9) C 9 s( 10.68%)p 0.40( 4.25%)d 7.96( 85.06%) 75. (0.00000) RY*(10) C 9 s( 42.85%)p 0.00( 0.03%)d 1.33( 57.12%) 76. (0.00108) RY*( 1) H 10 s( 99.47%)p 0.01( 0.53%) -0.0022 0.9973 -0.0459 0.0565 -0.0001 77. (0.00012) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 0.0000 0.0001 0.0005 0.0006 1.0000 78. (0.00008) RY*( 3) H 10 s( 0.48%)p99.99( 99.52%) 79. (0.00001) RY*( 4) H 10 s( 0.10%)p99.99( 99.90%) 80. (0.00627) BD*( 1) C 1 - H 2 ( 38.91%) 0.6238* C 1 s( 30.51%)p 2.28( 69.45%)d 0.00( 0.04%) -0.0003 0.5523 0.0067 -0.0005 -0.8291 -0.0015 -0.0828 0.0158 0.0003 0.0000 0.0051 0.0000 0.0000 0.0167 -0.0114 ( 61.09%) -0.7816* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0010 0.0224 0.0023 0.0000 81. (0.01048) BD*( 1) C 1 - H 3 ( 39.33%) 0.6271* C 1 s( 30.27%)p 2.30( 69.68%)d 0.00( 0.04%) 0.0002 -0.5501 -0.0088 -0.0003 -0.2885 0.0183 -0.7830 -0.0101 0.0008 0.0000 -0.0124 0.0000 0.0000 0.0127 0.0116 ( 60.67%) -0.7789* H 3 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0019 0.0074 0.0209 0.0000 82. (0.00992) BD*( 1) C 1 - C 9 ( 51.04%) 0.7144* C 1 s( 39.22%)p 1.55( 60.73%)d 0.00( 0.04%) 0.0001 0.6260 -0.0185 0.0003 0.4777 0.0145 -0.6148 -0.0306 0.0007 0.0000 -0.0173 0.0000 0.0000 -0.0033 -0.0109 ( 48.96%) -0.6997* C 9 s( 38.50%)p 1.60( 61.46%)d 0.00( 0.03%) -0.0001 0.6202 -0.0204 -0.0006 -0.4587 -0.0325 0.6348 0.0154 0.0000 0.0000 -0.0153 0.0000 0.0000 -0.0051 -0.0094 83. (0.06146) BD*( 2) C 1 - C 9 ( 50.12%) 0.7079* C 1 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 -0.0002 0.0000 0.0000 0.0002 0.0000 0.0010 0.0000 0.9993 -0.0294 0.0000 0.0147 -0.0200 0.0000 0.0000 ( 49.88%) -0.7063* C 9 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 -0.0002 0.0000 0.0000 0.0004 0.0000 0.0006 0.0000 0.9994 -0.0253 0.0000 -0.0116 0.0192 0.0000 0.0000 84. (0.01048) BD*( 1) C 4 - H 5 ( 39.33%) 0.6271* C 4 s( 30.27%)p 2.30( 69.69%)d 0.00( 0.04%) 0.0002 -0.5501 -0.0088 -0.0003 0.2887 -0.0183 -0.7830 -0.0101 -0.0005 0.0000 0.0124 0.0000 0.0000 0.0127 0.0116 ( 60.67%) -0.7789* H 5 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0019 -0.0074 0.0209 0.0000 85. (0.00627) BD*( 1) C 4 - H 6 ( 38.91%) 0.6238* C 4 s( 30.52%)p 2.28( 69.44%)d 0.00( 0.04%) 0.0003 -0.5524 -0.0067 0.0005 -0.8290 -0.0015 0.0827 -0.0157 0.0003 0.0000 0.0050 0.0000 0.0000 -0.0167 0.0114 ( 61.09%) -0.7816* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0010 0.0224 -0.0023 0.0000 86. (0.00992) BD*( 1) C 4 - C 7 ( 51.04%) 0.7144* C 4 s( 39.22%)p 1.55( 60.74%)d 0.00( 0.04%) 0.0001 0.6260 -0.0185 0.0003 -0.4777 -0.0145 -0.6149 -0.0306 -0.0005 0.0000 0.0173 0.0000 0.0000 -0.0033 -0.0109 ( 48.96%) -0.6997* C 7 s( 38.50%)p 1.60( 61.46%)d 0.00( 0.03%) -0.0001 0.6202 -0.0204 -0.0006 0.4587 0.0325 0.6347 0.0154 -0.0002 0.0000 0.0153 0.0000 0.0000 -0.0051 -0.0094 87. (0.06146) BD*( 2) C 4 - C 7 ( 50.12%) 0.7079* C 4 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0002 0.0000 0.0000 0.0002 0.0000 -0.0007 0.0000 0.9993 -0.0294 0.0000 -0.0147 -0.0200 0.0000 0.0000 ( 49.88%) -0.7063* C 7 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0002 