Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4116. 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 19-Feb-2016 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\kbg15\Desktop\1st year lab\ethanal.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop=(full,nbo) ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.95975 0.2322 0. H -0.42659 -0.69551 0.0018 O -0.33271 1.32325 -0.00212 C -2.49975 0.2322 0. H -2.85642 0.73508 -0.87453 H -2.85642 -0.77661 0.00176 H -2.85642 0.73812 0.87277 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) 1.2584 estimate D2E/DX2 ! ! R3 R(1,4) 1.54 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) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.2269 estimate D2E/DX2 ! ! A2 A(2,1,4) 119.8865 estimate D2E/DX2 ! ! A3 A(3,1,4) 119.8865 estimate D2E/DX2 ! ! A4 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A5 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A6 A(1,4,7) 109.4712 estimate D2E/DX2 ! ! A7 A(5,4,6) 109.4713 estimate D2E/DX2 ! ! A8 A(5,4,7) 109.4712 estimate D2E/DX2 ! ! A9 A(6,4,7) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -120.0111 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -0.0111 estimate D2E/DX2 ! ! D3 D(2,1,4,7) 119.9889 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 59.9889 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 179.9889 estimate D2E/DX2 ! ! D6 D(3,1,4,7) -60.0111 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 31 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.959752 0.232198 0.000000 2 1 0 -0.426589 -0.695505 0.001799 3 8 0 -0.332712 1.323246 -0.002116 4 6 0 -2.499752 0.232198 0.000000 5 1 0 -2.856419 0.735076 -0.874530 6 1 0 -2.856419 -0.776606 0.001761 7 1 0 -2.856419 0.738125 0.872770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 O 1.258400 2.020937 0.000000 4 C 1.540000 2.271265 2.426202 0.000000 5 H 2.148263 2.952726 2.734255 1.070000 0.000000 6 H 2.148263 2.431183 3.283061 1.070000 1.747303 7 H 2.148263 2.952619 2.734390 1.070000 1.747303 6 7 6 H 0.000000 7 H 1.747303 0.000000 Stoichiometry C2H4O Framework group C1[X(C2H4O)] Deg. of freedom 15 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 -0.232099 0.452262 0.000000 2 1 0 -0.358785 1.514736 0.000000 3 8 0 -1.236751 -0.305528 0.000000 4 6 0 1.184564 -0.151613 0.000000 5 1 0 1.314809 -0.755633 -0.873554 6 1 0 1.908245 0.636541 -0.000195 7 1 0 1.314943 -0.755321 0.873749 --------------------------------------------------------------------- Rotational constants (GHZ): 52.7204577 10.0231194 8.8771400 Standard basis: 6-31G(d,p) (6D, 7F) There are 65 symmetry adapted cartesian basis functions of A symmetry. There are 65 symmetry adapted basis functions of A symmetry. 65 basis functions, 112 primitive gaussians, 65 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 68.6910306602 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 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= 65 RedAO= T EigKep= 6.63D-03 NBF= 65 NBsUse= 65 1.00D-06 EigRej= -1.00D+00 NBFU= 65 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3221787. 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) = -153.827786440 A.U. after 12 cycles NFock= 12 Conv=0.85D-08 -V/T= 2.0095 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14888 -10.28407 -10.19320 -1.01936 -0.75103 Alpha occ. eigenvalues -- -0.59498 -0.47068 -0.44485 -0.42698 -0.39862 Alpha occ. eigenvalues -- -0.35135 -0.25377 Alpha virt. eigenvalues -- -0.03897 0.11461 0.12224 0.17557 0.17749 Alpha virt. eigenvalues -- 0.23665 0.25823 0.52112 0.52134 0.56012 Alpha virt. eigenvalues -- 0.59426 0.62730 0.70661 0.75304 0.84874 Alpha virt. eigenvalues -- 0.85084 0.85477 0.91021 0.93497 0.98695 Alpha virt. eigenvalues -- 1.07668 1.20946 1.27806 1.39028 1.45329 Alpha virt. eigenvalues -- 1.59939 1.71229 1.76091 1.79386 1.89246 Alpha virt. eigenvalues -- 1.95677 2.02776 2.03601 2.07902 2.10008 Alpha virt. eigenvalues -- 2.25508 2.29899 2.33600 2.51308 2.57592 Alpha virt. eigenvalues -- 2.60194 2.66011 2.85159 2.88804 2.93402 Alpha virt. eigenvalues -- 2.99841 3.25107 3.36931 3.44805 3.52582 Alpha virt. eigenvalues -- 3.76332 4.16568 4.51849 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14888 -10.28407 -10.19320 -1.01936 -0.75103 1 1 C 1S 0.00002 0.99287 -0.00123 -0.11409 -0.07710 2 2S 0.00056 0.04823 -0.00029 0.22360 0.15714 3 2PX -0.00009 -0.00051 -0.00006 -0.13270 0.16576 4 2PY -0.00009 -0.00025 0.00009 -0.10574 0.01624 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00224 -0.00959 0.00426 0.08576 0.12086 7 3PX 0.00165 -0.00224 0.00234 0.01476 0.03473 8 3PY 0.00145 -0.00078 -0.00091 0.01570 0.00582 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00038 -0.00887 -0.00040 0.00838 0.00280 11 4YY -0.00019 -0.00883 -0.00017 -0.00510 -0.00309 12 4ZZ -0.00001 -0.00957 -0.00017 -0.01784 -0.00596 13 4XY -0.00033 0.00041 0.00013 0.02262 -0.01457 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00001 -0.00047 -0.00012 0.03529 0.05526 17 2S -0.00037 0.00228 0.00013 -0.00641 0.01493 18 3PX -0.00001 0.00009 -0.00010 -0.00120 0.00270 19 3PY 0.00006 0.00019 -0.00005 -0.00694 -0.00431 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 O 1S 0.99284 -0.00013 -0.00005 -0.19499 0.05700 22 2S 0.02584 0.00016 -0.00022 0.43037 -0.12901 23 2PX 0.00082 -0.00007 -0.00005 0.12278 0.01871 24 2PY 0.00062 -0.00002 -0.00001 0.09120 -0.01160 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 3S 0.01206 -0.00107 0.00067 0.40040 -0.14543 27 3PX 0.00091 -0.00096 0.00009 0.04504 0.00999 28 3PY 0.00063 -0.00095 0.00025 0.03269 -0.00086 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4XX -0.00766 -0.00024 -0.00007 0.00376 0.00542 31 4YY -0.00777 -0.00012 -0.00006 -0.00262 0.00102 32 4ZZ -0.00791 0.00026 -0.00026 -0.00491 0.00018 33 4XY 0.00018 -0.00032 0.00001 0.01156 0.00099 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4 C 1S 0.00001 0.00100 0.99288 -0.01948 -0.18323 37 2S 0.00008 -0.00005 0.05032 0.03530 0.35355 38 2PX -0.00004 0.00023 0.00004 -0.02705 -0.02584 39 2PY 0.00001 -0.00014 -0.00002 0.00424 0.02117 40 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 3S -0.00016 0.00293 -0.01740 0.01715 0.30264 42 3PX 0.00012 -0.00145 0.00110 -0.00475 -0.00112 43 3PY -0.00023 0.00127 -0.00049 -0.00697 0.00882 44 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4XX -0.00002 -0.00047 -0.00927 0.00661 -0.00518 46 4YY 0.00002 -0.00023 -0.00907 -0.00159 -0.00748 47 4ZZ 0.00003 -0.00020 -0.00902 -0.00153 -0.00904 48 4XY -0.00001 0.00011 0.00012 -0.00217 -0.00361 49 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 5 H 1S 0.00001 -0.00010 -0.00014 0.00842 0.11978 52 2S -0.00001 0.00046 0.00277 0.00040 0.03026 53 3PX -0.00005 -0.00003 -0.00002 -0.00068 -0.00172 54 3PY 0.00001 0.00002 -0.00009 0.00077 0.00685 55 3PZ -0.00002 0.00008 -0.00016 0.00081 0.00944 56 6 H 1S 0.00004 -0.00014 -0.00013 0.00679 0.12409 57 2S -0.00017 -0.00003 0.00275 -0.00039 0.03067 58 3PX 0.00006 -0.00007 0.00009 -0.00018 -0.00877 59 3PY -0.00001 -0.00004 0.00016 -0.00059 -0.00840 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 7 H 1S 0.00001 -0.00010 -0.00014 0.00841 0.11978 62 2S -0.00001 0.00046 0.00277 0.00040 0.03026 63 3PX -0.00005 -0.00003 -0.00002 -0.00068 -0.00172 64 3PY 0.00001 0.00002 -0.00009 0.00077 0.00685 65 3PZ 0.00002 -0.00008 0.00016 -0.00081 -0.00945 6 7 8 9 10 O O O O O Eigenvalues -- -0.59498 -0.47068 -0.44485 -0.42698 -0.39862 1 1 C 1S -0.13997 0.04978 0.00000 0.00228 -0.00781 2 2S 0.30133 -0.11955 0.00000 -0.01290 0.03052 3 2PX 0.01511 -0.09338 -0.00001 0.34724 -0.15993 4 2PY 0.22763 0.31372 0.00000 -0.04712 -0.20537 5 2PZ 0.00000 0.00000 0.19747 0.00001 0.00000 6 3S 0.27721 -0.11461 0.00000 -0.00232 -0.01200 7 3PX 0.03244 -0.04446 -0.00001 0.11604 -0.01663 8 3PY 0.07230 0.09364 0.00000 -0.01584 -0.03786 9 3PZ 0.00000 0.00000 0.10356 0.00000 0.00000 10 4XX -0.01569 0.00647 0.00000 0.00147 0.01065 11 4YY -0.00008 0.00312 0.00000 -0.00132 -0.01377 12 4ZZ -0.01084 0.00364 0.00000 0.00261 -0.00454 13 4XY -0.00646 0.00087 0.00000 -0.00312 0.01865 14 4XZ 0.00000 0.00000 0.00335 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.01008 0.00000 0.00000 16 2 H 1S 0.23194 0.12505 0.00000 -0.05600 -0.11701 17 2S 0.11633 0.11123 0.00000 -0.04179 -0.11866 18 3PX 0.00268 0.00006 0.00000 0.00539 -0.00302 19 3PY -0.01375 -0.00359 0.00000 0.00250 0.00214 20 3PZ 0.00000 0.00000 0.00367 0.00000 0.00000 21 3 O 1S 0.07006 -0.05709 0.00000 -0.05235 0.04141 22 2S -0.16040 0.11975 0.00000 0.09894 -0.07866 23 2PX 0.04799 -0.29783 0.00000 -0.13889 0.29021 24 2PY 0.11360 0.01610 0.00001 -0.30978 0.20081 25 2PZ 0.00000 0.00000 0.16156 0.00001 0.00001 26 3S -0.20919 0.23747 -0.00001 0.26380 -0.19168 27 3PX 0.02915 -0.15519 0.00000 -0.05694 0.15941 28 3PY 0.06046 0.01790 0.00001 -0.16252 0.11333 29 3PZ 0.00000 0.00000 0.09313 0.00001 0.00000 30 4XX 0.00398 -0.02517 0.00000 -0.00581 0.01560 31 4YY 0.01020 0.00381 0.00000 -0.02117 0.00633 32 4ZZ -0.00171 -0.00055 0.00000 -0.00318 0.00064 33 4XY 0.00948 -0.00468 0.00000 -0.01243 0.01150 34 4XZ 0.00000 0.00000 0.01015 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00647 0.00000 0.00000 36 4 C 1S 0.07069 -0.01556 0.00000 0.00449 0.00002 37 2S -0.13981 0.02762 0.00000 -0.00851 -0.00083 38 2PX -0.11034 0.28480 0.00000 -0.15823 0.17249 39 2PY 0.10405 0.10729 -0.00001 0.30324 0.28970 40 2PZ 0.00000 0.00000 0.40647 0.00001 0.00000 41 3S -0.15917 0.03500 0.00000 -0.00584 -0.00257 42 3PX -0.02552 0.10920 0.00000 -0.08606 0.07763 43 3PY 0.02849 0.05119 0.00000 0.12687 0.11493 44 3PZ 0.00000 0.00000 0.17706 0.00001 0.00000 45 4XX 0.01141 -0.00928 0.00000 0.01282 0.01045 46 4YY 0.00433 0.00843 -0.00001 0.00045 0.00230 47 4ZZ -0.00274 -0.00239 0.00001 -0.01416 -0.01169 48 4XY -0.00843 0.01033 0.00000 -0.00086 0.01652 49 4XZ 0.00000 0.00000 -0.00170 0.00000 0.00000 50 4YZ 0.00000 0.00000 -0.01691 -0.00001 -0.00001 51 5 H 1S -0.09416 0.00047 -0.20848 -0.12892 -0.09914 52 2S -0.04714 0.00110 -0.16216 -0.09727 -0.09294 53 3PX -0.00066 0.00598 0.00216 -0.00214 0.00380 54 3PY -0.00260 0.00201 -0.00724 0.00164 0.00303 55 3PZ -0.00612 0.00050 -0.00186 -0.00586 -0.00449 56 6 H 1S -0.05714 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0.00000 0.03789 0.00000 -0.00019 0.01020 11 4YY 0.00000 -0.03891 0.00000 -0.00082 0.02437 12 4ZZ 0.00000 0.00118 0.00000 -0.00192 -0.00311 13 4XY 0.00000 -0.01247 0.00000 0.00007 -0.01454 14 4XZ -0.02515 0.00000 0.02096 0.00000 0.00000 15 4YZ -0.01247 0.00000 0.02046 0.00000 0.00000 16 2 H 1S 0.00000 -0.15530 0.00000 -0.00036 0.09387 17 2S 0.00000 -0.24430 0.00001 -0.93038 1.28087 18 3PX 0.00000 0.00045 0.00000 -0.00153 -0.00564 19 3PY 0.00000 0.00129 0.00000 -0.00400 0.00737 20 3PZ 0.00590 0.00000 0.01978 0.00000 0.00000 21 3 O 1S 0.00000 0.00083 0.00000 -0.00514 -0.00374 22 2S 0.00000 0.00538 0.00000 0.02332 0.00786 23 2PX 0.00000 -0.36773 0.00000 0.03725 0.01440 24 2PY 0.00000 0.46704 0.00000 -0.08386 0.03124 25 2PZ 0.48853 0.00000 -0.41942 0.00000 0.00000 26 3S 0.00000 -0.03879 0.00000 0.04018 0.05209 27 3PX 0.00000 -0.27128 0.00000 0.07479 0.02367 28 3PY 0.00000 0.32770 0.00000 -0.09898 0.08250 29 3PZ 0.31713 0.00000 -0.42449 0.00000 0.00001 30 4XX 0.00000 -0.01394 0.00000 0.00681 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0.00000 0.00000 0.00000 0.00000 0.00000 56 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 2S -0.00002 0.00000 0.00000 0.00000 0.00000 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00001 0.00001 0.00001 -0.00001 0.00000 63 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 4 C 1S 2.05232 37 2S -0.01230 0.30684 38 2PX 0.00000 0.00000 0.38879 39 2PY 0.00000 0.00000 0.00000 0.40670 40 2PZ 0.00000 0.00000 0.00000 0.00000 0.40584 41 3S -0.03459 0.23928 0.00000 0.00000 0.00000 42 3PX 0.00000 0.00000 0.10048 0.00000 0.00000 43 3PY 0.00000 0.00000 0.00000 0.09993 0.00000 44 3PZ 0.00000 0.00000 0.00000 0.00000 0.10781 45 4XX -0.00118 -0.00554 0.00000 0.00000 0.00000 46 4YY -0.00115 -0.00544 0.00000 0.00000 0.00000 47 4ZZ -0.00117 -0.00483 0.00000 0.00000 0.00000 48 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 49 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 5 H 1S -0.00207 0.03215 0.00124 0.03275 0.06725 52 2S -0.00096 0.01502 0.00087 0.01910 0.03645 53 3PX 0.00000 0.00004 0.00112 0.00005 0.00007 54 3PY -0.00009 0.00098 0.00006 -0.00002 0.00168 55 3PZ -0.00020 0.00209 0.00009 0.00171 0.00034 56 6 H 1S -0.00199 0.03048 0.04746 0.05612 0.00000 57 2S -0.00042 0.00907 0.03279 0.03303 0.00000 58 3PX -0.00013 0.00141 0.00001 0.00190 0.00000 59 3PY -0.00016 0.00168 0.00185 -0.00001 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00123 61 7 H 1S -0.00207 0.03215 0.00125 0.03271 0.06728 62 2S -0.00096 0.01502 0.00087 0.01908 0.03646 63 3PX 0.00000 0.00004 0.00112 0.00005 0.00007 64 3PY -0.00009 0.00098 0.00006 -0.00002 0.00168 65 3PZ -0.00020 0.00209 0.00009 0.00171 0.00034 41 42 43 44 45 41 3S 0.37789 42 3PX 0.00000 0.08475 43 3PY 0.00000 0.00000 0.08871 44 3PZ 0.00000 0.00000 0.00000 0.08990 45 4XX -0.00379 0.00000 0.00000 0.00000 0.00130 46 4YY -0.00471 0.00000 0.00000 0.00000 0.00007 47 4ZZ -0.00341 0.00000 0.00000 0.00000 -0.00013 48 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 49 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 5 H 1S 0.03759 0.00093 0.01799 0.04280 -0.00113 52 2S 0.00816 0.00114 0.01884 0.03737 -0.00218 53 3PX 0.00005 0.00067 0.00000 0.00001 0.00000 54 3PY 0.00053 0.00001 0.00018 0.00037 0.00000 55 3PZ 0.00106 0.00002 0.00032 -0.00003 -0.00005 56 6 H 1S 0.03058 0.02682 0.02932 0.00000 0.00016 57 2S -0.02256 0.03224 0.02173 0.00000 0.00082 58 3PX 0.00083 0.00002 0.00042 0.00000 0.00000 59 3PY 0.00075 0.00039 0.00002 0.00000 -0.00010 60 3PZ 0.00000 0.00000 0.00000 0.00074 0.00000 61 7 H 1S 0.03759 0.00093 0.01797 0.04281 -0.00113 62 2S 0.00816 0.00115 0.01882 0.03739 -0.00218 63 3PX 0.00005 0.00067 0.00000 0.00001 0.00000 64 3PY 0.00053 0.00001 0.00018 0.00037 0.00000 65 3PZ 0.00106 0.00002 0.00032 -0.00003 -0.00005 46 47 48 49 50 46 4YY 0.00051 47 4ZZ 0.00006 0.00104 48 4XY 0.00000 0.00000 0.00105 49 4XZ 0.00000 0.00000 0.00000 0.00019 50 4YZ 0.00000 0.00000 0.00000 0.00000 0.00095 51 5 H 1S -0.00072 0.00155 0.00009 0.00009 0.00286 52 2S -0.00038 0.00196 0.00002 0.00002 0.00051 53 3PX -0.00001 0.00000 -0.00005 0.00001 0.00000 54 3PY 0.00000 -0.00008 0.00000 0.00000 0.00002 55 3PZ -0.00006 0.00002 0.00001 0.00000 0.00002 56 6 H 1S 0.00068 -0.00123 0.00354 0.00000 0.00000 57 2S 0.00148 -0.00262 0.00079 0.00000 0.00000 58 3PX -0.00003 -0.00004 0.00002 0.00000 0.00000 59 3PY 0.00000 -0.00001 0.00006 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00001 -0.00008 61 7 H 1S -0.00072 0.00155 0.00009 0.00009 0.00286 62 2S -0.00039 0.00197 0.00002 0.00002 0.00051 63 3PX -0.00001 0.00000 -0.00005 0.00001 0.00000 64 3PY 0.00000 -0.00008 0.00000 0.00000 0.00002 65 3PZ -0.00006 0.00002 0.00001 0.00000 0.00002 51 52 53 54 55 51 5 H 1S 0.21496 52 2S 0.09904 0.11618 53 3PX 0.00000 0.00000 0.00016 54 3PY 0.00000 0.00000 0.00000 0.00026 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00037 56 6 H 1S -0.00044 -0.00605 0.00003 0.00008 0.00001 57 2S -0.00673 -0.01489 0.00013 0.00020 -0.00008 58 3PX 0.00000 -0.00005 0.00000 0.00000 0.00000 59 3PY 0.00006 0.00011 0.00000 0.00000 0.00000 60 3PZ 0.00005 0.00016 0.00000 0.00000 0.00000 61 7 H 1S -0.00032 -0.00453 0.00000 0.00000 0.00012 62 2S -0.00454 -0.00969 0.00000 0.00000 0.00026 63 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 3PZ 0.00012 0.00026 0.00000 0.00000 0.00001 56 57 58 59 60 56 6 H 1S 0.21867 57 2S 0.11382 0.16352 58 3PX 0.00000 0.00000 0.00029 59 3PY 0.00000 0.00000 0.00000 0.00032 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00014 61 7 H 1S -0.00044 -0.00673 0.00000 0.00006 0.00005 62 2S -0.00604 -0.01489 -0.00005 0.00011 0.00016 63 3PX 0.00003 0.00013 0.00000 0.00000 0.00000 64 3PY 0.00008 0.00020 0.00000 0.00000 0.00000 65 3PZ 0.00001 -0.00008 0.00000 0.00000 0.00000 61 62 63 64 65 61 7 H 1S 0.21496 62 2S 0.09905 0.11618 63 3PX 0.00000 0.00000 0.00016 64 3PY 0.00000 0.00000 0.00000 0.00026 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00037 Gross orbital populations: 1 1 1 C 1S 1.99196 2 2S 0.73999 3 2PX 0.72360 4 2PY 0.75487 5 2PZ 0.43901 6 3S 0.47441 7 3PX 0.11691 8 3PY 0.17124 9 3PZ 0.29543 10 4XX 0.01279 11 4YY 0.00772 12 4ZZ -0.02617 13 4XY 0.02099 14 4XZ 0.00992 15 4YZ 0.00375 16 2 H 1S 0.55056 17 2S 0.34207 18 3PX 0.00181 19 3PY 0.00871 20 3PZ 0.00159 21 3 O 1S 1.99277 22 2S 0.92041 23 2PX 1.00270 24 2PY 1.06379 25 2PZ 0.76318 26 3S 1.02781 27 3PX 0.52635 28 3PY 0.58689 29 3PZ 0.51926 30 4XX -0.00392 31 4YY -0.00936 32 4ZZ -0.00701 33 4XY 0.00762 34 4XZ 0.00630 35 4YZ 0.00363 36 4 C 1S 1.99193 37 2S 0.68825 38 2PX 0.69390 39 2PY 0.72898 40 2PZ 0.73147 41 3S 0.61585 42 3PX 0.27286 43 3PY 0.31208 44 3PZ 0.35086 45 4XX -0.00708 46 4YY -0.01204 47 4ZZ -0.00813 48 4XY 0.00889 49 4XZ 0.00165 50 4YZ 0.00779 51 5 H 1S 0.53035 52 2S 0.30348 53 3PX 0.00255 54 3PY 0.00424 55 3PZ 0.00597 56 6 H 1S 0.53848 57 2S 0.33707 58 3PX 0.00484 59 3PY 0.00510 60 3PZ 0.00248 61 7 H 1S 0.53035 62 2S 0.30348 63 3PX 0.00255 64 3PY 0.00424 65 3PZ 0.00597 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.610337 0.356420 0.517918 0.310328 -0.020993 -0.016593 2 H 0.356420 0.685376 -0.047413 -0.103306 0.003963 0.005734 3 O 0.517918 -0.047413 8.002558 -0.074849 -0.000891 0.003990 4 C 0.310328 -0.103306 -0.074849 5.145581 0.380223 0.339049 5 H -0.020993 0.003963 -0.000891 0.380223 0.530019 -0.027394 6 H -0.016593 0.005734 0.003990 0.339049 -0.027394 0.610582 7 H -0.020993 0.003962 -0.000892 0.380223 -0.018328 -0.027394 7 1 C -0.020993 2 H 0.003962 3 O -0.000892 4 C 0.380223 5 H -0.018328 6 H -0.027394 7 H 0.530021 Mulliken charges: 1 1 C 0.263576 2 H 0.095264 3 O -0.400420 4 C -0.377249 5 H 0.153402 6 H 0.112026 7 H 0.153401 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.358840 3 O -0.400420 4 C 0.041580 Electronic spatial extent (au): = 168.7596 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4119 Y= 1.1852 Z= 0.0000 Tot= 2.6874 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.7250 YY= -17.3668 ZZ= -17.4871 XY= -1.3099 XZ= 0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.1987 YY= 1.1595 ZZ= 1.0392 XY= -1.3099 XZ= 0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5463 YYY= 0.4081 ZZZ= 0.0004 XYY= -0.8295 XXY= 0.4153 XXZ= 0.0001 XZZ= -0.9733 YZZ= -1.1697 YYZ= -0.0003 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -149.0690 YYYY= -41.6495 ZZZZ= -21.5312 XXXY= 1.4457 XXXZ= 0.0001 YYYX= 0.0305 YYYZ= 0.0004 ZZZX= 0.0007 ZZZY= -0.0001 XXYY= -30.0613 XXZZ= -26.7196 YYZZ= -10.2913 XXYZ= -0.0003 YYXZ= -0.0004 ZZXY= -0.6882 N-N= 6.869103066024D+01 E-N=-4.965989471087D+02 KE= 1.523830872374D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.148879 29.032114 2 O -10.284071 15.885648 3 O -10.193196 15.880130 4 O -1.019357 2.627580 5 O -0.751028 1.468910 6 O -0.594979 1.521216 7 O -0.470679 1.499802 8 O -0.444846 1.032345 9 O -0.426983 1.627793 10 O -0.398623 1.582656 11 O -0.351350 1.788536 12 O -0.253766 2.244813 13 V -0.038971 1.835397 14 V 0.114608 0.968489 15 V 0.122242 1.062546 16 V 0.175566 0.966074 17 V 0.177490 1.125825 18 V 0.236654 1.470523 19 V 0.258232 1.695321 20 V 0.521115 1.910408 21 V 0.521335 1.919592 22 V 0.560116 1.989560 23 V 0.594256 