Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/87981/Gau-27045.inp" -scrdir="/home/scan-user-1/run/87981/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 27046. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 12-Feb-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6500491.cx1b/rwf -------------------------------------------------- # rb3lyp/6-31g(d) pop=(nbo,full) geom=connectivity -------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 99/5=1,9=1/99; ------------- Effectivly 0K ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.44694 1.43716 0.48958 C -1.32288 0.70361 -0.28981 H -0.12641 1.06849 1.45729 H -0.39406 2.51752 0.37882 H -1.87073 1.21341 -1.08107 C -1.3229 -0.70358 -0.28982 C -0.44698 -1.43716 0.48958 H -1.87075 -1.21337 -1.08108 H -0.39412 -2.51752 0.37882 H -0.12644 -1.0685 1.45729 C 1.57682 -0.693 -0.22732 C 1.57682 0.69297 -0.22732 H 2.07568 -1.23591 0.57042 H 1.47374 -1.23596 -1.16008 H 1.47374 1.23593 -1.16009 H 2.07568 1.23589 0.57041 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.446937 1.437159 0.489578 2 6 0 -1.322882 0.703608 -0.289813 3 1 0 -0.126414 1.068488 1.457292 4 1 0 -0.394061 2.517518 0.378824 5 1 0 -1.870726 1.213411 -1.081072 6 6 0 -1.322896 -0.703582 -0.289818 7 6 0 -0.446976 -1.437159 0.489576 8 1 0 -1.870748 -1.213370 -1.081081 9 1 0 -0.394119 -2.517518 0.378815 10 1 0 -0.126439 -1.068497 1.457287 11 6 0 1.576820 -0.692998 -0.227321 12 6 0 1.576817 0.692974 -0.227324 13 1 0 2.075679 -1.235913 0.570423 14 1 0 1.473736 -1.235957 -1.160081 15 1 0 1.473739 1.235925 -1.160089 16 1 0 2.075682 1.235894 0.570413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383050 0.000000 3 H 1.084031 2.148732 0.000000 4 H 1.087308 2.144774 1.826038 0.000000 5 H 2.131708 1.089093 3.083329 2.452046 0.000000 6 C 2.440806 1.407190 2.761194 3.418377 2.145009 7 C 2.874318 2.440808 2.705088 3.956581 3.394042 8 H 3.394041 2.145010 3.833134 4.269830 2.426781 9 H 3.956580 3.418379 3.754227 5.035036 4.269832 10 H 2.705086 2.761194 2.136985 3.754225 3.833133 11 C 3.024418 3.219112 2.973510 3.815652 4.030987 12 C 2.272298 2.900392 2.424858 2.753314 3.589609 13 H 3.676335 4.006490 3.308476 4.497174 4.929578 14 H 3.681835 3.512884 3.836872 4.466035 4.146212 15 H 2.539861 2.976883 3.072329 2.738505 3.345474 16 H 2.531926 3.545921 2.379875 2.789067 4.278089 6 7 8 9 10 6 C 0.000000 7 C 1.383050 0.000000 8 H 1.089093 2.131706 0.000000 9 H 2.144775 1.087307 2.452046 0.000000 10 H 2.148732 1.084030 3.083328 1.826038 0.000000 11 C 2.900409 2.272326 3.589626 2.753339 2.424870 12 C 3.219101 3.024426 4.030974 3.815659 2.973512 13 H 3.545942 2.531961 4.278114 2.789109 2.379891 14 H 2.976900 2.539879 3.345493 2.738518 3.072331 15 H 3.512866 3.681836 4.146189 4.466033 3.836872 16 H 4.006482 3.676350 4.929568 4.497191 3.308489 11 12 13 14 15 11 C 0.000000 12 C 1.385972 0.000000 13 H 1.086284 2.146129 0.000000 14 H 1.084192 2.145096 1.832206 0.000000 15 H 2.145093 1.084192 3.076847 2.471882 0.000000 16 H 2.146128 1.086284 2.471807 3.076848 1.832204 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.446938 -1.437159 0.489578 2 6 0 1.322882 -0.703608 -0.289813 3 1 0 0.126415 -1.068488 1.457292 4 1 0 0.394062 -2.517518 0.378824 5 1 0 1.870727 -1.213410 -1.081072 6 6 0 1.322896 0.703582 -0.289818 7 6 0 0.446975 1.437159 0.489576 8 1 0 1.870748 1.213371 -1.081081 9 1 0 0.394118 2.517518 0.378815 10 1 0 0.126439 1.068497 1.457287 11 6 0 -1.576820 0.692997 -0.227321 12 6 0 -1.576817 -0.692975 -0.227324 13 1 0 -2.075679 1.235912 0.570423 14 1 0 -1.473736 1.235956 -1.160081 15 1 0 -1.473738 -1.235926 -1.160089 16 1 0 -2.075681 -1.235895 0.570413 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3406275 3.4575614 2.2552154 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9770475880 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 110 RedAO= T EigKep= 2.28D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=19627039. 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) = -234.543896555 A.U. after 13 cycles NFock= 13 Conv=0.88D-08 -V/T= 2.0103 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18530 -10.18528 -10.18098 -10.18039 -10.17571 Alpha occ. eigenvalues -- -10.17520 -0.80026 -0.73934 -0.71079 -0.61714 Alpha occ. eigenvalues -- -0.57583 -0.51483 -0.48498 -0.45843 -0.42156 Alpha occ. eigenvalues -- -0.40126 -0.39988 -0.36126 -0.35003 -0.33747 Alpha occ. eigenvalues -- -0.33507 -0.22107 -0.21896 Alpha virt. eigenvalues -- -0.00861 0.01958 0.09611 0.10980 0.12510 Alpha virt. eigenvalues -- 0.14390 0.14673 0.15217 0.17257 0.20355 Alpha virt. eigenvalues -- 0.20553 0.23971 0.25000 0.29348 0.32427 Alpha virt. eigenvalues -- 0.36491 0.43180 0.46599 0.50500 0.52396 Alpha virt. eigenvalues -- 0.55563 0.57716 0.58425 0.61579 0.62707 Alpha virt. eigenvalues -- 0.64310 0.65789 0.67237 0.67545 0.73023 Alpha virt. eigenvalues -- 0.74530 0.82097 0.85458 0.86436 0.86462 Alpha virt. eigenvalues -- 0.86720 0.88481 0.89383 0.93855 0.95403 Alpha virt. eigenvalues -- 0.96127 0.98967 1.00751 1.05957 1.07025 Alpha virt. eigenvalues -- 1.11169 1.16089 1.23212 1.28857 1.38666 Alpha virt. eigenvalues -- 1.39799 1.49549 1.52970 1.60925 1.61222 Alpha virt. eigenvalues -- 1.73966 1.76516 1.82978 1.92163 1.93228 Alpha virt. eigenvalues -- 1.96088 1.97569 1.99291 2.03555 2.05343 Alpha virt. eigenvalues -- 2.09033 2.13046 2.19532 2.19766 2.25199 Alpha virt. eigenvalues -- 2.27790 2.27835 2.43193 2.52855 2.57664 Alpha virt. eigenvalues -- 2.60459 2.60926 2.67136 2.70071 2.87020 Alpha virt. eigenvalues -- 3.05003 4.12012 4.22894 4.27926 4.28734 Alpha virt. eigenvalues -- 4.43248 4.53695 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18530 -10.18528 -10.18098 -10.18039 -10.17571 1 1 C 1S 0.71415 0.68923 -0.00015 0.00018 -0.02232 2 2S 0.03614 0.03433 -0.00042 0.00065 -0.00141 3 2PX -0.00024 -0.00010 0.00003 0.00000 -0.00021 4 2PY 0.00024 0.00000 -0.00007 0.00006 -0.00012 5 2PZ -0.00001 -0.00006 0.00002 0.00002 0.00014 6 3S -0.01466 -0.01044 0.00173 -0.00309 0.00303 7 3PX 0.00018 0.00004 -0.00078 0.00083 0.00093 8 3PY -0.00250 -0.00033 0.00063 -0.00113 0.00076 9 3PZ 0.00059 0.00052 -0.00021 0.00040 -0.00067 10 4XX -0.00650 -0.00650 0.00001 -0.00001 0.00005 11 4YY -0.00631 -0.00630 -0.00014 0.00018 0.00015 12 4ZZ -0.00639 -0.00635 -0.00012 0.00016 0.00010 13 4XY 0.00013 0.00012 -0.00008 0.00012 -0.00003 14 4XZ -0.00012 -0.00018 0.00004 -0.00005 0.00008 15 4YZ 0.00004 0.00000 -0.00005 0.00007 0.00004 16 2 C 1S 0.02147 0.02168 -0.00074 0.00027 0.70151 17 2S 0.00077 0.00070 -0.00011 0.00006 0.03470 18 2PX 0.00009 0.00015 0.00010 -0.00006 -0.00018 19 2PY 0.00017 0.00010 0.00000 -0.00001 -0.00020 20 2PZ -0.00016 -0.00019 0.00003 0.00001 -0.00003 21 3S 0.00528 0.00282 0.00007 0.00085 -0.00757 22 3PX -0.00222 -0.00093 0.00010 -0.00054 0.00072 23 3PY -0.00067 -0.00066 -0.00010 0.00013 0.00085 24 3PZ 0.00203 0.00081 -0.00019 0.00043 -0.00032 25 4XX -0.00032 -0.00034 -0.00007 0.00004 -0.00675 26 4YY -0.00043 -0.00032 -0.00005 0.00006 -0.00677 27 4ZZ -0.00034 -0.00036 -0.00009 0.00004 -0.00670 28 4XY -0.00007 -0.00009 0.00001 0.00001 0.00004 29 4XZ 0.00008 0.00004 0.00002 0.00000 -0.00011 30 4YZ 0.00009 0.00008 -0.00005 0.00005 -0.00001 31 3 H 1S 0.00018 -0.00010 -0.00016 0.00023 -0.00006 32 2S 0.00266 0.00158 -0.00021 0.00029 -0.00003 33 4 H 1S -0.00017 -0.00015 -0.00003 0.00003 -0.00004 34 2S 0.00129 0.00184 0.00002 0.00005 0.00005 35 5 H 1S -0.00003 -0.00008 0.00002 0.00000 -0.00028 36 2S 0.00039 0.00022 -0.00022 0.00024 0.00143 37 6 C 1S -0.02070 0.02242 -0.00074 -0.00027 0.70157 38 2S -0.00075 0.00072 -0.00011 -0.00006 0.03471 39 2PX -0.00009 0.00015 0.00010 0.00006 -0.00018 40 2PY 0.00017 -0.00011 0.00000 -0.00001 0.00020 41 2PZ 0.00015 -0.00020 0.00003 -0.00001 -0.00003 42 3S -0.00518 0.00301 0.00008 -0.00085 -0.00757 43 3PX 0.00218 -0.00101 0.00010 0.00054 0.00072 44 3PY -0.00065 0.00068 0.00010 0.00013 -0.00085 45 3PZ -0.00200 0.00089 -0.00019 -0.00043 -0.00032 46 4XX 0.00030 -0.00035 -0.00007 -0.00004 -0.00675 47 4YY 0.00042 -0.00033 -0.00005 -0.00006 -0.00677 48 4ZZ 0.00033 -0.00037 -0.00009 -0.00004 -0.00670 49 4XY -0.00006 0.00009 -0.00001 0.00001 -0.00004 50 4XZ -0.00008 0.00004 0.00002 0.00000 -0.00011 51 4YZ 0.00009 -0.00008 0.00005 0.00005 0.00001 52 7 C 1S -0.68940 0.71398 -0.00015 -0.00018 -0.02232 53 2S -0.03491 0.03559 -0.00042 -0.00065 -0.00141 54 2PX 0.00023 -0.00010 0.00003 0.00000 -0.00021 55 2PY 0.00024 -0.00001 0.00007 0.00006 0.00012 56 2PZ 0.00001 -0.00006 0.00002 -0.00002 0.00014 57 3S 0.01429 -0.01095 0.00173 0.00309 0.00303 58 3PX -0.00018 0.00004 -0.00078 -0.00083 0.00093 59 3PY -0.00249 0.00042 -0.00063 -0.00113 -0.00076 60 3PZ -0.00057 0.00054 -0.00021 -0.00040 -0.00067 61 4XX 0.00626 -0.00672 0.00001 0.00001 0.00005 62 4YY 0.00608 -0.00652 -0.00014 -0.00018 0.00015 63 4ZZ 0.00616 -0.00657 -0.00012 -0.00016 0.00010 64 4XY 0.00013 -0.00013 0.00008 0.00012 0.00003 65 4XZ 0.00011 -0.00018 0.00004 0.00005 0.00008 66 4YZ 0.00004 0.00000 0.00005 0.00007 -0.00004 67 8 H 1S 0.00002 -0.00009 0.00002 0.00000 -0.00028 68 2S -0.00038 0.00024 -0.00022 -0.00024 0.00143 69 9 H 1S 0.00017 -0.00016 -0.00003 -0.00003 -0.00004 70 2S -0.00123 0.00189 0.00002 -0.00005 0.00005 71 10 H 1S -0.00018 -0.00010 -0.00016 -0.00023 -0.00006 72 2S -0.00260 0.00167 -0.00021 -0.00029 -0.00003 73 11 C 1S 0.00008 0.00000 0.70184 0.70241 0.00068 74 2S 0.00071 -0.00043 0.03471 0.03553 -0.00005 75 2PX 0.00005 -0.00002 0.00018 0.00020 -0.00016 76 2PY 0.00008 -0.00002 0.00027 -0.00025 0.00004 77 2PZ -0.00001 0.00000 0.00009 0.00010 0.00006 78 3S -0.00383 0.00182 -0.00791 -0.01598 0.00013 79 3PX -0.00169 0.00064 -0.00044 -0.00101 0.00037 80 3PY -0.00006 0.00054 -0.00108 0.00230 -0.00014 81 3PZ -0.00045 0.00022 -0.00016 -0.00044 -0.00029 82 4XX -0.00001 0.00002 -0.00670 -0.00648 -0.00008 83 4YY 0.00023 -0.00012 -0.00656 -0.00589 -0.00007 84 4ZZ 0.00016 -0.00015 -0.00650 -0.00625 -0.00012 85 4XY -0.00001 0.00009 -0.00008 0.00001 0.00001 86 4XZ -0.00008 0.00006 -0.00009 -0.00010 -0.00001 87 4YZ 0.00001 0.00002 -0.00003 0.00000 -0.00004 88 12 C 1S -0.00008 0.00001 0.70210 -0.70215 0.00067 89 2S -0.00073 -0.00040 0.03472 -0.03551 -0.00005 