Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5088. 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 20-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\3rd year lab\Comp\Exercise 2\Reactants\Second go\DOHLOpt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine po p=full gfprint ---------------------------------------------------------------------- 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=1,11=2,16=1,24=100,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 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=1,11=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=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.17647 0.04644 0. C -3.2958 -0.61731 -0.06117 C -3.29476 0.71278 -0.06182 H -0.36645 0.04574 -0.73462 H -4.08957 -1.34611 -0.02034 H -4.08786 1.44238 -0.0216 H -0.77486 0.04594 1.02833 O -1.99925 1.19786 -0.18919 O -2.00086 -1.10417 -0.18967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0935 estimate D2E/DX2 ! ! R2 R(1,7) 1.104 estimate D2E/DX2 ! ! R3 R(1,8) 1.4278 estimate D2E/DX2 ! ! R4 R(1,9) 1.4281 estimate D2E/DX2 ! ! R5 R(2,3) 1.3301 estimate D2E/DX2 ! ! R6 R(2,5) 1.0784 estimate D2E/DX2 ! ! R7 R(2,9) 1.3894 estimate D2E/DX2 ! ! R8 R(3,6) 1.0784 estimate D2E/DX2 ! ! R9 R(3,8) 1.3892 estimate D2E/DX2 ! ! A1 A(4,1,7) 110.8725 estimate D2E/DX2 ! ! A2 A(4,1,8) 109.7771 estimate D2E/DX2 ! ! A3 A(4,1,9) 109.7468 estimate D2E/DX2 ! ! A4 A(7,1,8) 109.4771 estimate D2E/DX2 ! ! A5 A(7,1,9) 109.4719 estimate D2E/DX2 ! ! A6 A(8,1,9) 107.4271 estimate D2E/DX2 ! ! A7 A(3,2,5) 132.5648 estimate D2E/DX2 ! ! A8 A(3,2,9) 110.4654 estimate D2E/DX2 ! ! A9 A(5,2,9) 116.9185 estimate D2E/DX2 ! ! A10 A(2,3,6) 132.5293 estimate D2E/DX2 ! ! A11 A(2,3,8) 110.4841 estimate D2E/DX2 ! ! A12 A(6,3,8) 116.9381 estimate D2E/DX2 ! ! A13 A(1,8,3) 104.1027 estimate D2E/DX2 ! ! A14 A(1,9,2) 104.0879 estimate D2E/DX2 ! ! D1 D(4,1,8,3) 137.2066 estimate D2E/DX2 ! ! D2 D(7,1,8,3) -100.8708 estimate D2E/DX2 ! ! D3 D(9,1,8,3) 17.9195 estimate D2E/DX2 ! ! D4 D(4,1,9,2) -137.2634 estimate D2E/DX2 ! ! D5 D(7,1,9,2) 100.8367 estimate D2E/DX2 ! ! D6 D(8,1,9,2) -17.957 estimate D2E/DX2 ! ! D7 D(5,2,3,6) 0.0052 estimate D2E/DX2 ! ! D8 D(5,2,3,8) -177.3146 estimate D2E/DX2 ! ! D9 D(9,2,3,6) 177.2508 estimate D2E/DX2 ! ! D10 D(9,2,3,8) -0.0691 estimate D2E/DX2 ! ! D11 D(3,2,9,1) 11.2712 estimate D2E/DX2 ! ! D12 D(5,2,9,1) -171.0037 estimate D2E/DX2 ! ! D13 D(2,3,8,1) -11.1677 estimate D2E/DX2 ! ! D14 D(6,3,8,1) 171.0475 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 47 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.176471 0.046440 0.000000 2 6 0 -3.295799 -0.617313 -0.061171 3 6 0 -3.294764 0.712784 -0.061819 4 1 0 -0.366446 0.045741 -0.734624 5 1 0 -4.089570 -1.346114 -0.020341 6 1 0 -4.087865 1.442381 -0.021603 7 1 0 -0.774864 0.045943 1.028328 8 8 0 -1.999247 1.197862 -0.189193 9 8 0 -2.000861 -1.104173 -0.189666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.221680 0.000000 3 C 2.221486 1.330098 0.000000 4 H 1.093533 3.078033 3.077769 0.000000 5 H 3.228896 1.078374 2.207374 4.038454 0.000000 6 H 3.228828 2.207096 1.078396 4.038312 2.788496 7 H 1.103969 2.825249 2.825419 1.809642 3.744971 8 O 1.427770 2.234345 1.389204 2.071453 3.296934 9 O 1.428111 1.389391 2.234248 2.071375 2.109481 6 7 8 9 6 H 0.000000 7 H 3.745447 0.000000 8 O 2.109550 2.075666 0.000000 9 O 3.296781 2.075896 2.302036 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.137261 -0.000638 0.092554 2 6 0 -0.982068 -0.664389 0.031383 3 6 0 -0.981032 0.665708 0.030735 4 1 0 1.947286 -0.001338 -0.642070 5 1 0 -1.775839 -1.393190 0.072213 6 1 0 -1.774132 1.395305 0.070951 7 1 0 1.538868 -0.001135 1.120882 8 8 0 0.314486 1.150785 -0.096639 9 8 0 0.312870 -1.151250 -0.097112 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9507689 8.5618695 4.5421294 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 2.149111681533 -0.001205491483 0.174901712503 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 2.149111681533 -0.001205491483 0.174901712503 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 2.149111681533 -0.001205491483 0.174901712503 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.149111681533 -0.001205491483 0.174901712503 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.855838750314 -1.255513924401 0.059305275228 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -1.855838750314 -1.255513924401 0.059305275228 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -1.855838750314 -1.255513924401 0.059305275228 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.855838750314 -1.255513924401 0.059305275228 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.853881027967 1.258005134327 0.058080732694 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -1.853881027967 1.258005134327 0.058080732694 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -1.853881027967 1.258005134327 0.058080732694 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.853881027967 1.258005134327 0.058080732694 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 3.679837091348 -0.002527540225 -1.213336458142 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 3.679837091348 -0.002527540225 -1.213336458142 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 -3.355849569389 -2.632747112276 0.136462793234 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 -3.355849569389 -2.632747112276 0.136462793234 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 -3.352623695725 2.636744758264 0.134077958854 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 -3.352623695725 2.636744758264 0.134077958854 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 2.908038923889 -0.002145245707 2.118160007281 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 2.908038923889 -0.002145245707 2.118160007281 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 21 S 6 bf 54 - 54 0.594291979328 2.174667899863 -0.182621243756 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O8 Shell 22 SP 3 bf 55 - 58 0.594291979328 2.174667899863 -0.182621243756 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O8 Shell 23 SP 1 bf 59 - 62 0.594291979328 2.174667899863 -0.182621243756 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 24 D 1 bf 63 - 68 0.594291979328 2.174667899863 -0.182621243756 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 0.591238749468 -2.175547796202 -0.183515084217 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O9 Shell 26 SP 3 bf 70 - 73 0.591238749468 -2.175547796202 -0.183515084217 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O9 Shell 27 SP 1 bf 74 - 77 0.591238749468 -2.175547796202 -0.183515084217 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 0.591238749468 -2.175547796202 -0.183515084217 0.8000000000D+00 0.1000000000D+01 There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.6614336922 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 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= 83 RedAO= T EigKep= 2.22D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 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=7023057. 