0.0000 0.0000 0.0004 0.0000 -0.0002 0.0000 0.9994 -0.0253 0.0000 0.0116 0.0192 0.0000 0.0000 88. (0.01374) BD*( 1) C 7 - H 8 ( 38.33%) 0.6191* C 7 s( 27.91%)p 2.58( 72.04%)d 0.00( 0.05%) -0.0004 0.5280 0.0196 -0.0002 0.3541 -0.0033 -0.7713 0.0143 -0.0004 0.0000 -0.0132 0.0000 0.0000 -0.0118 -0.0119 ( 61.67%) -0.7853* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0016 -0.0109 0.0198 0.0000 89. (0.02326) BD*( 1) C 7 - C 9 ( 50.00%) 0.7071* C 7 s( 33.61%)p 1.97( 66.35%)d 0.00( 0.04%) 0.0000 0.5797 -0.0014 0.0009 -0.8139 -0.0090 0.0228 -0.0206 0.0003 0.0000 -0.0008 0.0000 0.0000 0.0167 -0.0115 ( 50.00%) -0.7071* C 9 s( 33.61%)p 1.97( 66.35%)d 0.00( 0.04%) 0.0000 0.5797 -0.0014 0.0009 0.8140 0.0089 0.0227 -0.0206 -0.0003 0.0000 0.0008 0.0000 0.0000 0.0167 -0.0115 90. (0.01374) BD*( 1) C 9 - H 10 ( 38.33%) 0.6191* C 9 s( 27.92%)p 2.58( 72.04%)d 0.00( 0.05%) -0.0004 0.5280 0.0196 -0.0002 -0.3541 0.0033 -0.7712 0.0143 0.0007 0.0000 0.0132 0.0000 0.0000 -0.0118 -0.0119 ( 61.67%) -0.7853* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0016 0.0109 0.0198 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 - H 2 90.0 186.1 90.0 184.6 1.5 -- -- -- 2. BD ( 1) C 1 - H 3 90.1 69.7 90.1 71.2 1.5 -- -- -- 4. BD ( 2) C 1 - C 9 90.0 307.3 179.9 262.5 90.0 180.0 0.0 90.0 5. BD ( 1) C 4 - H 5 90.0 110.3 90.0 108.8 1.5 -- -- -- 6. BD ( 1) C 4 - H 6 90.0 353.9 90.0 355.4 1.5 -- -- -- 8. BD ( 2) C 4 - C 7 90.0 232.7 0.0 0.0 90.0 0.0 0.0 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 1. BD ( 1) C 1 - H 2 / 66. RY*( 1) C 9 1.98 1.68 0.052 1. BD ( 1) C 1 - H 2 / 82. BD*( 1) C 1 - C 9 1.25 1.18 0.034 1. BD ( 1) C 1 - H 2 / 89. BD*( 1) C 7 - C 9 6.06 1.01 0.070 2. BD ( 1) C 1 - H 3 / 67. RY*( 2) C 9 2.30 1.28 0.049 2. BD ( 1) C 1 - H 3 / 82. BD*( 1) C 1 - C 9 1.09 1.18 0.032 2. BD ( 1) C 1 - H 3 / 90. BD*( 1) C 9 - H 10 4.43 1.00 0.059 3. BD ( 1) C 1 - C 9 / 52. RY*( 1) C 7 1.33 1.89 0.045 3. BD ( 1) C 1 - C 9 / 53. RY*( 2) C 7 0.86 1.50 0.032 3. BD ( 1) C 1 - C 9 / 80. BD*( 1) C 1 - H 2 0.97 1.22 0.031 3. BD ( 1) C 1 - C 9 / 81. BD*( 1) C 1 - H 3 0.91 1.21 0.030 3. BD ( 1) C 1 - C 9 / 88. BD*( 1) C 7 - H 8 0.96 1.21 0.030 3. BD ( 1) C 1 - C 9 / 89. BD*( 1) C 7 - C 9 2.49 1.22 0.049 3. BD ( 1) C 1 - C 9 / 90. BD*( 1) C 9 - H 10 1.51 1.21 0.038 4. BD ( 2) C 1 - C 9 / 54. RY*( 3) C 7 0.93 1.64 0.035 4. BD ( 2) C 1 - C 9 / 87. BD*( 2) C 4 - C 7 12.79 0.31 0.057 5. BD ( 1) C 4 - H 5 / 53. RY*( 2) C 7 2.30 1.28 0.049 5. BD ( 1) C 4 - H 5 / 86. BD*( 1) C 4 - C 7 1.09 1.18 0.032 5. BD ( 1) C 4 - H 5 / 88. BD*( 1) C 7 - H 8 4.43 1.00 0.059 6. BD ( 1) C 4 - H 6 / 52. RY*( 1) C 7 1.98 1.68 0.052 6. BD ( 1) C 4 - H 6 / 86. BD*( 1) C 4 - C 7 1.25 1.18 0.034 6. BD ( 1) C 4 - H 6 / 89. BD*( 1) C 7 - C 9 6.06 1.01 0.070 7. BD ( 1) C 4 - C 7 / 66. RY*( 1) C 9 1.33 1.89 0.045 7. BD ( 1) C 4 - C 7 / 67. RY*( 2) C 9 0.86 1.50 0.032 7. BD ( 1) C 4 - C 7 / 84. BD*( 1) C 4 - H 5 0.90 1.21 0.030 7. BD ( 1) C 4 - C 7 / 85. BD*( 1) C 4 - H 6 0.97 1.22 0.031 7. BD ( 1) C 4 - C 7 / 88. BD*( 1) C 