1.766203 24 V 0.627305 3.095349 25 V 0.706615 2.315378 26 V 0.753039 1.952480 27 V 0.848736 2.321834 28 V 0.850838 2.437091 29 V 0.854768 2.655190 30 V 0.910213 2.539696 31 V 0.934967 2.503412 32 V 0.986955 3.497935 33 V 1.076685 3.122010 34 V 1.209464 2.101868 35 V 1.278058 2.358633 36 V 1.390280 2.640459 37 V 1.453290 2.597683 38 V 1.599394 2.622818 39 V 1.712295 2.749039 40 V 1.760909 3.241825 41 V 1.793859 2.890911 42 V 1.892463 2.902675 43 V 1.956769 3.203709 44 V 2.027760 2.850254 45 V 2.036008 3.466206 46 V 2.079017 3.200131 47 V 2.100075 3.372085 48 V 2.255085 3.349504 49 V 2.298990 3.311005 50 V 2.335997 3.643722 51 V 2.513084 3.521856 52 V 2.575918 3.841686 53 V 2.601944 3.762384 54 V 2.660107 3.639902 55 V 2.851591 4.298979 56 V 2.888039 3.909233 57 V 2.934019 4.467425 58 V 2.998410 4.536416 59 V 3.251070 4.965092 60 V 3.369306 5.169858 61 V 3.448047 5.208288 62 V 3.525819 5.370669 63 V 3.763322 10.196237 64 V 4.165677 9.792086 65 V 4.518489 10.049843 Total kinetic energy from orbitals= 1.523830872374D+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: 13019 in NPA, 17159 in NBO ( 268435141 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99959 -10.17373 2 C 1 S Val( 2S) 0.98243 -0.25037 3 C 1 S Ryd( 3S) 0.00506 1.06541 4 C 1 S Ryd( 4S) 0.00010 3.82659 5 C 1 px Val( 2p) 0.84705 -0.02753 6 C 1 px Ryd( 3p) 0.00985 0.58502 7 C 1 py Val( 2p) 1.03369 -0.03767 8 C 1 py Ryd( 3p) 0.00400 0.77167 9 C 1 pz Val( 2p) 0.71186 -0.13178 10 C 1 pz Ryd( 3p) 0.00246 0.54610 11 C 1 dxy Ryd( 3d) 0.00125 2.44531 12 C 1 dxz Ryd( 3d) 0.00091 2.06481 13 C 1 dyz Ryd( 3d) 0.00037 1.99483 14 C 1 dx2y2 Ryd( 3d) 0.00282 2.64817 15 C 1 dz2 Ryd( 3d) 0.00029 2.29951 16 H 2 S Val( 1S) 0.83686 0.05172 17 H 2 S Ryd( 2S) 0.00334 0.57072 18 H 2 px Ryd( 2p) 0.00009 2.46093 19 H 2 py Ryd( 2p) 0.00052 3.03365 20 H 2 pz Ryd( 2p) 0.00005 2.21194 21 O 3 S Cor( 1S) 1.99984 -18.90889 22 O 3 S Val( 2S) 1.73522 -0.90302 23 O 3 S Ryd( 3S) 0.00132 1.44621 24 O 3 S Ryd( 4S) 0.00001 3.48647 25 O 3 px Val( 2p) 1.69009 -0.27923 26 O 3 px Ryd( 3p) 0.00144 1.12283 27 O 3 py Val( 2p) 1.77404 -0.27066 28 O 3 py Ryd( 3p) 0.00214 1.10641 29 O 3 pz Val( 2p) 1.31443 -0.24091 30 O 3 pz Ryd( 3p) 0.00016 0.98572 31 O 3 dxy Ryd( 3d) 0.00419 2.28378 32 O 3 dxz Ryd( 3d) 0.00238 1.82512 33 O 3 dyz Ryd( 3d) 0.00137 1.82472 34 O 3 dx2y2 Ryd( 3d) 0.00353 2.00521 35 O 3 dz2 Ryd( 3d) 0.00123 1.98930 36 C 4 S Cor( 1S) 1.99943 -10.06520 37 C 4 S Val( 2S) 1.13975 -0.28408 38 C 4 S Ryd( 3S) 0.00025 1.19311 39 C 4 S Ryd( 4S) 0.00001 4.32065 40 C 4 px Val( 2p) 1.12737 -0.10303 41 C 4 px Ryd( 3p) 0.00140 0.54372 42 C 4 py Val( 2p) 1.24467 -0.09768 43 C 4 py Ryd( 3p) 0.00207 0.61860 44 C 4 pz Val( 2p) 1.26684 -0.09822 45 C 4 pz Ryd( 3p) 0.00028 0.59781 46 C 4 dxy Ryd( 3d) 0.00084 2.39459 47 C 4 dxz Ryd( 3d) 0.00014 1.99440 48 C 4 dyz Ryd( 3d) 0.00069 2.53677 49 C 4 dx2y2 Ryd( 3d) 0.00034 2.19544 50 C 4 dz2 Ryd( 3d) 0.00058 2.39923 51 H 5 S Val( 1S) 0.73673 0.09233 52 H 5 S Ryd( 2S) 0.00078 0.61819 53 H 5 px Ryd( 2p) 0.00010 2.29807 54 H 5 py Ryd( 2p) 0.00016 2.56490 55 H 5 pz Ryd( 2p) 0.00025 2.80566 56 H 6 S Val( 1S) 0.76334 0.08192 57 H 6 S Ryd( 2S) 0.00146 0.62012 58 H 6 px Ryd( 2p) 0.00022 2.64864 59 H 6 py Ryd( 2p) 0.00022 2.70219 60 H 6 pz Ryd( 2p) 0.00007 2.31393 61 H 7 S Val( 1S) 0.73673 0.09232 62 H 7 S Ryd( 2S) 0.00078 0.61819 63 H 7 px Ryd( 2p) 0.00010 2.29809 64 H 7 py Ryd( 2p) 0.00016 2.56467 65 H 7 pz Ryd( 2p) 0.00025 2.80586 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.39828 1.99959 3.57503 0.02711 5.60172 H 2 0.15915 0.00000 0.83686 0.00400 0.84085 O 3 -0.53140 1.99984 6.51379 0.01778 8.53140 C 4 -0.78466 1.99943 4.77863 0.00660 6.78466 H 5 0.26197 0.00000 0.73673 0.00130 0.73803 H 6 0.23469 0.00000 0.76334 0.00197 0.76531 H 7 0.26197 0.00000 0.73673 0.00130 0.73803 ======================================================================= * Total * 0.00000 5.99886 17.94110 0.06004 24.00000 Natural Population -------------------------------------------------------- Core 5.99886 ( 99.9810% of 6) Valence 17.94110 ( 99.6728% of 18) Natural Minimal Basis 23.93996 ( 99.7498% of 24) Natural Rydberg Basis 0.06004 ( 0.2502% of 24) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.98)2p( 2.59)3S( 0.01)3p( 0.02)3d( 0.01) H 2 1S( 0.84) O 3 [core]2S( 1.74)2p( 4.78)3d( 0.01) C 4 [core]2S( 1.14)2p( 3.64) H 5 1S( 0.74) H 6 1S( 0.76) H 7 1S( 0.74) 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 23.81869 0.18131 3 7 0 2 0 0 0.06 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 5.99885 ( 99.981% of 6) Valence Lewis 17.81984 ( 98.999% of 18) ================== ============================ Total Lewis 23.81869 ( 99.245% of 24) ----------------------------------------------------- Valence non-Lewis 0.15044 ( 0.627% of 24) Rydberg non-Lewis 0.03086 ( 0.129% of 24) ================== ============================ Total non-Lewis 0.18131 ( 0.755% of 24) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99349) BD ( 1) C 1 - H 2 ( 59.37%) 0.7705* C 1 s( 34.30%)p 1.91( 65.63%)d 0.00( 0.07%) -0.0001 0.5852 0.0243 0.0008 -0.1210 -0.0114 0.8008 -0.0113 0.0000 0.0000 -0.0052 0.0000 0.0000 -0.0242 -0.0086 ( 40.63%) 0.6374* H 2 s( 99.94%)p 0.00( 0.06%) 0.9996 0.0111 0.0046 -0.0236 0.0000 2. (1.99820) BD ( 1) C 1 - O 3 ( 34.20%) 0.5848* C 1 s( 30.19%)p 2.31( 69.69%)d 0.00( 0.12%) 0.0000 -0.5466 0.0555 0.0038 0.6644 0.0693 0.4993 0.0367 0.0000 0.0000 -0.0309 0.0000 0.0000 -0.0101 0.0137 ( 65.80%) 0.8112* O 3 s( 37.49%)p 1.66( 62.15%)d 0.01( 0.35%) 0.0000 -0.6118 0.0246 -0.0001 -0.6221 -0.0065 -0.4843 -0.0068 0.0000 0.0000 -0.0508 0.0000 0.0000 -0.0146 0.0269 3. (1.99518) BD ( 2) C 1 - O 3 ( 34.57%) 0.5879* C 1 s( 0.00%)p 1.00( 99.86%)d 0.00( 0.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9980 -0.0508 0.0000 -0.0307 -0.0220 0.0000 0.0000 ( 65.43%) 0.8089* O 3 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9985 0.0104 0.0000 0.0427 0.0322 0.0000 0.0000 4. (1.99629) BD ( 1) C 1 - C 4 ( 47.98%) 0.6927* C 1 s( 35.62%)p 1.81( 64.33%)d 0.00( 0.05%) 0.0001 0.5968 0.0071 0.0010 0.7332 0.0063 -0.3250 0.0083 0.0000 0.0000 -0.0148 0.0000 0.0000 0.0157 -0.0076 ( 52.02%) 0.7212* C 4 s( 24.77%)p 3.03( 75.18%)d 0.00( 0.05%) 0.0002 0.4977 -0.0070 0.0003 -0.7926 -0.0060 0.3515 -0.0008 0.0000 0.0000 -0.0151 0.0000 0.0000 0.0130 -0.0100 5. (1.97672) BD ( 1) C 4 - H 5 ( 62.85%) 0.7928* C 4 s( 25.31%)p 2.95( 74.64%)d 0.00( 0.04%) 0.0000 0.5031 0.0015 -0.0001 0.0998 0.0100 -0.4866 -0.0019 -0.7068 0.0051 -0.0022 -0.0017 0.0163 -0.0057 0.0113 ( 37.15%) 0.6095* H 5 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0001 -0.0031 0.0122 0.0171 6. (1.99086) BD ( 1) C 4 - H 6 ( 61.83%) 0.7863* C 4 s( 24.59%)p 3.06( 75.36%)d 0.00( 0.05%) -0.0001 0.4959 0.0010 -0.0002 0.5924 0.0082 0.6344 -0.0079 -0.0002 0.0000 0.0189 0.0000 0.0000 -0.0029 -0.0108 ( 38.17%) 0.6178* H 6 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0012 -0.0153 -0.0148 0.0000 7. (1.97672) BD ( 1) C 4 - H 7 ( 62.85%) 0.7928* C 4 s( 25.31%)p 2.95( 74.64%)d 0.00( 0.04%) 0.0000 0.5031 0.0015 -0.0001 0.0999 0.0100 -0.4863 -0.0019 0.7070 -0.0051 -0.0022 0.0017 -0.0163 -0.0057 0.0113 ( 37.15%) 0.6095* H 7 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0001 -0.0031 0.0122 -0.0171 8. (1.99958) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99984) CR ( 1) O 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99943) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.98665) LP ( 1) O 3 s( 62.52%)p 0.60( 37.44%)d 0.00( 0.04%) -0.0003 0.7906 0.0125 -0.0001 -0.4773 -0.0006 -0.3828 0.0002 0.0000 0.0000 -0.0145 0.0000 0.0000 -0.0035 0.0116 12. (1.90573) LP ( 2) O 3 s( 0.01%)p 1.00( 99.81%)d 0.00( 0.18%) -0.0001 0.0070 -0.0062 -0.0001 -0.6181 0.0084 0.7848 -0.0089 0.0000 0.0000 0.0116 0.0000 0.0000 -0.0411 0.0007 13. (0.01008) RY*( 1) C 1 s( 15.29%)p 5.41( 82.78%)d 0.13( 1.92%) 0.0000 0.0464 0.3835 -0.0609 -0.0717 0.7921 -0.0349 0.4406 0.0000 0.0000 0.0021 0.0000 0.0000 0.1374 -0.0183 14. (0.00341) RY*( 2) C 1 s( 22.80%)p 0.40( 9.20%)d 2.98( 68.00%) 0.0000 0.0010 0.4773 0.0148 -0.0009 -0.2136 -0.0377 0.2119 0.0000 0.0000 0.2428 0.0000 0.0000 -0.7881 -0.0019 15. (0.00161) RY*( 3) C 1 s( 0.00%)p 1.00( 72.53%)d 0.38( 27.47%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0580 0.8497 0.0000 0.5211 -0.0566 0.0000 0.0000 16. (0.00113) RY*( 4) C 1 s( 11.93%)p 5.46( 65.11%)d 1.92( 22.96%) 0.0000 0.0038 0.3315 0.0967 -0.0171 0.2994 -0.0300 -0.7485 0.0000 0.0000 -0.4237 0.0000 0.0000 -0.2091 0.0794 17. (0.00009) RY*( 5) C 1 s( 54.62%)p 0.30( 16.29%)d 0.53( 29.09%) 18. (0.00007) RY*( 6) C 1 s( 34.46%)p 0.42( 14.62%)d 1.48( 50.92%) 19. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( 27.33%)d 2.66( 72.67%) 20. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 0.29%)d99.99( 99.71%) 21. (0.00001) RY*( 9) C 1 s( 58.89%)p 0.20( 11.60%)d 0.50( 29.51%) 22. (0.00001) RY*(10) C 1 s( 1.89%)p 0.40( 0.75%)d51.45( 97.35%) 23. (0.00347) RY*( 1) H 2 s( 99.35%)p 0.01( 0.65%) -0.0099 0.9967 -0.0709 0.0386 0.0000 24. (0.00005) RY*( 2) H 2 s( 0.56%)p99.99( 99.44%) 25. (0.00005) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 26. (0.00002) RY*( 4) H 2 s( 0.15%)p99.99( 99.85%) 27. (0.00310) RY*( 1) O 3 s( 1.06%)p93.63( 98.86%)d 0.08( 0.09%) 0.0000 -0.0003 0.1019 -0.0132 -0.0065 -0.6194 0.0126 0.7776 0.0000 0.0000 -0.0189 0.0000 0.0000 0.0228 0.0012 28. (0.00024) RY*( 2) O 3 s( 37.13%)p 1.22( 45.39%)d 0.47( 17.48%) 0.0000 0.0160 0.6088 -0.0211 0.0347 -0.4814 0.0302 -0.4690 0.0000 -0.0001 -0.3601 0.0000 0.0000 -0.1298 0.1683 29. (0.00010) RY*( 3) O 3 s( 41.16%)p 0.06( 2.40%)d 1.37( 56.44%) 0.0000 -0.0117 0.5928 0.2450 -0.0094 0.1399 -0.0238 0.0613 0.0000 -0.0002 0.7028 0.0000 0.0000 -0.1940 -0.1812 30. (0.00004) RY*( 4) O 3 s( 0.00%)p 1.00( 82.95%)d 0.21( 17.05%) 31. (0.00000) RY*( 5) O 3 s( 95.79%)p 0.00( 0.32%)d 0.04( 3.90%) 32. (0.00001) RY*( 6) O 3 s( 17.23%)p 2.87( 49.48%)d 1.93( 33.29%) 33. (0.00000) RY*( 7) O 3 s( 0.00%)p 1.00( 14.75%)d 5.78( 85.25%) 34. (0.00000) RY*( 8) O 3 s( 0.00%)p 1.00( 2.59%)d37.58( 97.41%) 35. (0.00000) RY*( 9) O 3 s( 7.50%)p 0.10( 0.75%)d12.24( 91.75%) 36. (0.00000) RY*(10) O 3 s( 0.12%)p29.10( 3.41%)d99.99( 96.47%) 37. (0.00262) RY*( 1) C 4 s( 0.10%)p99.99( 97.45%)d24.70( 2.45%) 0.0000 -0.0008 0.0288 -0.0127 -0.0031 0.5325 0.0085 0.8311 0.0000 -0.0001 -0.0671 0.0000 0.0000 -0.1412 0.0106 38. (0.00071) RY*( 2) C 4 s( 26.77%)p 2.33( 62.40%)d 0.40( 10.82%) 0.0000 -0.0095 0.5169 -0.0204 -0.0081 0.6335 0.0092 -0.4718 0.0000 0.0001 -0.2951 0.0000 0.0000 -0.1358 0.0519 39. (0.00039) RY*( 3) C 4 s( 0.00%)p 1.00( 56.33%)d 0.78( 43.67%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0133 0.7504 0.0000 -0.5980 0.2813 0.0000 -0.0001 40. (0.00008) RY*( 4) C 4 s( 15.77%)p 1.95( 30.67%)d 3.40( 53.57%) 41. (0.00003) RY*( 5) C 4 s( 46.60%)p 0.05( 2.18%)d 1.10( 51.22%) 42. (0.00000) RY*( 6) C 4 s( 86.07%)p 0.05( 4.73%)d 0.11( 9.20%) 43. (0.00000) RY*( 7) C 4 s( 0.00%)p 1.00( 38.84%)d 1.57( 61.16%) 44. (0.00000) RY*( 8) C 4 s( 0.00%)p 1.00( 4.89%)d19.46( 95.11%) 45. (0.00000) RY*( 9) C 4 s( 15.77%)p 0.11( 1.79%)d 5.23( 82.43%) 46. (0.00000) RY*(10) C 4 s( 8.93%)p 0.10( 0.90%)d10.10( 90.18%) 47. (0.00080) RY*( 1) H 5 s( 97.07%)p 0.03( 2.93%) -0.0008 0.9852 -0.1505 0.0732 -0.0365 48. (0.00008) RY*( 2) H 5 s( 2.11%)p46.48( 97.89%) 49. (0.00008) RY*( 3) H 5 s( 0.62%)p99.99( 99.38%) 50. (0.00000) RY*( 4) H 5 s( 0.25%)p99.99( 99.75%) 51. (0.00147) RY*( 1) H 6 s( 99.30%)p 0.01( 0.70%) -0.0008 0.9965 -0.0432 0.0719 0.0000 52. (0.00008) RY*( 2) H 6 s( 0.65%)p99.99( 99.35%) 53. (0.00007) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 54. (0.00001) RY*( 4) H 6 s( 0.10%)p99.99( 99.90%) 55. (0.00080) RY*( 1) H 7 s( 97.06%)p 0.03( 2.94%) -0.0008 0.9852 -0.1505 0.0732 0.0365 56. (0.00008) RY*( 2) H 7 s( 2.11%)p46.43( 97.89%) 57. (0.00008) RY*( 3) H 7 s( 0.62%)p99.99( 99.38%) 58. (0.00000) RY*( 4) H 7 s( 0.25%)p99.99( 99.75%) 59. (0.04613) BD*( 1) C 1 - H 2 ( 40.63%) 0.6374* C 1 s( 34.30%)p 1.91( 65.63%)d 0.00( 0.07%) 0.0001 -0.5852 -0.0243 -0.0008 0.1210 0.0114 -0.8008 0.0113 0.0000 0.0000 0.0052 0.0000 0.0000 0.0242 0.0086 ( 59.37%) -0.7705* H 2 s( 99.94%)p 0.00( 0.06%) -0.9996 -0.0111 -0.0046 0.0236 0.0000 60. (0.00738) BD*( 1) C 1 - O 3 ( 65.80%) 0.8112* C 1 s( 30.19%)p 2.31( 69.69%)d 0.00( 0.12%) 0.0000 -0.5466 0.0555 0.0038 0.6644 0.0693 0.4993 0.0367 0.0000 0.0000 -0.0309 0.0000 0.0000 -0.0101 0.0137 ( 34.20%) -0.5848* O 3 s( 37.49%)p 1.66( 62.15%)d 0.01( 0.35%) 0.0000 -0.6118 0.0246 -0.0001 -0.6221 -0.0065 -0.4843 -0.0068 0.0000 0.0000 -0.0508 0.0000 0.0000 -0.0146 0.0269 61. (0.03711) BD*( 2) C 1 - O 3 ( 65.43%) 0.8089* C 1 s( 0.00%)p 1.00( 99.86%)d 0.00( 0.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9980 -0.0508 0.0000 -0.0307 -0.0220 0.0000 0.0000 ( 34.57%) -0.5879* O 3 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9985 0.0104 0.0000 0.0427 0.0322 0.0000 0.0000 62. (0.04491) BD*( 1) C 1 - C 4 ( 52.02%) 0.7212* C 1 s( 35.62%)p 1.81( 64.33%)d 0.00( 0.05%) 0.0001 0.5968 0.0071 0.0010 0.7332 0.0063 -0.3250 0.0083 0.0000 0.0000 -0.0148 0.0000 0.0000 0.0157 -0.0076 ( 47.98%) -0.6927* C 4 s( 24.77%)p 3.03( 75.18%)d 0.00( 0.05%) 0.0002 0.4977 -0.0070 0.0003 -0.7926 -0.0060 0.3515 -0.0008 0.0000 0.0000 -0.0151 0.0000 0.0000 0.0130 -0.0100 63. (0.00445) BD*( 1) C 4 - H 5 ( 37.15%) 0.6095* C 4 s( 25.31%)p 2.95( 74.64%)d 0.00( 0.04%) 0.0000 -0.5031 -0.0015 0.0001 -0.0998 -0.0100 0.4866 0.0019 0.7068 -0.0051 0.0022 0.0017 -0.0163 0.0057 -0.0113 ( 62.85%) -0.7928* H 5 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0001 0.0031 -0.0122 -0.0171 64. (0.00600) BD*( 1) C 4 - H 6 ( 38.17%) 0.6178* C 4 s( 24.59%)p 3.06( 75.36%)d 0.00( 0.05%) 0.0001 -0.4959 -0.0010 0.0002 -0.5924 -0.0082 -0.6344 0.0079 0.0002 0.0000 -0.0189 0.0000 0.0000 0.0029 0.0108 ( 61.83%) -0.7863* H 6 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0012 0.0153 0.0148 0.0000 65. (0.00445) BD*( 1) C 4 - H 7 ( 37.15%) 0.6095* C 4 s( 25.31%)p 2.95( 74.64%)d 0.00( 0.04%) 0.0000 -0.5031 -0.0015 0.0001 -0.0999 -0.0100 0.4863 0.0019 -0.7070 0.0051 0.0022 -0.0017 0.0163 0.0057 -0.0113 ( 62.85%) -0.7928* H 7 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0001 0.0031 -0.0122 0.0171 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 96.8 90.0 99.5 2.7 -- -- -- 3. BD ( 2) C 1 - O 3 90.0 217.0 0.0 0.0 90.0 0.0 0.0 90.0 6. BD ( 1) C 4 - H 6 90.0 47.4 90.0 46.2 1.2 -- -- -- 11. LP ( 1) O 3 -- -- 90.0 218.7 -- -- -- -- 12. LP ( 2) O 3 -- -- 90.0 128.2 -- -- -- -- 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 / 27. RY*( 1) O 3 1.28 1.69 0.042 1. BD ( 1) C 1 - H 2 / 37. RY*( 1) C 4 0.87 1.25 0.029 1. BD ( 1) C 1 - H 2 / 63. BD*( 1) C 4 - H 5 0.60 1.05 0.022 1. BD ( 1) C 1 - H 2 / 65. BD*( 1) C 4 - H 7 0.60 1.05 0.022 2. BD ( 1) C 1 - O 3 / 13. RY*( 1) C 1 1.02 1.67 0.037 2. BD ( 1) C 1 - O 3 / 37. RY*( 1) C 4 0.52 1.67 0.026 2. BD ( 1) C 1 - O 3 / 64. BD*( 1) C 4 - H 6 0.60 1.47 0.027 3. BD ( 2) C 1 - O 3 / 63. BD*( 1) C 4 - H 5 1.02 0.85 0.026 3. BD ( 2) C 1 - O 3 / 65. BD*( 1) C 4 - H 7 1.03 0.85 0.026 4. BD ( 1) C 1 - C 4 / 27. RY*( 1) O 3 1.35 1.75 0.043 5. BD ( 1) C 4 - H 5 / 15. RY*( 3) C 1 0.67 1.46 0.028 5. BD ( 1) C 4 - H 5 / 59. BD*( 1) C 1 - H 2 1.19 1.01 0.031 5. BD ( 1) C 4 - H 5 / 61. BD*( 2) C 1 - O 3 3.80 0.52 0.040 6. BD ( 1) C 4 - H 6 / 16. RY*( 4) C 1 0.67 1.72 0.030 6. BD ( 1) C 4 - H 6 / 60. BD*( 1) C 1 - O 3 3.47 1.05 0.054 7. BD ( 1) C 4 - H 7 / 15. RY*( 3) C 1 0.67 1.46 0.028 7. BD ( 1) C 4 - H 7 / 59. BD*( 1) C 1 - H 2 1.19 1.01 0.031 7. BD ( 1) C 4 - H 7 / 61. BD*( 2) C 1 - O 3 3.80 0.52 0.040 8. CR ( 1) C 1 / 38. RY*( 2) C 4 0.87 11.10 0.088 9. CR ( 1) O 3 / 13. RY*( 1) C 1 4.24 19.58 0.258 10. CR ( 1) C 4 / 47. RY*( 1) H 5 0.51 10.74 0.066 10. CR ( 1) C 4 / 55. RY*( 1) H 7 0.51 10.74 0.066 11. LP ( 1) O 3 / 13. RY*( 1) C 1 9.49 1.39 0.103 11. LP ( 1) O 3 / 59. BD*( 1) C 1 - H 2 1.19 1.20 0.034 11. LP ( 1) O 3 / 62. BD*( 1) C 1 - C 4 0.91 1.07 0.028 12. LP ( 2) O 3 / 14. RY*( 2) C 1 1.71 2.34 0.058 12. LP ( 2) O 3 / 17. RY*( 5) C 1 0.56 1.68 0.028 12. LP ( 2) O 3 / 59. BD*( 1) C 1 - H 2 15.91 0.74 0.098 12. LP ( 2) O 3 / 62. BD*( 1) C 1 - C 4 17.23 0.62 0.093 12. LP ( 2) O 3 / 64. BD*( 1) C 4 - H 6 0.65 0.74 0.020 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C2H4O) 1. BD ( 1) C 1 - H 2 1.99349 -0.57335 27(v),37(v),63(v),65(v) 2. BD ( 1) C 1 - O 3 1.99820 -0.99827 13(g),64(v),37(v) 3. BD ( 2) C 1 - O 3 1.99518 -0.36579 65(v),63(v) 4. BD ( 1) C 1 - C 4 1.99629 -0.62674 27(v) 5. BD ( 1) C 4 - H 5 1.97672 -0.52585 61(v),59(v),15(v) 6. BD ( 1) C 4 - H 6 1.99086 -0.52508 60(v),16(v) 7. BD ( 1) C 4 - H 7 1.97672 -0.52585 61(v),59(v),15(v) 8. CR ( 1) C 1 1.99958 -10.17373 38(v) 9. CR ( 1) O 3 1.99984 -18.90982 13(v) 10. CR ( 1) C 4 1.99943 -10.06514 47(v),55(v) 11. LP ( 1) O 3 1.98665 -0.71279 13(v),59(v),62(v) 12. LP ( 2) O 3 1.90573 -0.26081 62(v),59(v),14(v),64(r) 17(v) 13. RY*( 1) C 1 0.01008 0.67445 14. RY*( 2) C 1 0.00341 2.07555 15. RY*( 3) C 1 0.00161 0.93420 16. RY*( 4) C 1 0.00113 1.18997 17. RY*( 5) C 1 0.00009 1.41730 18. RY*( 6) C 1 0.00007 2.70956 19. RY*( 7) C 1 0.00000 1.67266 20. RY*( 8) C 1 0.00000 2.00115 21. RY*( 9) C 1 0.00001 3.26774 22. RY*( 10) C 1 0.00001 2.26684 23. RY*( 1) H 2 0.00347 0.56656 24. RY*( 2) H 2 0.00005 2.46556 25. RY*( 3) H 2 0.00005 2.21194 26. RY*( 4) H 2 0.00002 3.02164 27. RY*( 1) O 3 0.00310 1.11906 28. RY*( 2) O 3 0.00024 1.34572 29. RY*( 3) O 3 0.00010 2.23415 30. RY*( 4) O 3 0.00004 1.10970 31. RY*( 5) O 3 0.00000 3.38248 32. RY*( 6) O 3 0.00001 1.46249 33. RY*( 7) O 3 0.00000 1.73332 34. RY*( 8) O 3 0.00000 1.79331 35. RY*( 9) O 3 0.00000 1.99262 36. RY*( 10) O 3 0.00000 1.90039 37. RY*( 1) C 4 0.00262 0.67378 38. RY*( 2) C 4 0.00071 0.92321 39. RY*( 3) C 4 0.00039 1.27007 40. RY*( 4) C 4 0.00008 1.68596 41. RY*( 5) C 4 0.00003 2.51831 42. RY*( 6) C 4 0.00000 3.37474 43. RY*( 7) C 4 0.00000 1.48368 44. RY*( 8) C 4 0.00000 2.37022 45. RY*( 9) C 4 0.00000 2.17252 46. RY*( 10) C 4 0.00000 2.30368 47. RY*( 1) H 5 0.00080 0.67495 48. RY*( 2) H 5 0.00008 2.25898 49. RY*( 3) H 5 0.00008 2.33332 50. RY*( 4) H 5 0.00000 3.01476 51. RY*( 1) H 6 0.00147 0.62540 52. RY*( 2) H 6 0.00008 2.29171 53. RY*( 3) H 6 0.00007 2.31393 54. RY*( 4) H 6 0.00001 3.04839 55. RY*( 1) H 7 0.00080 0.67501 56. RY*( 2) H 7 0.00008 2.25894 57. RY*( 3) H 7 0.00008 2.33332 58. RY*( 4) H 7 0.00000 3.01474 59. BD*( 1) C 1 - H 2 0.04613 0.48397 60. BD*( 1) C 1 - O 3 0.00738 0.52732 61. BD*( 2) C 1 - O 3 0.03711 -0.00992 62. BD*( 1) C 1 - C 4 0.04491 0.35503 63. BD*( 1) C 4 - H 5 0.00445 0.48096 64. BD*( 1) C 4 - H 6 0.00600 0.47651 65. BD*( 1) C 4 - H 7 0.00445 0.48095 ------------------------------- Total Lewis 23.81869 ( 99.2446%) Valence non-Lewis 0.15044 ( 0.6268%) Rydberg non-Lewis 0.03086 ( 0.1286%) ------------------------------- Total unit 1 24.00000 (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 0.002903088 0.088311596 -0.000171314 2 1 0.009981185 -0.021433810 0.000042162 3 8 -0.026403328 -0.057416419 0.000111327 4 6 0.032401670 -0.013133654 0.000021392 5 1 -0.005005718 0.009219587 -0.012541228 6 1 -0.008870141 -0.014809685 0.000026957 7 1 -0.005006756 0.009262385 0.012510703 ------------------------------------------------------------------- Cartesian Forces: Max 0.088311596 RMS 0.026200062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.062937253 RMS 