90 2PX -0.00005 -0.00002 0.00018 -0.00020 -0.00016 91 2PY 0.00008 0.00001 -0.00027 -0.00026 -0.00004 92 2PZ 0.00001 0.00000 0.00009 -0.00010 0.00006 93 3S 0.00389 0.00168 -0.00792 0.01598 0.00013 94 3PX 0.00171 0.00058 -0.00044 0.00101 0.00037 95 3PY -0.00008 -0.00054 0.00108 0.00230 0.00014 96 3PZ 0.00045 0.00021 -0.00016 0.00044 -0.00029 97 4XX 0.00001 0.00002 -0.00670 0.00648 -0.00008 98 4YY -0.00024 -0.00012 -0.00656 0.00588 -0.00007 99 4ZZ -0.00017 -0.00014 -0.00650 0.00625 -0.00012 100 4XY -0.00001 -0.00009 0.00008 0.00001 -0.00001 101 4XZ 0.00008 0.00005 -0.00009 0.00010 -0.00001 102 4YZ 0.00001 -0.00002 0.00003 0.00000 0.00004 103 13 H 1S 0.00019 -0.00009 -0.00018 0.00006 0.00003 104 2S 0.00034 -0.00036 0.00190 0.00190 0.00031 105 14 H 1S 0.00028 -0.00014 -0.00016 0.00005 -0.00011 106 2S 0.00023 -0.00018 0.00187 0.00182 -0.00006 107 15 H 1S -0.00028 -0.00013 -0.00016 -0.00005 -0.00011 108 2S -0.00024 -0.00018 0.00187 -0.00182 -0.00006 109 16 H 1S -0.00019 -0.00008 -0.00018 -0.00006 0.00003 110 2S -0.00036 -0.00035 0.00190 -0.00190 0.00031 6 7 8 9 10 O O O O O Eigenvalues -- -10.17520 -0.80026 -0.73934 -0.71079 -0.61714 1 1 C 1S -0.02134 -0.08946 0.01303 -0.12989 -0.10559 2 2S -0.00122 0.16889 -0.02580 0.25187 0.20957 3 2PX -0.00014 0.03878 -0.03402 0.04391 -0.02456 4 2PY -0.00008 0.04433 -0.01086 0.00918 -0.04440 5 2PZ 0.00009 -0.02993 0.01186 -0.02709 0.05889 6 3S 0.00449 0.13540 -0.01872 0.22827 0.19632 7 3PX 0.00096 0.00221 -0.00886 0.00242 -0.01351 8 3PY 0.00145 0.01392 -0.00222 0.00111 -0.01589 9 3PZ -0.00061 -0.00216 0.00057 0.00186 0.01917 10 4XX -0.00002 -0.00415 0.00124 -0.00657 -0.00921 11 4YY 0.00004 0.00148 -0.00058 0.00059 0.00260 12 4ZZ 0.00008 -0.00134 -0.00005 -0.00113 -0.00082 13 4XY -0.00005 0.00441 -0.00300 0.00357 -0.00212 14 4XZ 0.00017 -0.00660 0.00251 -0.00810 -0.00290 15 4YZ 0.00007 -0.00183 0.00102 0.00086 0.00706 16 2 C 1S 0.70189 -0.12636 0.04942 -0.08114 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-0.03038 37 6 C 1S -0.70182 -0.12635 0.04942 0.08114 0.07624 38 2S -0.03539 0.24453 -0.09685 -0.16249 -0.15309 39 2PX 0.00022 -0.03908 -0.00092 0.04918 -0.07911 40 2PY 0.00028 -0.03925 0.02176 -0.10312 0.12681 41 2PZ -0.00005 0.02589 -0.00237 -0.03777 0.09442 42 3S 0.01589 0.15800 -0.06827 -0.10103 -0.13316 43 3PX -0.00203 0.00114 -0.00250 -0.00571 -0.02310 44 3PY -0.00263 -0.00252 0.00330 -0.03162 0.02602 45 3PZ 0.00151 -0.00468 0.00174 0.01159 0.02996 46 4XX 0.00649 -0.00667 0.00413 0.00066 0.00742 47 4YY 0.00607 0.00486 -0.00226 0.00732 -0.00452 48 4ZZ 0.00641 -0.00540 0.00213 -0.00042 0.00469 49 4XY 0.00015 -0.00065 0.00004 0.00480 -0.00405 50 4XZ 0.00015 -0.00806 0.00276 0.00813 0.00050 51 4YZ -0.00007 -0.00033 0.00056 -0.00288 0.00453 52 7 C 1S 0.02134 -0.08946 0.01304 0.12989 -0.10559 53 2S 0.00122 0.16888 -0.02580 -0.25187 0.20957 54 2PX 0.00014 0.03878 -0.03402 -0.04391 -0.02456 55 2PY -0.00008 -0.04433 0.01086 0.00919 0.04440 56 2PZ -0.00009 -0.02993 0.01186 0.02709 0.05889 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0.09101 58 3PX -0.02235 -0.05886 -0.61434 -0.29960 -0.04075 59 3PY 0.13964 -0.50652 0.01382 0.66069 0.13685 60 3PZ -0.12736 -0.05014 0.64849 0.13350 0.03854 61 4XX -0.01927 -0.04562 0.00224 -0.16348 -0.37289 62 4YY -0.06201 0.05748 -0.16177 0.39569 -0.40967 63 4ZZ 0.12735 0.07445 0.16359 -0.22903 -0.38739 64 4XY 0.06862 -0.05649 0.37509 0.09595 -0.05178 65 4XZ 0.03294 -0.05982 0.16087 0.40353 -0.04829 66 4YZ -0.00636 0.01626 -0.34369 -0.08887 0.04328 67 8 H 1S -0.05143 0.05740 -0.02311 0.31177 0.10591 68 2S 0.11531 -0.17264 -0.02972 0.03852 -0.20671 69 9 H 1S 0.01072 -0.04840 0.13295 -0.20725 0.04568 70 2S -0.04470 0.13744 0.00627 -0.06616 -0.13515 71 10 H 1S -0.00609 -0.15302 -0.19077 0.22347 0.06494 72 2S 0.04099 -0.13926 -0.16585 -0.00281 -0.07582 73 11 C 1S -0.01984 -0.06231 0.00552 -0.00609 -0.18026 74 2S 0.13071 0.23730 0.11151 -0.02050 1.18043 75 2PX 0.03284 -0.01537 0.00987 0.02533 0.00852 76 2PY -0.19391 -0.57294 0.02768 -0.00555 -0.05950 77 2PZ -0.05308 0.03156 0.03324 -0.01968 -0.01301 78 3S 0.42451 1.65279 -0.40468 0.29631 0.57114 79 3PX -0.30059 0.01721 -0.00324 -0.07383 -0.04833 80 3PY -0.32874 -1.21010 0.15673 -0.14686 0.08897 81 3PZ 0.65097 -0.39440 -0.31937 0.24860 0.04853 82 4XX -0.05030 -0.57807 0.00262 0.00302 -0.70958 83 4YY 0.31794 0.98890 -0.06163 0.01808 -0.66132 84 4ZZ -0.30596 -0.46377 0.01082 -0.02883 -0.70315 85 4XY -0.22735 0.06556 0.06680 -0.00858 -0.00020 86 4XZ -0.15596 0.02886 0.00483 0.00794 0.01002 87 4YZ 0.78170 -0.25467 -0.13148 0.03261 0.01578 88 12 C 1S 0.01984 0.06231 -0.00552 0.00609 -0.18026 89 2S -0.13071 -0.23731 -0.11151 0.02050 1.18043 90 2PX -0.03284 0.01537 -0.00987 -0.02533 0.00852 91 2PY -0.19391 -0.57294 0.02768 -0.00555 0.05950 92 2PZ 0.05308 -0.03156 -0.03324 0.01968 -0.01301 93 3S -0.42452 -1.65277 0.40468 -0.29631 0.57114 94 3PX 0.30059 -0.01720 0.00325 0.07383 -0.04834 95 3PY -0.32874 -1.21011 0.15673 -0.14686 -0.08897 96 3PZ -0.65097 0.39440 0.31938 -0.24860 0.04854 97 4XX 0.05030 0.57808 -0.00262 -0.00302 -0.70958 98 4YY -0.31795 -0.98889 0.06163 -0.01808 -0.66133 99 4ZZ 0.30597 0.46377 -0.01083 0.02883 -0.70316 100 4XY -0.22735 0.06556 0.06680 -0.00859 0.00020 101 4XZ 0.15596 -0.02886 -0.00483 -0.00794 0.01002 102 4YZ 0.78170 -0.25468 -0.13148 0.03261 -0.01578 103 13 H 1S -0.43113 0.20284 0.13619 -0.04559 0.05505 104 2S -0.07564 0.15892 0.02566 -0.10957 -0.21717 105 14 H 1S 0.50614 -0.14286 -0.08501 0.05476 0.08923 106 2S 0.08520 0.00483 -0.05968 0.07495 -0.17750 107 15 H 1S -0.50614 0.14285 0.08501 -0.05476 0.08923 108 2S -0.08519 -0.00484 0.05968 -0.07496 -0.17750 109 16 H 1S 0.43113 -0.20285 -0.13619 0.04559 0.05505 110 2S 0.07564 -0.15892 -0.02565 0.10957 -0.21718 106 107 108 109 110 V V V V V Eigenvalues -- 4.22894 4.27926 4.28734 4.43248 4.53695 1 1 C 1S 0.11599 -0.31145 -0.26841 0.11100 0.24488 2 2S -0.57649 1.80657 1.36320 -0.24669 -1.17963 3 2PX -0.03795 -0.08116 0.07479 -0.01082 0.09275 4 2PY -0.01494 -0.08414 -0.03758 0.02667 0.13654 5 2PZ 0.01926 0.09551 -0.01877 0.00466 -0.11256 6 3S -0.56145 1.76931 1.36964 -1.10053 -2.27492 7 3PX 0.18147 0.01741 -0.11958 0.23272 -0.00408 8 3PY -0.04159 0.07976 0.25052 -0.28467 -0.50957 9 3PZ 0.01690 -0.08348 0.02479 0.07958 0.06218 10 4XX 0.34592 -1.24979 -0.95009 0.26467 1.00689 11 4YY 0.42918 -1.23924 -0.97834 0.35110 0.94731 12 4ZZ 0.40831 -1.24098 -0.94734 0.33513 0.95500 13 4XY 0.01332 -0.09640 0.00606 0.04663 0.11452 14 4XZ 0.00261 0.10408 -0.06605 -0.00330 -0.15169 15 4YZ 0.03737 0.07021 -0.02980 0.02764 -0.08658 16 2 C 1S 0.15835 0.15306 -0.21635 0.07121 -0.26344 17 2S -0.96004 -0.84810 1.29511 -0.36866 1.45062 18 2PX -0.01931 -0.14125 -0.00268 -0.00858 0.13224 19 2PY -0.01979 -0.12650 -0.18940 0.06010 -0.08355 20 2PZ -0.02057 0.12105 0.02594 -0.00696 -0.11643 21 3S -0.39549 -0.95441 0.76046 -0.12700 2.64287 22 3PX 0.00863 0.17322 0.04709 -0.09692 -0.49699 23 3PY 0.02327 0.12809 0.23965 -0.08376 0.32791 24 3PZ 0.03248 -0.11476 -0.08592 0.08129 0.39733 25 4XX 0.59176 0.65563 -0.78653 0.24038 -1.03844 26 4YY 0.55062 0.57276 -1.00980 0.32358 -1.34048 27 4ZZ 0.61466 0.65689 -0.79031 0.25161 -1.04183 28 4XY -0.01550 0.10362 0.00548 -0.00106 -0.15610 29 4XZ 0.00225 -0.08940 -0.04740 0.02467 0.11756 30 4YZ 0.02718 -0.09402 -0.02745 0.02903 0.14051 31 3 H 1S -0.01556 0.06663 0.01774 0.04346 0.02574 32 2S 0.12078 -0.30398 -0.38542 0.18453 0.43392 33 4 H 1S -0.03889 0.08261 0.08587 -0.01730 -0.05461 34 2S 0.12140 -0.33909 -0.16306 0.07746 0.16654 35 5 H 1S -0.07657 -0.03445 0.06919 -0.02412 0.06370 36 2S 0.16096 0.11814 -0.16611 0.08355 -0.12654 37 6 C 1S 0.15835 0.15302 0.21637 -0.07120 0.26345 38 2S -0.96005 -0.84792 -1.29522 0.36862 -1.45062 39 2PX -0.01931 -0.14125 0.00265 0.00857 -0.13224 40 2PY 0.01979 0.12654 -0.18939 0.06010 -0.08355 41 2PZ -0.02057 0.12106 -0.02592 0.00697 0.11643 42 3S -0.39550 -0.95430 -0.76059 0.12696 -2.64286 43 3PX 0.00863 0.17322 -0.04706 0.09693 0.49699 44 3PY -0.02326 -0.12813 0.23963 -0.08376 0.32790 45 3PZ 0.03248 -0.11477 0.08590 -0.08129 -0.39734 46 4XX 0.59176 0.65551 0.78661 -0.24036 1.03844 47 4YY 0.55062 0.57263 1.00987 -0.32355 1.34049 48 4ZZ 0.61467 0.65678 0.79040 -0.25158 1.04183 49 4XY 0.01550 -0.10363 0.00546 -0.00107 -0.15609 50 4XZ 0.00225 -0.08940 0.04739 -0.02468 -0.11755 51 4YZ -0.02718 0.09402 -0.02744 0.02904 0.14051 52 7 C 1S 0.11599 -0.31149 0.26836 -0.11100 -0.24488 53 2S -0.57651 1.80678 -1.36292 0.24673 1.17962 54 2PX -0.03795 -0.08115 -0.07480 0.01082 -0.09275 55 2PY 0.01494 0.08415 -0.03756 0.02667 0.13654 56 2PZ 0.01925 0.09551 0.01878 -0.00466 0.11256 57 3S -0.56146 1.76949 -1.36934 1.10056 2.27489 58 3PX 0.18147 0.01740 0.11958 -0.23272 0.00407 59 3PY 0.04158 -0.07979 0.25051 -0.28467 -0.50957 60 3PZ 0.01690 -0.08347 -0.02480 -0.07957 -0.06217 61 4XX 0.34594 -1.24992 0.94989 -0.26469 -1.00688 62 4YY 0.42920 -1.23939 0.97814 -0.35113 -0.94731 63 4ZZ 0.40833 -1.24112 0.94714 -0.33515 -0.95500 64 4XY -0.01332 0.09640 0.00607 0.04663 0.11452 65 4XZ 0.00261 0.10406 0.06607 0.00331 0.15169 66 4YZ -0.03737 -0.07021 -0.02981 0.02764 -0.08659 67 8 H 1S -0.07657 -0.03444 -0.06920 0.02412 -0.06371 68 2S 0.16095 0.11811 0.16613 -0.08355 0.12654 69 9 H 1S -0.03889 0.08262 -0.08586 0.01731 0.05461 70 2S 0.12140 -0.33911 0.16300 -0.07746 -0.16653 71 10 H 1S -0.01556 0.06664 -0.01773 -0.04346 -0.02573 72 2S 0.12078 -0.30404 0.38537 -0.18454 -0.43392 73 11 C 1S -0.29959 -0.02222 0.08514 0.35730 0.01174 74 2S 1.69087 0.25924 -0.73612 -1.71219 0.11719 75 2PX -0.04048 -0.02330 -0.00616 0.04772 -0.01961 76 2PY -0.07403 -0.00255 -0.08253 -0.24639 0.00051 77 2PZ -0.00126 0.00351 0.01619 0.01009 0.01452 78 3S 1.21876 -0.14167 -0.06864 -2.97444 -0.39101 79 3PX 0.13616 -0.05451 0.27899 -0.33971 -0.10879 80 3PY 0.17281 -0.08355 0.00212 0.28798 -0.10687 81 3PZ -0.00117 -0.06121 -0.07011 -0.06449 -0.24516 82 4XX -1.09150 -0.14932 0.40891 1.22607 -0.04593 83 4YY -1.04560 -0.10044 0.47266 1.66412 0.03228 84 4ZZ -1.15174 -0.11209 0.37457 1.26025 -0.00088 85 4XY 0.02723 -0.02236 -0.00009 0.02345 -0.02176 86 4XZ 0.01907 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76 2PY 0.40951 77 2PZ 0.00000 0.40273 78 3S 