7 - H 8 1.51 1.21 0.038 7. BD ( 1) C 4 - C 7 / 89. BD*( 1) C 7 - C 9 2.49 1.22 0.049 7. BD ( 1) C 4 - C 7 / 90. BD*( 1) C 9 - H 10 0.96 1.21 0.030 8. BD ( 2) C 4 - C 7 / 68. RY*( 3) C 9 0.93 1.64 0.035 8. BD ( 2) C 4 - C 7 / 83. BD*( 2) C 1 - C 9 12.79 0.31 0.057 9. BD ( 1) C 7 - H 8 / 34. RY*( 1) C 4 0.99 1.62 0.036 9. BD ( 1) C 7 - H 8 / 66. RY*( 1) C 9 1.07 1.67 0.038 9. BD ( 1) C 7 - H 8 / 82. BD*( 1) C 1 - C 9 3.55 1.17 0.058 9. BD ( 1) C 7 - H 8 / 84. BD*( 1) C 4 - H 5 4.53 0.99 0.060 9. BD ( 1) C 7 - H 8 / 86. BD*( 1) C 4 - C 7 1.19 1.17 0.033 10. BD ( 1) C 7 - C 9 / 16. RY*( 1) C 1 1.23 1.76 0.042 10. BD ( 1) C 7 - C 9 / 17. RY*( 2) C 1 0.56 1.31 0.024 10. BD ( 1) C 7 - C 9 / 34. RY*( 1) C 4 1.23 1.76 0.042 10. BD ( 1) C 7 - C 9 / 35. RY*( 2) C 4 0.56 1.31 0.024 10. BD ( 1) C 7 - C 9 / 80. BD*( 1) C 1 - H 2 2.07 1.13 0.043 10. BD ( 1) C 7 - C 9 / 82. BD*( 1) C 1 - C 9 2.51 1.31 0.051 10. BD ( 1) C 7 - C 9 / 85. BD*( 1) C 4 - H 6 2.07 1.13 0.043 10. BD ( 1) C 7 - C 9 / 86. BD*( 1) C 4 - C 7 2.51 1.31 0.051 11. BD ( 1) C 9 - H 10 / 16. RY*( 1) C 1 0.99 1.62 0.036 11. BD ( 1) C 9 - H 10 / 52. RY*( 1) C 7 1.07 1.67 0.038 11. BD ( 1) C 9 - H 10 / 81. BD*( 1) C 1 - H 3 4.53 0.99 0.060 11. BD ( 1) C 9 - H 10 / 82. BD*( 1) C 1 - C 9 1.19 1.17 0.033 11. BD ( 1) C 9 - H 10 / 86. BD*( 1) C 4 - C 7 3.55 1.17 0.058 12. CR ( 1) C 1 / 66. RY*( 1) C 9 0.64 11.21 0.076 12. CR ( 1) C 1 / 67. RY*( 2) C 9 2.65 10.81 0.151 12. CR ( 1) C 1 / 82. BD*( 1) C 1 - C 9 0.87 10.71 0.086 12. CR ( 1) C 1 / 89. BD*( 1) C 7 - C 9 1.26 10.54 0.104 12. CR ( 1) C 1 / 90. BD*( 1) C 9 - H 10 0.73 10.52 0.078 13. CR ( 1) C 4 / 52. RY*( 1) C 7 0.64 11.21 0.076 13. CR ( 1) C 4 / 53. RY*( 2) C 7 2.65 10.81 0.151 13. CR ( 1) C 4 / 86. BD*( 1) C 4 - C 7 0.87 10.71 0.086 13. CR ( 1) C 4 / 88. BD*( 1) C 7 - H 8 0.73 10.52 0.079 13. CR ( 1) C 4 / 89. BD*( 1) C 7 - C 9 1.26 10.54 0.104 14. CR ( 1) C 7 / 35. RY*( 2) C 4 2.57 10.71 0.148 14. CR ( 1) C 7 / 67. RY*( 2) C 9 1.06 10.82 0.096 14. CR ( 1) C 7 / 82. BD*( 1) C 1 - C 9 0.79 10.72 0.082 14. CR ( 1) C 7 / 84. BD*( 1) C 4 - H 5 0.76 10.53 0.080 14. CR ( 1) C 7 / 85. BD*( 1) C 4 - H 6 0.64 10.54 0.073 14. CR ( 1) C 7 / 86. BD*( 1) C 4 - C 7 0.79 10.72 0.082 15. CR ( 1) C 9 / 17. RY*( 2) C 1 2.57 10.71 0.148 15. CR ( 1) C 9 / 53. RY*( 2) C 7 1.06 10.82 0.096 15. CR ( 1) C 9 / 80. BD*( 1) C 1 - H 2 0.64 10.54 0.073 15. CR ( 1) C 9 / 81. BD*( 1) C 1 - H 3 0.76 10.53 0.080 15. CR ( 1) C 9 / 82. BD*( 1) C 1 - C 9 0.79 10.72 0.082 15. CR ( 1) C 9 / 86. BD*( 1) C 4 - C 7 0.79 10.72 0.082 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H6) 1. BD ( 1) C 1 - H 2 1.98590 -0.51481 89(v),66(v),82(g) 2. BD ( 1) C 1 - H 3 1.98654 -0.51619 90(v),67(v),82(g) 3. BD ( 1) C 1 - C 9 1.99013 -0.72974 89(g),90(g),52(v),80(g) 88(v),81(g),53(v) 4. BD ( 2) C 1 - C 9 1.93703 -0.26165 87(v),54(v) 5. BD ( 1) C 4 - H 5 1.98653 -0.51615 88(v),53(v),86(g) 6. BD ( 1) C 4 - H 6 1.98591 -0.51486 89(v),52(v),86(g) 7. BD ( 1) C 4 - C 7 1.99014 -0.72970 89(g),88(g),66(v),85(g) 90(v),84(g),67(v) 8. BD ( 