0.016534257 Search for a local minimum. Step number 1 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.07243 0.07243 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.80209 RFO step: Lambda=-1.02804178D-02 EMin= 2.36824121D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02320222 RMS(Int)= 0.00046983 Iteration 2 RMS(Cart)= 0.00060237 RMS(Int)= 0.00012762 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00012762 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.02356 0.00000 0.06157 0.06157 2.08358 R2 2.37803 -0.06294 0.00000 -0.07747 -0.07747 2.30056 R3 2.91018 -0.01352 0.00000 -0.04575 -0.04575 2.86442 R4 2.02201 0.01625 0.00000 0.04248 0.04248 2.06449 R5 2.02201 0.01692 0.00000 0.04422 0.04422 2.06623 R6 2.02201 0.01625 0.00000 0.04248 0.04248 2.06449 A1 2.09836 -0.00317 0.00000 -0.01062 -0.01062 2.08774 A2 2.09241 -0.00726 0.00000 -0.03468 -0.03468 2.05774 A3 2.09241 0.01043 0.00000 0.04529 0.04529 2.13771 A4 1.91063 -0.00175 0.00000 -0.01361 -0.01383 1.89680 A5 1.91063 0.00609 0.00000 0.04239 0.04232 1.95295 A6 1.91063 -0.00175 0.00000 -0.01361 -0.01383 1.89680 A7 1.91063 -0.00084 0.00000 0.00171 0.00164 1.91228 A8 1.91063 -0.00091 0.00000 -0.01857 -0.01896 1.89167 A9 1.91063 -0.00084 0.00000 0.00169 0.00163 1.91226 D1 -2.09459 -0.00163 0.00000 -0.01974 -0.01960 -2.11419 D2 -0.00019 0.00000 0.00000 -0.00002 -0.00002 -0.00021 D3 2.09420 0.00163 0.00000 0.01968 0.01954 2.11374 D4 1.04700 -0.00163 0.00000 -0.01971 -0.01957 1.02743 D5 3.14140 0.00000 0.00000 0.00001 0.00001 3.14141 D6 -1.04739 0.00163 0.00000 0.01970 0.01956 -1.02783 Item Value Threshold Converged? Maximum Force 0.062937 0.000450 NO RMS Force 0.016534 0.000300 NO Maximum Displacement 0.057745 0.001800 NO RMS Displacement 0.023212 0.001200 NO Predicted change in Energy=-5.266453D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.969479 0.262755 -0.000067 2 1 0 -0.428022 -0.697719 0.001818 3 8 0 -0.343022 1.306602 -0.002086 4 6 0 -2.484739 0.222761 0.000011 5 1 0 -2.848613 0.746712 -0.886883 6 1 0 -2.865583 -0.802170 0.001804 7 1 0 -2.848604 0.749790 0.885086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102583 0.000000 3 O 1.217403 2.006127 0.000000 4 C 1.515788 2.253302 2.400347 0.000000 5 H 2.133496 2.955576 2.715572 1.092479 0.000000 6 H 2.174690 2.439797 3.287894 1.093403 1.785802 7 H 2.133497 2.955446 2.715705 1.092481 1.771972 6 7 6 H 0.000000 7 H 1.785793 0.000000 Stoichiometry C2H4O Framework group C1[X(C2H4O)] Deg. of freedom 15 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 -0.236104 0.421208 -0.000006 2 1 0 -0.355067 1.517354 0.000010 3 8 0 -1.223339 -0.291139 0.000002 4 6 0 1.172207 -0.139391 -0.000001 5 1 0 1.299382 -0.765941 -0.885875 6 1 0 1.926262 0.652399 -0.000199 7 1 0 1.299512 -0.765600 0.886097 --------------------------------------------------------------------- Rotational constants (GHZ): 55.0123056 10.1900118 9.0866534 Standard basis: 6-31G(d,p) (6D, 7F) There are 65 symmetry adapted cartesian basis functions of A symmetry. There are 65 symmetry adapted basis functions of A symmetry. 65 basis functions, 112 primitive gaussians, 65 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.4379459027 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 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= 65 RedAO= T EigKep= 6.12D-03 NBF= 65 NBsUse= 65 1.00D-06 EigRej= -1.00D+00 NBFU= 65 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kbg15\Desktop\1st year lab\ethanal.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 0.000000 0.000266 Ang= 0.03 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3221787. 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) = -153.833670808 A.U. after 11 cycles NFock= 11 Conv=0.76D-08 -V/T= 2.0093 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 0.002975894 0.015420904 -0.000027492 2 1 0.000351609 -0.006069215 0.000011606 3 8 -0.003958131 -0.007265029 0.000012943 4 6 0.004424191 -0.005031880 0.000006873 5 1 -0.001661488 0.001147391 -0.000227182 6 1 -0.000471151 0.000650326 -0.000000885 7 1 -0.001660924 0.001147504 0.000224136 ------------------------------------------------------------------- Cartesian Forces: Max 0.015420904 RMS 0.004396212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008266083 RMS 0.002539756 Search for a local minimum. Step number 2 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.88D-03 DEPred=-5.27D-03 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 1.58D-01 DXNew= 5.0454D-01 4.7329D-01 Trust test= 1.12D+00 RLast= 1.58D-01 DXMaxT set to 4.73D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.06951 0.07364 0.15487 Eigenvalues --- 0.16000 0.16000 0.16215 0.21584 0.28705 Eigenvalues --- 0.35270 0.37230 0.37230 0.38361 0.75694 RFO step: Lambda=-2.45440940D-04 EMin= 2.36824120D-03 Quartic linear search produced a step of 0.14771. Iteration 1 RMS(Cart)= 0.00972546 RMS(Int)= 0.00012200 Iteration 2 RMS(Cart)= 0.00013821 RMS(Int)= 0.00003245 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003245 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08358 0.00546 0.00909 0.00853 0.01763 2.10121 R2 2.30056 -0.00827 -0.01144 -0.00183 -0.01327 2.28729 R3 2.86442 -0.00058 -0.00676 0.00399 -0.00277 2.86165 R4 2.06449 0.00129 0.00627 -0.00175 0.00453 2.06901 R5 2.06623 -0.00045 0.00653 -0.00732 -0.00079 2.06544 R6 2.06449 0.00129 0.00627 -0.00175 0.00453 2.06902 A1 2.08774 0.00159 -0.00157 0.01516 0.01359 2.10133 A2 2.05774 -0.00398 -0.00512 -0.02118 -0.02630 2.03144 A3 2.13771 0.00239 0.00669 0.00601 0.01270 2.15041 A4 1.89680 0.00136 -0.00204 0.01093 0.00882 1.90563 A5 1.95295 0.00062 0.00625 -0.00005 0.00614 1.95909 A6 1.89680 0.00136 -0.00204 0.01092 0.00881 1.90561 A7 1.91228 -0.00074 0.00024 -0.00382 -0.00363 1.90864 A8 1.89167 -0.00191 -0.00280 -0.01448 -0.01735 1.87432 A9 1.91226 -0.00074 0.00024 -0.00383 -0.00364 1.90862 D1 -2.11419 -0.00038 -0.00290 -0.00242 -0.00531 -2.11950 D2 -0.00021 0.00000 0.00000 0.00012 0.00012 -0.00009 D3 2.11374 0.00038 0.00289 0.00265 0.00553 2.11927 D4 1.02743 -0.00038 -0.00289 -0.00285 -0.00573 1.02170 D5 3.14141 0.00000 0.00000 -0.00030 -0.00030 3.14110 D6 -1.02783 0.00038 0.00289 0.00222 0.00511 -1.02272 Item Value Threshold Converged? Maximum Force 0.008266 0.000450 NO RMS Force 0.002540 0.000300 NO Maximum Displacement 0.018825 0.001800 NO RMS Displacement 0.009775 0.001200 NO Predicted change in Energy=-2.310768D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.965032 0.272717 0.000028 2 1 0 -0.437398 -0.706031 0.001830 3 8 0 -0.336690 1.307222 -0.002206 4 6 0 -2.478489 0.221565 0.000029 5 1 0 -2.856233 0.746857 -0.883219 6 1 0 -2.857900 -0.803451 0.001766 7 1 0 -2.856319 0.749853 0.881456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111912 0.000000 3 O 1.210380 2.015774 0.000000 4 C 1.514321 2.241984 2.401241 0.000000 5 H 2.140462 2.957188 2.727323 1.094874 0.000000 6 H 2.177404 2.422461 3.288078 1.092984 1.785122 7 H 2.140453 2.957113 2.727646 1.094877 1.764677 6 7 6 H 0.000000 7 H 1.785108 0.000000 Stoichiometry C2H4O Framework group C1[X(C2H4O)] Deg. of freedom 15 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 -0.239268 0.414225 0.000076 2 1 0 -0.337487 1.521790 -0.000155 3 8 0 -1.225084 -0.288049 -0.000020 4 6 0 1.171369 -0.136476 -0.000014 5 1 0 1.310245 -0.769932 -0.882169 6 1 0 1.924739 0.655388 -0.000398 7 1 0 1.310570 -0.769351 0.882508 --------------------------------------------------------------------- Rotational constants (GHZ): 55.5651767 10.1732248 9.0839696 Standard basis: 6-31G(d,p) (6D, 7F) There are 65 symmetry adapted cartesian basis functions of A symmetry. There are 65 symmetry adapted basis functions of A symmetry. 65 basis functions, 112 primitive gaussians, 65 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.5061791421 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 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= 65 RedAO= T EigKep= 6.03D-03 NBF= 65 NBsUse= 65 1.00D-06 EigRej= -1.00D+00 NBFU= 65 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kbg15\Desktop\1st year lab\ethanal.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000028 -0.000006 0.000170 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=3221787. 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) = -153.833920471 A.U. after 9 cycles NFock= 9 Conv=0.24D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000497297 0.000422761 -0.000049465 2 1 -0.000028852 -0.000916924 0.000018717 3 8 0.000750085 0.000769779 0.000014730 4 6 0.000189984 -0.000907062 0.000013900 5 1 -0.000338943 0.000194550 0.000159201 6 1 0.000269930 0.000244220 0.000001095 7 1 -0.000344907 0.000192676 -0.000158179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000916924 RMS 0.000424071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001047329 RMS 0.000427845 Search for a local minimum. Step number 3 out of a maximum of 31 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= -2.50D-04 DEPred=-2.31D-04 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 4.70D-02 DXNew= 7.9597D-01 1.4111D-01 Trust test= 1.08D+00 RLast= 4.70D-02 DXMaxT set to 4.73D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.06844 0.07281 0.13613 Eigenvalues --- 0.16000 0.16000 0.16247 0.21128 0.28833 Eigenvalues --- 0.34815 0.37230 0.37231 0.38475 0.83318 RFO step: Lambda=-1.18043450D-05 EMin= 2.36823308D-03 Quartic linear search produced a step of 0.11896. Iteration 1 RMS(Cart)= 0.00386008 RMS(Int)= 0.00001930 Iteration 2 RMS(Cart)= 0.00001720 RMS(Int)= 0.00000572 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000572 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10121 0.00079 0.00210 0.00101 0.00311 2.10432 R2 2.28729 0.00105 -0.00158 0.00226 0.00068 2.28797 R3 2.86165 0.00023 -0.00033 0.00093 0.00060 2.86226 R4 2.06901 0.00008 0.00054 0.00004 0.00058 2.06959 R5 2.06544 -0.00032 -0.00009 -0.00065 -0.00074 2.06470 R6 2.06902 0.00008 0.00054 0.00005 0.00059 2.06960 A1 2.10133 0.00014 0.00162 0.00026 0.00186 2.10319 A2 2.03144 -0.00083 -0.00313 -0.00273 -0.00588 2.02556 A3 2.15041 0.00069 0.00151 0.00248 0.00398 2.15439 A4 1.90563 0.00043 0.00105 0.00195 0.00300 1.90862 A5 1.95909 -0.00036 0.00073 -0.00263 -0.00191 1.95718 A6 1.90561 0.00044 0.00105 0.00202 0.00306 1.90867 A7 1.90864 -0.00001 -0.00043 0.00053 0.00009 1.90873 A8 1.87432 -0.00049 -0.00206 -0.00236 -0.00443 1.86989 A9 1.90862 -0.00001 -0.00043 0.00050 0.00006 1.90868 D1 -2.11950 -0.00006 -0.00063 -0.00526 -0.00589 -2.12538 D2 -0.00009 -0.00001 0.00001 -0.00497 -0.00496 -0.00505 D3 2.11927 0.00004 0.00066 -0.00468 -0.00402 2.11525 D4 1.02170 -0.00004 -0.00068 0.00459 0.00391 1.02561 D5 3.14110 0.00001 -0.00004 0.00488 0.00484 -3.13724 D6 -1.02272 0.00006 0.00061 0.00517 0.00578 -1.01694 Item Value Threshold Converged? Maximum Force 0.001047 0.000450 NO RMS Force 0.000428 0.000300 NO Maximum Displacement 0.008372 0.001800 NO RMS Displacement 0.003860 0.001200 NO Predicted change in Energy=-8.792200D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.964147 0.274621 -0.002604 2 1 0 -0.440387 -0.708051 0.003401 3 8 0 -0.332665 1.307637 -0.000815 4 6 0 -2.477863 0.221753 -0.000453 5 1 0 -2.860663 0.746934 -0.881968 6 1 0 -2.854022 -0.804042 0.001795 7 1 0 -2.858314 0.749880 0.880327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.113556 0.000000 3 O 1.210741 2.018569 0.000000 4 C 1.514640 2.239612 2.404375 0.000000 5 H 2.143160 2.959493 2.735251 1.095180 0.000000 6 H 2.176043 2.415544 3.288835 1.092591 1.785107 7 H 2.143200 2.956507 2.732473 1.095187 1.762299 6 7 6 H 0.000000 7 H 1.785079 0.000000 Stoichiometry C2H4O Framework group C1[X(C2H4O)] Deg. of freedom 15 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 -0.239336 0.412695 -0.001846 2 1 0 -0.332685 1.522318 0.003687 3 8 0 -1.227295 -0.287181 0.000470 4 6 0 1.172337 -0.136224 0.000237 5 1 0 1.316561 -0.770250 -0.881028 6 1 0 1.922855 0.657801 0.001970 7 1 0 1.313626 -0.771249 0.881268 --------------------------------------------------------------------- Rotational constants (GHZ): 55.6862240 10.1483147 9.0659597 Standard basis: 6-31G(d,p) (6D, 7F) There are 65 symmetry adapted cartesian basis functions of A symmetry. There are 65 symmetry adapted basis functions of A symmetry. 65 basis functions, 112 primitive gaussians, 65 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.4678150836 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 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= 65 RedAO= T EigKep= 6.03D-03 NBF= 65 NBsUse= 65 1.00D-06 EigRej= -1.00D+00 NBFU= 65 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kbg15\Desktop\1st year lab\ethanal.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000189 0.000097 0.000089 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=3221787. 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) = -153.833926294 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0093 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 -0.000056826 -0.000116728 0.001121481 2 1 -0.000042452 0.000082644 -0.000371701 3 8 0.000033217 -0.000034799 -0.000387510 4 6 -0.000033702 0.000018313 -0.000332223 5 1 -0.000091075 -0.000007725 0.000068975 6 1 0.000145907 0.000057073 -0.000026142 7 1 0.000044930 0.000001223 -0.000072881 ------------------------------------------------------------------- Cartesian Forces: Max 0.001121481 RMS 0.000287134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000264542 RMS 0.000150161 Search for a local minimum. Step number 4 out of a maximum of 31 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= -5.82D-06 DEPred=-8.79D-06 R= 6.62D-01 TightC=F SS= 1.41D+00 RLast= 1.60D-02 DXNew= 7.9597D-01 4.7881D-02 Trust test= 6.62D-01 RLast= 1.60D-02 DXMaxT set to 4.73D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00237 0.00391 0.06822 0.07253 0.10313 Eigenvalues --- 0.15999 0.16075 0.16570 0.20720 0.28831 Eigenvalues --- 0.34745 0.37230 0.37252 0.38121 0.80226 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-5.70433893D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.74898 0.25102 Iteration 1 RMS(Cart)= 0.02510995 RMS(Int)= 0.00134427 Iteration 2 RMS(Cart)= 0.00110756 RMS(Int)= 0.00070222 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00070222 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10432 -0.00009 -0.00078 0.01794 0.01716 2.12147 R2 2.28797 -0.00001 -0.00017 0.00005 -0.00012 2.28785 R3 2.86226 -0.00007 -0.00015 0.00167 0.00152 2.86378 R4 2.06959 -0.00003 -0.00014 0.00384 0.00369 2.07328 R5 2.06470 -0.00010 0.00019 -0.00336 -0.00318 2.06152 R6 2.06960 -0.00007 -0.00015 0.00378 0.00364 2.07324 A1 2.10319 -0.00004 -0.00047 0.01119 0.00886 2.11206 A2 2.02556 -0.00003 0.00148 -0.03195 -0.03233 1.99324 A3 2.15439 0.00007 -0.00100 0.02166 0.01881 2.17320 A4 1.90862 0.00019 -0.00075 0.01632 0.01555 1.92417 A5 1.95718 -0.00019 0.00048 -0.00833 -0.00784 1.94935 A6 1.90867 -0.00003 -0.00077 0.01545 0.01467 1.92334 A7 1.90873 0.00000 -0.00002 -0.00015 -0.00016 1.90857 A8 1.86989 -0.00006 0.00111 -0.02401 -0.02296 1.84694 A9 1.90868 0.00009 -0.00002 -0.00005 -0.00005 1.90863 D1 -2.12538 0.00024 0.00148 0.04747 0.04892 -2.07647 D2 -0.00505 0.00025 0.00124 0.05306 0.05425 0.04920 D3 2.11525 0.00022 0.00101 0.05818 0.05911 2.17435 D4 1.02561 -0.00024 -0.00098 -0.06301 -0.06390 0.96171 D5 -3.13724 -0.00023 -0.00122 -0.05741 -0.05857 3.08737 D6 -1.01694 -0.00026 -0.00145 -0.05229 -0.05371 -1.07066 Item Value Threshold Converged? Maximum Force 0.000265 0.000450 YES RMS Force 0.000150 0.000300 YES Maximum Displacement 0.057499 0.001800 NO RMS Displacement 0.025096 0.001200 NO Predicted change in Energy=-4.310042D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.959499 0.285111 0.027824 2 1 0 -0.456725 -0.717789 -0.013645 3 8 0 -0.314445 1.308611 -0.017876 4 6 0 -2.473482 0.222550 0.005102 5 1 0 -2.861994 0.747552 -0.876451 6 1 0 -2.834441 -0.806904 0.001021 7 1 0 -2.887476 0.749602 0.873708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.122635 0.000000 3 O 1.210676 2.031393 0.000000 4 C 1.515445 2.225286 2.416919 0.000000 5 H 2.156629 2.945671 2.746260 1.097135 0.000000 6 H 2.169936 2.379431 3.290310 1.090910 1.785231 7 H 2.156008 2.974758 2.779911 1.097110 1.750346 6 7 6 H 0.000000 7 H 1.785246 0.000000 Stoichiometry C2H4O Framework group C1[X(C2H4O)] Deg. of freedom 15 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 -0.240308 0.404669 0.020634 2 1 0 -0.307833 1.523598 -0.040585 3 8 0 -1.236592 -0.282703 -0.005358 4 6 0 1.175779 -0.134521 -0.002693 5 1 0 1.319713 -0.785950 -0.873685 6 1 0 1.912909 0.669312 -0.026702 7 1 0 1.355123 -0.766224 0.876191 --------------------------------------------------------------------- Rotational constants (GHZ): 56.3206108 10.0459321 8.9957762 Standard basis: 6-31G(d,p) (6D, 7F) There are 65 symmetry adapted cartesian basis functions of A symmetry. There are 65 symmetry adapted basis functions of A symmetry. 65 basis functions, 112 primitive gaussians, 65 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.3324022537 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 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= 65 RedAO= T EigKep= 6.04D-03 NBF= 65 NBsUse= 65 1.00D-06 EigRej= -1.00D+00 NBFU= 65 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kbg15\Desktop\1st year lab\ethanal.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002407 -0.001131 0.000382 Ang= 0.31 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3221787. 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) = -153.833319260 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0094 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 0.000757278 -0.005896857 -0.012563662 2 1 0.000241048 0.005123208 0.004241285 3 8 -0.001668599 -0.001153667 0.004309601 4 6 -0.002338682 0.004819773 0.003638657 5 1 0.002415924 -0.000988683 -0.000169421 6 1 -0.000293854 -0.000749376 0.000279861 7 1 0.000886886 -0.001154398 0.000263679 ------------------------------------------------------------------- Cartesian Forces: Max 0.012563662 RMS 0.003853700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004625537 RMS 0.002319419 Search for a local minimum. Step number 5 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 5 4 DE= 6.07D-04 DEPred=-4.31D-05 R=-1.41D+01 Trust test=-1.41D+01 RLast= 1.49D-01 DXMaxT set to 2.37D-01 ITU= -1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.93717. Iteration 1 RMS(Cart)= 0.02346849 RMS(Int)= 0.00101468 Iteration 2 RMS(Cart)= 0.00097863 RMS(Int)= 0.00004141 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00004140 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12147 -0.00463 -0.01608 0.00000 -0.01608 2.10539 R2 2.28785 -0.00203 0.00012 0.00000 0.00012 2.28796 R3 2.86378 -0.00081 -0.00142 0.00000 -0.00142 2.86235 R4 2.07328 -0.00119 -0.00346 0.00000 -0.00346 2.06982 R5 2.06152 0.00080 0.00298 0.00000 0.00298 2.06450 R6 2.07324 -0.00068 -0.00341 0.00000 -0.00341 2.06983 A1 2.11206 -0.00125 -0.00831 0.00000 -0.00820 2.10386 A2 1.99324 0.00437 0.03030 0.00000 0.03041 2.02364 A3 2.17320 -0.00263 -0.01763 0.00000 -0.01752 2.15568 A4 1.92417 -0.00283 -0.01457 0.00000 -0.01457 1.90960 A5 1.94935 0.00045 0.00735 0.00000 0.00735 1.95669 A6 1.92334 -0.00037 -0.01375 0.00000 -0.01374 1.90959 A7 1.90857 0.00085 0.00015 0.00000 0.00015 1.90872 A8 1.84694 0.00211 0.02151 0.00000 0.02152 1.86846 A9 1.90863 -0.00011 0.00005 0.00000 0.00005 1.90868 D1 -2.07647 -0.00219 -0.04584 0.00000 -0.04585 -2.12231 D2 0.04920 -0.00277 -0.05084 0.00000 -0.05084 -0.00164 D3 2.17435 -0.00287 -0.05539 0.00000 -0.05539 2.11896 D4 0.96171 0.00314 0.05989 0.00000 0.05989 1.02160 D5 3.08737 0.00256 0.05489 0.00000 0.05489 -3.14092 D6 -1.07066 0.00246 0.05034 0.00000 0.05034 -1.02032 Item Value Threshold Converged? Maximum Force 0.004626 0.000450 NO RMS Force 0.002319 0.000300 NO Maximum Displacement 0.053909 0.001800 NO RMS Displacement 0.023520 0.001200 NO Predicted change in Energy=-3.570696D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.963866 0.275280 -0.000704 2 1 0 -0.441339 -0.708708 0.002388 3 8 0 -0.331472 1.307734 -0.001935 4 6 0 -2.477613 0.221801 -0.000111 5 1 0 -2.860775 0.747004 -0.881607 6 1 0 -2.852819 -0.804231 0.001703 7 1 0 -2.860179 0.749852 0.879948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.114127 0.000000 3 O 1.210737 2.019438 0.000000 4 C 1.514691 2.238809 2.405239 0.000000 5 H 2.144010 2.958753 2.735985 1.095303 0.000000 6 H 2.175659 2.413371 3.289012 1.092486 1.785114 7 H 2.144008 2.957752 2.735564 1.095308 1.761558 6 7 6 H 0.000000 7 H 1.785089 0.000000 Stoichiometry C2H4O Framework group C1[X(C2H4O)] Deg. of freedom 15 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 -0.239389 0.412166 -0.000456 2 1 0 -0.331153 1.522507 0.000910 3 8 0 -1.227922 -0.286895 0.000116 4 6 0 1.172587 -0.136116 0.000053 5 1 0 1.316763 -0.771326 -0.880521 6 1 0 1.922275 0.658549 0.000073 7 1 0 1.316299 -0.770869 0.881037 --------------------------------------------------------------------- Rotational constants (GHZ): 55.7284468 10.1413588 9.0610821 Standard basis: 6-31G(d,p) (6D, 7F) There are 65 symmetry adapted cartesian basis functions of A symmetry. There are 65 symmetry adapted basis functions of A symmetry. 