0.00000 0.00000 0.26802 79 3PX 0.00000 0.00000 0.00000 0.15513 80 3PY 0.08401 0.00000 0.00000 0.00000 0.05865 81 3PZ 0.00000 0.09674 0.00000 0.00000 0.00000 82 4XX 0.00000 0.00000 -0.00721 0.00000 0.00000 83 4YY 0.00000 0.00000 -0.00088 0.00000 0.00000 84 4ZZ 0.00000 0.00000 0.00263 0.00000 0.00000 85 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 86 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 12 C 1S -0.00293 0.00000 -0.00033 0.00000 -0.00179 89 2S 0.04267 0.00000 0.01029 0.00000 0.02215 90 2PX 0.00000 0.00000 0.00000 0.03415 0.00000 91 2PY 0.09710 0.00000 0.03237 0.00000 0.02023 92 2PZ 0.00000 0.00431 0.00000 0.00000 0.00000 93 3S 0.03237 0.00000 0.00300 0.00000 0.01504 94 3PX 0.00000 0.00000 0.00000 0.05571 0.00000 95 3PY 0.02023 0.00000 0.01504 0.00000 0.00375 96 3PZ 0.00000 0.00486 0.00000 0.00000 0.00000 97 4XX -0.00104 0.00000 -0.00098 0.00000 -0.00080 98 4YY 0.00153 0.00000 0.00326 0.00000 0.00038 99 4ZZ -0.00131 0.00000 -0.00156 0.00000 -0.00158 100 4XY 0.00000 0.00000 0.00000 0.00142 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00228 0.00000 0.00000 0.00000 103 13 H 1S 0.02391 0.05379 0.04199 0.01133 0.01237 104 2S 0.01370 0.03389 0.02373 0.01336 0.00978 105 14 H 1S 0.02417 0.07255 0.04226 0.00033 0.01428 106 2S 0.01360 0.04452 0.02439 0.00020 0.01158 107 15 H 1S -0.00049 -0.00012 -0.00233 0.00002 -0.00270 108 2S -0.00586 -0.00184 -0.00732 -0.00020 -0.00719 109 16 H 1S -0.00050 -0.00012 -0.00284 -0.00007 -0.00314 110 2S -0.00608 -0.00198 -0.00903 0.00020 -0.00851 81 82 83 84 85 81 3PZ 0.07837 82 4XX 0.00000 0.00097 83 4YY 0.00000 0.00001 0.00063 84 4ZZ 0.00000 0.00002 -0.00011 0.00100 85 4XY 0.00000 0.00000 0.00000 0.00000 0.00077 86 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 12 C 1S 0.00000 0.00000 -0.00027 0.00000 0.00000 89 2S 0.00000 -0.00044 0.00326 -0.00059 0.00000 90 2PX 0.00000 0.00000 0.00000 0.00000 0.00213 91 2PY 0.00000 -0.00104 0.00153 -0.00131 0.00000 92 2PZ 0.00486 0.00000 0.00000 0.00000 0.00000 93 3S 0.00000 -0.00098 0.00326 -0.00156 0.00000 94 3PX 0.00000 0.00000 0.00000 0.00000 0.00142 95 3PY 0.00000 -0.00080 0.00038 -0.00158 0.00000 96 3PZ 0.00633 0.00000 0.00000 0.00000 0.00000 97 4XX 0.00000 0.00002 -0.00006 0.00001 0.00000 98 4YY 0.00000 -0.00006 0.00000 0.00000 0.00000 99 4ZZ 0.00000 0.00001 0.00000 0.00002 0.00000 100 4XY 0.00000 0.00000 0.00000 0.00000 -0.00002 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00097 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.02802 -0.00029 -0.00077 0.00124 0.00090 104 2S 0.02671 0.00051 -0.00108 0.00099 0.00017 105 14 H 1S 0.03961 -0.00087 -0.00075 0.00356 0.00003 106 2S 0.03909 -0.00119 -0.00104 0.00296 0.00002 107 15 H 1S -0.00083 0.00000 0.00004 0.00000 0.00000 108 2S -0.00283 0.00016 0.00002 0.00010 0.00001 109 16 H 1S -0.00061 0.00000 0.00003 0.00000 0.00002 110 2S -0.00306 0.00010 0.00000 0.00020 0.00010 86 87 88 89 90 86 4XZ 0.00045 87 4YZ 0.00000 0.00153 88 12 C 1S 0.00000 0.00000 2.05352 89 2S 0.00000 0.00000 -0.01341 0.31841 90 2PX 0.00000 0.00000 0.00000 0.00000 0.33457 91 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 92 2PZ 0.00000 0.00228 0.00000 0.00000 0.00000 93 3S 0.00000 0.00000 -0.03255 0.22662 0.00000 94 3PX 0.00000 0.00000 0.00000 0.00000 0.12672 95 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 96 3PZ 0.00000 0.00097 0.00000 0.00000 0.00000 97 4XX 0.00000 0.00000 -0.00094 -0.00996 0.00000 98 4YY 0.00000 0.00000 -0.00137 -0.00091 0.00000 99 4ZZ 0.00000 0.00000 -0.00154 0.00146 0.00000 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 -0.00039 0.00000 0.00000 0.00000 103 13 H 1S 0.00181 0.00240 0.00000 -0.00021 0.00000 104 2S 0.00031 0.00057 0.00020 -0.00329 0.00005 105 14 H 1S 0.00003 0.00326 0.00000 -0.00021 -0.00001 106 2S -0.00001 0.00069 0.00020 -0.00323 -0.00014 107 15 H 1S 0.00000 0.00009 -0.00203 0.03272 0.00118 108 2S 0.00000 0.00038 -0.00126 0.01755 0.00073 109 16 H 1S 0.00000 0.00007 -0.00199 0.03178 0.01969 110 2S -0.00001 0.00030 -0.00112 0.01587 0.01326 91 92 93 94 95 91 2PY 0.40951 92 2PZ 0.00000 0.40273 93 3S 0.00000 0.00000 0.26802 94 3PX 0.00000 0.00000 0.00000 0.15513 95 3PY 0.08401 0.00000 0.00000 0.00000 0.05865 96 3PZ 0.00000 0.09674 0.00000 0.00000 0.00000 97 4XX 0.00000 0.00000 -0.00721 0.00000 0.00000 98 4YY 0.00000 0.00000 -0.00088 0.00000 0.00000 99 4ZZ 0.00000 0.00000 0.00263 0.00000 0.00000 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S -0.00050 -0.00012 -0.00284 -0.00007 -0.00314 104 2S -0.00608 -0.00198 -0.00903 0.00020 -0.00851 105 14 H 1S -0.00049 -0.00012 -0.00233 0.00002 -0.00270 106 2S -0.00586 -0.00184 -0.00732 -0.00020 -0.00719 107 15 H 1S 0.02417 0.07255 0.04226 0.00033 0.01428 108 2S 0.01359 0.04452 0.02439 0.00020 0.01158 109 16 H 1S 0.02391 0.05379 0.04199 0.01133 0.01237 110 2S 0.01370 0.03389 0.02373 0.01336 0.00978 96 97 98 99 100 96 3PZ 0.07837 97 4XX 0.00000 0.00097 98 4YY 0.00000 0.00001 0.00063 99 4ZZ 0.00000 0.00002 -0.00011 0.00100 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00077 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S -0.00061 0.00000 0.00003 0.00000 0.00002 104 2S -0.00306 0.00010 0.00000 0.00020 0.00010 105 14 H 1S -0.00083 0.00000 0.00004 0.00000 0.00000 106 2S -0.00283 0.00016 0.00002 0.00010 0.00001 107 15 H 1S 0.03961 -0.00087 -0.00075 0.00356 0.00003 108 2S 0.03909 -0.00119 -0.00104 0.00296 0.00002 109 16 H 1S 0.02802 -0.00029 -0.00077 0.00124 0.00090 110 2S 0.02670 0.00051 -0.00108 0.00099 0.00017 101 102 103 104 105 101 4XZ 0.00045 102 4YZ 0.00000 0.00153 103 13 H 1S 0.00000 0.00007 0.21374 104 2S -0.00001 0.00030 0.10796 0.14096 105 14 H 1S 0.00000 0.00009 -0.00052 -0.00846 0.21341 106 2S 0.00000 0.00038 -0.00814 -0.02525 0.10436 107 15 H 1S 0.00003 0.00326 0.00000 0.00038 -0.00002 108 2S -0.00001 0.00069 0.00038 0.00407 -0.00114 109 16 H 1S 0.00181 0.00240 -0.00002 -0.00114 0.00000 110 2S 0.00031 0.00057 -0.00114 -0.00583 0.00038 106 107 108 109 110 106 2S 0.13119 107 15 H 1S -0.00114 0.21341 108 2S -0.00563 0.10436 0.13119 109 16 H 1S 0.00038 -0.00052 -0.00814 0.21374 110 2S 0.00407 -0.00846 -0.02525 0.10796 0.14096 Gross orbital populations: 1 1 1 C 1S 1.99218 2 2S 0.70172 3 2PX 0.60052 4 2PY 0.73018 5 2PZ 0.69992 6 3S 0.62304 7 3PX 0.37681 8 3PY 0.28784 9 3PZ 0.31370 10 4XX -0.01613 11 4YY 0.01096 12 4ZZ 0.00288 13 4XY 0.00384 14 4XZ 0.00452 15 4YZ 0.00495 16 2 C 1S 1.99185 17 2S 0.70935 18 2PX 0.64246 19 2PY 0.75040 20 2PZ 0.67932 21 3S 0.49129 22 3PX 0.32122 23 3PY 0.19554 24 3PZ 0.29033 25 4XX -0.01237 26 4YY 0.00187 27 4ZZ -0.00541 28 4XY 0.00867 29 4XZ 0.00529 30 4YZ 0.00988 31 3 H 1S 0.53075 32 2S 0.31343 33 4 H 1S 0.53023 34 2S 0.32951 35 5 H 1S 0.53357 36 2S 0.34594 37 6 C 1S 1.99185 38 2S 0.70935 39 2PX 0.64245 40 2PY 0.75040 41 2PZ 0.67932 42 3S 0.49129 43 3PX 0.32122 44 3PY 0.19554 45 3PZ 0.29033 46 4XX -0.01237 47 4YY 0.00187 48 4ZZ -0.00541 49 4XY 0.00867 50 4XZ 0.00529 51 4YZ 0.00988 52 7 C 1S 1.99218 53 2S 0.70172 54 2PX 0.60051 55 2PY 0.73019 56 2PZ 0.69993 57 3S 0.62304 58 3PX 0.37681 59 3PY 0.28784 60 3PZ 0.31370 61 4XX -0.01613 62 4YY 0.01096 63 4ZZ 0.00288 64 4XY 0.00384 65 4XZ 0.00452 66 4YZ 0.00495 67 8 H 1S 0.53357 68 2S 0.34594 69 9 H 1S 0.53023 70 2S 0.32951 71 10 H 1S 0.53075 72 2S 0.31343 73 11 C 1S 1.99209 74 2S 0.69809 75 2PX 0.57337 76 2PY 0.74480 77 2PZ 0.71320 78 3S 0.60737 79 3PX 0.41475 80 3PY 0.22767 81 3PZ 0.31603 82 4XX -0.02015 83 4YY 0.00176 84 4ZZ 0.00727 85 4XY 0.00611 86 4XZ 0.00290 87 4YZ 0.01224 88 12 C 1S 1.99209 89 2S 0.69809 90 2PX 0.57337 91 2PY 0.74480 92 2PZ 0.71320 93 3S 0.60737 94 3PX 0.41475 95 3PY 0.22767 96 3PZ 0.31603 97 4XX -0.02015 98 4YY 0.00176 99 4ZZ 0.00727 100 4XY 0.00611 101 4XZ 0.00290 102 4YZ 0.01224 103 13 H 1S 0.52920 104 2S 0.32548 105 14 H 1S 0.52903 106 2S 0.31873 107 15 H 1S 0.52903 108 2S 0.31873 109 16 H 1S 0.52920 110 2S 0.32548 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.097605 0.564559 0.370663 0.362273 -0.059614 -0.043049 2 C 0.564559 4.789076 -0.029610 -0.026902 0.369503 0.546377 3 H 0.370663 -0.029610 0.564546 -0.043173 0.005451 -0.013392 4 H 0.362273 -0.026902 -0.043173 0.573357 -0.007312 0.005469 5 H -0.059614 0.369503 0.005451 -0.007312 0.617449 -0.045299 6 C -0.043049 0.546377 -0.013392 0.005469 -0.045299 4.789072 7 C -0.030617 -0.043049 0.005835 0.000390 0.006654 0.564561 8 H 0.006654 -0.045299 -0.000012 -0.000159 -0.008005 0.369503 9 H 0.000390 0.005469 -0.000092 -0.000007 -0.000159 -0.026902 10 H 0.005835 -0.013392 0.005134 -0.000092 -0.000012 -0.029610 11 C -0.014186 -0.022206 -0.006333 0.000938 -0.000100 -0.013593 12 C 0.090586 -0.013595 -0.013427 -0.004595 0.000601 -0.022206 13 H 0.000867 0.000523 0.000433 -0.000025 0.000006 0.000309 14 H 0.000600 0.000449 -0.000001 -0.000024 -0.000006 -0.002514 15 H -0.007003 -0.002514 0.000917 -0.000780 0.000399 0.000449 16 H -0.008624 0.000309 -0.002765 0.000387 -0.000044 0.000523 7 8 9 10 11 12 1 C -0.030617 0.006654 0.000390 0.005835 -0.014186 0.090586 2 C -0.043049 -0.045299 0.005469 -0.013392 -0.022206 -0.013595 3 H 0.005835 -0.000012 -0.000092 0.005134 -0.006333 -0.013427 4 H 0.000390 -0.000159 -0.000007 -0.000092 0.000938 -0.004595 5 H 0.006654 -0.008005 -0.000159 -0.000012 -0.000100 0.000601 6 C 0.564561 0.369503 -0.026902 -0.029610 -0.013593 -0.022206 7 C 5.097602 -0.059614 0.362274 0.370663 0.090583 -0.014185 8 H -0.059614 0.617449 -0.007312 0.005451 0.000601 -0.000100 9 H 0.362274 -0.007312 0.573356 -0.043174 -0.004594 0.000937 10 H 0.370663 0.005451 -0.043174 0.564546 -0.013426 -0.006333 11 C 0.090583 0.000601 -0.004594 -0.013426 5.022953 0.570332 12 C -0.014185 -0.000100 0.000937 -0.006333 0.570332 5.022952 13 H -0.008622 -0.000044 0.000387 -0.002765 0.376827 -0.038180 14 H -0.007002 0.000399 -0.000780 0.000917 0.382179 -0.034304 15 H 0.000600 -0.000006 -0.000024 -0.000001 -0.034304 0.382179 16 H 0.000867 0.000006 -0.000025 0.000433 -0.038179 0.376826 13 14 15 16 1 C 0.000867 0.000600 -0.007003 -0.008624 2 C 0.000523 0.000449 -0.002514 0.000309 3 H 0.000433 -0.000001 0.000917 -0.002765 4 H -0.000025 -0.000024 -0.000780 0.000387 5 H 0.000006 -0.000006 0.000399 -0.000044 6 C 0.000309 -0.002514 0.000449 0.000523 7 C -0.008622 -0.007002 