2) C 4 - C 7 1.93703 -0.26163 83(v),68(v) 9. BD ( 1) C 7 - H 8 1.97962 -0.50529 84(v),82(v),86(g),66(v) 34(v) 10. BD ( 1) C 7 - C 9 1.98180 -0.64603 82(g),86(g),85(v),80(v) 16(v),34(v),17(v),35(v) 11. BD ( 1) C 9 - H 10 1.97961 -0.50533 81(v),86(v),82(g),52(v) 16(v) 12. CR ( 1) C 1 1.99916 -10.04471 67(v),89(v),82(g),90(v) 66(v) 13. CR ( 1) C 4 1.99916 -10.04473 53(v),89(v),86(g),88(v) 52(v) 14. CR ( 1) C 7 1.99912 -10.04875 35(v),67(v),82(v),86(g) 84(v),85(v) 15. CR ( 1) C 9 1.99912 -10.04872 17(v),53(v),86(v),82(g) 81(v),80(v) 16. RY*( 1) C 1 0.00328 1.11596 17. RY*( 2) C 1 0.00117 0.65916 18. RY*( 3) C 1 0.00029 0.70190 19. RY*( 4) C 1 0.00005 2.58566 20. RY*( 5) C 1 0.00000 1.32792 21. RY*( 6) C 1 0.00001 2.67002 22. RY*( 7) C 1 0.00000 1.80143 23. RY*( 8) C 1 0.00000 1.93014 24. RY*( 9) C 1 0.00000 3.42389 25. RY*( 10) C 1 0.00001 2.27474 26. RY*( 1) H 2 0.00063 0.65514 27. RY*( 2) H 2 0.00014 2.21264 28. RY*( 3) H 2 0.00005 2.36692 29. RY*( 4) H 2 0.00002 3.00078 30. RY*( 1) H 3 0.00080 0.66176 31. RY*( 2) H 3 0.00013 2.21207 32. RY*( 3) H 3 0.00006 2.37972 33. RY*( 4) H 3 0.00002 3.01868 34. RY*( 1) C 4 0.00328 1.11603 35. RY*( 2) C 4 0.00117 0.65907 36. RY*( 3) C 4 0.00029 0.70193 37. RY*( 4) C 4 0.00005 2.58653 38. RY*( 5) C 4 0.00000 1.32691 39. RY*( 6) C 4 0.00001 2.67007 40. RY*( 7) C 4 0.00000 1.80144 41. RY*( 8) C 4 0.00000 1.93007 42. RY*( 9) C 4 0.00000 3.42383 43. RY*( 10) C 4 0.00001 2.27477 44. RY*( 1) H 5 0.00080 0.66194 45. RY*( 2) H 5 0.00013 2.21204 46. RY*( 3) H 5 0.00006 2.37956 47. RY*( 4) H 5 0.00002 3.01857 48. RY*( 1) H 6 0.00063 0.65504 49. RY*( 2) H 6 0.00014 2.21266 50. RY*( 3) H 6 0.00005 2.36693 51. RY*( 4) H 6 0.00002 3.00089 52. RY*( 1) C 7 0.00580 1.16377 53. RY*( 2) C 7 0.00313 0.76870 54. RY*( 3) C 7 0.00084 1.38069 55. RY*( 4) C 7 0.00022 1.34769 56. RY*( 5) C 7 0.00012 2.14431 57. RY*( 6) C 7 0.00005 3.38313 58. RY*( 7) C 7 0.00000 1.20923 59. RY*( 8) C 7 0.00000 1.88077 60. RY*( 9) C 7 0.00001 2.51065 61. RY*( 10) C 7 0.00000 2.96537 62. RY*( 1) H 8 0.00108 0.61427 63. RY*( 2) H 8 0.00012 2.22915 64. RY*( 3) H 8 0.00008 2.53109 65. RY*( 4) H 8 0.00001 2.99900 66. RY*( 1) C 9 0.00581 1.16373 67. RY*( 2) C 9 0.00313 0.76869 68. RY*( 3) C 9 0.00084 1.38087 69. RY*( 4) C 9 0.00022 1.34809 70. RY*( 5) C 9 0.00012 2.14374 71. RY*( 6) C 9 0.00005 3.38365 72. RY*( 7) C 9 0.00000 1.20908 73. RY*( 8) C 9 0.00000 1.88081 74. RY*( 9) C 9 0.00001 2.51119 75. RY*( 10) C 9 0.00000 2.96470 76. RY*( 1) H 10 0.00108 0.61428 77. RY*( 2) H 10 0.00012 2.22920 78. RY*( 3) H 10 0.00008 2.53114 79. RY*( 4) H 10 0.00001 2.99920 80. BD*( 1) C 1 - H 2 0.00627 0.48764 81. BD*( 1) C 1 - H 3 0.01048 0.48296 82. BD*( 1) C 1 - C 9 0.00992 0.66831 83. BD*( 2) C 1 - C 9 0.06146 0.05279 84. BD*( 1) C 4 - H 5 0.01048 0.48288 85. BD*( 1) C 4 - H 6 0.00627 0.48774 86. BD*( 1) C 4 - C 7 0.00992 0.66821 87. BD*( 2) C 4 - C 7 0.06146 0.05277 88. BD*( 1) C 7 - H 8 0.01374 0.48000 89. BD*( 1) C 7 - C 9 0.02326 0.49419 90. BD*( 1) C 9 - H 10 0.01374 0.48017 ------------------------------- Total