65 basis functions, 112 primitive gaussians, 65 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.4586222827 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 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= 65 RedAO= T EigKep= 6.03D-03 NBF= 65 NBsUse= 65 1.00D-06 EigRej= -1.00D+00 NBFU= 65 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kbg15\Desktop\1st year lab\ethanal.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000177 -0.000074 0.000025 Ang= 0.02 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002231 0.001057 -0.000357 Ang= -0.29 deg. Keep R1 ints in memory in canonical form, NReq=3221787. 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) = -153.833929027 A.U. after 6 cycles NFock= 6 Conv=0.60D-08 -V/T= 2.0093 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 0.000018436 -0.000473876 0.000275406 2 1 -0.000049399 0.000418023 -0.000090886 3 8 -0.000093489 -0.000128585 -0.000095198 4 6 -0.000159002 0.000320988 -0.000084865 5 1 0.000066066 -0.000072140 0.000054626 6 1 0.000118367 0.000006986 -0.000005755 7 1 0.000099021 -0.000071396 -0.000053327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000473876 RMS 0.000182631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000392661 RMS 0.000131452 Search for a local minimum. Step number 6 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 5 4 6 ITU= 0 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.04909 0.06883 0.07269 0.12009 Eigenvalues --- 0.15206 0.16002 0.16547 0.20925 0.29139 Eigenvalues --- 0.35061 0.37209 0.37249 0.37774 0.78996 RFO step: Lambda=-1.89187822D-06 EMin= 2.36802258D-03 Quartic linear search produced a step of -0.00030. Iteration 1 RMS(Cart)= 0.00071136 RMS(Int)= 0.00000098 Iteration 2 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10539 -0.00039 0.00000 -0.00125 -0.00125 2.10415 R2 2.28796 -0.00016 0.00000 0.00006 0.00006 2.28802 R3 2.86235 -0.00013 0.00000 -0.00032 -0.00032 2.86203 R4 2.06982 -0.00010 0.00000 -0.00035 -0.00035 2.06947 R5 2.06450 -0.00005 0.00000 -0.00010 -0.00010 2.06440 R6 2.06983 -0.00011 0.00000 -0.00035 -0.00035 2.06948 A1 2.10386 -0.00010 0.00000 -0.00086 -0.00086 2.10299 A2 2.02364 0.00022 0.00000 0.00165 0.00165 2.02529 A3 2.15568 -0.00013 0.00000 -0.00079 -0.00079 2.15490 A4 1.90960 0.00000 0.00000 -0.00026 -0.00026 1.90934 A5 1.95669 -0.00015 0.00000 -0.00095 -0.00095 1.95574 A6 1.90959 -0.00005 0.00000 -0.00029 -0.00029 1.90931 A7 1.90872 0.00006 0.00000 0.00030 0.00030 1.90902 A8 1.86846 0.00007 0.00000 0.00101 0.00101 1.86947 A9 1.90868 0.00008 0.00000 0.00028 0.00028 1.90896 D1 -2.12231 0.00009 0.00000 0.00128 0.00128 -2.12103 D2 -0.00164 0.00006 0.00000 0.00085 0.00084 -0.00080 D3 2.11896 0.00002 0.00000 0.00038 0.00038 2.11934 D4 1.02160 -0.00003 0.00000 -0.00100 -0.00100 1.02059 D5 -3.14092 -0.00006 0.00000 -0.00144 -0.00144 3.14083 D6 -1.02032 -0.00009 0.00000 -0.00191 -0.00191 -1.02222 Item Value Threshold Converged? Maximum Force 0.000393 0.000450 YES RMS Force 0.000131 0.000300 YES Maximum Displacement 0.001270 0.001800 YES RMS Displacement 0.000711 0.001200 YES Predicted change in Energy=-9.459381D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1141 -DE/DX = -0.0004 ! ! R2 R(1,3) 1.2107 -DE/DX = -0.0002 ! ! R3 R(1,4) 1.5147 -DE/DX = -0.0001 ! ! R4 R(4,5) 1.0953 -DE/DX = -0.0001 ! ! R5 R(4,6) 1.0925 -DE/DX = 0.0 ! ! R6 R(4,7) 1.0953 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 120.5422 -DE/DX = -0.0001 ! ! A2 A(2,1,4) 115.9461 -DE/DX = 0.0002 ! ! A3 A(3,1,4) 123.5115 -DE/DX = -0.0001 ! ! A4 A(1,4,5) 109.4121 -DE/DX = 0.0 ! ! A5 A(1,4,6) 112.1102 -DE/DX = -0.0002 ! ! A6 A(1,4,7) 109.4116 -DE/DX = -0.0001 ! ! A7 A(5,4,6) 109.3617 -DE/DX = 0.0001 ! ! A8 A(5,4,7) 107.0546 -DE/DX = 0.0001 ! ! A9 A(6,4,7) 109.359 -DE/DX = 0.0001 ! ! D1 D(2,1,4,5) -121.5996 -DE/DX = 0.0001 ! ! D2 D(2,1,4,6) -0.0942 -DE/DX = 0.0001 ! ! D3 D(2,1,4,7) 121.4075 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 58.5332 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 180.0385 -DE/DX = -0.0001 ! ! D6 D(3,1,4,7) -58.4597 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.963866 0.275280 -0.000704 2 1 0 -0.441339 -0.708708 0.002388 3 8 0 -0.331472 1.307734 -0.001935 4 6 0 -2.477613 0.221801 -0.000111 5 1 0 -2.860775 0.747004 -0.881607 6 1 0 -2.852819 -0.804231 0.001703 7 1 0 -2.860179 0.749852 0.879948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.114127 0.000000 3 O 1.210737 2.019438 0.000000 4 C 1.514691 2.238809 2.405239 0.000000 5 H 2.144010 2.958753 2.735985 1.095303 0.000000 6 H 2.175659 2.413371 3.289012 1.092486 1.785114 7 H 2.144008 2.957752 2.735564 1.095308 1.761558 6 7 6 H 0.000000 7 H 1.785089 0.000000 Stoichiometry C2H4O Framework group C1[X(C2H4O)] Deg. of freedom 15 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 -0.239389 0.412166 -0.000456 2 1 0 -0.331153 1.522507 0.000910 3 8 0 -1.227922 -0.286895 0.000116 4 6 0 1.172587 -0.136116 0.000053 5 1 0 1.316763 -0.771326 -0.880521 6 1 0 1.922275 0.658549 0.000073 7 1 0 1.316299 -0.770869 0.881037 --------------------------------------------------------------------- Rotational constants (GHZ): 55.7284468 10.1413588 9.0610821 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15018 -10.28235 -10.19757 -1.04634 -0.75080 Alpha occ. eigenvalues -- -0.58138 -0.47564 -0.44368 -0.43366 -0.39817 Alpha occ. eigenvalues -- -0.36143 -0.25486 Alpha virt. eigenvalues -- -0.02792 0.10909 0.11741 0.16906 0.17293 Alpha virt. eigenvalues -- 0.25356 0.26588 0.52050 0.52863 0.56818 Alpha virt. eigenvalues -- 0.59577 0.66533 0.70841 0.76820 0.83227 Alpha virt. eigenvalues -- 0.83378 0.84157 0.90247 0.91492 0.98839 Alpha virt. eigenvalues -- 1.07829 1.21381 1.27755 1.39919 1.46666 Alpha virt. eigenvalues -- 1.60801 1.70987 1.76630 1.78549 1.90852 Alpha virt. eigenvalues -- 1.96606 2.01788 2.04537 2.06193 2.08503 Alpha virt. eigenvalues -- 2.24230 2.29056 2.35267 2.46831 2.59472 Alpha virt. eigenvalues -- 2.63567 2.65716 2.83500 2.84059 2.94701 Alpha virt. eigenvalues -- 3.00782 3.17408 3.31097 3.40671 3.49193 Alpha virt. eigenvalues -- 3.82113 4.16801 4.52465 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.15018 -10.28235 -10.19757 -1.04634 -0.75080 1 1 C 1S 0.00002 0.99285 -0.00152 -0.11863 -0.07879 2 2S 0.00050 0.04857 -0.00035 0.23106 0.16058 3 2PX 0.00007 -0.00069 -0.00010 -0.14819 0.18068 4 2PY 0.00001 -0.00048 0.00010 -0.11165 0.01272 5 2PZ 0.00000 0.00000 0.00000 0.00009 0.00004 6 3S -0.00266 -0.00902 0.00442 0.08230 0.11920 7 3PX 0.00205 -0.00290 0.00249 0.01894 0.03534 8 3PY 0.00168 -0.00102 -0.00090 0.01752 0.00746 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 10 4XX -0.00058 -0.00873 -0.00044 0.00898 0.00285 11 4YY -0.00027 -0.00896 -0.00017 -0.00735 -0.00315 12 4ZZ -0.00001 -0.00967 -0.00018 -0.01969 -0.00572 13 4XY -0.00048 0.00053 0.00012 0.02392 -0.01444 14 4XZ 0.00000 0.00000 0.00000 -0.00002 0.00001 15 4YZ 0.00000 0.00000 0.00000 -0.00002 0.00000 16 2 H 1S -0.00002 -0.00037 -0.00013 0.03000 0.05256 17 2S -0.00041 0.00212 0.00016 -0.00793 0.01385 18 3PX -0.00001 0.00012 -0.00007 -0.00130 0.00247 19 3PY 0.00005 0.00022 -0.00005 -0.00675 -0.00446 20 3PZ 0.00000 0.00000 0.00000 -0.00001 -0.00001 21 3 O 1S 0.99278 -0.00017 -0.00005 -0.19494 0.05446 22 2S 0.02582 0.00030 -0.00022 0.42687 -0.12330 23 2PX 0.00097 -0.00005 -0.00004 0.13473 0.01957 24 2PY 0.00068 0.00000 0.00000 0.09335 -0.01532 25 2PZ 0.00000 0.00000 0.00000 -0.00007 0.00003 26 3S 0.01308 -0.00230 0.00073 0.38716 -0.13427 27 3PX 0.00118 -0.00135 0.00008 0.04376 0.01311 28 3PY 0.00080 -0.00125 0.00030 0.02942 -0.00116 29 3PZ 0.00000 0.00000 0.00000 -0.00003 0.00000 30 4XX -0.00767 -0.00016 -0.00006 0.00432 0.00572 31 4YY -0.00786 -0.00003 -0.00005 -0.00352 0.00024 32 4ZZ -0.00806 0.00034 -0.00025 -0.00537 0.00001 33 4XY 0.00029 -0.00031 0.00003 0.01131 0.00077 34 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 35 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 36 4 C 1S 0.00001 0.00126 0.99290 -0.01751 -0.18265 37 2S 0.00008 -0.00006 0.05006 0.03191 0.35395 38 2PX -0.00004 0.00026 0.00003 -0.02649 -0.03765 39 2PY 0.00002 -0.00015 -0.00006 0.00331 0.02019 40 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 41 3S -0.00031 0.00330 -0.01717 0.01148 0.30645 42 3PX 0.00008 -0.00151 0.00124 -0.00421 -0.00428 43 3PY -0.00038 0.00139 -0.00031 -0.00945 0.00674 44 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 45 4XX 0.00000 -0.00050 -0.00916 0.00709 -0.00403 46 4YY 0.00002 -0.00023 -0.00902 -0.00172 -0.00783 47 4ZZ 0.00003 -0.00021 -0.00900 -0.00136 -0.00940 48 4XY -0.00003 0.00011 0.00009 -0.00189 -0.00368 49 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 5 H 1S 0.00001 -0.00009 -0.00011 0.00698 0.11485 52 2S -0.00002 0.00046 0.00266 -0.00039 0.02955 53 3PX -0.00005 -0.00003 -0.00002 -0.00057 -0.00201 54 3PY 0.00002 0.00002 -0.00011 0.00071 0.00680 55 3PZ -0.00002 0.00009 -0.00017 0.00063 0.00903 56 6 H 1S 0.00006 -0.00016 -0.00014 0.00564 0.11709 57 2S -0.00009 -0.00010 0.00255 0.00082 0.02993 58 3PX 0.00005 -0.00006 0.00010 -0.00012 -0.00853 59 3PY -0.00002 -0.00003 0.00018 -0.00047 -0.00792 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 7 H 1S 0.00001 -0.00009 -0.00011 0.00698 0.11486 62 2S -0.00002 0.00046 0.00266 -0.00039 0.02955 63 3PX -0.00005 -0.00003 -0.00002 -0.00057 -0.00201 64 3PY 0.00002 0.00002 -0.00011 0.00071 0.00679 65 3PZ 0.00002 -0.00009 0.00017 -0.00063 -0.00903 6 7 8 9 10 O O O O O Eigenvalues -- -0.58138 -0.47564 -0.44368 -0.43366 -0.39817 1 1 C 1S -0.13737 0.04549 0.00003 0.00837 -0.00515 2 2S 0.29545 -0.10945 -0.00007 -0.02933 0.02185 3 2PX 0.02822 -0.09876 -0.00004 0.36646 -0.07347 4 2PY 0.21619 0.31507 -0.00020 0.00740 -0.20506 5 2PZ 0.00017 0.00028 0.23638 0.00008 -0.00012 6 3S 0.27733 -0.09151 -0.00008 -0.00547 -0.02854 7 3PX 0.03756 -0.04819 0.00000 0.09793 0.02520 8 3PY 0.07654 0.09370 -0.00008 -0.01456 -0.04432 9 3PZ 0.00004 0.00012 0.12113 0.00005 -0.00006 10 4XX -0.01431 0.00917 -0.00002 -0.00059 0.00756 11 4YY -0.00155 0.00173 0.00001 0.00454 -0.01193 12 4ZZ -0.01013 0.00381 0.00002 0.00428 -0.00432 13 4XY -0.00592 0.00097 -0.00001 -0.00567 0.01763 14 4XZ 0.00000 -0.00001 0.00016 0.00001 0.00002 15 4YZ 0.00003 0.00001 -0.01217 -0.00001 -0.00002 16 2 H 1S 0.21481 0.12407 0.00000 -0.01907 -0.12195 17 2S 0.11168 0.10964 -0.00003 -0.00443 -0.11870 18 3PX 0.00208 -0.00014 0.00000 0.00569 -0.00085 19 3PY -0.01332 -0.00379 0.00000 0.00161 0.00323 20 3PZ -0.00002 0.00000 0.00400 0.00000 0.00001 21 3 O 1S 0.07051 -0.05334 0.00005 -0.06567 0.02594 22 2S -0.16120 0.11287 -0.00008 0.12796 -0.05100 23 2PX 0.05854 -0.30292 0.00037 -0.22562 0.26490 24 2PY 0.12839 0.05400 0.00003 -0.35474 0.07904 25 2PZ 0.00003 0.00033 0.21820 0.00036 -0.00036 26 3S -0.21170 0.22004 -0.00024 0.31898 -0.11144 27 3PX 0.03594 -0.15800 0.00019 -0.10199 0.15006 28 3PY 0.06826 0.03662 -0.00001 -0.18608 0.04590 29 3PZ 0.00000 0.00018 0.12560 0.00020 -0.00023 30 4XX 0.00442 -0.02637 0.00003 -0.01066 0.01508 31 4YY 0.01007 0.00638 0.00000 -0.02120 -0.00160 32 4ZZ -0.00193 0.00035 -0.00001 -0.00196 -0.00107 33 4XY 0.01043 -0.00326 0.00001 -0.01693 0.00734 34 4XZ 0.00000 0.00003 0.01374 0.00002 -0.00002 35 4YZ 0.00000 0.00001 0.00854 0.00002 -0.00001 36 4 C 1S 0.06914 -0.01737 0.00001 0.00444 -0.00170 37 2S -0.13719 0.03136 -0.00001 -0.00780 0.00390 38 2PX -0.12840 0.27687 -0.00030 -0.18757 0.13459 39 2PY 0.11532 0.10796 -0.00031 0.21723 0.34908 40 2PZ -0.00002 0.00033 0.37727 0.00003 0.00036 41 3S -0.16330 0.04559 -0.00004 -0.00669 -0.00609 42 3PX -0.03195 0.10662 -0.00011 -0.09458 0.05992 43 3PY 0.03330 0.05543 -0.00014 0.09741 0.14200 44 3PZ 0.00001 0.00014 0.16649 0.00001 0.00019 45 4XX 0.01211 -0.00968 0.00000 0.00972 0.01274 46 4YY 0.00316 0.00857 -0.00002 -0.00130 0.00152 47 4ZZ -0.00338 -0.00193 0.00002 -0.01077 -0.01392 48 4XY -0.00889 0.00875 -0.00001 -0.00403 0.01611 49 4XZ 0.00000 -0.00001 -0.00337 0.00001 0.00001 50 4YZ 0.00000 -0.00001 -0.01531 -0.00001 -0.00002 51 5 H 1S -0.09857 0.00253 -0.19050 -0.10112 -0.12536 52 2S -0.05229 0.00305 -0.15371 -0.07270 -0.11481 53 3PX -0.00076 0.00567 0.00249 -0.00269 0.00315 54 3PY -0.00259 0.00189 -0.00689 0.00059 0.00309 55 3PZ -0.00618 0.00052 -0.00163 -0.00446 -0.00569 56 6 H 1S -0.05939 0.17432 -0.00027 0.01237 0.24165 57 2S -0.02775 0.12917 -0.00022 0.01866 0.22184 58 3PX 0.00095 -0.00347 0.00001 -0.00425 -0.00594 59 3PY 0.00569 -0.00520 0.00001 0.00341 -0.00286 60 3PZ 0.00000 0.00001 0.00689 0.00000 0.00001 61 7 H 1S -0.09854 0.00280 0.19076 -0.10098 -0.12490 62 2S -0.05228 0.00325 0.15391 -0.07257 -0.11443 63 3PX -0.00077 0.00567 -0.00250 -0.00270 0.00314 64 3PY -0.00259 0.00190 0.00688 0.00060 0.00311 65 3PZ 0.00618 -0.00052 -0.00164 0.00446 0.00568 11 12 13 14 15 O O V V V Eigenvalues -- -0.36143 -0.25486 -0.02792 0.10909 0.11741 1 1 C 1S 0.00005 -0.00150 0.00019 -0.05017 0.08056 2 2S -0.00011 0.01600 -0.00027 0.12428 -0.08138 3 2PX -0.00008 0.09150 0.00005 0.01263 -0.03958 4 2PY -0.00026 -0.11789 -0.00032 0.17969 -0.19900 5 2PZ 0.27043 -0.00007 0.50145 0.00023 -0.00053 6 3S -0.00018 -0.01153 -0.00162 0.61123 -1.35868 7 3PX 0.00007 -0.07178 -0.00004 0.01396 -0.20235 8 3PY -0.00007 0.00573 -0.00075 0.46418 -0.31413 9 3PZ 0.17036 0.00004 0.52687 0.00069 -0.00115 10 4XX -0.00001 0.03998 0.00006 0.00051 0.00784 11 4YY 0.00000 -0.04134 0.00003 -0.00233 0.02379 12 4ZZ 0.00001 0.00097 -0.00002 -0.00199 -0.00330 13 4XY 0.00001 -0.01426 0.00001 0.00186 -0.01471 14 4XZ -0.02746 -0.00002 0.02295 0.00001 -0.00003 15 4YZ -0.01226 -0.00002 0.01942 0.00000 0.00000 16 2 H 1S -0.00005 -0.17935 0.00032 -0.00770 0.09798 17 2S -0.00010 -0.27823 0.00109 -0.88145 1.16780 18 3PX 0.00000 0.00020 0.00001 -0.00218 -0.00427 19 3PY 0.00000 0.00267 -0.00002 -0.00489 0.00683 20 3PZ 0.00472 0.00001 0.01907 -0.00001 -0.00001 21 3 O 1S 0.00002 0.00019 -0.00001 -0.00692 -0.00472 22 2S -0.00002 0.00846 0.00010 0.02217 0.00687 23 2PX 0.00058 -0.33180 -0.00015 0.04765 0.00188 24 2PY 0.00017 0.47040 0.00016 -0.09285 0.04092 25 2PZ 0.46945 0.00027 -0.41545 -0.00008 0.00027 26 3S -0.00013 -0.03970 -0.00017 0.08162 0.07709 27 3PX 0.00034 -0.24624 -0.00027 0.09275 0.01901 28 3PY 0.00010 0.33158 0.00017 -0.10518 0.09794 29 3PZ 0.30083 0.00021 -0.43474 -0.00024 0.00043 30 4XX 0.00004 -0.01262 0.00002 0.00453 0.00565 31 4YY 0.00001 0.01729 0.00003 0.00034 0.00031 32 4ZZ -0.00002 0.00320 0.00001 0.00210 -0.00781 33 4XY 0.00002 0.00634 0.00000 0.00604 -0.00282 34 4XZ 0.02326 0.00001 -0.00029 0.00000 -0.00002 35 4YZ 0.01695 0.00000 0.00153 0.00000 0.00000 36 4 C 1S 0.00000 -0.03734 -0.00010 -0.10599 -0.10545 37 2S 0.00000 0.07405 0.00021 0.12399 0.12932 38 2PX 0.00020 -0.21788 -0.00035 0.24370 -0.07407 39 2PY 0.00016 0.08231 0.00009 0.02082 -0.18545 40 2PZ -0.23802 -0.00002 -0.00698 0.00012 -0.00022 41 3S -0.00009 0.27787 0.00076 1.81163 1.68975 42 3PX 0.00012 -0.13407 -0.00023 0.64294 -0.29964 43 3PY 0.00003 0.10432 0.00024 -0.06794 -0.53025 44 3PZ -0.13861 -0.00011 0.15953 0.00017 -0.00057 45 4XX 0.00001 0.00334 0.00000 -0.00725 -0.00148 46 4YY 0.00001 -0.00605 0.00001 -0.01318 -0.00770 47 4ZZ -0.00002 -0.00300 -0.00003 -0.01060 -0.01790 48 4XY 0.00001 -0.00551 0.00000 -0.01482 0.01370 49 4XZ -0.00903 0.00001 -0.02353 -0.00001 0.00004 50 4YZ 0.01546 -0.00001 0.02152 0.00000 -0.00003 51 5 H 1S 0.14174 -0.02133 0.09825 -0.01468 -0.04452 52 2S 0.11677 -0.05772 0.33182 -0.75093 -1.05846 53 3PX 0.00074 -0.00371 0.00341 0.00752 -0.00322 54 3PY 0.00361 0.00082 -0.00014 0.00325 -0.00096 55 3PZ 0.00081 -0.00096 0.00118 0.00257 0.00624 56 6 H 1S 0.00019 -0.03770 0.00000 -0.05823 0.05174 57 2S 0.00020 -0.10963 -0.00019 -1.32754 0.18659 58 3PX 0.00000 -0.00216 -0.00001 -0.00036 -0.00152 59 3PY 0.00000 0.00255 0.00001 -0.00897 -0.00039 60 3PZ -0.00447 0.00000 -0.00117 0.00000 0.00000 61 7 H 1S -0.14191 -0.02124 -0.09829 -0.01475 -0.04426 62 2S -0.11693 -0.05754 -0.33246 -0.75131 -1.05643 63 3PX -0.00074 -0.00371 -0.00343 0.00751 -0.00319 64 3PY -0.00360 0.00082 0.00014 0.00325 -0.00098 65 3PZ 0.00082 0.00096 0.00118 -0.00257 -0.00625 16 17 18 19 20 V V V V V Eigenvalues -- 0.16906 0.17293 0.25356 0.26588 0.52050 1 1 C 1S 0.00055 -0.09259 -0.02091 -0.07125 0.00012 2 2S -0.00097 0.16351 0.08077 0.04037 -0.00031 3 2PX -0.00034 0.07206 0.37147 0.16909 0.00075 4 2PY -0.00058 0.11857 -0.21067 -0.34847 -0.00053 5 2PZ 0.12796 0.00120 -0.00021 -0.00006 0.88379 6 3S -0.00783 1.36183 0.04998 2.04819 -0.00077 7 3PX -0.00103 0.26608 2.14377 -0.71325 -0.00127 8 3PY -0.00218 0.49186 -0.09240 -1.78277 0.00172 9 3PZ 0.39779 0.00353 -0.00050 0.00074 -0.83634 10 4XX 0.00014 -0.01947 -0.00004 -0.00162 0.00006 11 4YY -0.00003 0.00587 -0.00116 -0.00086 0.00008 12 4ZZ -0.00003 0.00142 -0.00602 0.01782 -0.00011 13 4XY 0.00013 -0.01927 0.01256 -0.00281 -0.00009 14 4XZ -0.01213 -0.00005 0.00000 -0.00002 -0.01032 15 4YZ 0.00478 0.00003 0.00002 0.00004 -0.01736 16 2 H 1S 0.00028 -0.02767 0.01098 -0.05674 0.00047 17 2S 0.00565 -1.12388 0.61153 0.93439 -0.00044 18 3PX 0.00000 -0.00103 0.01755 -0.00821 -0.00008 19 3PY 0.00002 -0.00452 0.00572 0.00673 0.00001 20 3PZ 0.00545 0.00003 0.00001 0.00007 0.00338 21 3 O 1S -0.00013 0.01594 -0.06959 0.09446 -0.00003 22 2S 0.00046 -0.06900 0.06487 -0.06477 -0.00004 23 2PX 0.00070 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0.00000 0.00000 0.00000 0.00072 0.00000 61 7 H 1S 0.03527 0.00105 0.01923 0.04256 -0.00104 62 2S 0.00406 0.00147 0.02076 0.03925 -0.00222 63 3PX 0.00006 0.00063 0.00000 0.00002 0.00000 64 3PY 0.00056 0.00001 