0.000600 0.000867 8 H -0.000044 0.000399 -0.000006 0.000006 9 H 0.000387 -0.000780 -0.000024 -0.000025 10 H -0.002765 0.000917 -0.000001 0.000433 11 C 0.376827 0.382179 -0.034304 -0.038179 12 C -0.038180 -0.034304 0.382179 0.376826 13 H 0.570625 -0.042362 0.004827 -0.008119 14 H -0.042362 0.553316 -0.007938 0.004827 15 H 0.004827 -0.007938 0.553316 -0.042362 16 H -0.008119 0.004827 -0.042362 0.570626 Mulliken charges: 1 1 C -0.336940 2 C -0.079698 3 H 0.155826 4 H 0.140255 5 H 0.120489 6 C -0.079698 7 C -0.336939 8 H 0.120489 9 H 0.140255 10 H 0.155826 11 C -0.297490 12 C -0.297490 13 H 0.145314 14 H 0.152243 15 H 0.152243 16 H 0.145315 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.040858 2 C 0.040791 6 C 0.040791 7 C -0.040858 11 C 0.000066 12 C 0.000068 Electronic spatial extent (au): = 615.2085 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3942 Y= 0.0000 Z= 0.0064 Tot= 0.3943 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6376 YY= -35.6283 ZZ= -36.6993 XY= 0.0000 XZ= -2.5898 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9826 YY= 2.0268 ZZ= 0.9557 XY= 0.0000 XZ= -2.5898 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6416 YYY= 0.0000 ZZZ= 0.1712 XYY= -1.1164 XXY= 0.0000 XXZ= -1.8800 XZZ= -1.1872 YZZ= 0.0000 YYZ= -1.1642 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.2496 YYYY= -313.5904 ZZZZ= -102.5874 XXXY= 0.0001 XXXZ= -16.8157 YYYX= 0.0003 YYYZ= 0.0000 ZZZX= -2.7283 ZZZY= 0.0000 XXYY= -122.2961 XXZZ= -82.8252 YYZZ= -71.9602 XXYZ= 0.0000 YYXZ= -4.1439 ZZXY= 0.0000 N-N= 2.239770475880D+02 E-N=-9.900784089532D+02 KE= 2.321594541592D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.185296 15.884894 2 O -10.185283 15.882252 3 O -10.180981 15.878637 4 O -10.180390 15.889376 5 O -10.175705 15.876227 6 O -10.175203 15.885937 7 O -0.800264 1.459517 8 O -0.739339 1.504243 9 O -0.710792 1.510893 10 O -0.617141 1.380735 11 O -0.575825 1.289931 12 O -0.514834 1.306493 13 O -0.484977 0.939436 14 O -0.458428 0.945727 15 O -0.421561 1.228840 16 O -0.401265 1.247969 17 O -0.399877 1.130158 18 O -0.361264 1.135876 19 O -0.350027 1.226190 20 O -0.337468 1.173989 21 O -0.335073 0.968491 22 O -0.221074 1.137878 23 O -0.218963 1.196038 24 V -0.008609 1.398253 25 V 0.019577 1.404029 26 V 0.096114 0.931749 27 V 0.109798 0.882148 28 V 0.125098 1.613566 29 V 0.143897 0.879567 30 V 0.146726 1.063317 31 V 0.152170 0.997919 32 V 0.172572 1.036828 33 V 0.203553 1.222102 34 V 0.205531 0.992442 35 V 0.239706 1.091951 36 V 0.250003 1.128369 37 V 0.293483 1.369489 38 V 0.324269 1.238377 39 V 0.364912 1.499109 40 V 0.431802 1.411279 41 V 0.465986 1.532417 42 V 0.505001 1.574763 43 V 0.523957 1.618802 44 V 0.555629 1.879812 45 V 0.577163 1.939676 46 V 0.584246 1.751275 47 V 0.615790 1.783454 48 V 0.627067 2.387925 49 V 0.643101 2.068007 50 V 0.657887 2.212090 51 V 0.672371 1.947727 52 V 0.675453 2.384803 53 V 0.730228 2.462715 54 V 0.745298 2.539867 55 V 0.820971 2.570008 56 V 0.854578 2.812873 57 V 0.864364 2.532242 58 V 0.864621 2.888853 59 V 0.867199 2.866964 60 V 0.884806 2.850006 61 V 0.893830 2.572652 62 V 0.938553 2.742473 63 V 0.954034 2.626179 64 V 0.961271 2.620549 65 V 0.989670 2.655280 66 V 1.007514 2.267100 67 V 1.059568 2.315380 68 V 1.070245 2.305864 69 V 1.111691 2.483525 70 V 1.160892 2.262653 71 V 1.232122 2.332327 72 V 1.288570 2.253164 73 V 1.386659 2.461766 74 V 1.397992 2.553910 75 V 1.495486 2.678662 76 V 1.529699 2.643660 77 V 1.609255 2.800311 78 V 1.612224 2.739734 79 V 1.739658 2.933914 80 V 1.765163 2.937925 81 V 1.829778 3.012053 82 V 1.921625 3.075443 83 V 1.932284 3.255031 84 V 1.960880 3.111118 85 V 1.975694 3.274120 86 V 1.992914 3.313135 87 V 2.035549 3.415007 88 V 2.053435 3.288426 89 V 2.090331 3.447362 90 V 2.130462 3.536785 91 V 2.195320 3.547713 92 V 2.197664 3.484736 93 V 2.251992 3.599066 94 V 2.277897 3.511887 95 V 2.278354 3.519875 96 V 2.431934 3.691535 97 V 2.528550 4.114853 98 V 2.576644 4.024820 99 V 2.604594 4.395164 100 V 2.609264 3.964481 101 V 2.671363 4.158531 102 V 2.700712 4.543899 103 V 2.870198 4.727210 104 V 3.050033 4.809394 105 V 4.120117 10.153694 106 V 4.228942 10.370345 107 V 4.279256 10.129229 108 V 4.287337 10.294524 109 V 4.432480 10.396241 110 V 4.536948 10.242975 Total kinetic energy from orbitals= 2.321594541592D+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: Effectivly 0K Storage needed: 37194 in NPA, 49001 in NBO (1703934592 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99920 -10.05320 2 C 1 S Val( 2S) 1.07268 -0.22664 3 C 1 S Ryd( 3S) 0.00137 1.22178 4 C 1 S Ryd( 4S) 0.00004 4.28399 5 C 1 px Val( 2p) 1.00941 -0.07658 6 C 1 px Ryd( 3p) 0.00384 0.67352 7 C 1 py Val( 2p) 1.18830 -0.05297 8 C 1 py Ryd( 3p) 0.00354 0.88661 9 C 1 pz Val( 2p) 1.14566 -0.06078 10 C 1 pz Ryd( 3p) 0.00228 0.68333 11 C 1 dxy Ryd( 3d) 0.00032 2.01945 12 C 1 dxz Ryd( 3d) 0.00040 2.12760 13 C 1 dyz Ryd( 3d) 0.00046 2.05703 14 C 1 dx2y2 Ryd( 3d) 0.00094 2.12241 15 C 1 dz2 Ryd( 3d) 0.00090 2.10234 16 C 2 S Cor( 1S) 1.99904 -10.02735 17 C 2 S Val( 2S) 0.96332 -0.16183 18 C 2 S Ryd( 3S) 0.00087 1.09457 19 C 2 S Ryd( 4S) 0.00004 4.14568 20 C 2 px Val( 2p) 1.06755 -0.06583 21 C 2 px Ryd( 3p) 0.00308 0.75374 22 C 2 py Val( 2p) 1.09308 -0.02429 23 C 2 py Ryd( 3p) 0.00399 0.75091 24 C 2 pz Val( 2p) 1.12046 -0.05981 25 C 2 pz Ryd( 3p) 0.00378 0.88080 26 C 2 dxy Ryd( 3d) 0.00058 2.15382 27 C 2 dxz Ryd( 3d) 0.00051 2.22235 28 C 2 dyz Ryd( 3d) 0.00070 2.18712 29 C 2 dx2y2 Ryd( 3d) 0.00055 2.26920 30 C 2 dz2 Ryd( 3d) 0.00044 2.02887 31 H 3 S Val( 1S) 0.77139 0.09655 32 H 3 S Ryd( 2S) 0.00089 0.69506 33 H 4 S Val( 1S) 0.76794 0.10037 34 H 4 S Ryd( 2S) 0.00067 0.61436 35 H 5 S Val( 1S) 0.77085 0.10125 36 H 5 S Ryd( 2S) 0.00103 0.59484 37 C 6 S Cor( 1S) 1.99904 -10.02735 38 C 6 S Val( 2S) 0.96332 -0.16183 39 C 6 S Ryd( 3S) 0.00087 1.09456 40 C 6 S Ryd( 4S) 0.00004 4.14568 41 C 6 px Val( 2p) 1.06755 -0.06583 42 C 6 px Ryd( 3p) 0.00308 0.75374 43 C 6 py Val( 2p) 1.09308 -0.02429 44 C 6 py Ryd( 3p) 0.00399 0.75091 45 C 6 pz Val( 2p) 1.12046 -0.05981 46 C 6 pz Ryd( 3p) 0.00378 0.88080 47 C 6 dxy Ryd( 3d) 0.00058 2.15382 48 C 6 dxz Ryd( 3d) 0.00051 2.22234 49 C 6 dyz Ryd( 3d) 0.00070 2.18712 50 C 6 dx2y2 Ryd( 3d) 0.00055 2.26920 51 C 6 dz2 Ryd( 3d) 0.00044 2.02887 52 C 7 S Cor( 1S) 1.99920 -10.05320 53 C 7 S Val( 2S) 1.07268 -0.22664 54 C 7 S Ryd( 3S) 0.00137 1.22177 55 C 7 S Ryd( 4S) 0.00004 4.28399 56 C 7 px Val( 2p) 1.00941 -0.07658 57 C 7 px Ryd( 3p) 0.00384 0.67353 58 C 7 py Val( 2p) 1.18830 -0.05297 59 C 7 py Ryd( 3p) 0.00354 0.88661 60 C 7 pz Val( 2p) 1.14566 -0.06078 61 C 7 pz Ryd( 3p) 0.00228 0.68333 62 C 7 dxy Ryd( 3d) 0.00032 2.01944 63 C 7 dxz Ryd( 3d) 0.00040 2.12760 64 C 7 dyz Ryd( 3d) 0.00046 2.05704 65 C 7 dx2y2 Ryd( 3d) 0.00094 2.12241 66 C 7 dz2 Ryd( 3d) 0.00090 2.10234 67 H 8 S Val( 1S) 0.77085 0.10125 68 H 8 S Ryd( 2S) 0.00103 0.59484 69 H 9 S Val( 1S) 0.76794 0.10037 70 H 9 S Ryd( 2S) 0.00067 0.61436 71 H 10 S Val( 1S) 0.77139 0.09655 72 H 10 S Ryd( 2S) 0.00089 0.69506 73 C 11 S Cor( 1S) 1.99915 -10.04932 74 C 11 S Val( 2S) 1.07812 -0.23335 75 C 11 S Ryd( 3S) 0.00208 1.18502 76 C 11 S Ryd( 4S) 0.00004 4.26317 77 C 11 px Val( 2p) 1.02775 -0.08020 78 C 11 px Ryd( 3p) 0.00323 0.72547 79 C 11 py Val( 2p) 1.13053 -0.05032 80 C 11 py Ryd( 3p) 0.00363 0.59504 81 C 11 pz Val( 2p) 1.21213 -0.05262 82 C 11 pz Ryd( 3p) 0.00335 0.88037 83 C 11 dxy Ryd( 3d) 0.00067 1.97772 84 C 11 dxz Ryd( 3d) 0.00039 1.90184 85 C 11 dyz Ryd( 3d) 0.00089 2.19975 86 C 11 dx2y2 Ryd( 3d) 0.00045 2.25318 87 C 11 dz2 Ryd( 3d) 0.00056 2.06159 88 C 12 S Cor( 1S) 1.99915 -10.04932 89 C 12 S Val( 2S) 1.07812 -0.23335 90 C 12 S Ryd( 3S) 0.00208 1.18503 91 C 12 S Ryd( 4S) 0.00004 4.26317 92 C 12 px Val( 2p) 1.02775 -0.08020 93 C 12 px Ryd( 3p) 0.00323 0.72547 94 C 12 py Val( 2p) 1.13053 -0.05032 95 C 12 py Ryd( 3p) 0.00363 0.59504 96 C 12 pz Val( 2p) 1.21213 -0.05262 97 C 12 pz Ryd( 3p) 0.00335 0.88037 98 C 12 dxy Ryd( 3d) 0.00067 1.97772 99 C 12 dxz Ryd( 3d) 0.00039 1.90184 100 C 12 dyz Ryd( 3d) 0.00089 2.19975 101 C 12 dx2y2 Ryd( 3d) 0.00045 2.25318 102 C 12 dz2 Ryd( 3d) 0.00056 2.06160 103 H 13 S Val( 1S) 0.77044 0.09868 104 H 13 S Ryd( 2S) 0.00078 0.63652 105 H 14 S Val( 1S) 0.76496 0.10928 106 H 14 S Ryd( 2S) 0.00074 0.63588 107 H 15 S Val( 1S) 0.76496 0.10928 108 H 15 S Ryd( 2S) 0.00074 0.63588 109 H 16 S Val( 1S) 0.77044 0.09868 110 H 16 S Ryd( 2S) 0.00078 0.63652 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.42935 1.99920 4.41606 0.01410 6.42935 C 2 -0.25800 1.99904 4.24442 0.01455 6.25800 H 3 0.22772 0.00000 0.77139 0.00089 0.77228 H 4 0.23140 0.00000 0.76794 0.00067 0.76860 H 5 0.22811 0.00000 0.77085 0.00103 0.77189 C 6 -0.25800 1.99904 4.24442 0.01455 6.25800 C 7 -0.42935 1.99920 4.41606 0.01410 6.42935 H 8 0.22811 0.00000 0.77085 0.00103 0.77189 H 9 0.23140 0.00000 0.76794 0.00067 0.76860 H 10 0.22772 0.00000 0.77139 0.00089 0.77228 C 11 -0.46296 1.99915 4.44853 0.01528 6.46296 C 12 -0.46296 1.99915 4.44853 0.01528 6.46296 H 13 0.22878 0.00000 0.77044 0.00078 0.77122 H 14 0.23430 0.00000 0.76496 0.00074 0.76570 H 15 0.23430 0.00000 0.76496 0.00074 0.76570 H 16 0.22879 0.00000 0.77044 0.00078 0.77121 ======================================================================= * Total * 0.00000 11.99478 33.90916 0.09606 46.00000 Natural Population -------------------------------------------------------- Core 11.99478 ( 99.9565% of 12) Valence 33.90916 ( 99.7328% of 34) Natural Minimal Basis 45.90394 ( 99.7912% of 46) Natural Rydberg Basis 0.09606 ( 0.2088% of 46) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.07)2p( 3.34)3p( 0.01) C 2 [core]2S( 0.96)2p( 3.28)3p( 0.01) H 3 1S( 0.77) H 4 1S( 0.77) H 5 1S( 0.77) C 6 [core]2S( 0.96)2p( 3.28)3p( 0.01) C 7 [core]2S( 1.07)2p( 3.34)3p( 0.01) H 8 1S( 0.77) H 9 1S( 0.77) H 10 1S( 0.77) C 11 [core]2S( 1.08)2p( 3.37)3p( 0.01) C 12 [core]2S( 1.08)2p( 3.37)3p( 0.01) H 13 1S( 0.77) H 14 1S( 0.76) H 15 1S( 0.76) H 16 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 42.82560 3.17440 6 14 0 3 3 3 0.58 2(2) 1.90 42.82560 3.17440 6 14 0 3 3 3 0.58 3(1) 1.80 42.82560 3.17440 6 14 0 3 3 3 0.58 4(2) 1.80 42.82560 3.17440 6 14 0 3 3 3 0.58 5(1) 