Lewis 29.73680 ( 99.1227%) Valence non-Lewis 0.22699 ( 0.7566%) Rydberg non-Lewis 0.03621 ( 0.1207%) ------------------------------- Total unit 1 30.00000 (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 --- -127.3810 -5.3625 -0.8151 -0.0010 -0.0004 0.0002 Low frequencies --- 3.4879 294.7208 518.2040 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.7684102 0.2481625 3.7508869 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 -- -127.3789 294.7208 518.2040 Red. masses -- 1.4342 2.5578 1.1873 Frc consts -- 0.0137 0.1309 0.1878 IR Inten -- 0.0000 0.0193 10.6933 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.08 0.24 0.07 0.00 0.00 0.00 0.04 2 1 0.00 0.00 -0.16 0.21 0.36 0.00 0.00 0.00 0.54 3 1 0.00 0.00 0.49 0.49 -0.02 0.00 0.00 0.00 -0.33 4 6 0.00 0.00 -0.08 -0.24 0.07 0.00 0.00 0.00 0.04 5 1 0.00 0.00 -0.49 -0.49 -0.02 0.00 0.00 0.00 -0.33 6 1 0.00 0.00 0.16 -0.21 0.36 0.00 0.00 0.00 0.54 7 6 0.00 0.00 0.12 0.00 -0.10 0.00 0.00 0.00 -0.08 8 1 0.00 0.00 0.46 0.12 -0.04 0.00 0.00 0.00 0.31 9 6 0.00 0.00 -0.12 0.00 -0.10 0.00 0.00 0.00 -0.08 10 1 0.00 0.00 -0.46 -0.12 -0.04 0.00 0.00 0.00 0.31 4 5 6 A A A Frequencies -- 567.7985 748.5376 886.1104 Red. masses -- 2.0719 1.7459 2.1012 Frc consts -- 0.3936 0.5764 0.9721 IR Inten -- 4.9843 0.0000 0.0401 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.05 0.00 0.00 0.00 -0.01 -0.14 0.03 0.00 2 1 -0.03 -0.36 0.00 0.00 0.00 -0.62 -0.20 0.54 0.00 3 1 -0.48 0.21 0.00 0.00 0.00 0.27 0.28 -0.12 0.00 4 6 -0.07 -0.05 0.00 0.00 0.00 0.01 0.14 0.03 0.00 5 1 -0.48 -0.21 0.00 0.00 0.00 -0.27 -0.28 -0.12 0.00 6 1 -0.03 0.36 0.00 0.00 0.00 0.62 0.20 0.54 0.00 7 6 0.11 -0.17 0.00 0.00 0.00 -0.18 0.16 -0.06 0.00 8 1 0.02 -0.21 0.00 0.00 0.00 0.06 0.12 -0.08 0.00 9 6 0.11 0.17 0.00 0.00 0.00 0.18 -0.16 -0.06 0.00 10 1 0.02 0.21 0.00 0.00 0.00 -0.07 -0.12 -0.08 0.00 7 8 9 A A A Frequencies -- 929.6897 932.3901 1037.2882 Red. masses -- 1.4175 1.3608 1.0905 Frc consts -- 0.7218 0.6970 0.6913 IR Inten -- 0.0076 66.6900 24.4460 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.12 0.00 0.00 0.12 0.00 0.00 0.00 2 1 0.00 0.00 0.45 0.00 0.00 -0.50 0.00 0.00 -0.25 3 1 0.00 0.00 0.52 0.00 0.00 -0.49 0.00 0.00 0.37 4 6 0.00 0.00 0.13 0.00 0.00 0.12 0.00 0.00 0.00 5 1 0.00 0.00 -0.53 0.00 0.00 -0.48 0.00 0.00 0.33 6 1 0.00 0.00 -0.46 0.00 0.00 -0.49 0.00 0.00 -0.22 7 6 0.00 0.00 -0.06 0.00 0.00 -0.04 0.00 0.00 -0.06 8 1 0.00 0.00 0.01 0.00 0.00 0.04 0.00 0.00 0.52 9 6 0.00 0.00 0.06 0.00 0.00 -0.04 0.00 0.00 -0.07 10 1 0.00 0.00 -0.01 0.00 0.00 0.04 0.00 0.00 0.61 10 11 12 A A A Frequencies -- 1039.1135 1068.6127 1116.4064 Red. masses -- 1.1270 1.4583 1.6160 Frc consts -- 0.7169 0.9811 1.1867 IR Inten -- 0.1276 0.0283 9.8952 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.07 0.00 0.12 0.02 0.00 2 1 0.00 0.00 -0.18 0.05 -0.26 0.00 0.17 -0.48 0.00 3 1 0.00 0.00 0.26 -0.35 0.21 0.00 -0.31 0.17 0.00 4 6 0.00 0.00 -0.01 -0.02 0.07 0.00 0.12 -0.02 0.00 5 1 0.00 0.00 -0.32 0.35 0.21 0.00 -0.31 -0.17 0.00 6 1 0.00 0.00 0.21 -0.05 -0.26 0.00 