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) = -267.110478691 A.U. after 13 cycles NFock= 13 Conv=0.40D-08 -V/T= 2.0088 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17681 -19.17673 -10.29285 -10.23515 -10.23425 Alpha occ. eigenvalues -- -1.10934 -1.01370 -0.76951 -0.65005 -0.61319 Alpha occ. eigenvalues -- -0.53938 -0.50509 -0.45210 -0.44151 -0.38872 Alpha occ. eigenvalues -- -0.36698 -0.35248 -0.33789 -0.19582 Alpha virt. eigenvalues -- 0.03805 0.11557 0.11924 0.13058 0.14121 Alpha virt. eigenvalues -- 0.16653 0.16674 0.19468 0.32425 0.39150 Alpha virt. eigenvalues -- 0.48290 0.51813 0.53309 0.54525 0.58058 Alpha virt. eigenvalues -- 0.60437 0.62293 0.66871 0.72946 0.80965 Alpha virt. eigenvalues -- 0.82785 0.83204 0.86844 0.89892 0.96025 Alpha virt. eigenvalues -- 1.00701 1.03429 1.05767 1.05964 1.15313 Alpha virt. eigenvalues -- 1.21339 1.28791 1.39410 1.44181 1.45330 Alpha virt. eigenvalues -- 1.51785 1.57136 1.68571 1.71613 1.86199 Alpha virt. eigenvalues -- 1.91130 1.93689 1.97958 1.99291 2.06327 Alpha virt. eigenvalues -- 2.14307 2.18757 2.24232 2.26682 2.37779 Alpha virt. eigenvalues -- 2.42076 2.52332 2.55121 2.68913 2.71655 Alpha virt. eigenvalues -- 2.72860 2.86847 2.90473 3.10267 3.91186 Alpha virt. eigenvalues -- 4.02910 4.14600 4.29389 4.33741 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17681 -19.17673 -10.29285 -10.23515 -10.23425 1 1 C 1S 0.00002 0.00002 0.99304 0.00001 0.00000 2 2S 0.00025 0.00026 0.04864 -0.00046 -0.00001 3 2PX -0.00018 -0.00019 -0.00103 -0.00016 0.00000 4 2PY 0.00030 -0.00029 0.00000 0.00000 0.00001 5 2PZ -0.00006 -0.00007 -0.00015 -0.00008 0.00000 6 3S -0.00193 -0.00203 -0.01355 0.00268 0.00005 7 3PX 0.00053 0.00055 0.00057 -0.00191 -0.00003 8 3PY -0.00086 0.00082 0.00000 0.00000 0.00029 9 3PZ 0.00024 0.00025 -0.00043 0.00030 0.00001 10 4XX 0.00012 0.00012 -0.00871 0.00026 0.00000 11 4YY 0.00026 0.00027 -0.00873 0.00005 0.00000 12 4ZZ 0.00003 0.00003 -0.00882 -0.00011 0.00000 13 4XY -0.00014 0.00013 0.00000 0.00000 0.00007 14 4XZ 0.00003 0.00003 0.00000 0.00008 0.00000 15 4YZ -0.00004 0.00004 0.00000 0.00000 -0.00003 16 2 C 1S -0.00001 0.00000 -0.00009 0.68892 0.71480 17 2S 0.00003 0.00028 -0.00034 0.03362 0.03559 18 2PX -0.00007 0.00035 0.00006 0.00076 0.00079 19 2PY -0.00004 -0.00015 -0.00015 -0.00043 0.00009 20 2PZ 0.00000 -0.00004 0.00000 -0.00003 -0.00006 21 3S 0.00047 -0.00206 0.00055 -0.00448 -0.01155 22 3PX 0.00088 -0.00142 0.00114 -0.00019 0.00014 23 3PY 0.00024 0.00047 0.00080 0.00017 -0.00280 24 3PZ -0.00004 0.00017 0.00001 -0.00005 0.00001 25 4XX -0.00005 0.00012 0.00018 -0.00640 -0.00629 26 4YY -0.00012 0.00008 -0.00001 -0.00647 -0.00640 27 4ZZ -0.00004 0.00001 -0.00012 -0.00684 -0.00692 28 4XY -0.00004 -0.00010 0.00002 -0.00002 0.00004 29 4XZ 0.00001 -0.00001 0.00001 -0.00005 -0.00006 30 4YZ 0.00000 0.00002 0.00001 -0.00001 0.00001 31 3 C 1S 0.00000 -0.00001 -0.00010 0.71447 -0.68926 32 2S 0.00028 0.00005 -0.00034 0.03489 -0.03434 33 2PX 0.00035 -0.00006 0.00006 0.00079 -0.00076 34 2PY 0.00015 0.00005 0.00015 0.00042 0.00011 35 2PZ -0.00004 0.00000 0.00000 -0.00003 0.00006 36 3S -0.00208 0.00036 0.00055 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-0.00789 0.00000 66 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 67 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 9 O 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 70 2S 0.00000 -0.00001 0.00000 0.00034 0.00000 71 2PX 0.00000 0.00000 0.00000 0.00000 -0.00002 72 2PY 0.00000 -0.00009 0.00000 -0.00118 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 3S 0.00000 -0.00118 0.00000 0.00594 -0.00001 75 3PX -0.00002 0.00000 0.00000 0.00001 0.00016 76 3PY 0.00000 -0.00630 0.00000 -0.00578 0.00000 77 3PZ 0.00000 0.00000 0.00041 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 79 4YY 0.00000 0.00001 0.00000 -0.00030 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00002 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 -0.00001 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 3PY 0.27067 62 3PZ 0.00000 0.42643 63 4XX 0.00000 0.00000 0.00097 64 4YY 0.00000 0.00000 -0.00013 0.00295 65 4ZZ 0.00000 0.00000 0.00003 -0.00010 0.00069 66 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 67 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 9 O 1S 0.00003 0.00000 0.00000 0.00000 0.00000 70 2S -0.00064 0.00000 0.00000 0.00000 0.00000 71 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 2PY -0.00630 0.00000 0.00000 0.00001 0.00000 73 2PZ 0.00000 0.00041 0.00000 0.00000 0.00000 74 3S -0.00576 0.00000 -0.00001 -0.00030 0.00002 75 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 76 3PY -0.02566 0.00000 -0.00014 0.00003 0.00004 77 3PZ 0.00000 0.00396 0.00000 0.00000 0.00000 78 4XX -0.00014 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00003 0.00000 0.00000 0.00003 0.00000 80 4ZZ 0.00004 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00002 0.00000 0.00000 0.00000 66 67 68 69 70 66 4XY 0.00164 67 4XZ 0.00000 0.00061 68 4YZ 0.00000 0.00000 0.00148 69 9 O 1S 0.00000 0.00000 0.00000 2.07553 70 2S 0.00000 0.00000 0.00000 -0.04170 0.50669 71 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 3S 0.00000 0.00000 0.00000 -0.04052 0.44880 75 3PX -0.00001 0.00000 0.00000 0.00000 0.00000 76 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.00002 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 -0.00060 0.00164 79 4YY 0.00000 0.00000 0.00000 -0.00043 -0.00421 80 4ZZ 0.00000 0.00000 0.00000 -0.00038 -0.00580 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 2PX 0.53905 72 2PY 0.00000 0.66464 73 2PZ 0.00000 0.00000 0.82427 74 3S 0.00000 0.00000 0.00000 0.73061 75 3PX 0.13996 0.00000 0.00000 0.00000 0.14719 76 3PY 0.00000 0.21209 0.00000 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.29546 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 0.00146 0.00000 79 4YY 0.00000 0.00000 0.00000 -0.01156 0.00000 80 4ZZ 0.00000 0.00000 0.00000 -0.00790 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 3PY 0.27085 77 3PZ 0.00000 0.42642 78 4XX 0.00000 0.00000 0.00097 79 4YY 0.00000 0.00000 -0.00013 0.00295 80 4ZZ 0.00000 0.00000 0.00003 -0.00010 0.00069 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 81 4XY 0.00164 