1.70 44.97652 1.02348 6 17 0 0 0 3 0.36 6(2) 1.70 44.97652 1.02348 6 17 0 0 0 3 0.36 7(1) 1.60 44.13791 1.86209 6 16 0 1 1 3 0.54 8(2) 1.60 44.97652 1.02348 6 17 0 0 0 3 0.36 9(3) 1.60 44.13791 1.86209 6 16 0 1 1 3 0.54 10(4) 1.60 44.97652 1.02348 6 17 0 0 0 3 0.36 11(1) 1.50 44.13791 1.86209 6 16 0 1 1 3 0.54 12(2) 1.50 44.97652 1.02348 6 17 0 0 0 3 0.36 13(3) 1.50 44.56384 1.43616 6 17 0 0 0 3 0.58 14(4) 1.50 44.13791 1.86209 6 16 0 1 1 3 0.54 15(5) 1.50 44.97652 1.02348 6 17 0 0 0 3 0.36 16(1) 1.70 44.97652 1.02348 6 17 0 0 0 3 0.36 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 11.99473 ( 99.956% of 12) Valence Lewis 32.98178 ( 97.005% of 34) ================== ============================ Total Lewis 44.97652 ( 97.775% of 46) ----------------------------------------------------- Valence non-Lewis 0.96624 ( 2.101% of 46) Rydberg non-Lewis 0.05724 ( 0.124% of 46) ================== ============================ Total non-Lewis 1.02348 ( 2.225% of 46) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98789) BD ( 1) C 1 - C 2 ( 49.57%) 0.7041* C 1 s( 36.73%)p 1.72( 63.22%)d 0.00( 0.04%) 0.0002 0.6057 -0.0200 0.0027 0.5306 0.0361 0.4111 0.0021 -0.4243 -0.0205 0.0137 -0.0136 -0.0080 0.0026 -0.0023 ( 50.43%) 0.7101* C 2 s( 36.13%)p 1.77( 63.84%)d 0.00( 0.04%) -0.0001 0.6009 -0.0121 -0.0003 -0.4538 -0.0077 -0.4367 -0.0317 0.4906 0.0030 0.0106 -0.0134 -0.0085 0.0022 -0.0001 2. (1.72800) BD ( 2) C 1 - C 2 ( 48.86%) 0.6990* C 1 s( 2.32%)p42.07( 97.63%)d 0.02( 0.05%) 0.0011 0.1517 0.0140 0.0019 -0.7839 0.0342 0.2035 -0.0055 -0.5649 0.0093 -0.0068 -0.0009 -0.0109 -0.0122 0.0139 ( 51.14%) 0.7151* C 2 s( 0.01%)p99.99( 99.95%)d 2.50( 0.04%) -0.0006 -0.0120 0.0014 0.0001 -0.7839 0.0200 0.1128 -0.0016 -0.6097 0.0089 0.0001 -0.0001 0.0032 0.0127 -0.0140 3. (1.97793) BD ( 1) C 1 - H 3 ( 61.37%) 0.7834* C 1 s( 31.21%)p 2.20( 68.72%)d 0.00( 0.07%) -0.0001 0.5586 0.0119 -0.0007 -0.3158 0.0068 0.3089 -0.0236 0.7009 0.0166 -0.0030 -0.0105 0.0134 -0.0029 0.0187 ( 38.63%) 0.6215* H 3 s(100.00%) 1.0000 0.0017 4. (1.98859) BD ( 1) C 1 - H 4 ( 61.57%) 0.7847* C 1 s( 29.65%)p 2.37( 70.28%)d 0.00( 0.06%) 0.0001 -0.5446 -0.0015 0.0015 0.0468 0.0040 0.8322 0.0038 0.0885 -0.0123 0.0000 0.0015 -0.0044 0.0218 0.0120 ( 38.43%) 0.6199* H 4 s(100.00%) -1.0000 -0.0009 5. (1.97854) BD ( 1) C 2 - H 5 ( 61.47%) 0.7840* C 2 s( 28.57%)p 2.50( 71.37%)d 0.00( 0.06%) -0.0004 0.5343 0.0159 -0.0010 0.4169 -0.0037 -0.3948 0.0060 -0.6196 0.0119 -0.0085 -0.0154 0.0140 -0.0004 0.0079 ( 38.53%) 0.6207* H 5 s(100.00%) 1.0000 0.0015 6. (1.98134) BD ( 1) C 2 - C 6 ( 50.00%) 0.7071* C 2 s( 35.28%)p 1.83( 64.68%)d 0.00( 0.04%) 0.0000 0.5940 -0.0063 0.0015 0.0683 0.0192 0.7992 0.0173 0.0485 -0.0201 -0.0002 -0.0020 0.0016 -0.0168 -0.0093 ( 50.00%) 0.7071* C 6 s( 35.28%)p 1.83( 64.68%)d 0.00( 0.04%) 0.0000 0.5940 -0.0063 0.0015 0.0683 0.0192 -0.7992 -0.0173 0.0485 -0.0201 0.0002 -0.0020 -0.0016 -0.0168 -0.0093 7. (1.98789) BD ( 1) C 6 - C 7 ( 50.43%) 0.7101* C 6 s( 36.13%)p 1.77( 63.84%)d 0.00( 0.04%) -0.0001 0.6009 -0.0121 -0.0003 -0.4537 -0.0077 0.4367 0.0317 0.4906 0.0030 -0.0106 -0.0134 0.0085 0.0022 -0.0001 ( 49.57%) 0.7041* C 7 s( 36.73%)p 1.72( 63.22%)d 0.00( 0.04%) 0.0002 0.6057 -0.0200 0.0027 0.5306 0.0361 -0.4111 -0.0021 -0.4243 -0.0205 -0.0137 -0.0136 0.0080 0.0026 -0.0023 8. (1.72801) BD ( 2) C 6 - C 7 ( 51.14%) 0.7151* C 6 s( 0.01%)p99.99( 99.95%)d 2.50( 0.04%) -0.0006 -0.0120 0.0014 0.0001 -0.7839 0.0200 -0.1128 0.0016 -0.6097 0.0089 -0.0001 -0.0001 -0.0032 0.0127 -0.0140 ( 48.86%) 0.6990* C 7 s( 2.32%)p42.07( 97.63%)d 0.02( 0.05%) 0.0011 0.1517 0.0140 0.0019 -0.7839 0.0342 -0.2035 0.0055 -0.5649 0.0093 0.0068 -0.0009 0.0109 -0.0122 0.0139 9. (1.97854) BD ( 1) C 6 - H 8 ( 61.47%) 0.7840* C 6 s( 28.57%)p 2.50( 71.37%)d 0.00( 0.06%) -0.0004 0.5343 0.0159 -0.0010 0.4169 -0.0037 0.3948 -0.0060 -0.6196 0.0119 0.0085 -0.0154 -0.0140 -0.0004 0.0079 ( 38.53%) 0.6207* H 8 s(100.00%) 1.0000 0.0015 10. (1.98859) BD ( 1) C 7 - H 9 ( 61.57%) 0.7847* C 7 s( 29.65%)p 2.37( 70.28%)d 0.00( 0.06%) -0.0001 0.5446 0.0015 -0.0015 -0.0468 -0.0040 0.8322 0.0038 -0.0885 0.0123 0.0000 -0.0015 -0.0044 -0.0218 -0.0120 ( 38.43%) 0.6199* H 9 s(100.00%) 1.0000 0.0009 11. (1.97793) BD ( 1) C 7 - H 10 ( 61.37%) 0.7834* C 7 s( 31.21%)p 2.20( 68.72%)d 0.00( 0.07%) -0.0001 0.5586 0.0119 -0.0007 -0.3158 0.0068 -0.3089 0.0236 0.7009 0.0166 0.0030 -0.0105 -0.0134 -0.0029 0.0187 ( 38.63%) 0.6215* H 10 s(100.00%) 1.0000 0.0017 12. (1.99585) BD ( 1) C 11 - C 12 ( 50.00%) 0.7071* C 11 s( 37.65%)p 1.66( 62.31%)d 0.00( 0.04%) 0.0001 0.6130 -0.0263 0.0022 0.0221 -0.0081 -0.7878 -0.0422 0.0092 -0.0027 0.0002 -0.0011 -0.0002 -0.0186 -0.0087 ( 50.00%) 0.7071* C 12 s( 37.65%)p 1.66( 62.31%)d 0.00( 0.04%) 0.0001 0.6130 -0.0263 0.0022 0.0221 -0.0081 0.7878 0.0422 0.0092 -0.0027 -0.0002 -0.0011 0.0002 -0.0186 -0.0087 13. (1.74784) BD ( 2) C 11 - C 12 ( 50.00%) 0.7071* C 11 s( 1.17%)p84.73( 98.79%)d 0.04( 0.05%) 0.0006 0.1056 0.0225 0.0010 0.9317 -0.0355 0.1121 -0.0062 0.3251 -0.0137 -0.0204 0.0020 -0.0071 -0.0012 -0.0006 ( 50.00%) 0.7071* C 12 s( 1.17%)p84.73( 98.79%)d 0.04( 0.05%) 0.0006 0.1056 0.0225 0.0010 0.9317 -0.0355 -0.1121 0.0062 0.3251 -0.0137 0.0204 0.0020 0.0071 -0.0012 -0.0006 14. (1.98289) BD ( 1) C 11 - H 13 ( 61.43%) 0.7838* C 11 s( 30.41%)p 2.29( 69.53%)d 0.00( 0.06%) -0.0002 0.5514 0.0104 -0.0009 -0.3355 -0.0123 0.4261 0.0115 0.6330 -0.0112 -0.0101 -0.0163 0.0142 -0.0007 0.0081 ( 38.57%) 0.6210* H 13 s(100.00%) 1.0000 0.0012 15. (1.98454) BD ( 1) C 11 - H 14 ( 61.74%) 0.7858* C 11 s( 30.78%)p 2.25( 69.15%)d 0.00( 0.06%) -0.0002 0.5547 0.0099 -0.0008 0.1299 -0.0145 0.4263 0.0107 -0.7019 0.0000 0.0003 -0.0026 -0.0172 -0.0060 0.0168 ( 38.26%) 0.6185* H 14 s(100.00%) 1.0000 0.0012 16. (1.98454) BD ( 1) C 12 - H 15 ( 61.74%) 0.7858* C 12 s( 30.78%)p 2.25( 69.15%)d 0.00( 0.06%) 0.0002 -0.5547 -0.0099 0.0008 -0.1299 0.0145 0.4263 0.0107 0.7019 0.0000 0.0003 0.0026 -0.0172 0.0060 -0.0168 ( 38.26%) 0.6185* H 15 s(100.00%) -1.0000 -0.0012 17. (1.98289) BD ( 1) C 12 - H 16 ( 61.43%) 0.7838* C 12 s( 30.41%)p 2.29( 69.53%)d 0.00( 0.06%) 0.0002 -0.5514 -0.0104 0.0009 0.3355 0.0123 0.4261 0.0115 -0.6330 0.0112 -0.0101 0.0163 0.0142 0.0007 -0.0081 ( 38.57%) 0.6210* H 16 s(100.00%) -1.0000 -0.0012 18. (1.99918) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0000 0.0000 0.0007 0.0000 -0.0004 0.0000 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99904) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 -0.0004 0.0000 -0.0001 0.0000 -0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99904) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 -0.0004 0.0000 0.0001 0.0000 -0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99918) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0000 0.0000 0.0007 0.0000 0.0004 0.0000 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99914) CR ( 1) C 11 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0006 0.0000 0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99914) CR ( 1) C 12 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0006 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (0.00349) RY*( 1) C 1 s( 1.56%)p58.66( 91.47%)d 4.47( 6.97%) 0.0000 -0.0163 0.1238 0.0021 0.0092 0.2116 -0.0186 -0.8678 -0.0058 -0.3413 -0.0763 -0.0878 0.0685 0.1785 0.1399 25. (0.00156) RY*( 2) C 1 s( 1.88%)p50.81( 95.42%)d 1.44( 2.70%) 0.0000 -0.0181 -0.0814 0.1087 -0.0065 0.7907 -0.0265 0.3597 0.0354 -0.4444 -0.0073 -0.0474 -0.0059 -0.1031 0.1187 26. (0.00114) RY*( 3) C 1 s( 47.29%)p 1.05( 49.67%)d 0.06( 3.04%) 0.0000 -0.0166 0.6844 0.0649 0.0366 0.3923 -0.0015 -0.0589 -0.0026 0.5813 0.1060 -0.0467 0.0130 -0.1260 0.0309 27. (0.00063) RY*( 4) C 1 s( 11.53%)p 1.91( 22.06%)d 5.76( 66.42%) 0.0000 0.0011 0.3258 0.0953 0.0126 -0.3497 0.0028 0.0732 -0.0056 -0.3045 -0.0139 -0.2166 -0.1859 -0.5190 0.5596 28. (0.00008) RY*( 5) C 1 s( 3.49%)p 2.00( 6.99%)d25.68( 89.53%) 29. (0.00006) RY*( 6) C 1 s( 20.06%)p 0.45( 9.08%)d 3.53( 70.86%) 30. (0.00002) RY*( 7) C 1 s( 3.29%)p 0.28( 0.92%)d29.15( 95.80%) 31. (0.00000) RY*( 8) C 1 s( 93.00%)p 0.01( 1.12%)d 0.06( 5.87%) 32. (0.00001) RY*( 9) C 1 s( 8.18%)p 1.14( 9.35%)d10.07( 82.46%) 33. (0.00000) RY*(10) C 1 s( 9.81%)p 1.43( 14.06%)d 7.76( 76.13%) 34. (0.00491) RY*( 1) C 2 s( 0.01%)p 1.00( 93.53%)d 0.07( 6.47%) 0.0000 0.0060 0.0038 0.0033 -0.0111 -0.5003 0.0224 0.2898 0.0126 0.7747 -0.1680 -0.0753 0.1525 0.0537 0.0680 35. (0.00303) RY*( 2) C 2 s( 1.57%)p61.20( 95.84%)d 1.66( 2.59%) 0.0000 0.0024 0.1250 0.0057 -0.0128 0.4871 -0.0291 0.8478 0.0233 -0.0291 -0.0285 -0.0681 -0.0120 0.0738 0.1220 36. (0.00093) RY*( 3) C 2 s( 22.56%)p 2.42( 54.63%)d 1.01( 22.82%) 0.0000 -0.0031 0.4736 0.0358 0.0117 0.4945 0.0101 -0.3216 0.0162 0.4447 0.3383 -0.0483 0.3197 0.0617 -0.0736 37. (0.00066) RY*( 4) C 2 s( 1.76%)p16.89( 29.67%)d39.04( 68.57%) 0.0000 0.0038 0.1289 0.0306 -0.0033 -0.3665 -0.0032 0.2215 0.0049 -0.3365 0.3642 0.0696 0.5371 0.3770 -0.3430 38. (0.00020) RY*( 5) C 2 s( 64.91%)p 0.15( 9.46%)d 0.39( 25.63%) 0.0000 0.0041 0.8053 0.0254 -0.0122 -0.2292 0.0112 -0.0515 0.0088 -0.1977 -0.3700 -0.0722 -0.2444 0.1923 0.1320 39. (0.00011) RY*( 6) C 2 s( 3.52%)p 0.31( 1.10%)d27.08( 95.38%) 0.0000 -0.0006 0.1727 -0.0734 -0.0102 0.0426 -0.0200 0.0836 0.0093 -0.0398 -0.4015 0.3103 0.3150 -0.6264 -0.4523 40. (0.00004) RY*( 7) C 2 s( 80.61%)p 0.01( 0.52%)d 0.23( 18.86%) 41. (0.00001) RY*( 8) C 2 s( 7.06%)p 1.43( 10.10%)d11.73( 82.84%) 42. (0.00001) RY*( 9) C 2 s( 17.25%)p 0.06( 1.09%)d 4.73( 81.66%) 43. (0.00001) RY*(10) C 2 s( 0.76%)p 5.54( 4.23%)d99.99( 95.01%) 44. (0.00089) RY*( 1) H 3 s(100.00%) -0.0017 1.0000 45. (0.00067) RY*( 1) H 4 s(100.00%) -0.0009 1.0000 46. (0.00104) RY*( 1) H 5 s(100.00%) -0.0015 1.0000 47. (0.00491) RY*( 1) C 6 s( 0.01%)p 1.00( 93.53%)d 0.07( 6.47%) 0.0000 0.0060 0.0038 0.0033 -0.0111 -0.5004 -0.0224 -0.2898 0.0126 0.7747 0.1680 -0.0753 -0.1525 0.0537 0.0680 48. (0.00303) RY*( 2) C 6 s( 1.57%)p61.20( 95.84%)d 1.66( 2.59%) 0.0000 0.0024 0.1250 0.0057 -0.0128 0.4871 0.0291 -0.8478 0.0233 -0.0291 0.0285 -0.0681 0.0120 0.0738 0.1220 49. (0.00093) RY*( 3) C 6 s( 22.56%)p 2.42( 54.62%)d 1.01( 22.82%) 0.0000 -0.0031 0.4736 