0.00015 0.00039 0.00000 65 3PZ 0.00100 0.00002 0.00035 -0.00003 -0.00005 46 47 48 49 50 46 4YY 0.00054 47 4ZZ 0.00009 0.00101 48 4XY 0.00000 0.00000 0.00096 49 4XZ 0.00000 0.00000 0.00000 0.00019 50 4YZ 0.00000 0.00000 0.00000 0.00000 0.00095 51 5 H 1S -0.00052 0.00142 0.00009 0.00008 0.00277 52 2S -0.00009 0.00194 0.00002 0.00002 0.00054 53 3PX -0.00001 0.00000 -0.00005 0.00001 0.00000 54 3PY 0.00000 -0.00007 0.00000 0.00000 0.00002 55 3PZ -0.00004 0.00002 0.00001 0.00000 0.00002 56 6 H 1S 0.00057 -0.00108 0.00330 0.00000 0.00000 57 2S 0.00137 -0.00240 0.00075 0.00000 0.00000 58 3PX -0.00003 -0.00004 0.00003 0.00000 0.00000 59 3PY 0.00000 -0.00001 0.00006 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00001 -0.00007 61 7 H 1S -0.00052 0.00142 0.00009 0.00008 0.00277 62 2S -0.00010 0.00195 0.00002 0.00002 0.00054 63 3PX -0.00001 0.00000 -0.00005 0.00001 0.00000 64 3PY 0.00000 -0.00007 0.00000 0.00000 0.00002 65 3PZ -0.00005 0.00002 0.00001 0.00000 0.00002 51 52 53 54 55 51 5 H 1S 0.21147 52 2S 0.10185 0.12537 53 3PX 0.00000 0.00000 0.00015 54 3PY 0.00000 0.00000 0.00000 0.00026 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00035 56 6 H 1S -0.00039 -0.00571 0.00002 0.00007 0.00000 57 2S -0.00615 -0.01414 0.00012 0.00018 -0.00007 58 3PX 0.00000 -0.00005 0.00000 0.00000 0.00000 59 3PY 0.00005 0.00010 0.00000 0.00000 0.00000 60 3PZ 0.00004 0.00016 0.00000 0.00000 0.00000 61 7 H 1S -0.00029 -0.00444 0.00000 0.00000 0.00011 62 2S -0.00444 -0.00978 0.00000 0.00000 0.00026 63 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 3PZ 0.00011 0.00026 0.00000 0.00000 0.00001 56 57 58 59 60 56 6 H 1S 0.21525 57 2S 0.11276 0.15988 58 3PX 0.00000 0.00000 0.00029 59 3PY 0.00000 0.00000 0.00000 0.00030 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00013 61 7 H 1S -0.00039 -0.00615 0.00000 0.00005 0.00004 62 2S -0.00571 -0.01416 -0.00005 0.00010 0.00016 63 3PX 0.00002 0.00012 0.00000 0.00000 0.00000 64 3PY 0.00006 0.00018 0.00000 0.00000 0.00000 65 3PZ 0.00000 -0.00007 0.00000 0.00000 0.00000 61 62 63 64 65 61 7 H 1S 0.21147 62 2S 0.10184 0.12532 63 3PX 0.00000 0.00000 0.00015 64 3PY 0.00000 0.00000 0.00000 0.00026 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00035 Gross orbital populations: 1 1 1 C 1S 1.99200 2 2S 0.73725 3 2PX 0.74171 4 2PY 0.74656 5 2PZ 0.45081 6 3S 0.45735 7 3PX 0.09912 8 3PY 0.18151 9 3PZ 0.27874 10 4XX 0.01612 11 4YY 0.00735 12 4ZZ -0.02686 13 4XY 0.02240 14 4XZ 0.01192 15 4YZ 0.00429 16 2 H 1S 0.53862 17 2S 0.37952 18 3PX 0.00148 19 3PY 0.00836 20 3PZ 0.00126 21 3 O 1S 1.99267 22 2S 0.91532 23 2PX 1.00838 24 2PY 1.07826 25 2PZ 0.77468 26 3S 1.01072 27 3PX 0.50688 28 3PY 0.58158 29 3PZ 0.51343 30 4XX -0.00364 31 4YY -0.00962 32 4ZZ -0.00660 33 4XY 0.00789 34 4XZ 0.00743 35 4YZ 0.00371 36 4 C 1S 1.99192 37 2S 0.68830 38 2PX 0.70020 39 2PY 0.72007 40 2PZ 0.71619 41 3S 0.62469 42 3PX 0.27076 43 3PY 0.31804 44 3PZ 0.36080 45 4XX -0.00539 46 4YY -0.01191 47 4ZZ -0.00880 48 4XY 0.00840 49 4XZ 0.00168 50 4YZ 0.00765 51 5 H 1S 0.52090 52 2S 0.31718 53 3PX 0.00238 54 3PY 0.00416 55 3PZ 0.00566 56 6 H 1S 0.52958 57 2S 0.34487 58 3PX 0.00471 59 3PY 0.00482 60 3PZ 0.00229 61 7 H 1S 0.52088 62 2S 0.31713 63 3PX 0.00238 64 3PY 0.00416 65 3PZ 0.00567 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.553200 0.356398 0.562312 0.304846 -0.021327 -0.013827 2 H 0.356398 0.728472 -0.052792 -0.117738 0.004612 0.005693 3 O 0.562312 -0.052792 7.945506 -0.076160 -0.000682 0.003622 4 C 0.304846 -0.117738 -0.076160 5.189861 0.370347 0.341016 5 H -0.021327 0.004612 -0.000682 0.370347 0.541304 -0.025785 6 H -0.013827 0.005693 0.003622 0.341016 -0.025785 0.601376 7 H -0.021334 0.004609 -0.000705 0.370433 -0.018197 -0.025812 7 1 C -0.021334 2 H 0.004609 3 O -0.000705 4 C 0.370433 5 H -0.018197 6 H -0.025812 7 H 0.541222 Mulliken charges: 1 1 C 0.279732 2 H 0.070746 3 O -0.381102 4 C -0.382604 5 H 0.149726 6 H 0.113716 7 H 0.149785 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.350478 3 O -0.381102 4 C 0.030623 Electronic spatial extent (au): = 167.2437 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.3537 Y= 0.9353 Z= -0.0001 Tot= 2.5327 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.5989 YY= -17.7115 ZZ= -17.5240 XY= -1.1329 XZ= 0.0008 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.9874 YY= 0.9000 ZZ= 1.0875 XY= -1.1329 XZ= 0.0008 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2298 YYY= -0.3578 ZZZ= 0.0013 XYY= -0.7111 XXY= 0.4603 XXZ= 0.0004 XZZ= -1.1858 YZZ= -1.2548 YYZ= 0.0015 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -147.2271 YYYY= -42.5926 ZZZZ= -21.8873 XXXY= 1.8742 XXXZ= 0.0011 YYYX= 0.4369 YYYZ= 0.0022 ZZZX= 0.0006 ZZZY= -0.0017 XXYY= -29.9192 XXZZ= -26.7135 YYZZ= -10.3704 XXYZ= -0.0001 YYXZ= -0.0010 ZZXY= -0.6870 N-N= 6.945862228274D+01 E-N=-4.981061751925D+02 KE= 1.524206343599D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.150180 29.029586 2 O -10.282350 15.884212 3 O -10.197575 15.881363 4 O -1.046335 2.683092 5 O -0.750804 1.464074 6 O -0.581382 1.515294 7 O -0.475639 1.483312 8 O -0.443677 1.085738 9 O -0.433656 1.920228 10 O -0.398166 1.341854 11 O -0.361427 1.739234 12 O -0.254860 2.182332 13 V -0.027917 1.815503 14 V 0.109091 0.992500 15 V 0.117413 1.039230 16 V 0.169061 1.016769 17 V 0.172929 1.165164 18 V 0.253555 1.421253 19 V 0.265876 1.633945 20 V 0.520501 1.926393 21 V 0.528626 1.982293 22 V 0.568182 1.960125 23 V 0.595769 1.757847 24 V 0.665328 2.859321 25 V 0.708407 2.746107 26 V 0.768197 2.064799 27 V 0.832270 2.386816 28 V 0.833778 2.630693 29 V 0.841567 2.235493 30 V 0.902475 2.477505 31 V 0.914922 2.450687 32 V 0.988387 3.481279 33 V 1.078287 3.127611 34 V 1.213806 2.094732 35 V 1.277551 2.361485 36 V 1.399194 2.648256 37 V 1.466658 2.639763 38 V 1.608011 2.647011 39 V 1.709866 2.754432 40 V 1.766301 3.121837 41 V 1.785485 2.996840 42 V 1.908521 2.921659 43 V 1.966061 3.186035 44 V 2.017879 2.864407 45 V 2.045372 3.345000 46 V 2.061930 3.156472 47 V 2.085034 3.610702 48 V 2.242301 3.320872 49 V 2.290563 3.278502 50 V 2.352674 3.659938 51 V 2.468310 3.454477 52 V 2.594722 3.844362 53 V 2.635671 3.826880 54 V 2.657156 3.683307 55 V 2.834997 4.126833 56 V 2.840587 3.866848 57 V 2.947007 4.584874 58 V 3.007817 4.815495 59 V 3.174079 4.839021 60 V 3.310974 4.997033 61 V 3.406713 5.064397 62 V 3.491931 5.201742 63 V 3.821125 10.326721 64 V 4.168012 9.907070 65 V 4.524652 10.069778 Total kinetic energy from orbitals= 1.524206343599D+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: 13019 in NPA, 17159 in NBO ( 268435141 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99956 -10.16557 2 C 1 S Val( 2S) 0.95424 -0.23309 3 C 1 S Ryd( 3S) 0.00678 1.09302 4 C 1 S Ryd( 4S) 0.00010 3.78645 5 C 1 px Val( 2p) 0.85199 -0.01096 6 C 1 px Ryd( 3p) 0.01157 0.58970 7 C 1 py Val( 2p) 1.04139 -0.04649 8 C 1 py Ryd( 3p) 0.00477 0.77854 9 C 1 pz Val( 2p) 0.70979 -0.12576 10 C 1 pz Ryd( 3p) 0.00182 0.54212 11 C 1 dxy Ryd( 3d) 0.00130 2.45406 12 C 1 dxz Ryd( 3d) 0.00100 2.12222 13 C 1 dyz Ryd( 3d) 0.00043 1.99216 14 C 1 dx2y2 Ryd( 3d) 0.00291 2.69736 15 C 1 dz2 Ryd( 3d) 0.00029 2.29319 16 H 2 S Val( 1S) 0.85409 0.01990 17 H 2 S Ryd( 2S) 0.00357 0.61057 18 H 2 px Ryd( 2p) 0.00008 2.45557 19 H 2 py Ryd( 2p) 0.00053 2.96322 20 H 2 pz Ryd( 2p) 0.00004 2.19817 21 O 3 S Cor( 1S) 1.99981 -18.88957 22 O 3 S Val( 2S) 1.70620 -0.90059 23 O 3 S Ryd( 3S) 0.00127 1.51498 24 O 3 S Ryd( 4S) 0.00001 3.49178 25 O 3 px Val( 2p) 1.69200 -0.29404 26 O 3 px Ryd( 3p) 0.00155 1.14437 27 O 3 py Val( 2p) 1.78396 -0.27849 28 O 3 py Ryd( 3p) 0.00267 1.11813 29 O 3 pz Val( 2p) 1.32053 -0.24594 30 O 3 pz Ryd( 3p) 0.00019 0.98800 31 O 3 dxy Ryd( 3d) 0.00498 2.30583 32 O 3 dxz Ryd( 3d) 0.00298 1.82562 33 O 3 dyz Ryd( 3d) 0.00148 1.81834 34 O 3 dx2y2 Ryd( 3d) 0.00427 2.01961 35 O 3 dz2 Ryd( 3d) 0.00148 1.99539 36 C 4 S Cor( 1S) 1.99943 -10.07207 37 C 4 S Val( 2S) 1.14848 -0.29655 38 C 4 S Ryd( 3S) 0.00030 1.19788 39 C 4 S Ryd( 4S) 0.00001 4.31479 40 C 4 px Val( 2p) 1.13577 -0.10620 41 C 4 px Ryd( 3p) 0.00150 0.54576 42 C 4 py Val( 2p) 1.24701 -0.10491 43 C 4 py Ryd( 3p) 0.00203 0.62984 44 C 4 pz Val( 2p) 1.26466 -0.10851 45 C 4 pz Ryd( 3p) 0.00034 0.60156 46 C 4 dxy Ryd( 3d) 0.00077 2.38442 47 C 4 dxz Ryd( 3d) 0.00014 1.98437 48 C 4 dyz Ryd( 3d) 0.00072 2.50094 49 C 4 dx2y2 Ryd( 3d) 0.00043 2.21567 50 C 4 dz2 Ryd( 3d) 0.00055 2.34382 51 H 5 S Val( 1S) 0.73340 0.07157 52 H 5 S Ryd( 2S) 0.00090 0.63049 53 H 5 px Ryd( 2p) 0.00010 2.28766 54 H 5 py Ryd( 2p) 0.00017 2.54753 55 H 5 pz Ryd( 2p) 0.00025 2.75158 56 H 6 S Val( 1S) 0.75686 0.06798 57 H 6 S Ryd( 2S) 0.00131 0.62461 58 H 6 px Ryd( 2p) 0.00022 2.62717 59 H 6 py Ryd( 2p) 0.00021 2.66234 60 H 6 pz Ryd( 2p) 0.00006 2.29334 61 H 7 S Val( 1S) 0.73335 0.07157 62 H 7 S Ryd( 2S) 0.00090 0.63046 63 H 7 px Ryd( 2p) 0.00010 2.28754 64 H 7 py Ryd( 2p) 0.00017 2.54718 65 H 7 pz Ryd( 2p) 0.00025 2.75199 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.41206 1.99956 3.55741 0.03096 5.58794 H 2 0.14170 0.00000 0.85409 0.00421 0.85830 O 3 -0.52338 1.99981 6.50268 0.02088 8.52338 C 4 -0.80213 1.99943 4.79592 0.00678 6.80213 H 5 0.26518 0.00000 0.73340 0.00142 0.73482 H 6 0.24134 0.00000 0.75686 0.00180 0.75866 H 7 0.26524 0.00000 0.73335 0.00142 0.73476 ======================================================================= * Total * 0.00000 5.99880 17.93371 0.06748 24.00000 Natural Population -------------------------------------------------------- Core 5.99880 ( 99.9801% of 6) Valence 17.93371 ( 99.6317% of 18) Natural Minimal Basis 23.93252 ( 99.7188% of 24) Natural Rydberg Basis 0.06748 ( 0.2812% of 24) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.95)2p( 2.60)3S( 0.01)3p( 0.02)3d( 0.01) H 2 1S( 0.85) O 3 [core]2S( 1.71)2p( 4.80)3d( 0.02) C 4 [core]2S( 1.15)2p( 3.65) H 5 1S( 0.73) H 6 1S( 0.76) H 7 1S( 0.73) 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 23.33697 0.66303 3 8 0 1 2 1 0.07 2(2) 1.90 23.33697 0.66303 3 8 0 1 2 1 0.07 3(1) 1.80 23.78577 0.21423 3 7 0 2 0 0 0.07 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 5.99880 ( 99.980% of 6) Valence Lewis 17.78697 ( 98.816% of 18) ================== ============================ Total Lewis 23.78577 ( 99.107% of 24) ----------------------------------------------------- Valence non-Lewis 0.17928 ( 0.747% of 24) Rydberg non-Lewis 0.03495 ( 0.146% of 24) ================== ============================ Total non-Lewis 0.21423 ( 0.893% of 24) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99136) BD ( 1) C 1 - H 2 ( 58.99%) 0.7680* C 1 s( 32.06%)p 2.12( 67.88%)d 0.00( 0.06%) -0.0001 0.5653 0.0318 0.0014 -0.1174 -0.0136 0.8151 -0.0205 0.0006 0.0000 -0.0030 0.0000 0.0001 -0.0236 -0.0085 ( 41.01%) 0.6404* H 2 s( 99.94%)p 0.00( 0.06%) 0.9996 0.0132 0.0034 -0.0234 0.0000 2. (1.99825) BD ( 1) C 1 - O 3 ( 33.69%) 0.5804* C 1 s( 31.33%)p 2.19( 68.54%)d 0.00( 0.13%) 0.0000 -0.5562 0.0622 0.0039 0.6687 0.0712 0.4815 0.0357 0.0003 -0.0001 -0.0313 0.0000 0.0000 -0.0111 0.0140 ( 66.31%) 0.8143* O 3 s( 42.17%)p 1.36( 57.43%)d 0.01( 0.40%) 0.0000 -0.6490 0.0232 0.0001 -0.6167 0.0090 -0.4401 0.0083 0.0010 0.0000 -0.0530 0.0001 0.0001 -0.0197 0.0288 3. (1.99489) BD ( 2) C 1 - O 3 ( 34.29%) 0.5856* C 1 s( 0.00%)p 1.00( 99.84%)d 0.00( 0.16%) 0.0000 -0.0001 -0.0001 0.0000 -0.0001 -0.0001 -0.0007 0.0000 0.9983 -0.0414 0.0000 -0.0322 -0.0238 0.0000 0.0000 ( 65.71%) 0.8106* O 3 s( 0.00%)p 1.00( 99.66%)d 0.00( 0.34%) 0.0000 0.0005 0.0000 0.0000 0.0010 0.0000 0.0001 0.0000 0.9983 -0.0112 0.0001 0.0476 0.0333 0.0000 -0.0001 4. (1.99576) BD ( 1) C 1 - C 4 ( 47.71%) 0.6907* C 1 s( 36.78%)p 1.72( 63.17%)d 0.00( 0.05%) 0.0001 0.6064 0.0029 0.0002 0.7296 0.0074 -0.3150 0.0054 -0.0001 0.0000 -0.0146 0.0000 0.0000 0.0159 -0.0078 ( 52.29%) 0.7231* C 4 s( 26.63%)p 2.75( 73.32%)d 0.00( 0.05%) 0.0002 0.5159 -0.0103 0.0001 -0.7906 -0.0109 0.3287 0.0046 -0.0004 0.0000 -0.0137 0.0000 0.0000 0.0150 -0.0100 5. (1.97436) BD ( 1) C 4 - H 5 ( 63.00%) 0.7937* C 4 s( 24.14%)p 3.14( 75.82%)d 0.00( 0.04%) 0.0000 0.4913 0.0033 0.0000 0.1146 0.0107 -0.4954 0.0005 -0.7067 0.0062 -0.0023 -0.0010 0.0167 -0.0061 0.0107 ( 37.00%) 0.6083* H 5 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0004 -0.0035 0.0126 0.0168 6. (1.99107) BD ( 1) C 4 - H 6 ( 62.16%) 0.7884* C 4 s( 25.09%)p 2.98( 74.86%)d 0.00( 0.05%) -0.0001 0.5009 0.0006 -0.0002 0.5897 0.0065 0.6330 -0.0094 0.0000 0.0000 0.0183 0.0000 0.0000 -0.0027 -0.0108 ( 37.84%) 0.6152* H 6 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0013 -0.0158 -0.0147 0.0000 7. (1.97431) BD ( 1) C 4 - H 7 ( 63.00%) 0.7937* C 4 s( 24.14%)p 3.14( 75.81%)d 0.00( 0.04%) 0.0000 0.4914 0.0033 0.0000 0.1141 0.0107 -0.4950 0.0004 0.7070 -0.0062 -0.0023 0.0010 -0.0167 -0.0061 0.0107 ( 37.00%) 0.6083* H 7 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0004 -0.0034 0.0126 -0.0168 8. (1.99957) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99981) CR ( 1) O 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 -0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99943) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.98383) LP ( 1) O 3 s( 57.83%)p 0.73( 42.12%)d 0.00( 0.05%) -0.0004 0.7603 0.0131 0.0000 -0.5242 -0.0003 -0.3825 -0.0007 0.0002 0.0000 -0.0177 0.0000 0.0000 -0.0061 0.0135 12. (1.88313) LP ( 2) O 3 s( 0.01%)p 1.00( 99.77%)d 0.00( 0.22%) 0.0001 -0.0052 0.0062 0.0000 0.5839 0.0086 -0.8103 -0.0103 -0.0005 0.0000 -0.0166 0.0000 0.0000 0.0441 -0.0005 13. (0.01265) RY*( 1) C 1 s( 17.63%)p 4.61( 81.35%)d 0.06( 1.02%) 0.0000 0.0519 0.4131 -0.0541 -0.0738 0.7851 -0.0359 0.4364 0.0001 -0.0004 0.0045 0.0000 0.0000 0.0998 -0.0163 14. (0.00391) RY*( 2) C 1 s( 25.97%)p 0.23( 6.06%)d 2.62( 67.96%) 0.0000 0.0009 0.5089 0.0266 0.0021 -0.2228 -0.0435 0.0954 0.0000 0.0000 0.2507 0.0004 0.0001 -0.7853 -0.0124 15. (0.00155) RY*( 3) C 1 s( 0.00%)p 1.00( 67.50%)d 0.48( 32.50%) 0.0000 0.0000 0.0005 0.0001 0.0000 0.0002 -0.0001 -0.0014 -0.0511 -0.8200 -0.0008 -0.5676 0.0530 -0.0004 0.0000 16. (0.00132) RY*( 4) C 1 s( 8.05%)p 8.92( 71.76%)d 2.51( 20.19%) 0.0000 0.0002 0.2716 0.0820 -0.0174 0.3174 -0.0328 -0.7846 0.0001 0.0014 -0.4215 0.0009 -0.0001 -0.1404 0.0674 17. (0.00010) RY*( 5) C 1 s( 40.86%)p 0.61( 25.04%)d 0.83( 34.10%) 18. (0.00007) RY*( 6) C 1 s( 59.03%)p 0.05( 3.16%)d 0.64( 37.81%) 19. (0.00001) RY*( 7) C 1 s( 46.45%)p 0.27( 12.55%)d 0.88( 41.00%) 20. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 21. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00( 32.41%)d 2.09( 67.59%) 22. (0.00001) RY*(10) C 1 s( 1.84%)p 0.27( 0.49%)d52.99( 97.67%) 23. (0.00373) RY*( 1) H 2 s( 99.54%)p 0.00( 0.46%) -0.0121 0.9976 -0.0549 0.0392 0.0003 24. (0.00005) RY*( 2) H 2 s( 0.38%)p99.99( 99.62%) 25. (0.00004) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 26. (0.00002) RY*( 4) H 2 s( 0.13%)p99.99( 99.87%) 27. (0.00357) RY*( 1) O 3 s( 0.86%)p99.99( 98.98%)d 0.19( 0.16%) 0.0000 -0.0001 0.0906 -0.0194 -0.0065 0.5830 0.0143 -0.8060 0.0000 -0.0006 -0.0343 -0.0002 0.0002 0.0201 0.0065 28. (0.00031) RY*( 2) O 3 s( 31.94%)p 1.44( 45.95%)d 0.69( 22.11%) 0.0000 0.0200 0.5637 -0.0359 0.0395 0.5079 0.0313 0.4461 0.0000 -0.0023 -0.3998 -0.0002 -0.0001 -0.1689 0.1811 29. (0.00008) RY*( 3) O 3 s( 46.36%)p 0.01( 0.67%)d 1.14( 52.97%) 30. (0.00006) RY*( 4) O 3 s( 0.00%)p 1.00( 84.97%)d 0.18( 15.03%) 31. (0.00000) RY*( 5) O 3 s( 93.18%)p 0.00( 0.34%)d 0.07( 6.48%) 32. (0.00001) RY*( 6) O 3 s( 24.21%)p 2.04( 49.33%)d 1.09( 26.46%) 33. (0.00000) RY*( 7) O 3 s( 0.00%)p 1.00( 12.48%)d 7.01( 87.52%) 34. (0.00000) RY*( 8) O 3 s( 0.00%)p 1.00( 2.88%)d33.69( 97.12%) 35. (0.00000) RY*( 9) O 3 s( 3.31%)p 0.65( 2.14%)d28.53( 94.55%) 36. (0.00000) RY*(10) O 3 s( 0.13%)p26.09( 3.28%)d99.99( 96.59%) 37. (0.00263) RY*( 1) C 4 s( 0.02%)p99.99( 96.57%)d99.99( 3.41%) 0.0000 -0.0027 0.0121 -0.0039 -0.0014 0.5387 0.0121 0.8218 0.0000 0.0001 -0.0852 -0.0001 0.0001 -0.1633 0.0146 38. (0.00066) RY*( 2) C 4 s( 26.23%)p 2.49( 65.30%)d 0.32( 8.47%) 0.0000 -0.0053 0.5113 -0.0299 -0.0142 0.6507 0.0115 -0.4787 0.0000 -0.0004 -0.2786 0.0013 -0.0006 -0.0742 0.0401 39. (0.00041) RY*( 3) C 4 s( 0.00%)p 1.00( 61.09%)d 0.64( 38.91%) 0.0000 0.0000 0.0004 -0.0002 0.0000 0.0007 0.0000 -0.0007 0.0136 0.7815 -0.0007 -0.5707 0.2518 0.0002 -0.0002 40. (0.00009) RY*( 4) C 4 s( 19.33%)p 1.47( 28.46%)d 2.70( 52.21%) 41. (0.00003) RY*( 5) C 4 s( 48.30%)p 0.04( 1.72%)d 1.03( 49.98%) 42. (0.00000) RY*( 6) C 4 s( 84.28%)p 0.04( 3.53%)d 0.14( 12.19%) 43. (0.00000) RY*( 7) C 4 s( 0.00%)p 1.00( 34.78%)d 1.88( 65.22%) 44. (0.00000) RY*( 8) C 4 s( 0.00%)p 1.00( 4.19%)d22.89( 95.81%) 45. (0.00000) RY*( 9) C 4 s( 14.92%)p 0.24( 3.60%)d 5.46( 81.48%) 46. (0.00000) RY*(10) C 4 s( 6.92%)p 0.14( 0.95%)d13.31( 92.13%) 47. (0.00092) RY*( 1) H 5 s( 97.40%)p 0.03( 2.60%) -0.0012 0.9869 -0.1435 0.0657 -0.0333 48. (0.00008) RY*( 2) H 5 s( 1.93%)p50.77( 98.07%) 49. (0.00008) RY*( 3) H 5 s( 0.51%)p99.99( 99.49%) 50. (0.00000) RY*( 4) H 5 s( 0.20%)p99.99( 99.80%) 51. (0.00132) RY*( 1) H 6 s( 99.56%)p 0.00( 0.44%) -0.0010 0.9978 -0.0321 0.0581 0.0001 52. (0.00007) RY*( 2) H 6 s( 0.40%)p99.99( 99.60%) 53. (0.00006) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 54. (0.00001) RY*( 4) H 6 s( 0.09%)p99.99( 99.91%) 55. (0.00092) RY*( 1) H 7 s( 97.39%)p 0.03( 2.61%) -0.0012 0.9869 -0.1435 0.0660 0.0332 56. (0.00008) RY*( 2) H 7 s( 1.93%)p50.73( 98.07%) 57. (0.00008) RY*( 3) H 7 s( 0.51%)p99.99( 99.49%) 58. (0.00000) RY*( 4) H 7 s( 0.20%)p99.99( 99.80%) 59. (0.06403) BD*( 1) C 1 - H 2 ( 41.01%) 0.6404* C 1 s( 32.06%)p 2.12( 67.88%)d 0.00( 0.06%) 0.0001 -0.5653 -0.0318 -0.0014 0.1174 0.0136 -0.8151 0.0205 -0.0006 0.0000 0.0030 0.0000 -0.0001 0.0236 0.0085 ( 58.99%) -0.7680* H 2 s( 99.94%)p 0.00( 0.06%) -0.9996 -0.0132 -0.0034 0.0234 0.0000 60. (0.00708) BD*( 1) C 1 - O 3 ( 66.31%) 0.8143* C 1 s( 31.33%)p 2.19( 68.54%)d 0.00( 0.13%) 0.0000 -0.5562 0.0622 0.0039 0.6687 0.0712 0.4815 0.0357 0.0003 -0.0001 -0.0313 0.0000 0.0000 -0.0111 0.0140 ( 33.69%) -0.5804* O 3 s( 42.17%)p 1.36( 57.43%)d 0.01( 0.40%) 0.0000 -0.6490 0.0232 0.0001 -0.6167 0.0090 -0.4401 0.0083 0.0010 0.0000 -0.0530 0.0001 0.0001 -0.0197 0.0288 61. (0.04171) BD*( 2) C 1 - O 3 ( 65.71%) 0.8106* C 1 s( 0.00%)p 1.00( 99.84%)d 0.00( 0.16%) 0.0000 -0.0001 -0.0001 0.0000 -0.0001 -0.0001 -0.0007 0.0000 0.9983 -0.0414 0.0000 -0.0322 -0.0238 0.0000 0.0000 ( 34.29%) -0.5856* O 3 s( 0.00%)p 1.00( 99.66%)d 0.00( 0.34%) 0.0000 0.0005 0.0000 0.0000 0.0010 0.0000 0.0001 0.0000 0.9983 -0.0112 0.0001 0.0476 0.0333 0.0000 -0.0001 62. (0.05043) BD*( 1) C 1 - C 4 ( 52.29%) 0.7231* C 1 s( 36.78%)p 1.72( 63.17%)d 0.00( 0.05%) 0.0001 0.6064 0.0029 0.0002 0.7296 0.0074 -0.3150 0.0054 -0.0001 0.0000 -0.0146 0.0000 0.0000 0.0159 -0.0078 ( 47.71%) -0.6907* C 4 s( 26.63%)p 2.75( 73.32%)d 0.00( 0.05%) 0.0002 0.5159 -0.0103 0.0001 -0.7906 -0.0109 0.3287 0.0046 -0.0004 0.0000 -0.0137 0.0000 0.0000 0.0150 -0.0100 63. (0.00501) BD*( 1) C 4 - H 5 ( 37.00%) 0.6083* C 4 s( 24.14%)p 3.14( 75.82%)d 0.00( 0.04%) 0.0000 -0.4913 -0.0033 0.0000 -0.1146 -0.0107 0.4954 -0.0005 0.7067 -0.0062 0.0023 0.0010 -0.0167 0.0061 -0.0107 ( 63.00%) -0.7937* H 5 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0004 0.0035 -0.0126 -0.0168 64. (0.00602) BD*( 1) C 4 - H 6 ( 37.84%) 0.6152* C 4 s( 25.09%)p 2.98( 74.86%)d 0.00( 0.05%) 0.0001 -0.5009 -0.0006 0.0002 -0.5897 -0.0065 -0.6330 0.0094 0.0000 0.0000 -0.0183 0.0000 0.0000 0.0027 