82 4XZ 0.00000 0.00061 83 4YZ 0.00000 0.00000 0.00148 Gross orbital populations: 1 1 1 C 1S 1.99194 2 2S 0.71047 3 2PX 0.67237 4 2PY 0.53052 5 2PZ 0.78020 6 3S 0.45819 7 3PX 0.18265 8 3PY 0.09867 9 3PZ 0.29825 10 4XX 0.00603 11 4YY 0.00369 12 4ZZ 0.00864 13 4XY 0.02471 14 4XZ 0.02018 15 4YZ 0.01136 16 2 C 1S 1.99165 17 2S 0.70768 18 2PX 0.62557 19 2PY 0.77068 20 2PZ 0.64312 21 3S 0.44910 22 3PX 0.11659 23 3PY 0.16221 24 3PZ 0.43859 25 4XX 0.01377 26 4YY 0.00872 27 4ZZ -0.02628 28 4XY 0.02046 29 4XZ 0.00896 30 4YZ 0.00899 31 3 C 1S 1.99165 32 2S 0.70768 33 2PX 0.62546 34 2PY 0.77089 35 2PZ 0.64309 36 3S 0.44897 37 3PX 0.11640 38 3PY 0.16238 39 3PZ 0.43854 40 4XX 0.01378 41 4YY 0.00874 42 4ZZ -0.02628 43 4XY 0.02045 44 4XZ 0.00898 45 4YZ 0.00898 46 4 H 1S 0.53976 47 2S 0.30167 48 5 H 1S 0.52714 49 2S 0.30800 50 6 H 1S 0.52714 51 2S 0.30800 52 7 H 1S 0.53981 53 2S 0.32550 54 8 O 1S 1.99238 55 2S 0.90230 56 2PX 0.81773 57 2PY 0.96227 58 2PZ 1.13080 59 3S 1.00033 60 3PX 0.40384 61 3PY 0.55992 62 3PZ 0.68741 63 4XX 0.01031 64 4YY -0.00007 65 4ZZ -0.01418 66 4XY 0.01075 67 4XZ 0.00485 68 4YZ 0.00406 69 9 O 1S 1.99238 70 2S 0.90234 71 2PX 0.81752 72 2PY 0.96232 73 2PZ 1.13073 74 3S 1.00048 75 3PX 0.40378 76 3PY 0.56016 77 3PZ 0.68745 78 4XX 0.01031 79 4YY -0.00009 80 4ZZ -0.01419 81 4XY 0.01077 82 4XZ 0.00485 83 4YZ 0.00406 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.654829 -0.060667 -0.060717 0.370578 0.006376 0.006379 2 C -0.060667 4.824435 0.629560 0.004589 0.372567 -0.041808 3 C -0.060717 0.629560 4.824297 0.004565 -0.041799 0.372539 4 H 0.370578 0.004589 0.004565 0.594095 -0.000197 -0.000198 5 H 0.006376 0.372567 -0.041799 -0.000197 0.529457 0.000923 6 H 0.006379 -0.041808 0.372539 -0.000198 0.000923 0.529495 7 H 0.352194 0.007430 0.007465 -0.067228 -0.000054 -0.000052 8 O 0.264464 -0.046044 0.249886 -0.032381 0.002674 -0.034817 9 O 0.264442 0.249777 -0.046071 -0.032402 -0.034810 0.002677 7 8 9 1 C 0.352194 0.264464 0.264442 2 C 0.007430 -0.046044 0.249777 3 C 0.007465 0.249886 -0.046071 4 H -0.067228 -0.032381 -0.032402 5 H -0.000054 0.002674 -0.034810 6 H -0.000052 -0.034817 0.002677 7 H 0.673478 -0.053995 -0.053930 8 O -0.053995 8.165545 -0.042638 9 O -0.053930 -0.042638 8.165816 Mulliken charges: 1 1 C 0.202124 2 C 0.060162 3 C 0.060275 4 H 0.158579 5 H 0.164863 6 H 0.164861 7 H 0.134692 8 O -0.472694 9 O -0.472860 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.495394 2 C 0.225025 3 C 0.225135 8 O -0.472694 9 O -0.472860 Electronic spatial extent (au): = 296.4625 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5948 Y= 0.0014 Z= 0.3829 Tot= 0.7074 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0507 YY= -30.8562 ZZ= -29.5544 XY= -0.0044 XZ= -0.1011 YZ= -0.0027 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7697 YY= -3.0357 ZZ= -1.7340 XY= -0.0044 XZ= -0.1011 YZ= -0.0027 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.0836 YYY= 0.0128 ZZZ= -0.8244 XYY= -6.3060 XXY= -0.0099 XXZ= -0.3891 XZZ= 3.2761 YZZ= -0.0015 YYZ= 0.3612 XYZ= 0.0035 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -163.7601 YYYY= -155.0468 ZZZZ= -35.1380 XXXY= 0.0107 XXXZ= -3.0107 YYYX= -0.0092 YYYZ= -0.0033 ZZZX= 0.1058 ZZZY= 0.0010 XXYY= -46.7741 XXZZ= -36.6580 YYZZ= -32.2902 XXYZ= -0.0022 YYXZ= -0.0901 ZZXY= 0.0017 N-N= 1.776614336922D+02 E-N=-9.803285129032D+02 KE= 2.647885732884D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176807 29.026995 2 O -19.176733 29.027022 3 O -10.292847 15.888547 4 O -10.235148 15.873852 5 O -10.234246 15.887490 6 O -1.109345 2.289871 7 O -1.013697 2.786295 8 O -0.769514 1.767365 9 O -0.650053 1.926201 10 O -0.613185 1.765513 11 O -0.539377 1.342069 12 O -0.505088 1.277073 13 O -0.452100 1.630519 14 O -0.441505 1.750460 15 O -0.388717 2.034553 16 O -0.366984 2.413019 17 O -0.352483 1.369907 18 O -0.337891 2.361323 19 O -0.195820 1.976213 20 V 0.038054 1.654585 21 V 0.115567 1.811546 22 V 0.119243 1.060485 23 V 0.130576 1.303778 24 V 0.141213 1.854444 25 V 0.166532 1.455133 26 V 0.166736 1.208978 27 V 0.194683 2.514362 28 V 0.324253 1.768020 29 V 0.391504 2.411452 30 V 0.482904 1.803978 31 V 0.518131 2.095744 32 V 0.533086 2.405755 33 V 0.545251 2.661476 34 V 0.580579 1.855746 35 V 0.604366 2.569288 36 V 0.622928 2.167424 37 V 0.668713 2.012851 38 V 0.729460 2.128496 39 V 0.809650 2.681593 40 V 0.827848 2.796865 41 V 0.832036 2.631966 42 V 0.868440 2.432861 43 V 0.898916 2.691513 44 V 0.960249 3.304156 45 V 1.007009 2.499634 46 V 1.034291 2.498345 47 V 1.057666 3.081298 48 V 1.059640 2.784694 49 V 1.153127 2.736236 50 V 1.213395 2.664613 51 V 1.287906 3.090571 52 V 1.394100 2.491833 53 V 1.441806 2.704820 54 V 1.453305 2.736149 55 V 1.517848 2.852547 56 V 1.571355 2.711991 57 V 1.685712 2.816674 58 V 1.716126 2.746343 59 V 1.861992 3.322216 60 V 1.911301 3.621865 61 V 1.936894 3.618808 62 V 1.979579 3.838229 63 V 1.992909 3.551458 64 V 2.063270 3.606859 65 V 2.143073 3.558059 66 V 2.187573 3.887958 67 V 2.242318 3.531883 68 V 2.266816 3.589944 69 V 2.377786 3.636633 70 V 2.420755 3.728504 71 V 2.523318 3.776618 72 V 2.551215 4.351180 73 V 2.689133 4.423047 74 V 2.716547 4.286139 75 V 2.728596 4.876887 76 V 2.868474 4.608149 77 V 2.904731 4.700305 78 V 3.102673 4.777738 79 V 3.911856 10.626889 80 V 4.029101 11.035133 81 V 4.146002 10.300257 82 V 4.293889 10.138588 83 V 4.337412 10.004502 Total kinetic energy from orbitals= 2.647885732884D+02 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 0.000179985 -0.000173420 -0.000069562 2 6 0.000057594 0.000049780 -0.000036318 3 6 -0.000141622 -0.000089224 0.000131669 4 1 -0.000022890 0.000021769 0.000028073 5 1 -0.000010934 -0.000005629 -0.000032718 6 1 0.000033923 0.000038432 -0.000004825 7 1 -0.000082175 0.000005971 -0.000002865 8 8 -0.000027574 0.000146534 -0.000088200 9 8 0.000013692 0.000005789 0.000074745 ------------------------------------------------------------------- Cartesian Forces: Max 0.000179985 RMS 0.000078893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000138014 RMS 0.000038898 Search for a local minimum. Step number 1 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01534 0.02290 0.02556 0.02807 0.07625 Eigenvalues --- 0.10017 0.11717 0.12026 0.15983 0.15989 Eigenvalues --- 0.22282 0.23258 0.33247 0.34408 0.36189 Eigenvalues --- 0.36192 0.38383 0.39733 0.44752 0.46946 Eigenvalues --- 0.56694 RFO step: Lambda=-6.43467217D-07 EMin= 1.53421020D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00062528 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06648 -0.00004 0.00000 -0.00010 -0.00010 2.06637 R2 2.08620 -0.00003 0.00000 -0.00010 -0.00010 2.08610 R3 2.69809 0.00014 0.00000 0.00033 0.00033 2.69843 R4 2.69874 -0.00003 0.00000 -0.00008 -0.00008 2.69866 R5 2.51352 -0.00002 0.00000 -0.00003 -0.00003 2.51349 R6 2.03783 0.00001 0.00000 0.00003 0.00003 2.03786 R7 2.62557 0.00002 0.00000 0.00004 0.00004 2.62561 R8 2.03787 0.00000 0.00000 0.00000 0.00000 2.03788 R9 2.62522 0.00007 0.00000 0.00013 0.00013 2.62535 A1 1.93509 0.00003 0.00000 0.00036 0.00036 1.93545 A2 1.91597 0.00001 0.00000 0.00015 0.00015 1.91612 A3 1.91544 0.00003 0.00000 0.00041 0.00041 1.91585 A4 1.91074 -0.00004 0.00000 -0.00050 -0.00050 1.91024 A5 1.91065 -0.00002 0.00000 -0.00035 -0.00035 1.91030 A6 1.87496 -0.00001 0.00000 -0.00009 -0.00009 1.87487 A7 2.31369 -0.00002 0.00000 -0.00009 -0.00009 2.31360 A8 1.92799 0.00005 0.00000 0.00018 0.00018 1.92817 A9 2.04061 -0.00002 0.00000 -0.00007 -0.00007 2.04054 A10 2.31307 0.00006 0.00000 0.00037 0.00037 2.31345 A11 1.92831 -0.00002 0.00000 -0.00016 -0.00016 1.92815 A12 2.04096 -0.00004 0.00000 -0.00028 -0.00028 2.04068 A13 1.81693 -0.00002 0.00000 -0.00014 -0.00014 1.81679 A14 1.81668 0.00001 0.00000 0.00002 0.00002 1.81670 D1 2.39471 0.00004 0.00000 0.00157 0.00157 2.39628 D2 -1.76053 0.00006 0.00000 0.00179 0.00179 -1.75874 D3 0.31275 0.00000 0.00000 0.00105 0.00105 0.31380 D4 -2.39570 0.00001 0.00000 -0.00026 -0.00026 -2.39596 D5 1.75993 -0.00004 0.00000 -0.00074 -0.00074 1.75919 D6 -0.31341 0.00003 0.00000 0.00009 0.00009 -0.31332 D7 0.00009 -0.00001 0.00000 -0.00036 -0.00036 -0.00027 D8 -3.09472 0.00003 0.00000 0.00157 0.00157 -3.09316 D9 3.09361 0.00001 0.00000 0.00012 0.00012 3.09372 D10 -0.00121 0.00005 0.00000 0.00204 0.00204 0.00084 D11 0.19672 -0.00004 0.00000 -0.00126 -0.00126 0.19546 D12 -2.98458 -0.00003 0.00000 -0.00087 -0.00087 -2.98544 D13 -0.19491 -0.00003 0.00000 -0.00187 -0.00187 -0.19678 D14 2.98534 0.00001 0.00000 -0.00029 -0.00029 2.98505 Item Value Threshold Converged? Maximum Force 0.000138 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.001865 0.001800 NO RMS Displacement 0.000625 0.001200 YES Predicted change in Energy=-3.216858D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.176380 0.046357 -0.000297 2 6 0 -3.295732 -0.617353 -0.061265 3 6 0 -3.294770 0.712727 -0.061129 4 1 0 -0.366017 0.045432 -0.734465 5 1 0 -4.089544 -1.346158 -0.020910 6 1 0 -4.087657 1.442554 -0.020831 7 1 0 -0.775690 0.046535 1.028333 8 8 0 -1.999327 1.197762 -0.190180 9 8 0 -2.000767 -1.104310 -0.189344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.221683 0.000000 3 C 2.221558 1.330080 0.000000 4 H 1.093477 3.078264 3.078353 0.000000 5 H 3.228939 1.078389 2.207326 4.038606 0.000000 6 H 3.228826 2.207260 1.078397 4.038790 2.788712 7 H 1.103917 2.824638 2.824270 1.809776 3.744614 8 O 1.427946 2.234262 1.389275 2.071670 3.296845 9 O 1.428071 1.389412 2.234391 2.071587 2.109467 6 7 8 9 6 H 0.000000 7 H 3.744161 0.000000 8 O 2.109437 2.075424 0.000000 9 O 3.296971 2.075571 2.302073 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.137304 0.000150 0.092643 2 6 0 -0.981550 -0.665079 0.030969 3 6 0 -0.981550 0.665001 0.031388 4 1 0 1.947864 -0.000033 -0.641309 5 1 0 -1.774846 -1.394467 0.070958 6 1 0 -1.774976 1.394245 0.071629 7 1 0 1.537721 0.000400 1.121380 8 8 0 0.313576 1.151000 -0.097214 9 8 0 0.313801 -1.151072 -0.096868 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9506073 8.5614157 4.5420772 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.6586886980 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 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= 83 RedAO= T EigKep= 2.22D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Exercise 2\Reactants\Second go\DOHLOpt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000018 0.000047 -0.000371 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=7023057. 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) = -267.110478946 A.U. after 7 cycles NFock= 7 Conv=0.77D-08 -V/T= 2.0088 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 0.000020478 -0.000043968 0.000044493 2 6 0.000042465 -0.000010051 0.000073238 3 6 -0.000058581 -0.000047692 -0.000033033 4 1 -0.000023635 0.000019577 0.000002361 5 1 0.000002364 -0.000004603 0.000004677 6 1 0.000010470 0.000008246 -0.000010694 7 1 -0.000009701 -0.000012367 0.000003472 8 8 0.000053118 0.000080257 -0.000020023 9 8 -0.000036978 0.000010602 -0.000064490 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080257 RMS 0.000036131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053307 RMS 0.000020293 Search for a local minimum. Step number 2 out of a maximum of 47 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 DE= -2.54D-07 DEPred=-3.22D-07 R= 7.91D-01 Trust test= 7.91D-01 RLast= 4.61D-03 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.01269 0.02468 0.02806 0.03525 0.08156 Eigenvalues --- 0.09717 0.11634 0.12359 0.15503 0.15998 Eigenvalues --- 0.22373 0.23464 0.33166 0.34164 0.36174 Eigenvalues --- 0.36191 0.37249 0.38844 0.45258 0.46751 Eigenvalues --- 0.56711 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-4.35374367D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.82638 0.17362 Iteration 1 RMS(Cart)= 0.00033335 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06637 -0.00002 0.00002 -0.00009 -0.00007 2.06630 R2 2.08610 0.00000 0.00002 -0.00004 -0.00002 2.08608 R3 2.69843 0.00003 -0.00006 0.00020 0.00014 2.69857 R4 2.69866 0.00000 0.00001 -0.00004 -0.00003 2.69864 R5 2.51349 0.00000 0.00001 -0.00001 0.00000 2.51349 R6 2.03786 0.00000 -0.00001 0.00002 0.00001 2.03787 R7 2.62561 -0.00004 -0.00001 -0.00006 -0.00007 2.62554 R8 2.03788 0.00000 0.00000 0.00000 -0.00001 2.03787 R9 2.62535 0.00005 -0.00002 0.00016 0.00014 2.62549 A1 1.93545 0.00001 -0.00006 0.00024 0.00018 1.93563 A2 1.91612 -0.00004 -0.00003 -0.00019 -0.00021 1.91591 A3 1.91585 0.00001 -0.00007 0.00019 0.00012 1.91597 A4 1.91024 0.00002 0.00009 -0.00004 0.00004 1.91028 A5 1.91030 -0.00001 0.00006 -0.00017 -0.00011 1.91019 A6 1.87487 0.00002 0.00001 -0.00004 -0.00003 1.87484 A7 2.31360 0.00000 0.00002 -0.00001 0.00000 2.31360 A8 1.92817 0.00001 -0.00003 0.00004 0.00001 1.92817 A9 2.04054 -0.00001 0.00001 -0.00005 -0.00004 2.04050 A10 2.31345 0.00001 -0.00006 0.00021 0.00015 2.31359 A11 1.92815 0.00001 0.00003 -0.00002 0.00000 1.92815 A12 2.04068 -0.00002 0.00005 -0.00019 -0.00015 2.04053 A13 1.81679 -0.00004 0.00002 -0.00018 -0.00016 1.81664 A14 1.81670 0.00000 0.00000 -0.00010 -0.00010 1.81659 D1 2.39628 0.00000 -0.00027 0.00080 0.00052 2.39680 D2 -1.75874 0.00000 -0.00031 0.00095 0.00064 -1.75810 D3 0.31380 0.00001 -0.00018 0.00070 0.00052 0.31432 D4 -2.39596 0.00000 0.00005 -0.00078 -0.00073 -2.39669 D5 1.75919 -0.00001 0.00013 -0.00109 -0.00096 1.75823 D6 -0.31332 -0.00003 -0.00002 -0.00092 -0.00094 -0.31425 