0.17 0.48 0.00 7 6 0.00 0.00 0.08 0.09 -0.08 0.00 -0.08 0.07 0.00 8 1 0.00 0.00 -0.65 0.48 0.10 0.00 -0.30 -0.03 0.00 9 6 0.00 0.00 -0.07 -0.09 -0.08 0.00 -0.08 -0.07 0.00 10 1 0.00 0.00 0.57 -0.48 0.10 0.00 -0.29 0.03 0.00 13 14 15 A A A Frequencies -- 1323.5989 1366.4366 1450.2418 Red. masses -- 1.2719 1.2609 1.1521 Frc consts -- 1.3129 1.3871 1.4277 IR Inten -- 0.3025 0.5109 3.0327 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.09 0.00 -0.01 -0.08 0.00 0.01 -0.03 0.00 2 1 0.01 -0.08 0.00 0.00 -0.06 0.00 -0.06 0.47 0.00 3 1 0.27 -0.19 0.00 0.28 -0.19 0.00 -0.40 0.14 0.00 4 6 0.00 0.09 0.00 0.01 -0.08 0.00 0.01 0.03 0.00 5 1 0.27 0.19 0.00 -0.28 -0.19 0.00 -0.40 -0.14 0.00 6 1 0.01 0.08 0.00 0.00 -0.06 0.00 -0.06 -0.47 0.00 7 6 0.02 -0.06 0.00 -0.02 0.07 0.00 0.05 0.05 0.00 8 1 -0.52 -0.31 0.00 0.51 0.33 0.00 -0.27 -0.09 0.00 9 6 0.02 0.06 0.00 0.02 0.07 0.00 0.05 -0.05 0.00 10 1 -0.52 0.31 0.00 -0.51 0.33 0.00 -0.27 0.09 0.00 16 17 18 A A A Frequencies -- 1478.6203 1686.9849 1719.5484 Red. masses -- 1.2917 4.4412 3.7181 Frc consts -- 1.6639 7.4469 6.4775 IR Inten -- 7.2096 1.7351 0.8719 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.17 -0.19 0.00 -0.14 0.18 0.00 2 1 -0.07 0.53 0.00 0.14 0.31 0.00 -0.12 -0.29 0.00 3 1 -0.39 0.12 0.00 -0.45 0.01 0.00 0.33 0.04 0.00 4 6 0.00 -0.03 0.00 -0.17 -0.19 0.00 -0.14 -0.18 0.00 5 1 0.39 0.12 0.00 0.45 0.01 0.00 0.33 -0.04 0.00 6 1 0.07 0.52 0.00 -0.14 0.31 0.00 -0.12 0.29 0.00 7 6 -0.10 -0.03 0.00 0.25 0.17 0.00 0.16 0.21 0.00 8 1 0.18 0.11 0.00 -0.18 -0.01 0.00 -0.41 -0.03 0.00 9 6 0.10 -0.03 0.00 -0.25 0.17 0.00 0.16 -0.21 0.00 10 1 -0.18 0.11 0.00 0.18 -0.01 0.00 -0.41 0.03 0.00 19 20 21 A A A Frequencies -- 3145.5263 3157.0151 3158.9096 Red. masses -- 1.0826 1.0644 1.0656 Frc consts -- 6.3114 6.2505 6.2649 IR Inten -- 11.6798 33.0632 4.3381 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.02 0.03 0.00 -0.02 0.04 0.00 2 1 0.15 0.02 0.00 0.41 0.05 0.00 0.41 0.05 0.00 3 1 -0.03 -0.07 0.00 -0.15 -0.37 0.00 -0.19 -0.50 0.00 4 6 -0.01 0.00 0.00 0.02 0.03 0.00 -0.02 -0.04 0.00 5 1 -0.03 0.07 0.00 0.14 -0.35 0.00 -0.20 0.52 0.00 6 1 0.16 -0.02 0.00 -0.38 0.05 0.00 0.43 -0.06 0.00 7 6 0.02 -0.05 0.00 -0.02 0.03 0.00 0.00 0.02 0.00 8 1 -0.29 0.64 0.00 0.18 -0.38 0.00 0.06 -0.13 0.00 9 6 0.02 0.05 0.00 0.02 0.03 0.00 0.00 -0.02 0.00 10 1 -0.28 -0.60 0.00 -0.19 -0.41 0.00 0.06 0.14 0.00 22 23 24 A A A Frequencies -- 3167.7001 3243.1099 3246.1781 Red. masses -- 1.0856 1.1156 1.1160 Frc consts -- 6.4181 6.9135 6.9289 IR Inten -- 3.8714 17.1710 10.9161 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.00 -0.06 -0.04 0.00 0.06 0.04 0.00 2 1 -0.24 -0.03 0.00 0.55 0.06 0.00 -0.52 -0.05 0.00 3 1 0.14 0.36 0.00 0.15 0.42 0.00 -0.15 -0.41 0.00 4 6 -0.01 -0.03 0.00 -0.06 0.04 0.00 -0.06 0.04 0.00 5 1 -0.14 0.35 0.00 0.14 -0.40 0.00 0.15 -0.43 0.00 6 1 0.23 -0.03 0.00 0.53 -0.05 0.00 0.55 -0.06 0.00 7 6 -0.02 0.04 0.00 0.00 0.01 0.00 0.00 0.01 0.00 8 1 0.22 -0.48 0.00 0.03 -0.07 0.00 0.04 -0.08 0.00 9 6 0.02 0.05 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 10 1 -0.24 -0.50 0.00 0.03 0.07 0.00 -0.03 -0.07 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 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 54.