0.0358 0.0117 0.4945 -0.0101 0.3216 0.0162 0.4447 -0.3383 -0.0483 -0.3197 0.0617 -0.0737 50. (0.00066) RY*( 4) C 6 s( 1.76%)p16.91( 29.68%)d39.07( 68.56%) 0.0000 0.0038 0.1288 0.0306 -0.0033 -0.3666 0.0032 -0.2216 0.0049 -0.3366 -0.3641 0.0696 -0.5370 0.3770 -0.3430 51. (0.00020) RY*( 5) C 6 s( 64.91%)p 0.15( 9.46%)d 0.39( 25.63%) 0.0000 0.0041 0.8053 0.0254 -0.0122 -0.2292 -0.0112 0.0515 0.0088 -0.1977 0.3700 -0.0722 0.2444 0.1923 0.1320 52. (0.00011) RY*( 6) C 6 s( 3.52%)p 0.31( 1.10%)d27.09( 95.38%) 0.0000 -0.0006 0.1727 -0.0734 -0.0102 0.0426 0.0200 -0.0836 0.0093 -0.0398 0.4015 0.3103 -0.3150 -0.6264 -0.4523 53. (0.00004) RY*( 7) C 6 s( 80.61%)p 0.01( 0.52%)d 0.23( 18.86%) 54. (0.00001) RY*( 8) C 6 s( 7.06%)p 1.43( 10.10%)d11.73( 82.84%) 55. (0.00001) RY*( 9) C 6 s( 17.25%)p 0.06( 1.09%)d 4.73( 81.66%) 56. (0.00001) RY*(10) C 6 s( 0.76%)p 5.54( 4.23%)d99.99( 95.01%) 57. (0.00349) RY*( 1) C 7 s( 1.56%)p58.65( 91.47%)d 4.47( 6.97%) 0.0000 -0.0163 0.1238 0.0021 0.0092 0.2116 0.0186 0.8678 -0.0058 -0.3413 0.0763 -0.0878 -0.0685 0.1785 0.1399 58. (0.00156) RY*( 2) C 7 s( 1.88%)p50.79( 95.42%)d 1.44( 2.70%) 0.0000 -0.0181 -0.0815 0.1087 -0.0065 0.7907 0.0265 -0.3597 0.0354 -0.4445 0.0073 -0.0474 0.0059 -0.1031 0.1187 59. (0.00114) RY*( 3) C 7 s( 47.28%)p 1.05( 49.68%)d 0.06( 3.04%) 0.0000 -0.0166 0.6844 0.0649 0.0366 0.3924 0.0015 0.0589 -0.0026 0.5813 -0.1060 -0.0467 -0.0130 -0.1260 0.0308 60. (0.00063) RY*( 4) C 7 s( 11.53%)p 1.91( 22.05%)d 5.76( 66.42%) 0.0000 0.0011 0.3259 0.0954 0.0126 -0.3496 -0.0028 -0.0732 -0.0056 -0.3045 0.0140 -0.2166 0.1859 -0.5190 0.5596 61. (0.00008) RY*( 5) C 7 s( 3.49%)p 2.00( 6.99%)d25.67( 89.52%) 62. (0.00006) RY*( 6) C 7 s( 20.06%)p 0.45( 9.08%)d 3.53( 70.86%) 63. (0.00002) RY*( 7) C 7 s( 3.29%)p 0.28( 0.92%)d29.15( 95.80%) 64. (0.00000) RY*( 8) C 7 s( 93.00%)p 0.01( 1.12%)d 0.06( 5.87%) 65. (0.00001) RY*( 9) C 7 s( 8.18%)p 1.14( 9.35%)d10.08( 82.46%) 66. (0.00000) RY*(10) C 7 s( 9.81%)p 1.43( 14.06%)d 7.76( 76.13%) 67. (0.00104) RY*( 1) H 8 s(100.00%) -0.0015 1.0000 68. (0.00067) RY*( 1) H 9 s(100.00%) -0.0009 1.0000 69. (0.00089) RY*( 1) H 10 s(100.00%) -0.0017 1.0000 70. (0.00358) RY*( 1) C 11 s( 0.10%)p99.99( 92.47%)d71.87( 7.43%) 0.0000 0.0011 0.0321 -0.0010 -0.0048 -0.3415 -0.0024 0.0495 0.0134 0.8974 0.0919 0.0153 -0.2558 -0.0041 0.0133 71. (0.00172) RY*( 2) C 11 s( 8.88%)p10.17( 90.32%)d 0.09( 0.80%) 0.0000 0.0087 0.2880 -0.0760 -0.0017 -0.1844 -0.0500 0.9236 -0.0032 -0.1170 0.0525 -0.0084 0.0703 -0.0114 0.0085 72. (0.00141) RY*( 3) C 11 s( 42.90%)p 1.12( 48.15%)d 0.21( 8.95%) 0.0000 -0.0245 0.6452 0.1105 -0.0381 -0.5731 -0.0148 -0.3225 -0.0145 -0.2171 -0.2101 -0.0972 -0.0524 -0.1586 0.0894 73. (0.00076) RY*( 4) C 11 s( 11.11%)p 3.48( 38.68%)d 4.52( 50.21%) 0.0000 0.0080 0.3275 0.0614 0.0022 0.5818 -0.0146 0.0936 0.0026 0.1984 -0.6272 -0.1023 -0.2430 -0.1331 0.1469 74. (0.00007) RY*( 5) C 11 s( 9.07%)p 0.52( 4.76%)d 9.50( 86.17%) 75. (0.00005) RY*( 6) C 11 s( 18.59%)p 0.42( 7.74%)d 3.96( 73.67%) 76. (0.00001) RY*( 7) C 11 s( 0.23%)p18.24( 4.19%)d99.99( 95.58%) 77. (0.00001) RY*( 8) C 11 s( 10.62%)p 1.13( 11.95%)d 7.29( 77.43%) 78. (0.00000) RY*( 9) C 11 s( 98.48%)p 0.01( 1.18%)d 0.00( 0.34%) 79. (0.00001) RY*(10) C 11 s( 0.01%)p 1.00( 0.79%)d99.99( 99.20%) 80. (0.00358) RY*( 1) C 12 s( 0.10%)p99.99( 92.47%)d71.86( 7.43%) 0.0000 0.0011 0.0321 -0.0010 -0.0048 -0.3415 0.0024 -0.0495 0.0134 0.8974 -0.0919 0.0153 0.2558 -0.0041 0.0134 81. (0.00172) RY*( 2) C 12 s( 8.88%)p10.17( 90.32%)d 0.09( 0.80%) 0.0000 0.0087 0.2880 -0.0760 -0.0017 -0.1844 0.0500 -0.9236 -0.0032 -0.1170 -0.0525 -0.0084 -0.0703 -0.0114 0.0085 82. (0.00141) RY*( 3) C 12 s( 42.91%)p 1.12( 48.14%)d 0.21( 8.95%) 0.0000 -0.0245 0.6452 0.1105 -0.0381 -0.5731 0.0148 0.3224 -0.0145 -0.2170 0.2102 -0.0972 0.0524 -0.1586 0.0894 83. (0.00076) RY*( 4) C 12 s( 11.11%)p 3.48( 38.68%)d 4.52( 50.21%) 0.0000 0.0080 0.3275 0.0614 0.0022 0.5818 0.0146 -0.0936 0.0026 0.1984 0.6271 -0.1023 0.2430 -0.1330 0.1468 84. (0.00007) RY*( 5) C 12 s( 9.07%)p 0.52( 4.76%)d 9.50( 86.17%) 85. (0.00005) RY*( 6) C 12 s( 18.59%)p 0.42( 7.74%)d 3.96( 73.67%) 86. (0.00001) RY*( 7) C 12 s( 0.23%)p18.24( 4.19%)d99.99( 95.58%) 87. (0.00001) RY*( 8) C 12 s( 10.62%)p 1.13( 11.95%)d 7.29( 77.43%) 88. (0.00000) RY*( 9) C 12 s( 98.48%)p 0.01( 1.18%)d 0.00( 0.34%) 89. (0.00001) RY*(10) C 12 s( 0.01%)p 1.00( 0.79%)d99.99( 99.20%) 90. (0.00078) RY*( 1) H 13 s(100.00%) -0.0012 1.0000 91. (0.00074) RY*( 1) H 14 s(100.00%) -0.0012 1.0000 92. (0.00074) RY*( 1) H 15 s(100.00%) -0.0012 1.0000 93. (0.00078) RY*( 1) H 16 s(100.00%) -0.0012 1.0000 94. (0.01096) BD*( 1) C 1 - C 2 ( 50.43%) 0.7101* C 1 s( 36.73%)p 1.72( 63.22%)d 0.00( 0.04%) 0.0002 0.6057 -0.0200 0.0027 0.5306 0.0361 0.4111 0.0021 -0.4243 -0.0205 0.0137 -0.0136 -0.0080 0.0026 -0.0023 ( 49.57%) -0.7041* C 2 s( 36.13%)p 1.77( 63.84%)d 0.00( 0.04%) -0.0001 0.6009 -0.0121 -0.0003 -0.4538 -0.0077 -0.4367 -0.0317 0.4906 0.0030 0.0106 -0.0134 -0.0085 0.0022 -0.0001 95. (0.27888) BD*( 2) C 1 - C 2 ( 51.14%) 0.7151* C 1 s( 2.32%)p42.07( 97.63%)d 0.02( 0.05%) 0.0011 0.1517 0.0140 0.0019 -0.7839 0.0342 0.2035 -0.0055 -0.5649 0.0093 -0.0068 -0.0009 -0.0109 -0.0122 0.0139 ( 48.86%) -0.6990* C 2 s( 0.01%)p99.99( 99.95%)d 2.50( 0.04%) -0.0006 -0.0120 0.0014 0.0001 -0.7839 0.0200 0.1128 -0.0016 -0.6097 0.0089 0.0001 -0.0001 0.0032 0.0127 -0.0140 96. (0.01201) BD*( 1) C 1 - H 3 ( 38.63%) 0.6215* C 1 s( 31.21%)p 2.20( 68.72%)d 0.00( 0.07%) 0.0001 -0.5586 -0.0119 0.0007 0.3158 -0.0068 -0.3089 0.0236 -0.7009 -0.0166 0.0030 0.0105 -0.0134 0.0029 -0.0187 ( 61.37%) -0.7834* H 3 s(100.00%) -1.0000 -0.0017 97. (0.00609) BD*( 1) C 1 - H 4 ( 38.43%) 0.6199* C 1 s( 29.65%)p 2.37( 70.28%)d 0.00( 0.06%) -0.0001 0.5446 0.0015 -0.0015 -0.0468 -0.0040 -0.8322 -0.0038 -0.0885 0.0123 0.0000 -0.0015 0.0044 -0.0218 -0.0120 ( 61.57%) -0.7847* H 4 s(100.00%) 1.0000 0.0009 98. (0.01384) BD*( 1) C 2 - H 5 ( 38.53%) 0.6207* C 2 s( 28.57%)p 2.50( 71.37%)d 0.00( 0.06%) 0.0004 -0.5343 -0.0159 0.0010 -0.4169 0.0037 0.3948 -0.0060 0.6196 -0.0119 0.0085 0.0154 -0.0140 0.0004 -0.0079 ( 61.47%) -0.7840* H 5 s(100.00%) -1.0000 -0.0015 99. (0.01801) BD*( 1) C 2 - C 6 ( 50.00%) 0.7071* C 2 s( 35.28%)p 1.83( 64.68%)d 0.00( 0.04%) 0.0000 0.5940 -0.0063 0.0015 0.0683 0.0192 0.7992 0.0173 0.0485 -0.0201 -0.0002 -0.0020 0.0016 -0.0168 -0.0093 ( 50.00%) -0.7071* C 6 s( 35.28%)p 1.83( 64.68%)d 0.00( 0.04%) 0.0000 0.5940 -0.0063 0.0015 0.0683 0.0192 -0.7992 -0.0173 0.0485 -0.0201 0.0002 -0.0020 -0.0016 -0.0168 -0.0093 100. (0.01096) BD*( 1) C 6 - C 7 ( 49.57%) 0.7041* C 6 s( 36.13%)p 1.77( 63.84%)d 0.00( 0.04%) 0.0001 -0.6009 0.0121 0.0003 0.4537 0.0077 -0.4367 -0.0317 -0.4906 -0.0030 0.0106 0.0134 -0.0085 -0.0022 0.0001 ( 50.43%) -0.7101* C 7 s( 36.73%)p 1.72( 63.22%)d 0.00( 0.04%) -0.0002 -0.6057 0.0200 -0.0027 -0.5306 -0.0361 0.4111 0.0021 0.4243 0.0205 0.0137 0.0136 -0.0080 -0.0026 0.0023 101. (0.27888) BD*( 2) C 6 - C 7 ( 48.86%) 0.6990* C 6 s( 0.01%)p99.99( 99.95%)d 2.50( 0.04%) 0.0006 0.0120 -0.0014 -0.0001 0.7839 -0.0200 0.1128 -0.0016 0.6097 -0.0089 0.0001 0.0001 0.0032 -0.0127 0.0140 ( 51.14%) -0.7151* C 7 s( 2.32%)p42.07( 97.63%)d 0.02( 0.05%) -0.0011 -0.1517 -0.0140 -0.0019 0.7839 -0.0342 0.2035 -0.0055 0.5649 -0.0093 -0.0068 0.0009 -0.0109 0.0122 -0.0139 102. (0.01384) BD*( 1) C 6 - H 8 ( 38.53%) 0.6207* C 6 s( 28.57%)p 2.50( 71.37%)d 0.00( 0.06%) 0.0004 -0.5343 -0.0159 0.0010 -0.4169 0.0037 -0.3948 0.0060 0.6196 -0.0119 -0.0085 0.0154 0.0140 0.0004 -0.0079 ( 61.47%) -0.7840* H 8 s(100.00%) -1.0000 -0.0015 103. (0.00609) BD*( 1) C 7 - H 9 ( 38.43%) 0.6199* C 7 s( 29.65%)p 2.37( 70.28%)d 0.00( 0.06%) 0.0001 -0.5446 -0.0015 0.0015 0.0468 0.0040 -0.8322 -0.0038 0.0885 -0.0123 0.0000 0.0015 0.0044 0.0218 0.0120 ( 61.57%) -0.7847* H 9 s(100.00%) -1.0000 -0.0009 104. (0.01201) BD*( 1) C 7 - H 10 ( 38.63%) 0.6215* C 7 s( 31.21%)p 2.20( 68.72%)d 0.00( 0.07%) 0.0001 -0.5586 -0.0119 0.0007 0.3158 -0.0068 0.3089 -0.0236 -0.7009 -0.0166 -0.0030 0.0105 0.0134 0.0029 -0.0187 ( 61.37%) -0.7834* H 10 s(100.00%) -1.0000 -0.0017 105. (0.00384) BD*( 1) C 11 - C 12 ( 50.00%) 0.7071* C 11 s( 37.65%)p 1.66( 62.31%)d 0.00( 0.04%) 0.0001 0.6130 -0.0263 0.0022 0.0221 -0.0081 -0.7878 -0.0422 0.0092 -0.0027 0.0002 -0.0011 -0.0002 -0.0186 -0.0087 ( 50.00%) -0.7071* C 12 s( 37.65%)p 1.66( 62.31%)d 0.00( 0.04%) 0.0001 0.6130 -0.0263 0.0022 0.0221 -0.0081 0.7878 0.0422 0.0092 -0.0027 -0.0002 -0.0011 0.0002 -0.0186 -0.0087 106. (0.26395) BD*( 2) C 11 - C 12 ( 50.00%) 0.7071* C 11 s( 1.17%)p84.73( 98.79%)d 0.04( 0.05%) -0.0006 -0.1056 -0.0225 -0.0010 -0.9317 0.0355 -0.1121 0.0062 -0.3251 0.0137 0.0204 -0.0020 0.0071 0.0012 0.0006 ( 50.00%) -0.7071* C 12 s( 1.17%)p84.73( 98.79%)d 0.04( 0.05%) -0.0006 -0.1056 -0.0225 -0.0010 -0.9317 0.0355 0.1121 -0.0062 -0.3251 0.0137 -0.0204 -0.0020 -0.0071 0.0012 0.0006 107. (0.00923) BD*( 1) C 11 - H 13 ( 38.57%) 0.6210* C 11 s( 30.41%)p 2.29( 69.53%)d 0.00( 0.06%) 0.0002 -0.5514 -0.0104 0.0009 0.3355 0.0123 -0.4261 -0.0115 -0.6330 0.0112 0.0101 0.0163 -0.0142 0.0007 -0.0081 ( 61.43%) -0.7838* H 13 s(100.00%) -1.0000 -0.0012 108. (0.00920) BD*( 1) C 11 - H 14 ( 38.26%) 0.6185* C 11 s( 30.78%)p 2.25( 69.15%)d 0.00( 0.06%) 0.0002 -0.5547 -0.0099 0.0008 -0.1299 0.0145 -0.4263 -0.0107 0.7019 0.0000 -0.0003 0.0026 0.0172 0.0060 -0.0168 ( 61.74%) -0.7858* H 14 s(100.00%) -1.0000 -0.0012 109. (0.00920) BD*( 1) C 12 - H 15 ( 38.26%) 0.6185* C 12 s( 30.78%)p 2.25( 69.15%)d 0.00( 0.06%) -0.0002 0.5547 0.0099 -0.0008 0.1299 -0.0145 -0.4263 -0.0107 -0.7019 0.0000 -0.0003 -0.0026 0.0172 -0.0060 0.0168 ( 61.74%) -0.7858* H 15 s(100.00%) 1.0000 0.0012 110. (0.00923) BD*( 1) C 12 - H 16 ( 38.57%) 0.6210* C 12 s( 30.41%)p 2.29( 69.53%)d 0.00( 0.06%) -0.0002 0.5514 0.0104 -0.0009 -0.3355 -0.0123 -0.4261 -0.0115 0.6330 -0.0112 0.0101 -0.0163 -0.0142 -0.0007 0.0081 ( 61.43%) -0.7838* H 16 s(100.00%) 1.0000 0.0012 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 - C 2 124.3 39.9 122.4 36.1 3.7 53.1 225.4 5.2 2. BD ( 2) C 1 - C 2 124.3 39.9 125.6 165.2 93.4 52.1 351.7 95.1 3. BD ( 1) C 1 - H 3 26.8 131.0 30.4 137.3 4.7 -- -- -- 6. BD ( 1) C 2 - C 6 90.0 90.0 88.0 83.9 6.4 