D7 -0.00027 0.00001 0.00006 0.00016 0.00022 -0.00005 D8 -3.09316 0.00000 -0.00027 0.00039 0.00012 -3.09304 D9 3.09372 -0.00002 -0.00002 -0.00061 -0.00063 3.09310 D10 0.00084 -0.00003 -0.00035 -0.00037 -0.00073 0.00011 D11 0.19546 0.00004 0.00022 0.00080 0.00102 0.19648 D12 -2.98544 0.00001 0.00015 0.00017 0.00032 -2.98512 D13 -0.19678 0.00002 0.00032 -0.00020 0.00012 -0.19666 D14 2.98505 0.00001 0.00005 -0.00002 0.00003 2.98508 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001062 0.001800 YES RMS Displacement 0.000333 0.001200 YES Predicted change in Energy=-8.525180D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0935 -DE/DX = 0.0 ! ! R2 R(1,7) 1.1039 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4279 -DE/DX = 0.0 ! ! R4 R(1,9) 1.4281 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3301 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0784 -DE/DX = 0.0 ! ! R7 R(2,9) 1.3894 -DE/DX = 0.0 ! ! R8 R(3,6) 1.0784 -DE/DX = 0.0 ! ! R9 R(3,8) 1.3893 -DE/DX = 0.0001 ! ! A1 A(4,1,7) 110.8929 -DE/DX = 0.0 ! ! A2 A(4,1,8) 109.7856 -DE/DX = 0.0 ! ! A3 A(4,1,9) 109.7702 -DE/DX = 0.0 ! ! A4 A(7,1,8) 109.4487 -DE/DX = 0.0 ! ! A5 A(7,1,9) 109.4519 -DE/DX = 0.0 ! ! A6 A(8,1,9) 107.4222 -DE/DX = 0.0 ! ! A7 A(3,2,5) 132.5595 -DE/DX = 0.0 ! ! A8 A(3,2,9) 110.4759 -DE/DX = 0.0 ! ! A9 A(5,2,9) 116.9144 -DE/DX = 0.0 ! ! A10 A(2,3,6) 132.5507 -DE/DX = 0.0 ! ! A11 A(2,3,8) 110.4747 -DE/DX = 0.0 ! ! A12 A(6,3,8) 116.9221 -DE/DX = 0.0 ! ! A13 A(1,8,3) 104.0946 -DE/DX = 0.0 ! ! A14 A(1,9,2) 104.0892 -DE/DX = 0.0 ! ! D1 D(4,1,8,3) 137.2966 -DE/DX = 0.0 ! ! D2 D(7,1,8,3) -100.7683 -DE/DX = 0.0 ! ! D3 D(9,1,8,3) 17.9796 -DE/DX = 0.0 ! ! D4 D(4,1,9,2) -137.2785 -DE/DX = 0.0 ! ! D5 D(7,1,9,2) 100.7942 -DE/DX = 0.0 ! ! D6 D(8,1,9,2) -17.9516 -DE/DX = 0.0 ! ! D7 D(5,2,3,6) -0.0154 -DE/DX = 0.0 ! ! D8 D(5,2,3,8) -177.2249 -DE/DX = 0.0 ! ! D9 D(9,2,3,6) 177.2574 -DE/DX = 0.0 ! ! D10 D(9,2,3,8) 0.0479 -DE/DX = 0.0 ! ! D11 D(3,2,9,1) 11.1992 -DE/DX = 0.0 ! ! D12 D(5,2,9,1) -171.0533 -DE/DX = 0.0 ! ! D13 D(2,3,8,1) -11.2747 -DE/DX = 0.0 ! ! D14 D(6,3,8,1) 171.0307 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.176380 0.046357 -0.000297 2 6 0 -3.295732 -0.617353 -0.061265 3 6 0 -3.294770 0.712727 -0.061129 4 1 0 -0.366017 0.045432 -0.734465 5 1 0 -4.089544 -1.346158 -0.020910 6 1 0 -4.087657 1.442554 -0.020831 7 1 0 -0.775690 0.046535 1.028333 8 8 0 -1.999327 1.197762 -0.190180 9 8 0 -2.000767 -1.104310 -0.189344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.221683 0.000000 3 C 2.221558 1.330080 0.000000 4 H 1.093477 3.078264 3.078353 0.000000 5 H 3.228939 1.078389 2.207326 4.038606 0.000000 6 H 3.228826 2.207260 1.078397 4.038790 2.788712 7 H 1.103917 2.824638 2.824270 1.809776 3.744614 8 O 1.427946 2.234262 1.389275 2.071670 3.296845 9 O 1.428071 1.389412 2.234391 2.071587 2.109467 6 7 8 9 6 H 0.000000 7 H 3.744161 0.000000 8 O 2.109437 2.075424 0.000000 9 O 3.296971 2.075571 2.302073 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.137304 0.000150 0.092643 2 6 0 -0.981550 -0.665079 0.030969 3 6 0 -0.981550 0.665001 0.031388 4 1 0 1.947864 -0.000033 -0.641309 5 1 0 -1.774846 -1.394467 0.070958 6 1 0 -1.774976 1.394245 0.071629 7 1 0 1.537721 0.000400 1.121380 8 8 0 0.313576 1.151000 -0.097214 9 8 0 0.313801 -1.151072 -0.096868 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9506073 8.5614157 4.5420772 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17677 -19.17675 -10.29284 -10.23515 -10.23425 Alpha occ. eigenvalues -- -1.10931 -1.01366 -0.76950 -0.65006 -0.61316 Alpha occ. eigenvalues -- -0.53937 -0.50510 -0.45207 -0.44149 -0.38872 Alpha occ. eigenvalues -- -0.36699 -0.35249 -0.33785 -0.19584 Alpha virt. eigenvalues -- 0.03805 0.11555 0.11924 0.13056 0.14119 Alpha virt. eigenvalues -- 0.16652 0.16679 0.19464 0.32425 0.39149 Alpha virt. eigenvalues -- 0.48289 0.51814 0.53308 0.54523 0.58055 Alpha virt. eigenvalues -- 0.60436 0.62293 0.66867 0.72950 0.80963 Alpha virt. eigenvalues -- 0.82786 0.83223 0.86842 0.89893 0.96026 Alpha virt. eigenvalues -- 1.00695 1.03430 1.05762 1.05962 1.15330 Alpha virt. eigenvalues -- 1.21341 1.28788 1.39409 1.44157 1.45338 Alpha virt. eigenvalues -- 1.51808 1.57142 1.68562 1.71617 1.86176 Alpha virt. eigenvalues -- 1.91130 1.93702 1.97944 1.99285 2.06357 Alpha virt. eigenvalues -- 2.14299 2.18751 2.24237 2.26686 2.37777 Alpha virt. eigenvalues -- 2.42061 2.52321 2.55123 2.68920 2.71638 Alpha virt. eigenvalues -- 2.72861 2.86843 2.90465 3.10266 3.91174 Alpha virt. eigenvalues -- 4.02902 4.14600 4.29393 4.33740 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17677 -19.17675 -10.29284 -10.23515 -10.23425 1 1 C 1S 0.00002 0.00002 0.99304 0.00001 0.00000 2 2S 0.00023 0.00029 0.04864 -0.00046 0.00000 3 2PX -0.00017 -0.00021 -0.00103 -0.00016 0.00000 4 2PY 0.00033 -0.00026 0.00000 0.00000 -0.00001 5 2PZ -0.00006 -0.00007 -0.00015 -0.00008 0.00000 6 3S -0.00174 -0.00220 -0.01355 0.00268 0.00000 7 3PX 0.00047 0.00060 0.00058 -0.00191 0.00000 8 3PY -0.00093 0.00074 0.00000 0.00000 -0.00029 9 3PZ 0.00022 0.00027 -0.00043 0.00030 0.00000 10 4XX 0.00011 0.00013 -0.00871 0.00026 0.00000 11 4YY 0.00023 0.00029 -0.00873 0.00005 0.00000 12 4ZZ 0.00003 0.00003 -0.00882 -0.00011 0.00000 13 4XY -0.00015 0.00012 0.00000 0.00000 -0.00007 14 4XZ 0.00003 0.00003 0.00000 0.00008 0.00000 15 4YZ -0.00005 0.00004 0.00000 0.00000 0.00003 16 2 C 1S -0.00001 0.00000 -0.00010 0.70190 -0.70206 17 2S 0.00001 0.00028 -0.00034 0.03427 -0.03496 18 2PX -0.00011 0.00034 0.00006 0.00078 -0.00077 19 2PY -0.00002 -0.00015 -0.00015 -0.00042 -0.00010 20 2PZ 0.00000 -0.00004 0.00000 -0.00003 0.00006 21 3S 0.00065 -0.00201 0.00055 -0.00468 0.01147 22 3PX 0.00100 -0.00134 0.00114 -0.00018 -0.00014 23 3PY 0.00020 0.00049 0.00080 0.00012 0.00280 24 3PZ -0.00006 0.00016 0.00001 -0.00005 -0.00001 25 4XX -0.00006 0.00011 0.00018 -0.00652 0.00617 26 4YY -0.00013 0.00007 -0.00001 -0.00659 0.00628 27 4ZZ -0.00004 0.00001 -0.00012 -0.00696 0.00680 28 4XY -0.00003 -0.00011 0.00002 -0.00002 -0.00004 29 4XZ 0.00001 -0.00001 0.00001 -0.00005 0.00006 30 4YZ 0.00000 0.00002 0.00001 -0.00001 -0.00001 31 3 C 1S 0.00000 -0.00001 -0.00010 0.70173 0.70223 32 2S 0.00027 0.00007 -0.00034 0.03426 0.03497 33 2PX 0.00036 -0.00003 0.00006 0.00078 0.00077 34 2PY 0.00014 0.00006 0.00015 0.00042 -0.00010 35 2PZ -0.00004 -0.00001 0.00000 -0.00003 -0.00006 36 3S -0.00210 0.00017 0.00055 -0.00468 -0.01147 37 3PX -0.00153 0.00067 0.00114 -0.00018 0.00014 38 3PY -0.00043 -0.00030 -0.00080 -0.00011 0.00280 39 3PZ 0.00017 -0.00002 0.00001 -0.00005 0.00001 40 4XX 0.00012 -0.00004 0.00018 -0.00652 -0.00617 41 4YY 0.00009 -0.00011 -0.00001 -0.00659 -0.00628 42 4ZZ 0.00002 -0.00003 -0.00012 -0.00696 -0.00680 43 4XY 0.00009 0.00006 -0.00002 0.00002 -0.00004 44 4XZ -0.00001 0.00001 0.00001 -0.00005 -0.00006 45 4YZ -0.00002 -0.00001 -0.00001 0.00001 -0.00001 46 4 H 1S 0.00011 0.00013 -0.00019 -0.00001 0.00000 47 2S 0.00008 0.00011 0.00236 0.00035 0.00000 48 5 H 1S 0.00008 0.00008 0.00008 -0.00043 0.00031 49 2S 0.00028 -0.00008 0.00066 0.00115 -0.00120 50 6 H 1S 0.00006 0.00010 0.00008 -0.00043 -0.00031 51 2S -0.00014 0.00026 0.00066 0.00115 0.00120 52 7 H 1S 0.00008 0.00010 -0.00007 -0.00024 0.00000 53 2S -0.00001 -0.00001 0.00285 -0.00005 0.00000 54 8 O 1S 0.98618 0.11380 -0.00007 0.00004 -0.00005 55 2S 0.02562 0.00304 0.00000 0.00043 0.00011 56 2PX -0.00029 -0.00002 -0.00010 0.00003 0.00003 57 2PY -0.00089 -0.00008 -0.00001 -0.00007 0.00003 58 2PZ 0.00017 0.00003 -0.00001 0.00004 -0.00001 59 3S 0.01286 0.00115 0.00123 -0.00178 0.00048 60 3PX -0.00027 0.00008 0.00058 0.00030 0.00074 61 3PY -0.00039 -0.00010 0.00046 0.00099 0.00019 62 3PZ 0.00008 -0.00005 0.00001 -0.00033 -0.00005 63 4XX -0.00813 -0.00092 -0.00023 -0.00019 -0.00051 64 4YY -0.00817 -0.00097 -0.00054 0.00014 -0.00013 65 4ZZ -0.00808 -0.00089 0.00010 0.00041 0.00019 66 4XY 0.00001 -0.00001 0.00024 -0.00011 -0.00028 67 4XZ 0.00000 -0.00002 -0.00002 0.00005 0.00009 68 4YZ 0.00002 0.00000 0.00011 0.00010 0.00004 69 9 O 1S -0.11378 0.98618 -0.00007 0.00004 0.00005 70 2S -0.00287 0.02564 0.00000 0.00043 -0.00011 71 2PX 0.00005 -0.00029 -0.00010 0.00003 -0.00003 72 2PY -0.00012 0.00088 0.00001 0.00007 0.00003 73 2PZ -0.00001 0.00017 -0.00001 0.00004 0.00001 74 3S -0.00181 0.01278 0.00123 -0.00178 -0.00048 75 3PX 0.00014 -0.00024 0.00058 0.00030 -0.00074 76 3PY 0.00001 0.00040 -0.00046 -0.00099 0.00019 77 3PZ -0.00007 0.00007 0.00001 -0.00033 0.00005 78 4XX 0.00095 -0.00813 -0.00023 -0.00019 0.00051 79 4YY 0.00091 -0.00817 -0.00054 0.00014 0.00013 80 4ZZ 0.00098 -0.00806 0.00010 0.00041 -0.00019 81 4XY 0.00001 -0.00001 -0.00024 0.00011 -0.00028 82 4XZ -0.00002 -0.00001 -0.00002 0.00005 -0.00008 83 4YZ 0.00000 -0.00002 -0.00011 -0.00010 0.00004 6 7 8 9 10 O O O O O Eigenvalues -- -1.10931 -1.01366 -0.76950 -0.65006 -0.61316 1 1 C 1S -0.08250 -0.00003 0.11313 -0.12821 -0.00005 2 2S 0.15886 0.00007 -0.23785 0.26931 0.00011 3 2PX -0.08473 -0.00001 -0.01012 0.08646 0.00011 4 2PY 0.00005 -0.12689 -0.00004 0.00007 -0.21816 5 2PZ -0.01548 0.00001 0.01346 0.02156 0.00008 6 3S 0.02881 0.00000 -0.16669 0.25450 0.00012 7 3PX 0.01164 0.00001 -0.01384 0.03070 0.00002 8 3PY 0.00000 -0.00553 -0.00001 0.00002 -0.05637 9 3PZ 0.00598 -0.00001 -0.00128 0.01560 0.00003 10 4XX 0.00705 0.00000 0.00797 -0.00237 0.00000 11 4YY 0.00720 0.00001 -0.00380 -0.01342 0.00000 12 4ZZ -0.00952 0.00000 0.00175 0.00545 0.00000 13 4XY -0.00001 0.02447 0.00001 -0.00001 0.01826 14 4XZ 0.00278 0.00000 0.00047 -0.00374 -0.00001 15 4YZ 0.00000 0.00509 0.00000 0.00000 0.00682 16 2 C 1S -0.05889 -0.04452 -0.13162 -0.06790 0.09893 17 2S 0.10880 0.08526 0.26491 0.13733 -0.20537 18 2PX 0.07560 0.07495 -0.00340 -0.11516 0.00274 19 2PY 0.00970 -0.04793 0.08110 0.16434 0.14876 20 2PZ -0.00597 -0.00644 -0.00342 0.01934 0.00545 21 3S 0.03814 -0.01288 0.17507 0.10895 -0.17881 22 3PX -0.00536 -0.03694 -0.01208 -0.03226 0.02016 23 3PY -0.00231 -0.02737 0.00854 0.02789 0.03956 24 3PZ 0.00107 0.00271 0.00092 0.00660 -0.00048 25 4XX 0.01169 0.01444 -0.00541 -0.01370 -0.00551 26 4YY -0.00127 -0.00833 0.00771 0.00668 0.00350 27 4ZZ -0.00926 -0.00681 -0.01407 -0.00432 0.01076 28 4XY -0.00253 -0.00746 0.00278 0.01216 -0.00197 29 4XZ -0.00169 -0.00199 -0.00110 0.00263 0.00221 30 4YZ 0.00058 0.00084 0.00019 -0.00063 -0.00081 31 3 C 1S -0.05893 0.04448 -0.13164 -0.06784 -0.09894 32 2S 0.10888 -0.08518 0.26495 0.13720 0.20539 33 2PX 0.07568 -0.07490 -0.00339 -0.11519 -0.00279 34 2PY -0.00966 -0.04795 -0.08108 -0.16444 0.14870 35 2PZ -0.00602 0.00648 -0.00352 0.01932 -0.00545 36 3S 0.03817 0.01293 0.17508 0.10888 0.17883 37 3PX -0.00537 0.03694 -0.01209 -0.03223 -0.02018 38 3PY 0.00230 -0.02737 -0.00854 -0.02793 0.03955 39 3PZ 0.00108 -0.00273 0.00092 0.00660 0.00049 40 4XX 0.01170 -0.01443 -0.00541 -0.01370 0.00551 41 4YY -0.00128 0.00833 0.00770 0.00668 -0.00350 42 4ZZ -0.00927 0.00680 -0.01407 -0.00432 -0.01076 43 4XY 0.00254 -0.00746 -0.00278 -0.01216 -0.00197 44 4XZ -0.00170 0.00200 -0.00111 0.00264 -0.00222 45 4YZ -0.00058 0.00084 -0.00018 0.00065 -0.00081 46 4 H 1S 0.02422 0.00002 -0.07765 0.11912 0.00007 47 2S 0.00242 0.00000 -0.01668 0.03979 0.00003 48 5 H 1S 0.01197 0.01359 0.07129 0.04551 -0.12894 49 2S -0.00529 -0.01474 0.01202 0.01174 -0.05313 50 6 H 1S 0.01198 -0.01358 0.07130 0.04545 0.12894 51 2S -0.00529 0.01474 0.01202 0.01173 0.05312 52 7 H 1S 0.02493 0.00001 -0.06707 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0.70768 33 2PX 0.62553 34 2PY 0.77078 35 2PZ 0.64311 36 3S 0.44906 37 3PX 0.11652 38 3PY 0.16229 39 3PZ 0.43855 40 4XX 0.01377 41 4YY 0.00873 42 4ZZ -0.02628 43 4XY 0.02046 44 4XZ 0.00897 45 4YZ 0.00899 46 4 H 1S 0.53975 47 2S 0.30161 48 5 H 1S 0.52714 49 2S 0.30800 50 6 H 1S 0.52714 51 2S 0.30800 52 7 H 1S 0.53983 53 2S 0.32547 54 8 O 1S 1.99238 55 2S 0.90232 56 2PX 0.81762 57 2PY 0.96234 58 2PZ 1.13073 59 3S 1.00038 60 3PX 0.40380 61 3PY 0.56006 62 3PZ 0.68739 63 4XX 0.01031 64 4YY -0.00009 65 4ZZ -0.01418 66 4XY 0.01076 67 4XZ 0.00485 68 4YZ 0.00407 69 9 O 1S 1.99238 70 2S 0.90233 71 2PX 0.81758 72 2PY 0.96222 73 2PZ 1.13077 74 3S 1.00048 75 3PX 0.40387 76 3PY 0.56004 77 3PZ 0.68747 78 4XX 0.01030 79 4YY -0.00008 80 4ZZ -0.01419 81 4XY 0.01076 82 4XZ 0.00485 83 4YZ 0.00406 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.654894 -0.060677 -0.060674 0.370568 0.006377 0.006376 2 C -0.060677 4.824357 0.629513 0.004566 0.372552 -0.041802 3 C -0.060674 0.629513 4.824399 0.004581 -0.041798 0.372564 4 H 0.370568 0.004566 0.004581 0.593916 -0.000197 -0.000197 5 H 0.006377 0.372552 -0.041798 -0.000197 0.529473 0.000922 6 H 0.006376 -0.041802 0.372564 -0.000197 0.000922 0.529473 7 H 0.352231 0.007469 0.007447 -0.067176 -0.000053 -0.000054 8 O 0.264458 -0.046075 0.249839 -0.032352 0.002676 -0.034816 9 O 0.264368 0.249823 -0.046045 -0.032351 -0.034817 0.002675 7 8 9 1 C 0.352231 0.264458 0.264368 2 C 0.007469 -0.046075 0.249823 3 C 0.007447 0.249839 -0.046045 4 H -0.067176 -0.032352 -0.032351 5 H -0.000053 0.002676 -0.034817 6 H -0.000054 -0.034816 0.002675 7 H 0.673467 -0.054011 -0.054018 8 O -0.054011 8.165661 -0.042640 9 O -0.054018 -0.042640 8.165854 Mulliken charges: 1 1 C 0.202080 2 C 0.060273 3 C 0.060173 4 H 0.158641 5 H 0.164865 6 H 0.164858 7 H 0.134697 8 O -0.472739 9 O -0.472849 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.495418 2 C 0.225139 3 C 0.225031 8 O -0.472739 9 