0.0108 ( 62.16%) -0.7884* H 6 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0013 0.0158 0.0147 0.0000 65. (0.00500) BD*( 1) C 4 - H 7 ( 37.00%) 0.6083* C 4 s( 24.14%)p 3.14( 75.81%)d 0.00( 0.04%) 0.0000 -0.4914 -0.0033 0.0000 -0.1141 -0.0107 0.4950 -0.0004 -0.7070 0.0062 0.0023 -0.0010 0.0167 0.0061 -0.0107 ( 63.00%) -0.7937* H 7 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0004 0.0034 -0.0126 0.0168 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 94.7 90.0 99.4 4.6 -- -- -- 3. BD ( 2) C 1 - O 3 90.0 215.3 0.0 0.0 89.9 0.1 6.4 90.0 4. BD ( 1) C 1 - C 4 90.0 338.8 90.0 337.2 1.6 90.0 157.4 1.4 11. LP ( 1) O 3 -- -- 90.0 216.2 -- -- -- -- 12. LP ( 2) O 3 -- -- 90.0 305.8 -- -- -- -- 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 / 27. RY*( 1) O 3 1.62 1.67 0.046 1. BD ( 1) C 1 - H 2 / 37. RY*( 1) C 4 0.98 1.25 0.031 1. BD ( 1) C 1 - H 2 / 63. BD*( 1) C 4 - H 5 0.82 0.98 0.025 1. BD ( 1) C 1 - H 2 / 65. BD*( 1) C 4 - H 7 0.82 0.98 0.025 2. BD ( 1) C 1 - O 3 / 13. RY*( 1) C 1 1.28 1.74 0.042 2. BD ( 1) C 1 - O 3 / 37. RY*( 1) C 4 0.50 1.78 0.027 2. BD ( 1) C 1 - O 3 / 64. BD*( 1) C 4 - H 6 0.55 1.52 0.026 3. BD ( 2) C 1 - O 3 / 63. BD*( 1) C 4 - H 5 1.05 0.82 0.026 3. BD ( 2) C 1 - O 3 / 65. BD*( 1) C 4 - H 7 1.05 0.82 0.026 4. BD ( 1) C 1 - C 4 / 27. RY*( 1) O 3 1.47 1.77 0.046 5. BD ( 1) C 4 - H 5 / 15. RY*( 3) C 1 0.67 1.53 0.029 5. BD ( 1) C 4 - H 5 / 59. BD*( 1) C 1 - H 2 1.22 0.93 0.030 5. BD ( 1) C 4 - H 5 / 61. BD*( 2) C 1 - O 3 4.41 0.52 0.043 6. BD ( 1) C 4 - H 6 / 16. RY*( 4) C 1 0.76 1.66 0.032 6. BD ( 1) C 4 - H 6 / 60. BD*( 1) C 1 - O 3 3.82 1.13 0.059 7. BD ( 1) C 4 - H 7 / 15. RY*( 3) C 1 0.67 1.53 0.029 7. BD ( 1) C 4 - H 7 / 59. BD*( 1) C 1 - H 2 1.22 0.93 0.030 7. BD ( 1) C 4 - H 7 / 61. BD*( 2) C 1 - O 3 4.43 0.52 0.043 8. CR ( 1) C 1 / 28. RY*( 2) O 3 0.54 11.56 0.071 8. CR ( 1) C 1 / 38. RY*( 2) C 4 1.08 11.04 0.097 9. CR ( 1) O 3 / 13. RY*( 1) C 1 5.28 19.56 0.288 10. CR ( 1) C 4 / 17. RY*( 5) C 1 0.54 11.66 0.071 11. LP ( 1) O 3 / 13. RY*( 1) C 1 12.32 1.36 0.116 11. LP ( 1) O 3 / 59. BD*( 1) C 1 - H 2 1.13 1.10 0.032 11. LP ( 1) O 3 / 62. BD*( 1) C 1 - C 4 1.29 1.08 0.034 12. LP ( 2) O 3 / 14. RY*( 2) C 1 2.05 2.40 0.065 12. LP ( 2) O 3 / 17. RY*( 5) C 1 0.85 1.85 0.036 12. LP ( 2) O 3 / 23. RY*( 1) H 2 0.59 0.87 0.021 12. LP ( 2) O 3 / 35. RY*( 9) O 3 0.52 2.36 0.032 12. LP ( 2) O 3 / 59. BD*( 1) C 1 - H 2 21.61 0.67 0.109 12. LP ( 2) O 3 / 62. BD*( 1) C 1 - C 4 20.16 0.65 0.104 12. LP ( 2) O 3 / 64. BD*( 1) C 4 - H 6 0.51 0.71 0.017 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C2H4O) 1. BD ( 1) C 1 - H 2 1.99136 -0.54453 27(v),37(v),63(v),65(v) 2. BD ( 1) C 1 - O 3 1.99825 -1.07905 13(g),64(v) 3. BD ( 2) C 1 - O 3 1.99489 -0.38219 65(v),63(v) 4. BD ( 1) C 1 - C 4 1.99576 -0.64649 27(v) 5. BD ( 1) C 4 - H 5 1.97436 -0.51508 61(v),59(v),15(v) 6. BD ( 1) C 4 - H 6 1.99107 -0.52019 60(v),16(v) 7. BD ( 1) C 4 - H 7 1.97431 -0.51510 61(v),59(v),15(v) 8. CR ( 1) C 1 1.99957 -10.16563 38(v),28(v) 9. CR ( 1) O 3 1.99981 -18.89068 13(v) 10. CR ( 1) C 4 1.99943 -10.07205 17(v) 11. LP ( 1) O 3 1.98383 -0.69308 13(v),62(v),59(v) 12. LP ( 2) O 3 1.88313 -0.26463 59(v),62(v),14(v),17(v) 23(r),35(g),64(r) 13. RY*( 1) C 1 0.01265 0.66477 14. RY*( 2) C 1 0.00391 2.13979 15. RY*( 3) C 1 0.00155 1.01973 16. RY*( 4) C 1 0.00132 1.13554 17. RY*( 5) C 1 0.00010 1.58562 18. RY*( 6) C 1 0.00007 2.78268 19. RY*( 7) C 1 0.00001 3.07442 20. RY*( 8) C 1 0.00000 2.00013 21. RY*( 9) C 1 0.00000 1.63747 22. RY*( 10) C 1 0.00001 2.26220 23. RY*( 1) H 2 0.00373 0.60364 24. RY*( 2) H 2 0.00005 2.46906 25. RY*( 3) H 2 0.00004 2.19817 26. RY*( 4) H 2 0.00002 2.94543 27. RY*( 1) O 3 0.00357 1.12624 28. RY*( 2) O 3 0.00031 1.39135 29. RY*( 3) O 3 0.00008 2.35937 30. RY*( 4) O 3 0.00006 1.09306 31. RY*( 5) O 3 0.00000 3.36446 32. RY*( 6) O 3 0.00001 1.35412 33. RY*( 7) O 3 0.00000 1.75633 34. RY*( 8) O 3 0.00000 1.78344 35. RY*( 9) O 3 0.00000 2.09561 36. RY*( 10) O 3 0.00000 1.89538 37. RY*( 1) C 4 0.00263 0.70297 38. RY*( 2) C 4 0.00066 0.87207 39. RY*( 3) C 4 0.00041 1.18967 40. RY*( 4) C 4 0.00009 1.66905 41. RY*( 5) C 4 0.00003 2.41686 42. RY*( 6) C 4 0.00000 3.70468 43. RY*( 7) C 4 0.00000 1.53519 44. RY*( 8) C 4 0.00000 2.35757 45. RY*( 9) C 4 0.00000 2.01392 46. RY*( 10) C 4 0.00000 2.23881 47. RY*( 1) H 5 0.00092 0.68009 48. RY*( 2) H 5 0.00008 2.24697 49. RY*( 3) H 5 0.00008 2.31774 50. RY*( 4) H 5 0.00000 2.96792 51. RY*( 1) H 6 0.00132 0.62676 52. RY*( 2) H 6 0.00007 2.28524 53. RY*( 3) H 6 0.00006 2.29334 54. RY*( 4) H 6 0.00001 2.99692 55. RY*( 1) H 7 0.00092 0.68018 56. RY*( 2) H 7 0.00008 2.24689 57. RY*( 3) H 7 0.00008 2.31771 58. RY*( 4) H 7 0.00000 2.96786 59. BD*( 1) C 1 - H 2 0.06403 0.40999 60. BD*( 1) C 1 - O 3 0.00708 0.60981 61. BD*( 2) C 1 - O 3 0.04171 0.00884 62. BD*( 1) C 1 - C 4 0.05043 0.38355 63. BD*( 1) C 4 - H 5 0.00501 0.43878 64. BD*( 1) C 4 - H 6 0.00602 0.44416 65. BD*( 1) C 4 - H 7 0.00500 0.43878 ------------------------------- Total Lewis 23.78577 ( 99.1074%) Valence non-Lewis 0.17928 ( 0.7470%) Rydberg non-Lewis 0.03495 ( 0.1456%) ------------------------------- Total unit 1 24.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-104|FOpt|RB3LYP|6-31G(d,p)|C2H4O1|KBG15|19- Feb-2016|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=gri d=ultrafine pop=(full,nbo)||Title Card Required||0,1|C,-0.9638662313,0 .2752802751,-0.0007037369|H,-0.4413387483,-0.7087082731,0.0023884587|O ,-0.3314715901,1.3077337942,-0.0019353731|C,-2.4776125056,0.2218011402 ,-0.0001105745|H,-2.8607749126,0.7470043013,-0.8816073386|H,-2.8528186 761,-0.8042310746,0.0017033989|H,-2.8601788959,0.7498519469,0.87994847 55||Version=EM64W-G09RevD.01|State=1-A|HF=-153.833929|RMSD=5.956e-009| RMSF=1.826e-004|Dipole=-0.7056173,-0.7035824,0.0011788|Quadrupole=-0.5 323928,-0.2761039,0.8084968,-1.3583298,0.0018364,0.0016503|PG=C01 [X(C 2H4O1)]||@ ALMOST ALL THE CHEMICAL PROCESSES WHICH OCCUR IN NATURE, WHETHER IN ANIMAL OR VEGETABLE ORGANISMS, OR IN THE NON-LIVING SURFACE OF THE EARTH ... TAKE PLACE BETWEEN SUBSTANCES IN SOLUTION -- W. OSTWALD, 1890 Job cpu time: 0 days 0 hours 0 minutes 45.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 19 14:33:52 2016. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kbg15\Desktop\1st year lab\ethanal.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.9638662313,0.2752802751,-0.0007037369 H,0,-0.4413387483,-0.7087082731,0.0023884587 O,0,-0.3314715901,1.3077337942,-0.0019353731 C,0,-2.4776125056,0.2218011402,-0.0001105745 H,0,-2.8607749126,0.7470043013,-0.8816073386 H,0,-2.8528186761,-0.8042310746,0.0017033989 H,0,-2.8601788959,0.7498519469,0.8799484755 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1141 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.2107 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.5147 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0953 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.0925 calculate D2E/DX2 analytically ! ! R6 R(4,7) 1.0953 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.5422 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 115.9461 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 123.5115 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 109.4121 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 112.1102 calculate D2E/DX2 analytically ! ! A6 A(1,4,7) 109.4116 calculate D2E/DX2 analytically ! ! A7 A(5,4,6) 109.3617 calculate D2E/DX2 analytically ! ! A8 A(5,4,7) 107.0546 calculate D2E/DX2 analytically ! ! A9 A(6,4,7) 109.359 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -121.5996 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -0.0942 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,7) 121.4075 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) 58.5332 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) -179.9615 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,7) -58.4597 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 -0.963866 0.275280 -0.000704 2 1 0 -0.441339 -0.708708 0.002388 3 8 0 -0.331472 1.307734 -0.001935 4 6 0 -2.477613 0.221801 -0.000111 5 1 0 -2.860775 0.747004 -0.881607 6 1 0 -2.852819 -0.804231 0.001703 7 1 0 -2.860179 0.749852 0.879948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.114127 0.000000 3 O 1.210737 2.019438 0.000000 4 C 1.514691 2.238809 2.405239 0.000000 5 H 2.144010 2.958753 2.735985 1.095303 0.000000 6 H 2.175659 2.413371 3.289012 1.092486 1.785114 7 H 2.144008 2.957752 2.735564 1.095308 1.761558 6 7 6 H 0.000000 7 H 1.785089 0.000000 Stoichiometry C2H4O Framework group C1[X(C2H4O)] Deg. of freedom 15 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 -0.239389 0.412166 -0.000456 2 1 0 -0.331153 1.522507 0.000910 3 8 0 -1.227922 -0.286895 0.000116 4 6 0 1.172587 -0.136116 0.000053 5 1 0 1.316763 -0.771326 -0.880521 6 1 0 1.922275 0.658549 0.000073 7 1 0 1.316299 -0.770869 0.881037 --------------------------------------------------------------------- Rotational constants (GHZ): 55.7284468 10.1413588 9.0610821 Standard basis: 6-31G(d,p) (6D, 7F) There are 65 symmetry adapted cartesian basis functions of A symmetry. There are 65 symmetry adapted basis functions of A symmetry. 65 basis functions, 112 primitive gaussians, 65 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.4586222827 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 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= 65 RedAO= T EigKep= 6.03D-03 NBF= 65 NBsUse= 65 1.00D-06 EigRej= -1.00D+00 NBFU= 65 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kbg15\Desktop\1st year lab\ethanal.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=3221787. 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) = -153.833929027 A.U. after 1 cycles NFock= 1 Conv=0.17D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 65 NBasis= 65 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 65 NOA= 12 NOB= 12 NVA= 53 NVB= 53 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 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=1111111 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=3189232. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 21 vectors produced by pass 0 Test12= 2.65D-15 4.17D-09 XBig12= 2.14D+01 3.23D+00. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 2.65D-15 4.17D-09 XBig12= 5.62D+00 7.34D-01. 21 vectors produced by pass 2 Test12= 2.65D-15 4.17D-09 XBig12= 2.79D-02 4.71D-02. 21 vectors produced by pass 3 Test12= 2.65D-15 4.17D-09 XBig12= 6.66D-05 2.21D-03. 21 vectors produced by pass 4 Test12= 2.65D-15 4.17D-09 XBig12= 7.52D-08 6.19D-05. 11 vectors produced by pass 5 Test12= 2.65D-15 4.17D-09 XBig12= 2.91D-11 1.08D-06. 3 vectors produced by pass 6 Test12= 2.65D-15 4.17D-09 XBig12= 1.43D-14 2.85D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-15 Solved reduced A of dimension 119 with 24 vectors. Isotropic polarizability for W= 0.000000 23.83 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15018 -10.28235 -10.19757 -1.04634 -0.75080 Alpha occ. eigenvalues -- -0.58138 -0.47564 -0.44368 -0.43366 -0.39817 Alpha occ. eigenvalues -- -0.36143 -0.25486 Alpha virt. eigenvalues -- -0.02792 0.10909 0.11741 0.16906 0.17293 Alpha virt. eigenvalues -- 0.25356 0.26588 0.52050 0.52863 0.56818 Alpha virt. eigenvalues -- 0.59577 0.66533 0.70841 0.76820 0.83227 Alpha virt. eigenvalues -- 0.83378 0.84157 0.90247 0.91492 0.98839 Alpha virt. eigenvalues -- 1.07829 1.21381 1.27755 1.39919 1.46666 Alpha virt. eigenvalues -- 1.60801 1.70987 1.76630 1.78549 1.90852 Alpha virt. eigenvalues -- 1.96606 2.01788 2.04537 2.06193 2.08503 Alpha virt. eigenvalues -- 2.24230 2.29056 2.35267 2.46831 2.59472 Alpha virt. eigenvalues -- 2.63567 2.65716 2.83500 2.84059 2.94701 Alpha virt. eigenvalues -- 3.00782 3.17408 3.31097 3.40671 3.49193 Alpha virt. eigenvalues -- 3.82113 4.16801 4.52465 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.15018 -10.28235 -10.19757 -1.04634 -0.75080 1 1 C 1S 0.00002 0.99285 -0.00152 -0.11863 -0.07879 2 2S 0.00050 0.04857 -0.00035 0.23106 0.16058 3 2PX 0.00007 -0.00069 -0.00010 -0.14819 0.18068 4 2PY 0.00001 -0.00048 0.00010 -0.11165 0.01272 5 2PZ 0.00000 0.00000 0.00000 0.00009 0.00004 6 3S -0.00266 -0.00902 0.00442 0.08230 0.11920 7 3PX 0.00205 -0.00290 0.00249 0.01894 0.03534 8 3PY 0.00168 -0.00102 -0.00090 0.01752 0.00746 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 10 4XX -0.00058 -0.00873 -0.00044 0.00898 0.00285 11 4YY -0.00027 -0.00896 -0.00017 -0.00735 -0.00315 12 4ZZ -0.00001 -0.00967 -0.00018 -0.01969 -0.00572 13 4XY -0.00048 0.00053 0.00012 0.02392 -0.01444 14 4XZ 0.00000 0.00000 0.00000 -0.00002 0.00001 15 4YZ 0.00000 0.00000 0.00000 -0.00002 0.00000 16 2 H 1S -0.00002 -0.00037 -0.00013 0.03000 0.05256 17 2S -0.00041 0.00212 0.00016 -0.00793 0.01385 18 3PX -0.00001 0.00012 -0.00007 -0.00130 0.00247 19 3PY 0.00005 0.00022 -0.00005 -0.00675 -0.00446 20 3PZ 0.00000 0.00000 0.00000 -0.00001 -0.00001 21 3 O 1S 0.99278 -0.00017 -0.00005 -0.19494 0.05446 22 2S 0.02582 0.00030 -0.00022 0.42687 -0.12330 23 2PX 0.00097 -0.00005 -0.00004 0.13473 0.01957 24 2PY 0.00068 0.00000 0.00000 0.09335 -0.01532 25 2PZ 0.00000 0.00000 0.00000 -0.00007 0.00003 26 3S 0.01308 -0.00230 0.00073 0.38716 -0.13427 27 3PX 0.00118 -0.00135 0.00008 0.04376 0.01311 28 3PY 0.00080 -0.00125 0.00030 0.02942 -0.00116 29 3PZ 0.00000 0.00000 0.00000 -0.00003 0.00000 30 4XX -0.00767 -0.00016 -0.00006 0.00432 0.00572 31 4YY -0.00786 -0.00003 -0.00005 -0.00352 0.00024 32 4ZZ -0.00806 0.00034 -0.00025 -0.00537 0.00001 33 4XY 0.00029 -0.00031 0.00003 0.01131 0.00077 34 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 35 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 36 4 C 1S 0.00001 0.00126 0.99290 -0.01751 -0.18265 37 2S 0.00008 -0.00006 0.05006 0.03191 0.35395 38 2PX -0.00004 0.00026 0.00003 -0.02649 -0.03765 39 2PY 0.00002 -0.00015 -0.00006 0.00331 0.02019 40 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 41 3S -0.00031 0.00330 -0.01717 0.01148 0.30645 42 3PX 0.00008 -0.00151 0.00124 -0.00421 -0.00428 43 3PY -0.00038 0.00139 -0.00031 -0.00945 0.00674 44 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 45 4XX 0.00000 -0.00050 -0.00916 0.00709 -0.00403 46 4YY 0.00002 -0.00023 -0.00902 -0.00172 -0.00783 47 4ZZ 0.00003 -0.00021 -0.00900 -0.00136 -0.00940 48 4XY -0.00003 0.00011 0.00009 -0.00189 -0.00368 49 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 5 H 1S 0.00001 -0.00009 -0.00011 0.00698 0.11485 52 2S -0.00002 0.00046 0.00266 -0.00039 0.02955 53 3PX -0.00005 -0.00003 -0.00002 -0.00057 -0.00201 54 3PY 0.00002 0.00002 -0.00011 0.00071 0.00680 55 3PZ -0.00002 0.00009 -0.00017 0.00063 0.00903 56 6 H 1S 0.00006 -0.00016 -0.00014 0.00564 0.11709 57 2S -0.00009 -0.00010 0.00255 0.00082 0.02993 58 3PX 0.00005 -0.00006 0.00010 -0.00012 -0.00853 59 3PY -0.00002 -0.00003 0.00018 -0.00047 -0.00792 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 7 H 1S 0.00001 -0.00009 -0.00011 0.00698 0.11486 62 2S -0.00002 0.00046 0.00266 -0.00039 0.02955 63 3PX -0.00005 -0.00003 -0.00002 -0.00057 -0.00201 64 3PY 0.00002 0.00002 -0.00011 0.00071 0.00679 65 3PZ 0.00002 -0.00009 0.00017 -0.00063 -0.00903 6 7 8 9 10 O O O O O Eigenvalues -- -0.58138 -0.47564 -0.44368 -0.43366 -0.39817 1 1 C 1S -0.13737 0.04549 0.00003 0.00837 -0.00515 2 2S 0.29545 -0.10945 -0.00007 -0.02933 0.02185 3 2PX 0.02822 -0.09876 -0.00004 0.36646 -0.07347 4 2PY 0.21619 0.31507 -0.00020 0.00740 -0.20506 5 2PZ 0.00017 0.00028 0.23638 0.00008 -0.00012 6 3S 0.27733 -0.09151 -0.00008 -0.00547 -0.02854 7 3PX 0.03756 -0.04819 0.00000 0.09793 0.02520 8 3PY 0.07654 0.09370 -0.00008 -0.01456 -0.04432 9 3PZ 0.00004 0.00012 0.12113 0.00005 -0.00006 10 4XX -0.01431 0.00917 -0.00002 -0.00059 0.00756 11 4YY -0.00155 0.00173 0.00001 0.00454 -0.01193 12 4ZZ -0.01013 0.00381 0.00002 0.00428 -0.00432 13 4XY -0.00592 0.00097 -0.00001 -0.00567 0.01763 14 4XZ 0.00000 -0.00001 0.00016 0.00001 0.00002 15 4YZ 0.00003 0.00001 -0.01217 -0.00001 -0.00002 16 2 H 1S 0.21481 0.12407 0.00000 -0.01907 -0.12195 17 2S 0.11168 0.10964 -0.00003 -0.00443 -0.11870 18 3PX 0.00208 -0.00014 0.00000 0.00569 -0.00085 19 3PY -0.01332 -0.00379 0.00000 0.00161 0.00323 20 3PZ -0.00002 0.00000 0.00400 0.00000 0.00001 21 3 O 1S 0.07051 -0.05334 0.00005 -0.06567 0.02594 22 2S -0.16120 0.11287 -0.00008 0.12796 -0.05100 23 2PX 0.05854 -0.30292 0.00037 -0.22562 0.26490 24 2PY 0.12839 0.05400 0.00003 -0.35474 0.07904 25 2PZ 0.00003 0.00033 0.21820 0.00036 -0.00036 26 3S -0.21170 0.22004 -0.00024 0.31898 -0.11144 27 3PX 0.03594 -0.15800 0.00019 -0.10199 0.15006 28 3PY 0.06826 0.03662 -0.00001 -0.18608 0.04590 29 3PZ 0.00000 0.00018 0.12560 0.00020 -0.00023 30 4XX 0.00442 -0.02637 0.00003 -0.01066 0.01508 31 4YY 0.01007 0.00638 0.00000 -0.02120 -0.00160 32 4ZZ -0.00193 0.00035 -0.00001 -0.00196 -0.00107 33 4XY 0.01043 -0.00326 0.00001 -0.01693 0.00734 34 4XZ 0.00000 0.00003 0.01374 0.00002 -0.00002 35 4YZ 0.00000 0.00001 0.00854 0.00002 -0.00001 36 4 C 1S 0.06914 -0.01737 0.00001 0.00444 -0.00170 37 2S -0.13719 0.03136 -0.00001 -0.00780 0.00390 38 2PX -0.12840 0.27687 -0.00030 -0.18757 0.13459 39 2PY 0.11532 0.10796 -0.00031 0.21723 0.34908 40 2PZ -0.00002 0.00033 0.37727 0.00003 0.00036 41 3S -0.16330 0.04559 -0.00004 -0.00669 -0.00609 42 3PX -0.03195 0.10662 -0.00011 -0.09458 0.05992 43 3PY 0.03330 0.05543 -0.00014 0.09741 0.14200 44 3PZ 0.00001 0.00014 0.16649 0.00001 0.00019 45 4XX 0.01211 -0.00968 0.00000 0.00972 0.01274 46 4YY 0.00316 0.00857 -0.00002 -0.00130 0.00152 47 4ZZ -0.00338 -0.00193 0.00002 -0.01077 -0.01392 48 4XY -0.00889 0.00875 -0.00001 -0.00403 0.01611 49 4XZ 0.00000 -0.00001 -0.00337 0.00001 0.00001 50 4YZ 0.00000 -0.00001 -0.01531 -0.00001 -0.00002 51 5 H 1S -0.09857 0.00253 -0.19050 -0.10112 -0.12536 52 2S -0.05229 0.00305 -0.15371 -0.07270 -0.11481 53 3PX -0.00076 0.00567 0.00249 -0.00269 0.00315 54 3PY -0.00259 0.00189 -0.00689 0.00059 0.00309 55 3PZ -0.00618 0.00052 -0.00163 -0.00446 -0.00569 56 6 H 1S -0.05939 0.17432 -0.00027 0.01237 0.24165 57 2S -0.02775 0.12917 -0.00022 0.01866 0.22184 58 3PX 0.00095 -0.00347 0.00001 -0.00425 -0.00594 59 3PY 0.00569 -0.00520 0.00001 0.00341 -0.00286 60 3PZ 0.00000 0.00001 0.00689 0.00000 0.00001 61 7 H 1S -0.09854 0.00280 0.19076 -0.10098 -0.12490 62 2S -0.05228 0.00325 0.15391 -0.07257 -0.11443 63 3PX -0.00077 0.00567 -0.00250 -0.00270 0.00314 64 3PY -0.00259 0.00190 0.00688 0.00060 0.00311 65 3PZ 0.00618 -0.00052 -0.00164 0.00446 0.00568 11 12 13 14 15 O O V V V Eigenvalues -- -0.36143 -0.25486 -0.02792 0.10909 0.11741 1 1 C 1S 0.00005 -0.00150 0.00019 -0.05017 0.08056 2 2S -0.00011 0.01600 -0.00027 0.12428 -0.08138 3 2PX -0.00008 0.09150 0.00005 0.01263 -0.03958 4 2PY -0.00026 -0.11789 -0.00032 0.17969 -0.19900 5 2PZ 0.27043 -0.00007 0.50145 0.00023 -0.00053 6 3S -0.00018 -0.01153 -0.00162 0.61123 -1.35868 7 3PX 0.00007 -0.07178 -0.00004 0.01396 -0.20235 8 3PY -0.00007 0.00573 -0.00075 0.46418 -0.31413 9 3PZ 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0.03669 63 3PX 0.00000 0.00005 0.00098 0.00005 0.00008 64 3PY -0.00008 0.00098 0.00005 -0.00006 0.00164 65 3PZ -0.00016 0.00187 0.00009 0.00167 0.00029 41 42 43 44 45 41 3S 0.40078 42 3PX 0.00000 0.08588 43 3PY 0.00000 0.00000 0.08970 44 3PZ 0.00000 0.00000 0.00000 0.09386 45 4XX -0.00331 0.00000 0.00000 0.00000 0.00132 46 4YY -0.00513 0.00000 0.00000 0.00000 0.00003 47 4ZZ -0.00372 0.00000 0.00000 0.00000 -0.00014 48 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 49 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 5 H 1S 0.03524 0.00106 0.01927 0.04252 -0.00104 52 2S 0.00397 0.00148 0.02081 0.03921 -0.00222 53 3PX 0.00006 0.00063 0.00000 0.00002 0.00000 54 3PY 0.00056 0.00001 0.00015 0.00039 0.00000 55 3PZ 0.00100 0.00002 0.00035 -0.00003 -0.00005 56 6 H 1S 0.03126 0.02708 0.02996 0.00000 0.00013 57 2S -0.01742 0.03261 0.02401 0.00000 0.00071 58 3PX 0.00082 0.00000 0.00043 0.00000 0.00001 59 3PY 0.00073 0.00039 0.00001 0.00000 -0.00009 60 3PZ 0.00000 0.00000 0.00000 0.00072 0.00000 61 7 H 1S 0.03527 0.00105 0.01923 0.04256 -0.00104 62 2S 0.00406 0.00147 0.02076 0.03925 -0.00222 63 3PX 0.00006 0.00063 0.00000 0.00002 0.00000 64 3PY 0.00056 0.00001 0.00015 0.00039 0.00000 65 3PZ 0.00100 0.00002 0.00035 -0.00003 -0.00005 46 47 48 49 50 46 4YY 0.00054 47 4ZZ 0.00009 0.00101 48 4XY 0.00000 0.00000 0.00096 49 4XZ 0.00000 0.00000 0.00000 0.00019 50 4YZ 0.00000 0.00000 0.00000 0.00000 0.00095 51 5 H 1S -0.00052 0.00142 0.00009 0.00008 0.00277 52 2S -0.00009 0.00194 0.00002 0.00002 0.00054 53 3PX -0.00001 0.00000 -0.00005 0.00001 0.00000 54 3PY 0.00000 -0.00007 0.00000 0.00000 0.00002 55 3PZ -0.00004 0.00002 0.00001 0.00000 0.00002 56 6 H 1S 0.00057 -0.00108 0.00330 0.00000 0.00000 57 2S 0.00137 -0.00240 0.00075 0.00000 0.00000 58 3PX -0.00003 -0.00004 0.00003 0.00000 0.00000 59 3PY 0.00000 -0.00001 0.00006 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00001 -0.00007 61 7 H 1S -0.00052 0.00142 0.00009 0.00008 0.00277 62 2S -0.00010 0.00195 0.00002 0.00002 0.00054 63 3PX -0.00001 0.00000 -0.00005 0.00001 0.00000 64 3PY 0.00000 -0.00007 0.00000 0.00000 0.00002 65 3PZ -0.00005 0.00002 0.00001 0.00000 0.00002 51 52 53 54 55 51 5 H 1S 0.21147 52 2S 0.10185 0.12537 53 3PX 0.00000 0.00000 0.00015 54 3PY 0.00000 0.00000 0.00000 0.00026 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00035 56 6 H 1S -0.00039 -0.00571 0.00002 0.00007 0.00000 57 2S -0.00615 -0.01414 0.00012 0.00018 -0.00007 58 3PX 0.00000 -0.00005 0.00000 0.00000 0.00000 59 3PY 0.00005 0.00010 0.00000 0.00000 0.00000 60 3PZ 0.00004 0.00016 0.00000 0.00000 0.00000 61 7 H 1S -0.00029 -0.00444 0.00000 0.00000 0.00011 62 2S -0.00444 -0.00978 0.00000 0.00000 0.00026 63 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 3PZ 0.00011 0.00026 0.00000 0.00000 0.00001 56 57 58 59 60 56 6 H 1S 0.21525 57 2S 0.11276 0.15988 58 3PX 0.00000 0.00000 0.00029 59 3PY 0.00000 0.00000 0.00000 0.00030 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00013 61 7 H 1S -0.00039 -0.00615 0.00000 0.00005 0.00004 62 2S -0.00571 -0.01416 -0.00005 0.00010 0.00016 63 3PX 0.00002 0.00012 0.00000 0.00000 0.00000 64 3PY 0.00006 0.00018 0.00000 0.00000 0.00000 65 3PZ 0.00000 -0.00007 0.00000 0.00000 0.00000 61 62 63 64 65 61 7 H 1S 0.21147 62 2S 0.10184 0.12532 63 3PX 0.00000 0.00000 0.00015 64 3PY 0.00000 0.00000 0.00000 0.00026 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00035 Gross orbital populations: 1 1 1 C 1S 1.99200 2 2S 0.73725 3 2PX 0.74171 4 2PY 0.74656 5 2PZ 0.45081 6 3S 0.45735 7 3PX 0.09912 8 3PY 0.18151 9 3PZ 0.27874 10 4XX 0.01612 11 4YY 0.00735 12 4ZZ -0.02686 13 4XY 0.02240 14 4XZ 0.01192 15 4YZ 0.00429 16 2 H 1S 0.53862 17 2S 0.37952 18 3PX 0.00148 19 3PY 0.00836 20 3PZ 0.00126 21 3 O 1S 1.99267 22 2S 0.91532 23 2PX 1.00838 24 2PY 1.07826 25 2PZ 0.77468 26 3S 1.01072 27 3PX 0.50688 28 3PY 0.58158 29 3PZ 0.51343 30 4XX -0.00364 31 4YY -0.00962 32 4ZZ -0.00660 33 4XY 0.00789 34 4XZ 0.00743 35 4YZ 0.00371 36 4 C 1S 1.99192 37 2S 0.68830 38 2PX 0.70020 39 2PY 0.72007 40 2PZ 0.71619 41 3S 0.62469 42 3PX 0.27076 43 3PY 0.31804 44 3PZ 0.36080 45 4XX -0.00539 46 4YY -0.01191 47 4ZZ -0.00880 48 4XY 0.00840 49 4XZ 0.00168 50 4YZ 0.00765 51 5 H 1S 0.52090 52 2S 0.31718 53 3PX 0.00238 54 3PY 0.00416 55 3PZ 0.00566 56 6 H 1S 0.52958 57 2S 0.34487 58 3PX 0.00471 59 3PY 0.00482 60 3PZ 0.00229 61 7 H 1S 0.52089 62 2S 0.31713 63 3PX 0.00238 64 3PY 0.00416 65 3PZ 0.00567 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.553200 0.356398 0.562312 0.304846 -0.021327 -0.013827 2 H 0.356398 0.728472 -0.052792 -0.117738 0.004612 0.005693 3 O 0.562312 -0.052792 7.945506 -0.076160 -0.000682 0.003622 4 C 0.304846 -0.117738 -0.076160 5.189861 0.370347 0.341016 5 H -0.021327 0.004612 -0.000682 0.370347 0.541304 -0.025785 6 H -0.013827 0.005693 0.003622 0.341016 -0.025785 0.601376 7 H -0.021334 0.004609 -0.000705 0.370433 -0.018197 -0.025812 7 1 C -0.021334 2 H 0.004609 3 O -0.000705 4 C 0.370433 5 H -0.018197 6 H -0.025812 7 H 0.541222 Mulliken charges: 1 1 C 0.279732 2 H 0.070746 3 O -0.381102 4 C -0.382604 5 H 0.149727 6 H 0.113716 7 H 0.149785 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.350478 3 O -0.381102 4 C 0.030623 APT charges: 1 1 C 0.768284 2 H -0.090447 3 O -0.613607 4 C -0.104119 5 H 0.022620 6 H -0.005351 7 H 0.022621 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.677836 3 O -0.613607 4 C -0.064229 Electronic spatial extent (au): = 167.2437 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.3537 Y= 0.9353 Z= -0.0001 Tot= 2.5327 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.5989 YY= -17.7115 ZZ= -17.5240 XY= -1.1329 XZ= 0.0008 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.9874 YY= 0.9000 ZZ= 1.0875 XY= -1.1329 XZ= 0.0008 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2298 YYY= -0.3578 ZZZ= 0.0013 XYY= -0.7111 XXY= 0.4603 XXZ= 0.0004 XZZ= -1.1858 YZZ= -1.2548 YYZ= 0.0015 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -147.2271 YYYY= -42.5926 ZZZZ= -21.8873 XXXY= 1.8742 XXXZ= 0.0011 YYYX= 0.4369 YYYZ= 0.0022 ZZZX= 0.0006 ZZZY= -0.0017 XXYY= -29.9192 XXZZ= -26.7135 YYZZ= -10.3704 XXYZ= -0.0001 YYXZ= -0.0010 ZZXY= -0.6870 N-N= 6.945862228274D+01 E-N=-4.981061751164D+02 KE= 1.524206343337D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.150180 29.029586 2 O -10.282350 15.884212 3 O -10.197575 15.881363 4 O -1.046335 2.683092 5 O -0.750804 1.464074 6 O -0.581382 1.515294 7 O -0.475639 1.483312 8 O -0.443677 1.085738 9 O -0.433656 1.920227 10 O -0.398166 1.341854 11 O -0.361427 1.739234 12 O -0.254860 2.182332 13 V -0.027917 1.815503 14 V 0.109091 0.992500 15 V 0.117413 1.039230 16 V 0.169061 1.016769 17 V 0.172929 1.165164 18 V 0.253555 1.421253 19 V 0.265876 1.633945 20 V 0.520501 1.926393 21 V 0.528626 1.982293 22 V 0.568182 1.960125 23 V 0.595769 1.757847 24 V 0.665328 2.859321 25 V 0.708407 2.746107 26 V 0.768197 2.064799 27 V 0.832270 2.386816 28 V 0.833778 2.630693 29 V 0.841567 2.235493 30 V 0.902475 2.477505 31 V 0.914922 2.450687 32 V 0.988387 3.481279 33 V 1.078287 3.127611 34 V 1.213806 2.094732 35 V 1.277551 2.361485 36 V 1.399194 2.648256 37 V 1.466658 2.639763 38 V 1.608011 2.647011 39 V 1.709866 2.754432 40 V 1.766301 3.121837 41 V 1.785485 2.996840 42 V 1.908521 2.921659 43 V 1.966061 3.186035 44 V 2.017879 2.864407 45 V 2.045372 3.345000 46 V 2.061930 3.156472 47 V 2.085034 3.610702 48 V 2.242301 3.320872 49 V 2.290563 3.278502 50 V 2.352674 3.659938 51 V 2.468310 3.454477 52 V 2.594722 3.844362 53 V 2.635671 3.826880 54 V 2.657156 3.683307 55 V 2.834997 4.126833 56 V 2.840587 3.866848 57 V 2.947007 4.584874 58 V 3.007817 4.815495 59 V 3.174079 4.839021 60 V 3.310974 4.997033 61 V 3.406713 5.064397 62 V 3.491931 5.201742 63 V 3.821125 10.326721 64 V 4.168012 9.907070 65 V 4.524652 10.069778 Total kinetic energy from orbitals= 1.524206343337D+02 Exact polarizability: 28.563 1.360 25.458 -0.003 0.004 17.462 Approx polarizability: 40.962 6.760 35.484 -0.008 0.000 23.676 ******************************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: 13019 in NPA, 17159 in NBO ( 268435141 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99956 -10.16557 2 C 1 S Val( 2S) 0.95424 -0.23309 3 C 1 S Ryd( 3S) 0.00678 1.09302 4 C 1 S Ryd( 4S) 0.00010 3.78645 5 C 1 px Val( 2p) 0.85199 -0.01096 6 C 1 px Ryd( 3p) 0.01157 0.58970 7 C 1 py Val( 2p) 1.04139 -0.04649 8 C 1 py Ryd( 3p) 0.00477 0.77854 9 C 1 pz Val( 2p) 0.70979 -0.12576 10 C 1 pz Ryd( 3p) 0.00182 0.54212 11 C 1 dxy Ryd( 3d) 0.00130 2.45406 12 C 1 dxz Ryd( 3d) 0.00100 2.12222 13 C 1 dyz Ryd( 3d) 0.00043 1.99216 14 C 1 dx2y2 Ryd( 3d) 0.00291 2.69736 15 C 1 dz2 Ryd( 3d) 0.00029 2.29319 16 H 2 S Val( 1S) 0.85409 0.01990 17 H 2 S Ryd( 2S) 0.00357 0.61057 18 H 2 px Ryd( 2p) 0.00008 2.45557 19 H 2 py Ryd( 2p) 0.00053 2.96322 20 H 2 pz Ryd( 2p) 0.00004 2.19817 21 O 3 S Cor( 1S) 1.99981 -18.88957 22 O 3 S Val( 2S) 1.70620 -0.90059 23 O 3 S Ryd( 3S) 0.00127 1.51498 24 O 3 S Ryd( 4S) 0.00001 3.49178 25 O 3 px Val( 2p) 1.69200 -0.29404 26 O 3 px Ryd( 3p) 0.00155 1.14437 27 O 3 py Val( 2p) 1.78396 -0.27849 28 O 3 py Ryd( 3p) 0.00267 1.11813 29 O 3 pz Val( 2p) 1.32053 -0.24594 30 O 3 pz Ryd( 3p) 0.00019 0.98800 31 O 3 dxy Ryd( 3d) 0.00498 2.30583 32 O 3 dxz Ryd( 3d) 0.00298 1.82562 33 O 3 dyz Ryd( 3d) 0.00148 1.81834 34 O 3 dx2y2 Ryd( 3d) 0.00427 2.01961 35 O 3 dz2 Ryd( 3d) 0.00148 1.99539 36 C 4 S Cor( 1S) 1.99943 -10.07207 37 C 4 S Val( 2S) 1.14848 -0.29655 38 C 4 S Ryd( 3S) 0.00030 1.19788 39 C 4 S Ryd( 4S) 0.00001 4.31479 40 C 4 px Val( 2p) 1.13577 -0.10620 41 C 4 px Ryd( 3p) 0.00150 0.54576 42 C 4 py Val( 2p) 1.24701 -0.10491 43 C 4 py Ryd( 3p) 0.00203 0.62984 44 C 4 pz Val( 2p) 1.26466 -0.10851 45 C 4 pz Ryd( 3p) 0.00034 0.60156 46 C 4 dxy Ryd( 3d) 0.00077 2.38442 47 C 4 dxz Ryd( 3d) 0.00014 1.98437 48 C 4 dyz Ryd( 3d) 0.00072 2.50094 49 C 4 dx2y2 Ryd( 3d) 0.00043 2.21567 50 C 4 dz2 Ryd( 3d) 0.00055 2.34382 51 H 5 S Val( 1S) 0.73340 0.07157 52 H 5 S Ryd( 2S) 0.00090 0.63049 53 H 5 px Ryd( 2p) 0.00010 2.28766 54 H 5 py Ryd( 2p) 0.00017 2.54753 55 H 5 pz Ryd( 2p) 0.00025 2.75158 56 H 6 S Val( 1S) 0.75686 0.06798 57 H 6 S Ryd( 2S) 0.00131 0.62461 58 H 6 px Ryd( 2p) 0.00022 2.62717 59 H 6 py Ryd( 2p) 0.00021 2.66234 60 H 6 pz Ryd( 2p) 0.00006 2.29334 61 H 7 S Val( 1S) 0.73335 0.07157 62 H 7 S Ryd( 2S) 0.00090 0.63046 63 H 7 px Ryd( 2p) 0.00010 2.28754 64 H 7 py Ryd( 2p) 0.00017 2.54718 65 H 7 pz Ryd( 2p) 0.00025 2.75199 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.41206 1.99956 3.55741 0.03096 5.58794 H 2 0.14170 0.00000 0.85409 0.00421 0.85830 O 3 -0.52338 1.99981 6.50268 0.02088 8.52338 C 4 -0.80213 1.99943 4.79592 0.00678 6.80213 H 5 0.26518 0.00000 0.73340 0.00142 0.73482 H 6 0.24134 0.00000 0.75686 0.00180 0.75866 H 7 0.26524 0.00000 0.73335 0.00142 0.73476 ======================================================================= * Total * 0.00000 5.99880 17.93371 0.06748 24.00000 Natural Population -------------------------------------------------------- Core 5.99880 ( 99.9801% of 6) Valence 17.93371 ( 99.6317% of 18) Natural Minimal Basis 23.93252 ( 99.7188% of 24) Natural Rydberg Basis 0.06748 ( 0.2812% of 24) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.95)2p( 2.60)3S( 0.01)3p( 0.02)3d( 0.01) H 2 1S( 0.85) O 3 [core]2S( 1.71)2p( 4.80)3d( 0.02) C 4 [core]2S( 1.15)2p( 3.65) H 5 1S( 0.73) H 6 1S( 0.76) H 7 1S( 0.73) 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 23.33697 0.66303 3 8 0 1 2 1 0.07 2(2) 1.90 23.33697 0.66303 3 8 0 1 2 1 0.07 3(1) 1.80 23.78577 0.21423 3 7 0 2 0 0 0.07 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 5.99880 ( 99.980% of 6) Valence Lewis 17.78697 ( 98.816% of 18) ================== ============================ Total Lewis 23.78577 ( 99.107% of 24) ----------------------------------------------------- Valence non-Lewis 0.17928 ( 0.747% of 24) Rydberg non-Lewis 0.03495 ( 0.146% of 24) ================== ============================ Total non-Lewis 0.21423 ( 0.893% of 24) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99136) BD ( 1) C 1 - H 2 ( 58.99%) 0.7680* C 1 s( 32.06%)p 2.12( 67.88%)d 0.00( 0.06%) -0.0001 0.5653 0.0318 0.0014 -0.1174 -0.0136 0.8151 -0.0205 0.0006 0.0000 -0.0030 0.0000 0.0001 -0.0236 -0.0085 ( 41.01%) 0.6404* H 2 s( 99.94%)p 0.00( 0.06%) 0.9996 0.0132 0.0034 -0.0234 0.0000 2. (1.99825) BD ( 1) C 1 - O 3 ( 33.69%) 0.5804* C 1 s( 31.33%)p 2.19( 68.54%)d 0.00( 0.13%) 0.0000 -0.5562 0.0622 0.0039 0.6687 0.0712 0.4815 0.0357 0.0003 -0.0001 -0.0313 0.0000 0.0000 -0.0111 0.0140 ( 66.31%) 0.8143* O 3 s( 42.17%)p 1.36( 57.43%)d 0.01( 0.40%) 0.0000 -0.6490 0.0232 0.0001 -0.6167 0.0090 -0.4401 0.0083 0.0010 0.0000 -0.0530 0.0001 0.0001 -0.0197 0.0288 3. (1.99489) BD ( 2) C 1 - O 3 ( 34.29%) 0.5856* C 1 s( 0.00%)p 1.00( 99.84%)d 0.00( 0.16%) 0.0000 -0.0001 -0.0001 0.0000 -0.0001 -0.0001 -0.0007 0.0000 0.9983 -0.0414 0.0000 -0.0322 -0.0238 0.0000 0.0000 ( 65.71%) 0.8106* O 3 s( 0.00%)p 1.00( 99.66%)d 0.00( 0.34%) 0.0000 0.0005 0.0000 0.0000 0.0010 0.0000 0.0001 0.0000 0.9983 -0.0112 0.0001 0.0476 0.0333 0.0000 -0.0001 4. (1.99576) BD ( 1) C 1 - C 4 ( 47.71%) 0.6907* C 1 s( 36.78%)p 1.72( 63.17%)d 0.00( 0.05%) 0.0001 0.6064 0.0029 0.0002 0.7296 0.0074 -0.3150 0.0054 -0.0001 0.0000 -0.0146 0.0000 0.0000 0.0159 -0.0078 ( 52.29%) 0.7231* C 4 s( 26.63%)p 2.75( 73.32%)d 0.00( 0.05%) 0.0002 0.5159 -0.0103 0.0001 -0.7906 -0.0109 0.3287 0.0046 -0.0004 0.0000 -0.0137 0.0000 0.0000 0.0150 -0.0100 5. (1.97436) BD ( 1) C 4 - H 5 ( 63.00%) 0.7937* C 4 s( 24.14%)p 3.14( 75.82%)d 0.00( 0.04%) 0.0000 0.4913 0.0033 0.0000 0.1146 0.0107 -0.4954 0.0005 -0.7067 0.0062 -0.0023 -0.0010 0.0167 -0.0061 0.0107 ( 37.00%) 0.6083* H 5 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0004 -0.0035 0.0126 0.0168 6. (1.99107) BD ( 1) C 4 - H 6 ( 62.16%) 0.7884* C 4 s( 25.09%)p 2.98( 74.86%)d 0.00( 0.05%) -0.0001 0.5009 0.0006 -0.0002 0.5897 0.0065 0.6330 -0.0094 0.0000 0.0000 0.0183 0.0000 0.0000 -0.0027 -0.0108 ( 37.84%) 0.6152* H 6 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0013 -0.0158 -0.0147 0.0000 7. (1.97431) BD ( 1) C 4 - H 7 ( 63.00%) 0.7937* C 4 s( 24.14%)p 3.14( 75.81%)d 0.00( 0.04%) 0.0000 0.4914 0.0033 0.0000 0.1141 0.0107 -0.4950 0.0004 0.7070 -0.0062 -0.0023 0.0010 -0.0167 -0.0061 0.0107 ( 37.00%) 0.6083* H 7 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0004 -0.0034 0.0126 -0.0168 8. (1.99957) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99981) CR ( 1) O 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 -0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99943) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.98383) LP ( 1) O 3 s( 57.83%)p 0.73( 42.12%)d 0.00( 0.05%) -0.0004 0.7603 0.0131 0.0000 -0.5242 -0.0003 -0.3825 -0.0007 0.0002 0.0000 -0.0177 0.0000 0.0000 -0.0061 0.0135 12. (1.88313) LP ( 2) O 3 s( 0.01%)p 1.00( 99.77%)d 0.00( 0.22%) 0.0001 -0.0052 0.0062 0.0000 0.5839 0.0086 -0.8103 -0.0103 -0.0005 0.0000 -0.0166 0.0000 0.0000 0.0441 -0.0005 13. (0.01265) RY*( 1) C 1 s( 17.63%)p 4.61( 81.35%)d 0.06( 1.02%) 0.0000 0.0519 0.4131 -0.0541 -0.0738 0.7851 -0.0359 0.4364 0.0001 -0.0004 0.0045 0.0000 0.0000 0.0998 -0.0163 14. (0.00391) RY*( 2) C 1 s( 25.97%)p 0.23( 6.06%)d 2.62( 67.96%) 0.0000 0.0009 0.5089 0.0266 0.0021 -0.2228 -0.0435 0.0954 0.0000 0.0000 0.2507 0.0004 0.0001 -0.7853 -0.0124 15. (0.00155) RY*( 3) C 1 s( 0.00%)p 1.00( 67.50%)d 0.48( 32.50%) 0.0000 0.0000 0.0005 0.0001 0.0000 0.0002 -0.0001 -0.0014 -0.0511 -0.8200 -0.0008 -0.5676 0.0530 -0.0004 0.0000 16. (0.00132) RY*( 4) C 1 s( 8.05%)p 8.92( 71.76%)d 2.51( 20.19%) 0.0000 0.0002 0.2716 0.0820 -0.0174 0.3174 -0.0328 -0.7846 0.0001 0.0014 -0.4215 0.0009 -0.0001 -0.1404 0.0674 17. (0.00010) RY*( 5) C 1 s( 40.86%)p 0.61( 25.04%)d 0.83( 34.10%) 18. (0.00007) RY*( 6) C 1 s( 59.03%)p 0.05( 3.16%)d 0.64( 37.81%) 19. (0.00001) RY*( 7) C 1 s( 46.45%)p 0.27( 12.55%)d 0.88( 41.00%) 20. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 21. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00( 32.41%)d 2.09( 67.59%) 22. (0.00001) RY*(10) C 1 s( 1.84%)p 0.27( 0.49%)d52.99( 97.67%) 23. (0.00373) RY*( 1) H 2 s( 99.54%)p 0.00( 0.46%) -0.0121 0.9976 -0.0549 0.0392 0.0003 24. (0.00005) RY*( 2) H 2 s( 0.38%)p99.99( 99.62%) 25. (0.00004) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 26. (0.00002) RY*( 4) H 2 s( 0.13%)p99.99( 99.87%) 27. (0.00357) RY*( 1) O 3 s( 0.86%)p99.99( 98.98%)d 0.19( 0.16%) 0.0000 -0.0001 0.0906 -0.0194 -0.0065 0.5830 0.0143 -0.8060 0.0000 -0.0006 -0.0343 -0.0002 0.0002 0.0201 0.0065 28. (0.00031) RY*( 2) O 3 s( 31.94%)p 1.44( 45.95%)d 0.69( 22.11%) 0.0000 0.0200 0.5637 -0.0359 0.0395 0.5079 0.0313 0.4461 0.0000 -0.0023 -0.3998 -0.0002 -0.0001 -0.1689 0.1811 29. (0.00008) RY*( 3) O 3 s( 46.36%)p 0.01( 0.67%)d 1.14( 52.97%) 30. (0.00006) RY*( 4) O 3 s( 0.00%)p 1.00( 84.97%)d 0.18( 15.03%) 31. (0.00000) RY*( 5) O 3 s( 93.18%)p 0.00( 0.34%)d 0.07( 6.48%) 32. (0.00001) RY*( 6) O 3 s( 24.21%)p 2.04( 49.33%)d 1.09( 26.46%) 33. (0.00000) RY*( 7) O 3 s( 0.00%)p 1.00( 12.48%)d 7.01( 87.52%) 34. (0.00000) RY*( 8) O 3 s( 0.00%)p 1.00( 2.88%)d33.69( 97.12%) 35. (0.00000) RY*( 9) O 3 s( 3.31%)p 0.65( 2.14%)d28.53( 94.55%) 36. (0.00000) RY*(10) O 3 s( 0.13%)p26.09( 3.28%)d99.99( 96.59%) 37. (0.00263) RY*( 1) C 4 s( 0.02%)p99.99( 96.57%)d99.99( 3.41%) 0.0000 -0.0027 0.0121 -0.0039 -0.0014 0.5387 0.0121 0.8218 0.0000 0.0001 -0.0852 -0.0001 0.0001 -0.1633 0.0146 38. (0.00066) RY*( 2) C 4 s( 26.23%)p 2.49( 65.30%)d 0.32( 8.47%) 0.0000 -0.0053 0.5113 -0.0299 -0.0142 0.6507 0.0115 -0.4787 0.0000 -0.0004 -0.2786 0.0013 -0.0006 -0.0742 0.0401 39. (0.00041) RY*( 3) C 4 s( 0.00%)p 1.00( 61.09%)d 0.64( 38.91%) 0.0000 0.0000 0.0004 -0.0002 0.0000 0.0007 0.0000 -0.0007 0.0136 0.7815 -0.0007 -0.5707 0.2518 0.0002 -0.0002 40. (0.00009) RY*( 4) C 4 s( 19.33%)p 1.47( 28.46%)d 2.70( 52.21%) 41. (0.00003) RY*( 5) C 4 s( 48.30%)p 0.04( 1.72%)d 1.03( 49.98%) 42. (0.00000) RY*( 6) C 4 s( 84.28%)p 0.04( 3.53%)d 0.14( 12.19%) 43. (0.00000) RY*( 7) C 4 s( 0.00%)p 1.00( 34.78%)d 1.88( 65.22%) 44. (0.00000) RY*( 8) C 4 s( 0.00%)p 1.00( 4.19%)d22.89( 95.81%) 45. (0.00000) RY*( 9) C 4 s( 14.92%)p 0.24( 3.60%)d 5.46( 81.48%) 46. (0.00000) RY*(10) C 4 s( 6.92%)p 0.14( 0.95%)d13.31( 92.13%) 47. (0.00092) RY*( 1) H 5 s( 97.40%)p 0.03( 2.60%) -0.0012 0.9869 -0.1435 0.0657 -0.0333 48. (0.00008) RY*( 2) H 5 s( 1.93%)p50.77( 98.07%) 49. (0.00008) RY*( 3) H 5 s( 0.51%)p99.99( 99.49%) 50. (0.00000) RY*( 4) H 5 s( 0.20%)p99.99( 99.80%) 51. (0.00132) RY*( 1) H 6 s( 99.56%)p 0.00( 0.44%) -0.0010 0.9978 -0.0321 0.0581 0.0001 52. (0.00007) RY*( 2) H 6 s( 0.40%)p99.99( 99.60%) 53. (0.00006) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 54. (0.00001) RY*( 4) H 6 s( 0.09%)p99.99( 99.91%) 55. (0.00092) RY*( 1) H 7 s( 97.39%)p 0.03( 2.61%) -0.0012 0.9869 -0.1435 0.0660 0.0332 56. (0.00008) RY*( 2) H 7 s( 1.93%)p50.73( 98.07%) 57. (0.00008) RY*( 3) H 7 s( 0.51%)p99.99( 99.49%) 58. (0.00000) RY*( 4) H 7 s( 0.20%)p99.99( 99.80%) 59. (0.06403) BD*( 1) C 1 - H 2 ( 41.01%) 0.6404* C 1 s( 32.06%)p 2.12( 67.88%)d 0.00( 0.06%) 0.0001 -0.5653 -0.0318 -0.0014 0.1174 0.0136 -0.8151 0.0205 -0.0006 0.0000 0.0030 0.0000 -0.0001 0.0236 0.0085 ( 58.99%) -0.7680* H 2 s( 99.94%)p 0.00( 0.06%) -0.9996 -0.0132 -0.0034 0.0234 0.0000 60. (0.00708) BD*( 1) C 1 - O 3 ( 66.31%) 0.8143* C 1 s( 31.33%)p 2.19( 68.54%)d 0.00( 0.13%) 0.0000 -0.5562 0.0622 0.0039 0.6687 0.0712 0.4815 0.0357 0.0003 -0.0001 -0.0313 0.0000 0.0000 -0.0111 0.0140 ( 33.69%) -0.5804* O 3 s( 42.17%)p 1.36( 57.43%)d 0.01( 0.40%) 0.0000 -0.6490 0.0232 0.0001 -0.6167 0.0090 -0.4401 0.0083 0.0010 0.0000 -0.0530 0.0001 0.0001 -0.0197 0.0288 61. (0.04171) BD*( 2) C 1 - O 3 ( 65.71%) 0.8106* C 1 s( 