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 83.89863 321.01873 404.91732 X 1.00000 0.00000 -0.00004 Y 0.00000 1.00000 0.00018 Z 0.00004 -0.00018 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.03236 0.26981 0.21390 Rotational constants (GHZ): 21.51097 5.62192 4.45706 1 imaginary frequencies ignored. Zero-point vibrational energy 223000.3 (Joules/Mol) 53.29836 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 424.04 745.58 816.93 1076.98 1274.91 (Kelvin) 1337.61 1341.50 1492.42 1495.05 1537.49 1606.26 1904.36 1966.00 2086.57 2127.40 2427.19 2474.04 4525.71 4542.23 4544.96 4557.61 4666.11 4670.52 Zero-point correction= 0.084936 (Hartree/Particle) Thermal correction to Energy= 0.088982 Thermal correction to Enthalpy= 0.089926 Thermal correction to Gibbs Free Energy= 0.058863 Sum of electronic and zero-point Energies= -155.910554 Sum of electronic and thermal Energies= -155.906508 Sum of electronic and thermal Enthalpies= -155.905564 Sum of electronic and thermal Free Energies= -155.936627 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 55.837 13.879 65.377 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.904 Vibrational 54.060 7.918 3.589 Vibration 1 0.689 1.684 1.447 Vibration 2 0.873 1.210 0.614 Vibration 3 0.924 1.101 0.508 Q Log10(Q) Ln(Q) Total Bot 0.840884D-27 -27.075264 -62.343099 Total V=0 0.983230D+12 11.992655 27.614109 Vib (Bot) 0.144030D-38 -38.841548 -89.435970 Vib (Bot) 1 0.647182D+00 -0.188974 -0.435128 Vib (Bot) 2 0.312000D+00 -0.505846 -1.164753 Vib (Bot) 3 0.271646D+00 -0.565997 -1.303257 Vib (V=0) 0.168411D+01 0.226371 0.521238 Vib (V=0) 1 0.131783D+01 0.119859 0.275986 Vib (V=0) 2 0.108936D+01 0.037171 0.085589 Vib (V=0) 3 0.106903D+01 0.028989 0.066749 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.373828D+05 4.572672 10.528967 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000064226 0.000048483 0.000004464 2 1 -0.000019011 -0.000005714 -0.000001575 3 1 -0.000025666 -0.000003022 -0.000000200 4 6 0.000046249 0.000014100 -0.000002536 5 1 -0.000003323 -0.000014477 -0.000000964 6 1 -0.000005688 -0.000009600 0.000000865 7 6 0.000019533 -0.000017872 0.000000429 8 1 -0.000032700 0.000031124 0.000001728 9 6 -0.000077310 -0.000031741 0.000000660 10 1 0.000033689 -0.000011280 -0.000002872 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077310 RMS 0.000026614 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000041861 RMS 0.000018292 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. ITU= 0 Eigenvalues --- -0.00234 0.02358 0.02433 0.02872 0.02972 Eigenvalues --- 0.03877 0.03900 0.10410 0.10852 0.11019 Eigenvalues --- 0.11409 0.13685 0.13713 0.17246 0.19134 Eigenvalues --- 0.34829 0.35281 0.35341 0.36042 0.36372 Eigenvalues --- 0.36449 0.36747 0.61004 0.62469 Eigenvalue 1 is -2.34D-03 should be greater than 0.000000 Eigenvector: D9 D11 D10 D12 