O -0.472849 Electronic spatial extent (au): = 296.4646 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5945 Y= 0.0005 Z= 0.3827 Tot= 0.7070 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0492 YY= -30.8563 ZZ= -29.5549 XY= 0.0010 XZ= -0.1004 YZ= 0.0018 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7709 YY= -3.0362 ZZ= -1.7348 XY= 0.0010 XZ= -0.1004 YZ= 0.0018 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.0893 YYY= 0.0000 ZZZ= -0.8259 XYY= -6.3069 XXY= 0.0004 XXZ= -0.3952 XZZ= 3.2758 YZZ= 0.0004 YYZ= 0.3602 XYZ= -0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -163.7424 YYYY= -155.0513 ZZZZ= -35.1411 XXXY= -0.0013 XXXZ= -3.0144 YYYX= 0.0023 YYYZ= 0.0016 ZZZX= 0.1079 ZZZY= -0.0008 XXYY= -46.7724 XXZZ= -36.6587 YYZZ= -32.2923 XXYZ= 0.0023 YYXZ= -0.0869 ZZXY= -0.0002 N-N= 1.776586886980D+02 E-N=-9.803231768566D+02 KE= 2.647883625731D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176768 29.026978 2 O -19.176752 29.027045 3 O -10.292843 15.888548 4 O -10.235152 15.873848 5 O -10.234251 15.887496 6 O -1.109305 2.289820 7 O -1.013663 2.786268 8 O -0.769504 1.767346 9 O -0.650059 1.926245 10 O -0.613163 1.765375 11 O -0.539368 1.341911 12 O -0.505099 1.277027 13 O -0.452073 1.630637 14 O -0.441488 1.750500 15 O -0.388721 2.034500 16 O -0.366987 2.412863 17 O -0.352492 1.370116 18 O -0.337852 2.361421 19 O -0.195836 1.976238 20 V 0.038047 1.654564 21 V 0.115548 1.811748 22 V 0.119237 1.061218 23 V 0.130560 1.304168 24 V 0.141190 1.852845 25 V 0.166520 1.455918 26 V 0.166787 1.207792 27 V 0.194638 2.515162 28 V 0.324253 1.768686 29 V 0.391494 2.410931 30 V 0.482888 1.804028 31 V 0.518143 2.096960 32 V 0.533082 2.403951 33 V 0.545226 2.661121 34 V 0.580554 1.855757 35 V 0.604358 2.568998 36 V 0.622934 2.167592 37 V 0.668670 2.012589 38 V 0.729495 2.129072 39 V 0.809631 2.681822 40 V 0.827865 2.796809 41 V 0.832226 2.632674 42 V 0.868419 2.432863 43 V 0.898928 2.691567 44 V 0.960262 3.304672 45 V 1.006948 2.498642 46 V 1.034301 2.497860 47 V 1.057622 3.081116 48 V 1.059619 2.785574 49 V 1.153304 2.737142 50 V 1.213413 2.663611 51 V 1.287878 3.090438 52 V 1.394091 2.491829 53 V 1.441570 2.705032 54 V 1.453381 2.736177 55 V 1.518079 2.852399 56 V 1.571416 2.712033 57 V 1.685617 2.816669 58 V 1.716170 2.746457 59 V 1.861761 3.321460 60 V 1.911295 3.621534 61 V 1.937022 3.619035 62 V 1.979445 3.838164 63 V 1.992846 3.552411 64 V 2.063566 3.606543 65 V 2.142985 3.557950 66 V 2.187507 3.888148 67 V 2.242367 3.531774 68 V 2.266861 3.589979 69 V 2.377768 3.636631 70 V 2.420609 3.728337 71 V 2.523211 3.776478 72 V 2.551232 4.350943 73 V 2.689201 4.423023 74 V 2.716375 4.285672 75 V 2.728611 4.876943 76 V 2.868429 4.608208 77 V 2.904652 4.700128 78 V 3.102660 4.777649 79 V 3.911741 10.626687 80 V 4.029024 11.034866 81 V 4.146001 10.299950 82 V 4.293931 10.138872 83 V 4.337404 10.004492 Total kinetic energy from orbitals= 2.647883625731D+02 1|1| IMPERIAL COLLEGE-CHWS-289|FOpt|RB3LYP|6-31G(d)|C3H4O2|SJH115|20-F eb-2018|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=u ltrafine pop=full gfprint||Title Card Required||0,1|C,-1.1763804233,0. 0463572423,-0.0002972869|C,-3.2957316833,-0.6173525483,-0.0612650574|C ,-3.2947696707,0.7127270029,-0.0611287997|H,-0.3660166908,0.0454318354 ,-0.734465327|H,-4.0895442874,-1.3461576276,-0.0209095722|H,-4.0876566 697,1.4425539645,-0.0208314452|H,-0.775689613,0.0465354647,1.028332502 4|O,-1.9993269803,1.1977622905,-0.1901799553|O,-2.0007672016,-1.104309 9544,-0.1893440587||Version=EM64W-G09RevD.01|State=1-A|HF=-267.1104789 |RMSD=7.693e-009|RMSF=3.613e-005|Dipole=-0.2338373,0.0003946,0.1506303 |Quadrupole=3.5470388,-2.2573319,-1.2897069,-0.0034558,-0.0759565,0.00 1604|PG=C01 [X(C3H4O2)]||@ SLITHERY-DITHERY FRIEDRICH A. KEKULE DREAMT ON A BUS OF THINGS FREUD WOULD THINK KEEN. MOST OF THE TIME THEY WERE HERPETOLOGICAL BITING THEIR TAILS IN THE SHAPE OF BENZENE. Job cpu time: 0 days 0 hours 0 minutes 55.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 15:53:38 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) 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=1,11=2,14=-4,16=1,24=100,25=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=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\3rd year lab\Comp\Exercise 2\Reactants\Second go\DOHLOpt.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.1763804233,0.0463572423,-0.0002972869 C,0,-3.2957316833,-0.6173525483,-0.0612650574 C,0,-3.2947696707,0.7127270029,-0.0611287997 H,0,-0.3660166908,0.0454318354,-0.734465327 H,0,-4.0895442874,-1.3461576276,-0.0209095722 H,0,-4.0876566697,1.4425539645,-0.0208314452 H,0,-0.775689613,0.0465354647,1.0283325024 O,0,-1.9993269803,1.1977622905,-0.1901799553 O,0,-2.0007672016,-1.1043099544,-0.1893440587 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0935 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.1039 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4279 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.4281 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3301 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0784 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.3894 calculate D2E/DX2 analytically ! ! R8 R(3,6) 1.0784 calculate D2E/DX2 analytically ! ! R9 R(3,8) 1.3893 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 110.8929 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 109.7856 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 109.7702 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 109.4487 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 109.4519 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 107.4222 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 132.5595 calculate D2E/DX2 analytically ! ! A8 A(3,2,9) 110.4759 calculate D2E/DX2 analytically ! ! A9 A(5,2,9) 116.9144 calculate D2E/DX2 analytically ! ! A10 A(2,3,6) 132.5507 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 110.4747 calculate D2E/DX2 analytically ! ! A12 A(6,3,8) 116.9221 calculate D2E/DX2 analytically ! ! A13 A(1,8,3) 104.0946 calculate D2E/DX2 analytically ! ! A14 A(1,9,2) 104.0892 calculate D2E/DX2 analytically ! ! D1 D(4,1,8,3) 137.2966 calculate D2E/DX2 analytically ! ! D2 D(7,1,8,3) -100.7683 calculate D2E/DX2 analytically ! ! D3 D(9,1,8,3) 17.9796 calculate D2E/DX2 analytically ! ! D4 D(4,1,9,2) -137.2785 calculate D2E/DX2 analytically ! ! D5 D(7,1,9,2) 100.7942 calculate D2E/DX2 analytically ! ! D6 D(8,1,9,2) -17.9516 calculate D2E/DX2 analytically ! ! D7 D(5,2,3,6) -0.0154 calculate D2E/DX2 analytically ! ! D8 D(5,2,3,8) -177.2249 calculate D2E/DX2 analytically ! ! D9 D(9,2,3,6) 177.2574 calculate D2E/DX2 analytically ! ! D10 D(9,2,3,8) 