88.0 276.1 6.4 7. BD ( 1) C 6 - C 7 55.7 140.1 53.1 134.6 5.2 122.4 323.9 3.7 8. BD ( 2) C 6 - C 7 55.7 140.1 52.1 8.3 95.1 125.6 194.8 93.4 11. BD ( 1) C 7 - H 10 26.8 229.0 30.4 222.7 4.7 -- -- -- 12. BD ( 1) C 11 - C 12 90.0 270.0 89.6 271.0 1.1 89.6 89.0 1.1 13. BD ( 2) C 11 - C 12 90.0 270.0 71.0 6.7 96.4 71.0 353.3 96.4 14. BD ( 1) C 11 - H 13 42.7 132.6 42.0 128.5 2.9 -- -- -- 15. BD ( 1) C 11 - H 14 149.4 79.3 147.2 75.2 3.0 -- -- -- 16. BD ( 1) C 12 - H 15 149.4 280.7 147.2 284.8 3.0 -- -- -- 17. BD ( 1) C 12 - H 16 42.7 227.4 42.0 231.5 2.9 -- -- -- 95. BD*( 2) C 1 - C 2 124.3 39.9 125.6 165.2 93.4 52.1 351.7 95.1 101. BD*( 2) C 6 - C 7 55.7 140.1 52.1 8.3 95.1 125.6 194.8 93.4 106. BD*( 2) C 11 - C 12 90.0 270.0 71.0 6.7 96.4 71.0 353.3 96.4 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol (Intermolecular threshold: 0.05 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 - C 2 / 47. RY*( 1) C 6 1.26 1.85 0.043 1. BD ( 1) C 1 - C 2 / 48. RY*( 2) C 6 1.00 1.43 0.034 1. BD ( 1) C 1 - C 2 / 95. BD*( 2) C 1 - C 2 0.54 0.74 0.019 1. BD ( 1) C 1 - C 2 / 96. BD*( 1) C 1 - H 3 0.76 1.17 0.027 1. BD ( 1) C 1 - C 2 / 97. BD*( 1) C 1 - H 4 0.98 1.18 0.030 1. BD ( 1) C 1 - C 2 / 98. BD*( 1) C 2 - H 5 1.20 1.17 0.033 1. BD ( 1) C 1 - C 2 / 99. BD*( 1) C 2 - C 6 2.90 1.27 0.054 1. BD ( 1) C 1 - C 2 /102. BD*( 1) C 6 - H 8 1.87 1.17 0.042 2. BD ( 2) C 1 - C 2 / 49. RY*( 3) C 6 1.33 1.30 0.040 2. BD ( 2) C 1 - C 2 /101. BD*( 2) C 6 - C 7 18.91 0.28 0.066 3. BD ( 1) C 1 - H 3 / 35. RY*( 2) C 2 1.91 1.25 0.044 3. BD ( 1) C 1 - H 3 / 94. BD*( 1) C 1 - C 2 0.96 1.11 0.029 3. BD ( 1) C 1 - H 3 / 98. BD*( 1) C 2 - H 5 3.66 1.00 0.054 4. BD ( 1) C 1 - H 4 / 34. RY*( 1) C 2 1.34 1.67 0.042 4. BD ( 1) C 1 - H 4 / 94. BD*( 1) C 1 - C 2 0.97 1.11 0.029 4. BD ( 1) C 1 - H 4 / 95. BD*( 2) C 1 - C 2 0.56 0.56 0.017 4. BD ( 1) C 1 - H 4 / 99. BD*( 1) C 2 - C 6 4.29 1.09 0.061 5. BD ( 1) C 2 - H 5 / 24. RY*( 1) C 1 0.95 1.65 0.035 5. BD ( 1) C 2 - H 5 / 47. RY*( 1) C 6 1.12 1.66 0.039 5. BD ( 1) C 2 - H 5 / 94. BD*( 1) C 1 - C 2 0.86 1.10 0.028 5. BD ( 1) C 2 - H 5 / 96. BD*( 1) C 1 - H 3 3.68 0.98 0.054 5. BD ( 1) C 2 - H 5 / 99. BD*( 1) C 2 - C 6 0.58 1.08 0.022 5. BD ( 1) C 2 - H 5 /100. BD*( 1) C 6 - C 7 3.81 1.10 0.058 6. BD ( 1) C 2 - C 6 / 24. RY*( 1) C 1 1.09 1.82 0.040 6. BD ( 1) C 2 - C 6 / 25. RY*( 2) C 1 0.65 1.33 0.026 6. BD ( 1) C 2 - C 6 / 57. RY*( 1) C 7 1.09 1.82 0.040 6. BD ( 1) C 2 - C 6 / 58. RY*( 2) C 7 0.65 1.33 0.026 6. BD ( 1) C 2 - C 6 / 94. BD*( 1) C 1 - C 2 2.59 1.27 0.051 6. BD ( 1) C 2 - C 6 / 97. BD*( 1) C 1 - H 4 1.95 1.15 0.042 6. BD ( 1) C 2 - C 6 / 98. BD*( 1) C 2 - H 5 0.79 1.15 0.027 6. BD ( 1) C 2 - C 6 /100. BD*( 1) C 6 - C 7 2.59 1.27 0.051 6. BD ( 1) C 2 - C 6 /102. BD*( 1) C 6 - H 8 0.79 1.15 0.027 6. BD ( 1) C 2 - C 6 /103. BD*( 1) C 7 - H 9 1.95 1.15 0.042 7. BD ( 1) C 6 - C 7 / 34. RY*( 1) C 2 1.26 1.85 0.043 7. BD ( 1) C 6 - C 7 / 35. RY*( 2) C 2 1.00 1.43 0.034 7. BD ( 1) C 6 - C 7 / 98. BD*( 1) C 2 - H 5 1.87 1.17 0.042 7. BD ( 1) C 6 - C 7 / 99. BD*( 1) C 2 - C 6 2.90 1.27 0.054 7. BD ( 1) C 6 - C 7 /101. BD*( 2) C 6 - C 7 0.54 0.74 0.019 7. BD ( 1) C 6 - C 7 /102. BD*( 1) C 6 - H 8 1.20 1.17 0.033 7. BD ( 1) C 6 - C 7 /103. BD*( 1) C 7 - H 9 0.98 1.18 0.030 7. BD ( 1) C 6 - C 7 /104. BD*( 1) C 7 - H 10 0.76 1.17 0.027 8. BD ( 2) C 6 - C 7 / 36. RY*( 3) C 2 1.33 1.30 0.040 8. BD ( 2) C 6 - C 7 / 95. BD*( 2) C 1 - C 2 18.91 0.28 0.066 9. BD ( 1) C 6 - H 8 / 34. RY*( 1) C 2 1.12 1.66 0.039 9. BD ( 1) C 6 - H 8 / 57. RY*( 1) C 7 0.95 1.65 0.035 9. BD ( 1) C 6 - H 8 / 94. BD*( 1) C 1 - C 2 3.81 1.10 0.058 9. BD ( 1) C 6 - H 8 / 99. BD*( 1) C 2 - C 6 0.58 1.08 0.022 9. BD ( 1) C 6 - H 8 /100. BD*( 1) C 6 - C 7 0.86 1.10 0.028 9. BD ( 1) C 6 - H 8 /104. BD*( 1) C 7 - H 10 3.68 0.98 0.054 10. BD ( 1) C 7 - H 9 / 47. RY*( 1) C 6 1.34 1.67 0.042 10. BD ( 1) C 7 - H 9 / 99. BD*( 1) C 2 - C 6 4.29 1.09 0.061 10. BD ( 1) C 7 - H 9 /100. BD*( 1) C 6 - C 7 0.97 1.11 0.029 10. BD ( 1) C 7 - H 9 /101. BD*( 2) C 6 - C 7 0.56 0.56 0.017 11. BD ( 1) C 7 - H 10 / 48. RY*( 2) C 6 1.91 1.25 0.044 11. BD ( 1) C 7 - H 10 /100. BD*( 1) C 6 - C 7 0.96 1.11 0.029 11. BD ( 1) C 7 - H 10 /102. BD*( 1) C 6 - H 8 3.66 1.00 0.054 18. CR ( 1) C 1 / 34. RY*( 1) C 2 0.59 11.22 0.073 18. CR ( 1) C 1 / 35. RY*( 2) C 2 1.79 10.79 0.124 18. CR ( 1) C 1 / 94. BD*( 1) C 1 - C 2 0.67 10.65 0.076 18. CR ( 1) C 1 / 95. BD*( 2) C 1 - C 2 0.64 10.10 0.078 18. CR ( 1) C 1 / 98. BD*( 1) C 2 - H 5 0.68 10.54 0.076 18. CR ( 1) C 1 / 99. BD*( 1) C 2 - C 6 0.90 10.64 0.088 19. CR ( 1) C 2 / 25. RY*( 2) C 1 2.38 10.69 0.142 19. CR ( 1) C 2 / 48. RY*( 2) C 6 1.33 10.76 0.107 19. CR ( 1) C 2 / 49. RY*( 3) C 6 0.52 11.09 0.067 19. CR ( 1) C 2 / 96. BD*( 1) C 1 - H 3 0.64 10.51 0.074 19. CR ( 1) C 2 / 97. BD*( 1) C 1 - H 4 0.57 10.51 0.069 19. CR ( 1) C 2 /100. BD*( 1) C 6 - C 7 0.79 10.63 0.082 19. CR ( 1) C 2 /102. BD*( 1) C 6 - H 8 0.53 10.51 0.067 20. CR ( 1) C 6 / 35. RY*( 2) C 2 1.33 10.76 0.107 20. CR ( 1) C 6 / 36. RY*( 3) C 2 0.52 11.09 0.067 20. CR ( 1) C 6 / 58. RY*( 2) C 7 2.38 10.69 0.142 20. CR ( 1) C 6 / 94. BD*( 1) C 1 - C 2 0.79 10.63 0.082 20. CR ( 1) C 6 / 98. BD*( 1) C 2 - H 5 0.53 10.51 0.067 20. CR ( 1) C 6 /103. BD*( 1) C 7 - H 9 0.57 10.51 0.069 20. CR ( 1) C 6 /104. BD*( 1) C 7 - H 10 0.64 10.51 0.074 21. CR ( 1) C 7 / 47. RY*( 1) C 6 0.59 11.22 0.073 21. CR ( 1) C 7 / 48. RY*( 2) C 6 1.79 10.79 0.124 21. CR ( 1) C 7 / 99. BD*( 1) C 2 - C 6 0.90 10.64 0.088 21. CR ( 1) C 7 /100. BD*( 1) C 6 - C 7 0.67 10.65 0.076 21. CR ( 1) C 7 /101. BD*( 2) C 6 - C 7 0.64 10.10 0.078 21. CR ( 1) C 7 /102. BD*( 1) C 6 - H 8 0.68 10.54 0.076 95. BD*( 2) C 1 - C 2 / 26. RY*( 3) C 1 0.54 1.06 0.057 95. BD*( 2) C 1 - C 2 / 27. RY*( 4) C 1 0.68 1.61 0.079 95. BD*( 2) C 1 - C 2 / 37. RY*( 4) C 2 0.88 1.53 0.088 95. BD*( 2) C 1 - C 2 / 96. BD*( 1) C 1 - H 3 0.83 0.43 0.044 101. BD*( 2) C 6 - C 7 / 50. RY*( 4) C 6 0.88 1.53 0.088 101. BD*( 2) C 6 - C 7 / 59. RY*( 3) C 7 0.54 1.06 0.057 101. BD*( 2) C 6 - C 7 / 60. RY*( 4) C 7 0.68 1.61 0.079 101. BD*( 2) C 6 - C 7 /104. BD*( 1) C 7 - H 10 0.83 0.43 0.044 from unit 1 to unit 2 1. BD ( 1) C 1 - C 2 / 80. RY*( 1) C 12 0.20 1.76 0.017 1. BD ( 1) C 1 - C 2 / 81. RY*( 2) C 12 0.10 1.31 0.010 1. BD ( 1) C 1 - C 2 / 82. RY*( 3) C 12 0.28 1.95 0.021 1. BD ( 1) C 1 - C 2 /106. BD*( 2) C 11 - C 12 0.69 0.73 0.021 2. BD ( 2) C 1 - C 2 / 82. RY*( 3) C 12 1.05 1.50 0.038 2. BD ( 2) C 1 - C 2 /106. BD*( 2) C 11 - C 12 15.41 0.28 0.059 2. BD ( 2) C 1 - C 2 /109. BD*( 1) C 12 - H 15 0.05 0.73 0.006 3. BD ( 1) C 1 - H 3 / 80. RY*( 1) C 12 0.07 1.58 0.010 3. BD ( 1) C 1 - H 3 / 82. RY*( 3) C 12 0.72 1.77 0.032 3. BD ( 1) C 1 - H 3 /106. BD*( 2) C 11 - C 12 3.19 0.56 0.040 4. BD ( 1) C 1 - H 4 / 81. RY*( 2) C 12 0.07 1.13 0.008 4. BD ( 1) C 1 - H 4 / 82. RY*( 3) C 12 0.16 1.77 0.015 4. BD ( 1) C 1 - H 4 /105. BD*( 1) C 11 - C 12 0.09 1.10 0.009 4. BD ( 1) C 1 - H 4 /106. BD*( 2) C 11 - C 12 0.78 0.55 0.020 7. BD ( 1) C 6 - C 7 / 70. RY*( 1) C 11 0.20 1.76 0.017 7. BD ( 1) C 6 - C 7 / 71. RY*( 2) C 11 0.10 1.31 0.010 7. BD ( 1) C 6 - C 7 / 72. RY*( 3) C 11 0.28 1.95 0.021 7. BD ( 1) C 6 - C 7 /106. BD*( 2) C 11 - C 12 0.69 0.73 0.021 8. BD ( 2) C 6 - C 7 / 72. RY*( 3) C 11 1.05 1.50 0.038 8. BD ( 2) C 6 - C 7 /106. BD*( 2) C 11 - C 12 15.41 0.28 0.059 8. BD ( 2) C 6 - C 7 /108. BD*( 1) C 11 - H 14 0.05 0.73 0.006 10. BD ( 1) C 7 - H 9 / 71. RY*( 2) C 11 0.07 1.13 0.008 10. BD ( 1) C 7 - H 9 / 72. RY*( 3) C 11 0.16 1.77 0.015 10. BD ( 1) C 7 - H 9 /105. BD*( 1) C 11 - C 12 0.09 1.10 0.009 10. BD ( 1) C 7 - H 9 /106. BD*( 2) C 11 - C 12 0.78 0.55 0.020 11. BD ( 1) C 7 - H 10 / 70. RY*( 1) C 11 0.07 1.58 0.010 11. BD ( 1) C 7 - H 10 / 72. RY*( 3) C 11 0.72 1.77 0.032 11. BD ( 1) C 7 - H 10 /106. BD*( 2) C 11 - C 12 3.19 0.56 0.040 18. CR ( 1) C 1 /106. BD*( 2) C 11 - C 12 0.38 10.10 0.059 21. CR ( 1) C 7 /106. BD*( 2) C 11 - C 12 0.38 10.10 0.059 95. BD*( 2) C 1 - C 2 / 82. RY*( 3) C 12 0.09 1.21 0.024 95. BD*( 2) C 1 - C 2 /110. BD*( 1) C 12 - H 16 0.11 0.44 0.016 101. BD*( 2) C 6 - C 7 / 72. RY*( 3) C 11 0.09 1.21 0.024 101. BD*( 2) C 6 - C 7 /107. BD*( 1) C 11 - H 13 0.11 0.44 0.016 from unit 2 to unit 1 12. BD ( 1) C 11 - C 12 / 24. RY*( 1) C 1 0.15 1.85 0.015 12. BD ( 1) C 11 - C 12 / 36. RY*( 3) C 2 0.06 1.76 0.009 12. BD ( 1) C 11 - C 12 / 49. RY*( 3) C 6 0.06 1.76 0.009 12. BD ( 1) C 11 - C 12 / 57. RY*( 1) C 7 0.15 1.85 0.015 12. BD ( 1) C 11 - C 12 / 95. BD*( 2) C 1 - C 2 0.47 0.74 0.018 12. BD ( 1) C 11 - C 12 /101. BD*( 2) C 6 - C 7 0.47 0.74 0.018 13. BD ( 2) C 11 - C 12 / 25. RY*( 2) C 1 0.19 0.90 0.013 13. BD ( 2) C 11 - C 12 / 26. RY*( 3) C 1 0.54 1.34 0.026 13. BD ( 2) C 11 - C 12 / 27. RY*( 4) C 1 0.06 1.89 0.010 13. BD ( 2) C 11 - C 12 / 29. RY*( 6) C 1 0.10 1.86 0.013 13. BD ( 2) C 11 - C 12 / 58. RY*( 2) C 7 0.19 0.90 0.013 13. BD ( 2) C 11 - C 12 / 59. RY*( 3) C 7 0.54 1.34 0.026 13. BD ( 2) C 11 - C 12 / 60. RY*( 4) C 7 0.06 1.89 0.010 13. BD ( 2) C 11 - C 12 / 62. RY*( 6) C 7 0.10 1.86 0.013 13. BD ( 2) C 11 - C 12 / 95. BD*( 2) C 1 - C 2 10.48 0.28 0.049 13. BD ( 2) C 11 - C 12 / 96. BD*( 1) C 1 - H 3 0.14 0.71 0.009 13. BD ( 2) C 11 - C 12 /101. BD*( 2) C 6 - C 7 10.48 0.28 0.049 13. BD ( 2) C 11 - C 12 /104. BD*( 1) C 7 - H 10 0.14 0.71 0.009 14. BD ( 1) C 11 - H 13 / 49. RY*( 3) C 6 0.05 1.57 0.008 14. BD ( 1) C 11 - H 13 / 57. RY*( 1) C 7 0.07 1.66 0.009 14. BD ( 1) C 11 - H 13 / 58. RY*( 2) C 7 0.22 1.17 0.014 14. BD ( 1) C 11 - H 13 / 59. RY*( 3) C 7 0.39 1.61 0.022 14. BD ( 1) C 11 - H 13 / 69. RY*( 1) H 10 0.06 1.20 0.007 14. BD ( 1) C 11 - H 13 /100. BD*( 1) C 6 - C 7 0.13 1.11 0.011 14. BD ( 1) C 11 - H 13 /101. BD*( 2) C 6 - C 7 2.37 0.55 0.035 15. BD ( 1) C 11 - H 14 / 49. RY*( 3) C 6 0.05 1.56 0.008 15. BD ( 1) C 11 - H 14 / 59. RY*( 3) C 7 0.51 1.61 0.026 15. BD ( 1) C 11 - H 14 /101. BD*( 2) C 6 - C 7 1.68 0.55 0.029 16. BD ( 1) C 12 - H 15 / 26. RY*( 3) C 1 0.51 1.61 0.026 16. BD ( 1) C 12 - H 15 / 36. RY*( 3) C 2 0.05 1.56 0.008 16. BD ( 1) C 12 - H 15 / 95. BD*( 2) C 1 - C 2 1.68 0.55 0.029 17. BD ( 1) C 12 - H 16 / 24. RY*( 1) C 1 0.07 1.66 0.009 17. BD ( 1) C 12 - H 16 / 