0.00%)p 1.00( 99.84%)d 0.00( 0.16%) 0.0000 -0.0001 -0.0001 0.0000 -0.0001 -0.0001 -0.0007 0.0000 0.9983 -0.0414 0.0000 -0.0322 -0.0238 0.0000 0.0000 ( 34.29%) -0.5856* O 3 s( 0.00%)p 1.00( 99.66%)d 0.00( 0.34%) 0.0000 0.0005 0.0000 0.0000 0.0010 0.0000 0.0001 0.0000 0.9983 -0.0112 0.0001 0.0476 0.0333 0.0000 -0.0001 62. (0.05043) BD*( 1) C 1 - C 4 ( 52.29%) 0.7231* C 1 s( 36.78%)p 1.72( 63.17%)d 0.00( 0.05%) 0.0001 0.6064 0.0029 0.0002 0.7296 0.0074 -0.3150 0.0054 -0.0001 0.0000 -0.0146 0.0000 0.0000 0.0159 -0.0078 ( 47.71%) -0.6907* C 4 s( 26.63%)p 2.75( 73.32%)d 0.00( 0.05%) 0.0002 0.5159 -0.0103 0.0001 -0.7906 -0.0109 0.3287 0.0046 -0.0004 0.0000 -0.0137 0.0000 0.0000 0.0150 -0.0100 63. (0.00501) BD*( 1) C 4 - H 5 ( 37.00%) 0.6083* C 4 s( 24.14%)p 3.14( 75.82%)d 0.00( 0.04%) 0.0000 -0.4913 -0.0033 0.0000 -0.1146 -0.0107 0.4954 -0.0005 0.7067 -0.0062 0.0023 0.0010 -0.0167 0.0061 -0.0107 ( 63.00%) -0.7937* H 5 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0004 0.0035 -0.0126 -0.0168 64. (0.00602) BD*( 1) C 4 - H 6 ( 37.84%) 0.6152* C 4 s( 25.09%)p 2.98( 74.86%)d 0.00( 0.05%) 0.0001 -0.5009 -0.0006 0.0002 -0.5897 -0.0065 -0.6330 0.0094 0.0000 0.0000 -0.0183 0.0000 0.0000 0.0027 0.0108 ( 62.16%) -0.7884* H 6 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0013 0.0158 0.0147 0.0000 65. (0.00500) BD*( 1) C 4 - H 7 ( 37.00%) 0.6083* C 4 s( 24.14%)p 3.14( 75.81%)d 0.00( 0.04%) 0.0000 -0.4914 -0.0033 0.0000 -0.1141 -0.0107 0.4950 -0.0004 -0.7070 0.0062 0.0023 -0.0010 0.0167 0.0061 -0.0107 ( 63.00%) -0.7937* H 7 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0004 0.0034 -0.0126 0.0168 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 94.7 90.0 99.4 4.6 -- -- -- 3. BD ( 2) C 1 - O 3 90.0 215.3 0.0 0.0 89.9 0.1 6.4 90.0 4. BD ( 1) C 1 - C 4 90.0 338.8 90.0 337.2 1.6 90.0 157.4 1.4 11. LP ( 1) O 3 -- -- 90.0 216.2 -- -- -- -- 12. LP ( 2) O 3 -- -- 90.0 305.8 -- -- -- -- 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 / 27. RY*( 1) O 3 1.62 1.67 0.046 1. BD ( 1) C 1 - H 2 / 37. RY*( 1) C 4 0.98 1.25 0.031 1. BD ( 1) C 1 - H 2 / 63. BD*( 1) C 4 - H 5 0.82 0.98 0.025 1. BD ( 1) C 1 - H 2 / 65. BD*( 1) C 4 - H 7 0.82 0.98 0.025 2. BD ( 1) C 1 - O 3 / 13. RY*( 1) C 1 1.28 1.74 0.042 2. BD ( 1) C 1 - O 3 / 37. RY*( 1) C 4 0.50 1.78 0.027 2. BD ( 1) C 1 - O 3 / 64. BD*( 1) C 4 - H 6 0.55 1.52 0.026 3. BD ( 2) C 1 - O 3 / 63. BD*( 1) C 4 - H 5 1.05 0.82 0.026 3. BD ( 2) C 1 - O 3 / 65. BD*( 1) C 4 - H 7 1.05 0.82 0.026 4. BD ( 1) C 1 - C 4 / 27. RY*( 1) O 3 1.47 1.77 0.046 5. BD ( 1) C 4 - H 5 / 15. RY*( 3) C 1 0.67 1.53 0.029 5. BD ( 1) C 4 - H 5 / 59. BD*( 1) C 1 - H 2 1.22 0.93 0.030 5. BD ( 1) C 4 - H 5 / 61. BD*( 2) C 1 - O 3 4.41 0.52 0.043 6. BD ( 1) C 4 - H 6 / 16. RY*( 4) C 1 0.76 1.66 0.032 6. BD ( 1) C 4 - H 6 / 60. BD*( 1) C 1 - O 3 3.82 1.13 0.059 7. BD ( 1) C 4 - H 7 / 15. RY*( 3) C 1 0.67 1.53 0.029 7. BD ( 1) C 4 - H 7 / 59. BD*( 1) C 1 - H 2 1.22 0.93 0.030 7. BD ( 1) C 4 - H 7 / 61. BD*( 2) C 1 - O 3 4.43 0.52 0.043 8. CR ( 1) C 1 / 28. RY*( 2) O 3 0.54 11.56 0.071 8. CR ( 1) C 1 / 38. RY*( 2) C 4 1.08 11.04 0.097 9. CR ( 1) O 3 / 13. RY*( 1) C 1 5.28 19.56 0.288 10. CR ( 1) C 4 / 17. RY*( 5) C 1 0.54 11.66 0.071 11. LP ( 1) O 3 / 13. RY*( 1) C 1 12.32 1.36 0.116 11. LP ( 1) O 3 / 59. BD*( 1) C 1 - H 2 1.13 1.10 0.032 11. LP ( 1) O 3 / 62. BD*( 1) C 1 - C 4 1.29 1.08 0.034 12. LP ( 2) O 3 / 14. RY*( 2) C 1 2.05 2.40 0.065 12. LP ( 2) O 3 / 17. RY*( 5) C 1 0.85 1.85 0.036 12. LP ( 2) O 3 / 23. RY*( 1) H 2 0.59 0.87 0.021 12. LP ( 2) O 3 / 35. RY*( 9) O 3 0.52 2.36 0.032 12. LP ( 2) O 3 / 59. BD*( 1) C 1 - H 2 21.61 0.67 0.109 12. LP ( 2) O 3 / 62. BD*( 1) C 1 - C 4 20.16 0.65 0.104 12. LP ( 2) O 3 / 64. BD*( 1) C 4 - H 6 0.51 0.71 0.017 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C2H4O) 1. BD ( 1) C 1 - H 2 1.99136 -0.54453 27(v),37(v),63(v),65(v) 2. BD ( 1) C 1 - O 3 1.99825 -1.07905 13(g),64(v) 3. BD ( 2) C 1 - O 3 1.99489 -0.38219 65(v),63(v) 4. BD ( 1) C 1 - C 4 1.99576 -0.64649 27(v) 5. BD ( 1) C 4 - H 5 1.97436 -0.51508 61(v),59(v),15(v) 6. BD ( 1) C 4 - H 6 1.99107 -0.52019 60(v),16(v) 7. BD ( 1) C 4 - H 7 1.97431 -0.51510 61(v),59(v),15(v) 8. CR ( 1) C 1 1.99957 -10.16563 38(v),28(v) 9. CR ( 1) O 3 1.99981 -18.89068 13(v) 10. CR ( 1) C 4 1.99943 -10.07205 17(v) 11. LP ( 1) O 3 1.98383 -0.69308 13(v),62(v),59(v) 12. LP ( 2) O 3 1.88313 -0.26463 59(v),62(v),14(v),17(v) 23(r),35(g),64(r) 13. RY*( 1) C 1 0.01265 0.66477 14. RY*( 2) C 1 0.00391 2.13979 15. RY*( 3) C 1 0.00155 1.01973 16. RY*( 4) C 1 0.00132 1.13554 17. RY*( 5) C 1 0.00010 1.58562 18. RY*( 6) C 1 0.00007 2.78268 19. RY*( 7) C 1 0.00001 3.07442 20. RY*( 8) C 1 0.00000 2.00013 21. RY*( 9) C 1 0.00000 1.63747 22. RY*( 10) C 1 0.00001 2.26220 23. RY*( 1) H 2 0.00373 0.60364 24. RY*( 2) H 2 0.00005 2.46906 25. RY*( 3) H 2 0.00004 2.19817 26. RY*( 4) H 2 0.00002 2.94543 27. RY*( 1) O 3 0.00357 1.12624 28. RY*( 2) O 3 0.00031 1.39135 29. RY*( 3) O 3 0.00008 2.35937 30. RY*( 4) O 3 0.00006 1.09306 31. RY*( 5) O 3 0.00000 3.36446 32. RY*( 6) O 3 0.00001 1.35412 33. RY*( 7) O 3 0.00000 1.75633 34. RY*( 8) O 3 0.00000 1.78344 35. RY*( 9) O 3 0.00000 2.09561 36. RY*( 10) O 3 0.00000 1.89538 37. RY*( 1) C 4 0.00263 0.70297 38. RY*( 2) C 4 0.00066 0.87207 39. RY*( 3) C 4 0.00041 1.18967 40. RY*( 4) C 4 0.00009 1.66905 41. RY*( 5) C 4 0.00003 2.41686 42. RY*( 6) C 4 0.00000 3.70468 43. RY*( 7) C 4 0.00000 1.53519 44. RY*( 8) C 4 0.00000 2.35757 45. RY*( 9) C 4 0.00000 2.01392 46. RY*( 10) C 4 0.00000 2.23881 47. RY*( 1) H 5 0.00092 0.68009 48. RY*( 2) H 5 0.00008 2.24697 49. RY*( 3) H 5 0.00008 2.31774 50. RY*( 4) H 5 0.00000 2.96792 51. RY*( 1) H 6 0.00132 0.62676 52. RY*( 2) H 6 0.00007 2.28524 53. RY*( 3) H 6 0.00006 2.29334 54. RY*( 4) H 6 0.00001 2.99692 55. RY*( 1) H 7 0.00092 0.68018 56. RY*( 2) H 7 0.00008 2.24689 57. RY*( 3) H 7 0.00008 2.31771 58. RY*( 4) H 7 0.00000 2.96786 59. BD*( 1) C 1 - H 2 0.06403 0.40999 60. BD*( 1) C 1 - O 3 0.00708 0.60981 61. BD*( 2) C 1 - O 3 0.04171 0.00884 62. BD*( 1) C 1 - C 4 0.05043 0.38355 63. BD*( 1) C 4 - H 5 0.00501 0.43878 64. BD*( 1) C 4 - H 6 0.00602 0.44416 65. BD*( 1) C 4 - H 7 0.00500 0.43878 ------------------------------- Total Lewis 23.78577 ( 99.1074%) Valence non-Lewis 0.17928 ( 0.7470%) Rydberg non-Lewis 0.03495 ( 0.1456%) ------------------------------- Total unit 1 24.00000 (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 --- -168.5309 -0.0015 -0.0013 -0.0007 12.5291 16.0585 Low frequencies --- 31.2759 507.2787 753.7288 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.8655182 1.8296074 7.0698967 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 -- -168.5262 507.2786 753.7280 Red. masses -- 1.1918 2.6983 1.1754 Frc consts -- 0.0199 0.4091 0.3934 IR Inten -- 7.2459 11.9592 1.8366 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.09 -0.01 0.20 0.00 0.00 0.00 -0.09 2 1 0.00 0.00 0.41 -0.20 0.18 0.00 0.00 0.00 0.58 3 8 0.00 0.00 -0.07 0.21 -0.10 0.00 0.00 0.00 0.04 4 6 0.00 0.00 -0.03 -0.18 -0.03 0.00 0.00 0.00 -0.07 5 1 -0.20 -0.42 0.25 -0.53 -0.12 0.01 0.47 -0.19 0.15 6 1 0.00 0.00 -0.51 0.21 -0.40 0.00 0.00 0.00 0.29 7 1 0.20 0.42 0.25 -0.53 -0.12 -0.01 -0.47 0.19 0.15 4 5 6 A A A Frequencies -- 930.9391 1101.3083 1135.6775 Red. masses -- 2.2954 1.9591 1.7200 Frc consts -- 1.1721 1.4000 1.3070 IR Inten -- 12.6610 39.7394 1.4056 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.12 0.00 -0.12 0.17 0.00 0.00 0.00 0.21 2 1 0.40 -0.09 0.00 -0.15 0.18 0.00 0.00 0.00 -0.69 3 8 0.09 0.04 0.00 0.06 -0.02 0.00 0.00 0.00 -0.04 4 6 -0.26 0.01 0.00 0.00 -0.19 0.00 0.00 0.00 -0.13 5 1 0.05 0.15 -0.04 0.54 0.07 -0.10 0.36 -0.23 0.10 6 1 -0.70 0.42 0.00 -0.43 0.24 0.00 0.00 0.00 0.27 7 1 0.05 0.15 0.04 0.54 0.07 0.10 -0.35 0.23 0.10 7 8 9 A A A Frequencies -- 1384.9734 1441.6449 1481.9149 Red. masses -- 1.2099 1.2048 1.0596 Frc consts -- 1.3674 1.4753 1.3710 IR Inten -- 10.9148 16.1164 10.5448 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 -0.06 0.06 0.00 -0.02 0.02 0.00 2 1 -0.33 -0.04 0.00 0.93 0.17 0.00 -0.06 0.02 0.00 3 8 0.01 0.02 0.00 -0.03 -0.07 0.00 0.01 0.01 0.00 4 6 0.11 -0.07 0.00 0.05 0.00 0.00 0.06 0.02 0.00 5 1 -0.44 0.23 -0.29 -0.17 0.06 -0.08 -0.13 -0.48 0.33 6 1 -0.31 0.32 0.00 -0.06 0.11 0.00 -0.35 0.39 0.00 7 1 -0.44 0.23 0.29 -0.17 0.06 0.08 -0.13 -0.48 -0.33 10 11 12 A A A Frequencies -- 1489.8658 1834.3841 2887.4229 Red. masses -- 1.0471 9.7851 1.0843 Frc consts -- 1.3694 19.3998 5.3262 IR Inten -- 6.1143 148.6382 135.0805 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 0.60 0.36 0.00 0.01 -0.08 0.00 2 1 0.00 0.00 -0.03 -0.38 0.23 0.00 -0.10 0.99 0.00 3 8 0.00 0.00 -0.01 -0.39 -0.27 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.05 -0.04 -0.03 0.00 0.00 0.00 0.00 5 1 0.43 0.22 -0.05 0.07 -0.05 0.04 0.00 0.00 0.00 6 1 0.00 0.00 -0.73 -0.22 0.14 0.00 -0.02 -0.04 0.00 7 1 -0.43 -0.22 -0.05 0.07 -0.05 -0.04 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 3050.3974 3120.6235 3146.7093 Red. masses -- 1.0354 1.1000 1.1045 Frc consts -- 5.6764 6.3115 6.4438 IR Inten -- 1.4036 4.9585 18.2966 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.01 0.02 0.00 0.00 0.00 0.00 0.01 -0.04 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.04 0.03 0.00 0.00 0.00 0.09 0.04 0.08 0.00 5 1 0.07 -0.35 -0.50 0.09 -0.42 -0.56 0.05 -0.19 -0.29 6 1 0.34 0.37 0.00 0.00 0.00 0.02 -0.59 -0.63 0.00 7 1 0.07 -0.35 0.50 -0.09 0.42 -0.56 0.05 -0.19 0.29 ------------------- - 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 8 and mass 15.99491 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 1 and mass 1.00783 Molecular mass: 44.02621 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 32.38456 177.95852 199.17502 X 0.99957 -0.02937 0.00000 Y 0.02937 0.99957 0.00024 Z -0.00001 -0.00024 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 2.67454 0.48671 0.43486 Rotational constants (GHZ): 55.72845 10.14136 9.06108 1 imaginary frequencies ignored. Zero-point vibrational energy 145148.1 (Joules/Mol) 34.69123 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 729.86 1084.45 1339.41 1584.53 1633.98 (Kelvin) 1992.67 2074.20 2132.14 2143.58 2639.27 4154.35 4388.84 4489.88 4527.41 Zero-point correction= 0.055284 (Hartree/Particle) Thermal correction to Energy= 0.058548 Thermal correction to Enthalpy= 0.059493 Thermal correction to Gibbs Free Energy= 0.030923 Sum of electronic and zero-point Energies= -153.778645 Sum of electronic and thermal Energies= -153.775381 Sum of electronic and thermal Enthalpies= -153.774436 Sum of electronic and thermal Free Energies= -153.803006 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 36.740 9.298 60.130 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.273 Rotational 0.889 2.981 21.667 Vibrational 34.962 3.336 1.190 Vibration 1 0.862 1.234 0.640 Q Log10(Q) Ln(Q) Total Bot 0.597576D-14 -14.223607 -32.751064 Total V=0 0.160402D+12 11.205210 25.800950 Vib (Bot) 0.429120D-25 -25.367421 -58.410646 Vib (Bot) 1 0.321891D+00 -0.492291 -1.133542 Vib (V=0) 0.115185D+01 0.061396 0.141369 Vib (V=0) 1 0.109465D+01 0.039277 0.090439 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.114821D+08 7.060022 16.256302 Rotational 0.121281D+05 4.083792 9.403279 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018443 -0.000473872 0.000275407 2 1 -0.000049402 0.000418026 -0.000090879 3 8 -0.000093494 -0.000128591 -0.000095201 4 6 -0.000158996 0.000320985 -0.000084877 5 1 0.000066064 -0.000072140 0.000054626 6 1 0.000118366 0.000006984 -0.000005755 7 1 0.000099020 -0.000071393 -0.000053322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000473872 RMS 0.000182631 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000392664 RMS 0.000131452 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 --- -0.00139 0.04744 0.05460 0.05582 0.11794 Eigenvalues --- 0.12398 0.13230 0.15529 0.22247 0.28524 Eigenvalues --- 0.29791 0.33892 0.34318 0.34790 0.88789 Eigenvalue 1 is -1.39D-03 should be greater than 0.000000 Eigenvector: D1 D3 D4 D6 D2 1 -0.43296 -0.43293 -0.41074 -0.41071 -0.38897 D5 A7 A9 A6 A4 1 -0.36676 0.02613 -0.02613 -0.01578 0.01565 Angle between quadratic step and forces= 42.35 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00072085 RMS(Int)= 0.00000088 Iteration 2 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10539 -0.00039 0.00000 -0.00137 -0.00137 2.10402 R2 2.28796 -0.00016 0.00000 0.00001 0.00001 2.28797 R3 2.86235 -0.00013 0.00000 -0.00034 -0.00034 2.86201 R4 2.06982 -0.00010 0.00000 -0.00039 -0.00039 2.06943 R5 2.06450 -0.00005 0.00000 -0.00008 -0.00008 2.06442 R6 2.06983 -0.00011 0.00000 -0.00037 -0.00037 2.06946 A1 2.10386 -0.00010 0.00000 -0.00084 -0.00084 2.10302 A2 2.02364 0.00022 0.00000 0.00153 0.00153 2.02517 A3 2.15568 -0.00013 0.00000 -0.00068 -0.00068 2.15500 A4 1.90960 0.00000 0.00000 -0.00021 -0.00021 1.90939 A5 1.95669 -0.00015 0.00000 -0.00101 -0.00101 1.95568 A6 1.90959 -0.00005 0.00000 -0.00029 -0.00029 1.90930 A7 1.90872 0.00006 0.00000 0.00032 0.00032 1.90904 A8 1.86846 0.00007 0.00000 0.00106 0.00106 1.86951 A9 1.90868 0.00008 0.00000 0.00023 0.00023 1.90891 D1 -2.12231 0.00009 0.00000 0.00103 0.00103 -2.12128 D2 -0.00164 0.00006 0.00000 0.00062 0.00062 -0.00102 D3 2.11896 0.00002 0.00000 0.00004 0.00005 2.11901 D4 1.02160 -0.00003 0.00000 -0.00123 -0.00123 1.02037 D5 -3.14092 -0.00006 0.00000 -0.00164 -0.00164 3.14063 D6 -1.02032 -0.00009 0.00000 -0.00221 -0.00221 -1.02253 Item Value Threshold Converged? Maximum Force 0.000393 0.000450 YES RMS Force 0.000131 0.000300 YES Maximum Displacement 0.001239 0.001800 YES RMS Displacement 0.000721 0.001200 YES Predicted change in Energy=-9.663621D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1141 -DE/DX = -0.0004 ! ! R2 R(1,3) 1.2107 -DE/DX = -0.0002 ! ! R3 R(1,4) 1.5147 -DE/DX = -0.0001 ! ! R4 R(4,5) 1.0953 -DE/DX = -0.0001 ! ! R5 R(4,6) 1.0925 -DE/DX = 0.0 ! ! R6 R(4,7) 1.0953 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 120.5422 -DE/DX = -0.0001 ! ! A2 A(2,1,4) 115.9461 -DE/DX = 0.0002 ! ! A3 A(3,1,4) 123.5115 -DE/DX = -0.0001 ! ! A4 A(1,4,5) 109.4121 -DE/DX = 0.0 ! ! A5 A(1,4,6) 112.1102 -DE/DX = -0.0002 ! ! A6 A(1,4,7) 109.4116 -DE/DX = -0.0001 ! ! A7 A(5,4,6) 109.3617 -DE/DX = 0.0001 ! ! A8 A(5,4,7) 107.0546 -DE/DX = 0.0001 ! ! A9 A(6,4,7) 109.359 -DE/DX = 0.0001 ! ! D1 D(2,1,4,5) -121.5996 -DE/DX = 0.0001 ! ! D2 D(2,1,4,6) -0.0942 -DE/DX = 0.0001 ! ! D3 D(2,1,4,7) 121.4075 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 58.5332 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 180.0385 -DE/DX = -0.0001 ! ! D6 D(3,1,4,7) -58.4597 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-104|Freq|RB3LYP|6-31G(d,p)|C2H4O1|KBG15|19- Feb-2016|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d,p) Freq||Title Card Required||0,1|C,-0.9638662313,0.2752802751,-0 .0007037369|H,-0.4413387483,-0.7087082731,0.0023884587|O,-0.3314715901 ,1.3077337942,-0.0019353731|C,-2.4776125056,0.2218011402,-0.0001105745 |H,-2.8607749126,0.7470043013,-0.8816073386|H,-2.8528186761,-0.8042310 746,0.0017033989|H,-2.8601788959,0.7498519469,0.8799484755||Version=EM 64W-G09RevD.01|State=1-A|HF=-153.833929|RMSD=1.687e-009|RMSF=1.826e-00 4|ZeroPoint=0.055284|Thermal=0.0585485|Dipole=-0.7056172,-0.7035824,0. 0011787|DipoleDeriv=1.1740379,0.1101374,-0.0003318,0.0181706,0.9489196 ,-0.0019323,-0.000089,-0.0018506,0.1818937,-0.1147138,0.1138809,-0.000 2241,0.1459188,-0.2241098,0.0006546,-0.0004869,0.0010401,0.0674819,-0. 7213325,-0.2241232,0.0006188,-0.2742215,-0.7829989,0.0011812,0.0003468 ,0.0006267,-0.3364909,-0.4248558,0.0171584,0.0000075,0.2015578,0.08010 05,-0.0000869,0.0002125,-0.0000043,0.0323982,0.0326016,0.0021346,-0.02 47908,-0.0074524,0.0429331,0.0711214,-0.0442698,0.0609161,-0.0076757,0 .0217324,-0.0212876,0.0000407,-0.0764993,-0.1073747,0.0003022,0.000162 5,0.0003014,0.0695902,0.0325302,0.0020994,0.0246796,-0.0074739,0.04253 03,-0.0712403,0.044124,-0.0610294,-0.0071974|Polar=27.0932989,2.062479 6,26.927662,0.0004895,-0.0188347,17.4623152|PG=C01 [X(C2H4O1)]|NImag=1 ||0.63483719,0.18267024,0.90167516,-0.00005005,-0.00125288,0.20655543, -0.12804335,0.09310406,-0.00025947,0.12218524,0.09953406,-0.19462496,0 .00042940,-0.09529632,0.24389961,-0.00033403,0.00048699,-0.06230884,0. 00030758,-0.00063022,0.02010471,-0.28701738,-0.29769813,0.00036695,0.0 2296052,-0.00460746,0.00001037,0.29913167,-0.30051409,-0.61177343,0.00 076238,-0.02191453,-0.05293758,0.00011347,0.35418835,0.66222173,0.0003 4242,0.00071828,-0.06309839,0.00003865,0.00015366,0.02168478,-0.000449 83,-0.00088661,0.02169162,-0.19145633,0.02403029,-0.00006380,-0.010386 06,-0.00151366,0.00002784,-0.02999784,-0.03029357,0.00006457,0.4649259 1,0.00832741,-0.09313958,0.00005896,0.02305257,0.00152516,0.00003776,- 0.04680526,0.00194645,0.00000359,0.01229827,0.59459275,0.00005609,0.00 004152,-0.07874637,-0.00008948,0.00005830,0.02280146,0.00006841,0.0000 0488,0.01425064,0.00004594,-0.00013111,0.52486624,-0.01279762,0.017508 60,-0.02914046,-0.00389288,0.00017572,0.00340242,0.00282568,-0.0010803 1,0.00393709,-0.07632914,0.04251887,-0.08091477,0.08168398,0.00265898, -0.00165662,-0.00302254,0.00083709,0.00064083,-0.00041629,-0.00181314, -0.00026236,0.00097578,0.04109642,-0.10679456,0.10691680,-0.04813433,0 .11207020,0.00132790,-0.00103033,0.00085944,0.00029936,-0.00037367,-0. 00107583,-0.00008909,-0.00058117,0.00127404,-0.07596688,0.10578938,-0. 21754621,0.08238160,-0.11557196,0.23580009,-0.00272169,-0.03719182,0.0 0006999,0.00105068,0.00154659,-0.00000603,-0.01073041,0.00069386,-0.00 000504,-0.08055522,-0.08210862,0.00014601,0.00399402,0.01169241,0.0016 5090,0.08498016,0.00467802,0.00116262,-0.00000786,-0.00061733,0.000854 25,-0.00000367,-0.00144846,0.00106832,0.00000359,-0.08689001,-0.290644 80,0.00042361,-0.00469635,-0.01198292,-0.00161149,0.09370473,0.3116030 6,-0.00000826,0.00000555,-0.00409000,0.00000031,-0.00000272,-0.0001265 2,0.00000489,0.00000246,0.00291606,0.00015603,0.00042339,-0.04865897,0 .01073331,0.02458573,0.00153869,-0.00016785,-0.00046241,0.04679949,-0. 01280081,0.01757677,0.02907685,-0.00387414,0.00016107,-0.00340815,0.00 282777,-0.00107972,-0.00392786,-0.07620132,0.04271675,0.08068781,0.004 51597,-0.00633742,-0.00960380,0.00398246,-0.00473060,-0.01071843,0.081 55007,0.00264538,-0.00164319,0.00303253,0.00083446,0.00064270,0.000411 96,-0.00181591,-0.00026312,-0.00096828,0.04127227,-0.10748543,-0.10731 400,-0.00629220,0.00798542,0.01337924,0.01166285,-0.01206052,-0.024552 00,-0.04830685,0.11282415,-0.00133408,0.00103087,0.00082873,-0.0002969 4,0.00036526,-0.00107976,0.00008831,0.00058459,0.00128125,0.07573630,- 0.10618198,-0.21696679,0.00960082,-0.01346752,-0.02085024,-0.00168798, 0.00165823,0.00162125,-0.08210642,0.11601055,0.23516556||-0.00001844,0 .00047387,-0.00027541,0.00004940,-0.00041803,0.00009088,0.00009349,0.0 0012859,0.00009520,0.00015900,-0.00032099,0.00008488,-0.00006606,0.000 07214,-0.00005463,-0.00011837,-0.00000698,0.00000575,-0.00009902,0.000 07139,0.00005332|||@ IT IS A PROFOUNDLY ERRONEOUS TRUISM ... THAT WE SHOULD CULTIVATE THE HABIT OF THINKING OF WHAT WE ARE DOING. THE PRECISE OPPOSITE IS THE CASE. CIVILIZATION ADVANCES BY EXTENDING THE NUMBER OF IMPORTANT OPERATIONS WHICH WE CAN PERFORM WITHOUT THINKING ABOUT THEM. -- ALFRED NORTH WHITEHEAD Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 19 14:34:20 2016.