D5 1 -0.52591 -0.49241 -0.49238 -0.45888 -0.08384 D4 D7 D2 D6 D3 1 -0.08384 -0.06139 -0.06139 -0.04945 -0.04943 Angle between quadratic step and forces= 75.98 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00068611 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05042 -0.00002 0.00000 -0.00007 -0.00007 2.05036 R2 2.05303 0.00002 0.00000 0.00005 0.00005 2.05308 R3 2.53095 0.00004 0.00000 0.00008 0.00008 2.53103 R4 2.05312 -0.00001 0.00000 -0.00004 -0.00004 2.05308 R5 2.05032 0.00001 0.00000 0.00003 0.00003 2.05036 R6 2.53107 -0.00004 0.00000 -0.00004 -0.00004 2.53103 R7 2.05808 -0.00003 0.00000 -0.00010 -0.00010 2.05798 R8 2.78018 -0.00002 0.00000 -0.00009 -0.00009 2.78008 R9 2.05788 0.00003 0.00000 0.00010 0.00010 2.05798 A1 2.03182 0.00001 0.00000 0.00011 0.00011 2.03194 A2 2.11364 0.00002 0.00000 0.00012 0.00012 2.11376 A3 2.13773 -0.00003 0.00000 -0.00023 -0.00023 2.13749 A4 2.03197 0.00000 0.00000 -0.00004 -0.00004 2.03194 A5 2.13736 0.00001 0.00000 0.00013 0.00013 2.13749 A6 2.11385 -0.00001 0.00000 -0.00010 -0.00010 2.11376 A7 2.05733 -0.00002 0.00000 -0.00022 -0.00022 2.05711 A8 2.22094 -0.00002 0.00000 -0.00006 -0.00006 2.22089 A9 2.00492 0.00004 0.00000 0.00027 0.00027 2.00519 A10 2.22096 -0.00001 0.00000 -0.00007 -0.00007 2.22089 A11 2.05717 0.00000 0.00000 -0.00006 -0.00006 2.05711 A12 2.00506 0.00002 0.00000 0.00013 0.00013 2.00519 D1 -3.14157 0.00000 0.00000 0.00011 0.00011 -3.14147 D2 0.00013 0.00000 0.00000 0.00016 0.00016 0.00029 D3 0.00011 0.00000 0.00000 0.00012 0.00012 0.00023 D4 -3.14137 0.00000 0.00000 0.00017 0.00017 -3.14120 D5 -3.14141 0.00000 0.00000 0.00021 0.00021 -3.14120 D6 0.00010 0.00000 0.00000 0.00013 0.00013 0.00023 D7 0.00013 0.00000 0.00000 0.00016 0.00016 0.00029 D8 -3.14154 0.00000 0.00000 0.00008 0.00008 -3.14147 D9 0.00125 0.00000 0.00000 0.00122 0.00122 0.00247 D10 -3.14045 0.00000 0.00000 0.00117 0.00117 -3.13928 D11 -3.14042 0.00000 0.00000 0.00114 0.00114 -3.13928 D12 0.00107 0.00000 0.00000 0.00109 0.00109 0.00216 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.002051 0.001800 NO RMS Displacement 0.000686 0.001200 YES Predicted change in Energy=-4.364918D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-294|Freq|RB3LYP|6-31G(d,p)|C4H6|SJH115|17-F eb-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d,p) Freq||Title Card Required||0,1|C,-0.6244356923,2.9216796881,0.0 001044114|H,0.3668653896,3.3628450029,-0.0003252781|H,-1.4616038037,3. 6141032946,0.0011425475|C,-3.2989963935,1.3688751471,-0.0003164838|H,- 3.4848990174,2.4393181806,-0.0009685291|H,-4.1736876176,0.7269216975,0 .0000967048|C,-2.0625481413,0.8539506573,-0.0000859971|H,-1.9625802283 ,-0.2305392924,0.0004067715|C,-0.7902463631,1.5926622172,-0.0005186795 |H,0.1020285275,0.968380797,-0.0013498677||Version=EM64W-G09RevD.01|St ate=1-A|HF=-155.9954907|RMSD=1.179e-009|RMSF=2.661e-005|ZeroPoint=0.08 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Job cpu time: 0 days 0 hours 1 minutes 26.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Feb 17 17:25:36 2018.