25. RY*( 2) C 1 0.22 1.17 0.014 17. BD ( 1) C 12 - H 16 / 26. RY*( 3) C 1 0.39 1.61 0.022 17. BD ( 1) C 12 - H 16 / 36. RY*( 3) C 2 0.05 1.57 0.008 17. BD ( 1) C 12 - H 16 / 44. RY*( 1) H 3 0.06 1.20 0.007 17. BD ( 1) C 12 - H 16 / 94. BD*( 1) C 1 - C 2 0.13 1.11 0.011 17. BD ( 1) C 12 - H 16 / 95. BD*( 2) C 1 - C 2 2.37 0.55 0.035 22. CR ( 1) C 11 /101. BD*( 2) C 6 - C 7 0.35 10.10 0.058 23. CR ( 1) C 12 / 95. BD*( 2) C 1 - C 2 0.35 10.10 0.058 106. BD*( 2) C 11 - C 12 / 26. RY*( 3) C 1 0.09 1.06 0.024 106. BD*( 2) C 11 - C 12 / 59. RY*( 3) C 7 0.09 1.06 0.024 106. BD*( 2) C 11 - C 12 / 96. BD*( 1) C 1 - H 3 0.05 0.44 0.012 106. BD*( 2) C 11 - C 12 /104. BD*( 1) C 7 - H 10 0.05 0.44 0.012 within unit 2 12. BD ( 1) C 11 - C 12 /107. BD*( 1) C 11 - H 13 0.85 1.18 0.028 12. BD ( 1) C 11 - C 12 /108. BD*( 1) C 11 - H 14 0.87 1.19 0.029 12. BD ( 1) C 11 - C 12 /109. BD*( 1) C 12 - H 15 0.87 1.19 0.029 12. BD ( 1) C 11 - C 12 /110. BD*( 1) C 12 - H 16 0.85 1.18 0.028 14. BD ( 1) C 11 - H 13 / 80. RY*( 1) C 12 1.35 1.57 0.041 14. BD ( 1) C 11 - H 13 /105. BD*( 1) C 11 - C 12 0.75 1.10 0.026 14. BD ( 1) C 11 - H 13 /106. BD*( 2) C 11 - C 12 0.58 0.55 0.017 14. BD ( 1) C 11 - H 13 /109. BD*( 1) C 12 - H 15 3.32 1.00 0.052 15. BD ( 1) C 11 - H 14 / 80. RY*( 1) C 12 1.14 1.57 0.038 15. BD ( 1) C 11 - H 14 / 81. RY*( 2) C 12 0.78 1.13 0.027 15. BD ( 1) C 11 - H 14 /105. BD*( 1) C 11 - C 12 0.84 1.10 0.027 15. BD ( 1) C 11 - H 14 /106. BD*( 2) C 11 - C 12 0.51 0.55 0.016 15. BD ( 1) C 11 - H 14 /110. BD*( 1) C 12 - H 16 3.40 0.99 0.052 16. BD ( 1) C 12 - H 15 / 70. RY*( 1) C 11 1.14 1.57 0.038 16. BD ( 1) C 12 - H 15 / 71. RY*( 2) C 11 0.78 1.13 0.027 16. BD ( 1) C 12 - H 15 /105. BD*( 1) C 11 - C 12 0.84 1.10 0.027 16. BD ( 1) C 12 - H 15 /106. BD*( 2) C 11 - C 12 0.51 0.55 0.016 16. BD ( 1) C 12 - H 15 /107. BD*( 1) C 11 - H 13 3.40 0.99 0.052 17. BD ( 1) C 12 - H 16 / 70. RY*( 1) C 11 1.35 1.57 0.041 17. BD ( 1) C 12 - H 16 /105. BD*( 1) C 11 - C 12 0.75 1.10 0.026 17. BD ( 1) C 12 - H 16 /106. BD*( 2) C 11 - C 12 0.58 0.55 0.017 17. BD ( 1) C 12 - H 16 /108. BD*( 1) C 11 - H 14 3.32 1.00 0.052 22. CR ( 1) C 11 / 81. RY*( 2) C 12 2.98 10.67 0.159 22. CR ( 1) C 11 /105. BD*( 1) C 11 - C 12 0.63 10.64 0.073 22. CR ( 1) C 11 /106. BD*( 2) C 11 - C 12 1.02 10.09 0.097 22. CR ( 1) C 11 /109. BD*( 1) C 12 - H 15 0.61 10.54 0.072 22. CR ( 1) C 11 /110. BD*( 1) C 12 - H 16 0.63 10.53 0.073 23. CR ( 1) C 12 / 71. RY*( 2) C 11 2.98 10.67 0.159 23. CR ( 1) C 12 /105. BD*( 1) C 11 - C 12 0.63 10.64 0.073 23. CR ( 1) C 12 /106. BD*( 2) C 11 - C 12 1.02 10.09 0.097 23. CR ( 1) C 12 /107. BD*( 1) C 11 - H 13 0.63 10.53 0.073 23. CR ( 1) C 12 /108. BD*( 1) C 11 - H 14 0.61 10.54 0.072 106. BD*( 2) C 11 - C 12 / 73. RY*( 4) C 11 1.06 1.33 0.092 106. BD*( 2) C 11 - C 12 / 83. RY*( 4) C 12 1.06 1.33 0.092 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H6) 1. BD ( 1) C 1 - C 2 1.98789 -0.68956 99(g),102(v),47(v),98(g) 48(v),97(g),106(r),96(g) 95(g),82(r),80(r),81(r) 2. BD ( 2) C 1 - C 2 1.72800 -0.23721 101(v),106(r),49(v),82(r) 109(r) 3. BD ( 1) C 1 - H 3 1.97793 -0.51307 98(v),106(r),35(v),94(g) 82(r),80(r) 4. BD ( 1) C 1 - H 4 1.98859 -0.51080 99(v),34(v),94(g),106(r) 95(g),82(r),105(r),81(r) 5. BD ( 1) C 2 - H 5 1.97854 -0.49837 100(v),96(v),47(v),24(v) 94(g),99(g) 6. BD ( 1) C 2 - C 6 1.98134 -0.66465 94(g),100(g),97(v),103(v) 24(v),57(v),98(g),102(g) 25(v),58(v) 7. BD ( 1) C 6 - C 7 1.98789 -0.68956 99(g),98(v),34(v),102(g) 35(v),103(g),106(r),104(g) 101(g),72(r),70(r),71(r) 8. BD ( 2) C 6 - C 7 1.72801 -0.23720 95(v),106(r),36(v),72(r) 108(r) 9. BD ( 1) C 6 - H 8 1.97854 -0.49837 94(v),104(v),34(v),57(v) 100(g),99(g) 10. BD ( 1) C 7 - H 9 1.98859 -0.51080 99(v),47(v),100(g),106(r) 101(g),72(r),105(r),71(r) 11. BD ( 1) C 7 - H 10 1.97793 -0.51307 102(v),106(r),48(v),100(g) 72(r),70(r) 18. CR ( 1) C 1 1.99918 -10.05291 35(v),99(v),95(g),98(v) 94(g),34(v),106(r) 19. CR ( 1) C 2 1.99904 -10.02779 25(v),48(v),100(v),96(v) 97(v),102(v),49(v) 20. CR ( 1) C 6 1.99904 -10.02779 58(v),35(v),94(v),104(v) 103(v),98(v),36(v) 21. CR ( 1) C 7 1.99918 -10.05291 48(v),99(v),101(g),102(v) 100(g),47(v),106(r) 24. RY*( 1) C 1 0.00349 1.15421 25. RY*( 2) C 1 0.00156 0.66226 26. RY*( 3) C 1 0.00114 1.10524 27. RY*( 4) C 1 0.00063 1.65374 28. RY*( 5) C 1 0.00008 1.97275 29. RY*( 6) C 1 0.00006 1.62976 30. RY*( 7) C 1 0.00002 2.25601 31. RY*( 8) C 1 0.00000 4.14110 32. RY*( 9) C 1 0.00001 1.86717 33. RY*( 10) C 1 0.00000 1.71654 34. RY*( 1) C 2 0.00491 1.16339 35. RY*( 2) C 2 0.00303 0.73668 36. RY*( 3) C 2 0.00093 1.05788 37. RY*( 4) C 2 0.00066 1.57334 38. RY*( 5) C 2 0.00020 1.24104 39. RY*( 6) C 2 0.00011 2.34933 40. RY*( 7) C 2 0.00004 3.83875 41. RY*( 8) C 2 0.00001 2.05890 42. RY*( 9) C 2 0.00001 2.49901 43. RY*( 10) C 2 0.00001 1.95122 44. RY*( 1) H 3 0.00089 0.69408 45. RY*( 1) H 4 0.00067 0.61384 46. RY*( 1) H 5 0.00104 0.59400 47. RY*( 1) C 6 0.00491 1.16339 48. RY*( 2) C 6 0.00303 0.73669 49. RY*( 3) C 6 0.00093 1.05798 50. RY*( 4) C 6 0.00066 1.57324 51. RY*( 5) C 6 0.00020 1.24104 52. RY*( 6) C 6 0.00011 2.34934 53. RY*( 7) C 6 0.00004 3.83872 54. RY*( 8) C 6 0.00001 2.05891 55. RY*( 9) C 6 0.00001 2.49903 56. RY*( 10) C 6 0.00001 1.95122 57. RY*( 1) C 7 0.00349 1.15421 58. RY*( 2) C 7 0.00156 0.66224 59. RY*( 3) C 7 0.00114 1.10520 60. RY*( 4) C 7 0.00063 1.65378 61. RY*( 5) C 7 0.00008 1.97274 62. RY*( 6) C 7 0.00006 1.62976 63. RY*( 7) C 7 0.00002 2.25600 64. RY*( 8) C 7 0.00000 4.14110 65. RY*( 9) C 7 0.00001 1.86719 66. RY*( 10) C 7 0.00000 1.71655 67. RY*( 1) H 8 0.00104 0.59400 68. RY*( 1) H 9 0.00067 0.61384 69. RY*( 1) H 10 0.00089 0.69408 94. BD*( 1) C 1 - C 2 0.01096 0.60064 95. BD*( 2) C 1 - C 2 0.27888 0.04649 101(v),106(r),37(g),96(g) 27(g),26(g),110(r),82(r) 96. BD*( 1) C 1 - H 3 0.01201 0.47993 97. BD*( 1) C 1 - H 4 0.00609 0.48643 98. BD*( 1) C 2 - H 5 0.01384 0.48453 99. BD*( 1) C 2 - C 6 0.01801 0.58402 100. BD*( 1) C 6 - C 7 0.01096 0.60064 101. BD*( 2) C 6 - C 7 0.27888 0.04649 95(v),106(r),50(g),104(g) 60(g),59(g),107(r),72(r) 102. BD*( 1) C 6 - H 8 0.01384 0.48453 103. BD*( 1) C 7 - H 9 0.00609 0.48643 104. BD*( 1) C 7 - H 10 0.01201 0.47993 ------------------------------- Total Lewis 29.29969 ( 97.6648%) Valence non-Lewis 0.66158 ( 2.2052%) Rydberg non-Lewis 0.03898 ( 0.1299%) ------------------------------- Total unit 1 30.00025 (100.0000%) Charge unit 1 -0.00025 Molecular unit 2 (C2H4) 12. BD ( 1) C 11 - C 12 1.99585 -0.69849 108(g),109(g),107(g),110(g) 95(r),101(r),24(r),57(r) 36(r),49(r) 13. BD ( 2) C 11 - C 12 1.74784 -0.23386 95(r),101(r),26(r),59(r) 25(r),58(r),96(r),104(r) 29(r),62(r),27(r),60(r) 14. BD ( 1) C 11 - H 13 1.98289 -0.50802 109(v),101(r),80(v),105(g) 106(g),59(r),58(r),100(r) 57(r),69(r),49(r) 15. BD ( 1) C 11 - H 14 1.98454 -0.50540 110(v),101(r),80(v),105(g) 81(v),106(g),59(r),49(r) 16. BD ( 1) C 12 - H 15 1.98454 -0.50540 107(v),95(r),70(v),105(g) 71(v),106(g),26(r),36(r) 17. BD ( 1) C 12 - H 16 1.98289 -0.50802 108(v),95(r),70(v),105(g) 106(g),26(r),25(r),94(r) 24(r),44(r),36(r) 22. CR ( 1) C 11 1.99914 -10.04939 81(v),106(g),105(g),110(v) 109(v),101(r) 23. CR ( 1) C 12 1.99914 -10.04939 71(v),106(g),105(g),107(v) 108(v),95(r) 70. RY*( 1) C 11 0.00358 1.06582 71. RY*( 2) C 11 0.00172 0.62183 72. RY*( 3) C 11 0.00141 1.25786 73. RY*( 4) C 11 0.00076 1.37712 74. RY*( 5) C 11 0.00007 1.70598 75. RY*( 6) C 11 0.00005 1.81376 76. RY*( 7) C 11 0.00001 2.04121 77. RY*( 8) C 11 0.00001 1.81643 78. RY*( 9) C 11 0.00000 4.15320 79. RY*( 10) C 11 0.00001 2.16954 80. RY*( 1) C 12 0.00358 1.06582 81. RY*( 2) C 12 0.00172 0.62183 82. RY*( 3) C 12 0.00141 1.25794 83. RY*( 4) C 12 0.00076 1.37708 84. RY*( 5) C 12 0.00007 1.70601 85. RY*( 6) C 12 0.00005 1.81373 86. RY*( 7) C 12 0.00001 2.04122 87. RY*( 8) C 12 0.00001 1.81643 88. RY*( 9) C 12 0.00000 4.15320 89. RY*( 10) C 12 0.00001 2.16953 90. RY*( 1) H 13 0.00078 0.63586 91. RY*( 1) H 14 0.00074 0.63520 92. RY*( 1) H 15 0.00074 0.63520 93. RY*( 1) H 16 0.00078 0.63586 105. BD*( 1) C 11 - C 12 0.00384 0.59319 106. BD*( 2) C 11 - C 12 0.26395 0.04234 95(r),101(r),83(g),73(g) 26(r),59(r),96(r),104(r) 107. BD*( 1) C 11 - H 13 0.00923 0.48257 108. BD*( 1) C 11 - H 14 0.00920 0.49254 109. BD*( 1) C 12 - H 15 0.00920 0.49254 110. BD*( 1) C 12 - H 16 0.00923 0.48257 ------------------------------- Total Lewis 15.67683 ( 97.9817%) Valence non-Lewis 0.30466 ( 1.9041%) Rydberg non-Lewis 0.01827 ( 0.1142%) ------------------------------- Total unit 2 15.99975 (100.0000%) Charge unit 2 0.00025 1\1\GINC-CX1-29-10-1\SP\RB3LYP\6-31G(d)\C6H10\SCAN-USER-1\12-Feb-2014\ 0\\# rb3lyp/6-31g(d) pop=(nbo,full) geom=connectivity\\Effectivly 0K\\ 0,1\C,0,-0.446937,1.437159,0.489578\C,0,-1.322882,0.703608,-0.289813\H ,0,-0.126414,1.068488,1.457292\H,0,-0.394061,2.517518,0.378824\H,0,-1. 870726,1.213411,-1.081072\C,0,-1.322896,-0.703582,-0.289818\C,0,-0.446 976,-1.437159,0.489576\H,0,-1.870748,-1.21337,-1.081081\H,0,-0.394119, -2.517518,0.378815\H,0,-0.126439,-1.068497,1.457287\C,0,1.57682,-0.692 998,-0.227321\C,0,1.576817,0.692974,-0.227324\H,0,2.075679,-1.235913,0 .570423\H,0,1.473736,-1.235957,-1.160081\H,0,1.473739,1.235925,-1.1600 89\H,0,2.075682,1.235894,0.570413\\Version=ES64L-G09RevD.01\State=1-A\ HF=-234.5438966\RMSD=8.835e-09\Dipole=0.1550953,0.0000038,0.0025226\Qu adrupole=-2.2174603,1.5068897,0.7105705,0.0000313,1.925439,-0.0000084\ PG=C01 [X(C6H10)]\\@ 10 WHATSOEVER THY HAND FINDETH TO DO, DO IT WITH THY MIGHT. FOR THERE IS NO WORK, NOR DEVICE, NOR KNOWLEDGE, NOR WISDOM, IN THE GRAVE, WHITHER THOU GOEST. 11 I RETURNED AND SAW UNDER THE SUN, THAT THE RACE IS NOT TO THE SWIFT, NOR THE BATTLE TO THE STRONG, NEITHER YET BREAD TO THE WISE, NOR YET RICHES TO MEN OF UNDERSTANDING, NOR YET FAVOR TO MEN OF SKILL. BUT TIME AND CHANCE HAPPEN TO THEM ALL. 12 FOR MAN ALSO KNOWETH NOT HIS TIME. AS THE FISHES THAT ARE TAKEN IN AN EVIL NET, AND AS THE BIRDS THAT ARE CAUGHT IN THE SNARE. SO ARE THE SONS OF MEN SNARED IN AN EVIL TIME, WHEN IT FALLETH SUDDENLY UPON THEM. ECCLESIASTES 9 Job cpu time: 0 days 0 hours 0 minutes 43.7 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 12 13:20:25 2014.