0.0479 calculate D2E/DX2 analytically ! ! D11 D(3,2,9,1) 11.1992 calculate D2E/DX2 analytically ! ! D12 D(5,2,9,1) -171.0533 calculate D2E/DX2 analytically ! ! D13 D(2,3,8,1) -11.2747 calculate D2E/DX2 analytically ! ! D14 D(6,3,8,1) 171.0307 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.176380 0.046357 -0.000297 2 6 0 -3.295732 -0.617353 -0.061265 3 6 0 -3.294770 0.712727 -0.061129 4 1 0 -0.366017 0.045432 -0.734465 5 1 0 -4.089544 -1.346158 -0.020910 6 1 0 -4.087657 1.442554 -0.020831 7 1 0 -0.775690 0.046535 1.028333 8 8 0 -1.999327 1.197762 -0.190180 9 8 0 -2.000767 -1.104310 -0.189344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.221683 0.000000 3 C 2.221558 1.330080 0.000000 4 H 1.093477 3.078264 3.078353 0.000000 5 H 3.228939 1.078389 2.207326 4.038606 0.000000 6 H 3.228826 2.207260 1.078397 4.038790 2.788712 7 H 1.103917 2.824638 2.824270 1.809776 3.744614 8 O 1.427946 2.234262 1.389275 2.071670 3.296845 9 O 1.428071 1.389412 2.234391 2.071587 2.109467 6 7 8 9 6 H 0.000000 7 H 3.744161 0.000000 8 O 2.109437 2.075424 0.000000 9 O 3.296971 2.075571 2.302073 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.137304 0.000150 0.092643 2 6 0 -0.981550 -0.665079 0.030969 3 6 0 -0.981550 0.665001 0.031388 4 1 0 1.947864 -0.000033 -0.641309 5 1 0 -1.774846 -1.394467 0.070958 6 1 0 -1.774976 1.394245 0.071629 7 1 0 1.537721 0.000400 1.121380 8 8 0 0.313576 1.151000 -0.097214 9 8 0 0.313801 -1.151072 -0.096868 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9506073 8.5614157 4.5420772 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 2.149193717443 0.000284377342 0.175070331964 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 2.149193717443 0.000284377342 0.175070331964 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 2.149193717443 0.000284377342 0.175070331964 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.149193717443 0.000284377342 0.175070331964 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.854860502396 -1.256817523725 0.058522650559 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -1.854860502396 -1.256817523725 0.058522650559 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -1.854860502396 -1.256817523725 0.058522650559 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.854860502396 -1.256817523725 0.058522650559 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.854860918482 1.256669108803 0.059314932655 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -1.854860918482 1.256669108803 0.059314932655 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -1.854860918482 1.256669108803 0.059314932655 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.854860918482 1.256669108803 0.059314932655 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 3.680930039501 -0.000061474719 -1.211897865652 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 3.680930039501 -0.000061474719 -1.211897865652 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 -3.353972502294 -2.635160460115 0.134090413552 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 -3.353972502294 -2.635160460115 0.134090413552 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 -3.354217774940 2.634741763443 0.135359259367 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 -3.354217774940 2.634741763443 0.135359259367 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 2.905870758083 0.000755304108 2.119100932178 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 2.905870758083 0.000755304108 2.119100932178 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 21 S 6 bf 54 - 54 0.592572227639 2.175075392867 -0.183708325505 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O8 Shell 22 SP 3 bf 55 - 58 0.592572227639 2.175075392867 -0.183708325505 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O8 Shell 23 SP 1 bf 59 - 62 0.592572227639 2.175075392867 -0.183708325505 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 24 D 1 bf 63 - 68 0.592572227639 2.175075392867 -0.183708325505 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 0.592997234894 -2.175211756272 -0.183054203309 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O9 Shell 26 SP 3 bf 70 - 73 0.592997234894 -2.175211756272 -0.183054203309 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O9 Shell 27 SP 1 bf 74 - 77 0.592997234894 -2.175211756272 -0.183054203309 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 0.592997234894 -2.175211756272 -0.183054203309 0.8000000000D+00 0.1000000000D+01 There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.6586886980 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 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= 83 RedAO= T EigKep= 2.22D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Exercise 2\Reactants\Second go\DOHLOpt.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=7023057. 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) = -267.110478946 A.U. after 1 cycles NFock= 1 Conv=0.58D-08 -V/T= 2.0088 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 83 NBasis= 83 NAE= 19 NBE= 19 NFC= 0 NFV= 0 NROrb= 83 NOA= 19 NOB= 19 NVA= 64 NVB= 64 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 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=111111111 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=6983111. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 4.05D-15 3.33D-09 XBig12= 4.56D+01 5.35D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 4.05D-15 3.33D-09 XBig12= 1.13D+01 8.87D-01. 27 vectors produced by pass 2 Test12= 4.05D-15 3.33D-09 XBig12= 8.72D-02 8.71D-02. 27 vectors produced by pass 3 Test12= 4.05D-15 3.33D-09 XBig12= 2.61D-04 4.68D-03. 27 vectors produced by pass 4 Test12= 4.05D-15 3.33D-09 XBig12= 5.19D-07 1.62D-04. 18 vectors produced by pass 5 Test12= 4.05D-15 3.33D-09 XBig12= 4.28D-10 3.84D-06. 3 vectors produced by pass 6 Test12= 4.05D-15 3.33D-09 XBig12= 3.49D-13 9.77D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 156 with 30 vectors. Isotropic polarizability for W= 0.000000 33.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17677 -19.17675 -10.29284 -10.23515 -10.23425 Alpha occ. eigenvalues -- -1.10931 -1.01366 -0.76950 -0.65006 -0.61316 Alpha occ. eigenvalues -- -0.53937 -0.50510 -0.45207 -0.44149 -0.38872 Alpha occ. eigenvalues -- -0.36699 -0.35249 -0.33785 -0.19584 Alpha virt. eigenvalues -- 0.03805 0.11555 0.11924 0.13056 0.14119 Alpha virt. eigenvalues -- 0.16652 0.16679 0.19464 0.32425 0.39149 Alpha virt. eigenvalues -- 0.48289 0.51814 0.53308 0.54523 0.58055 Alpha virt. eigenvalues -- 0.60436 0.62293 0.66867 0.72950 0.80963 Alpha virt. eigenvalues -- 0.82786 0.83223 0.86842 0.89893 0.96026 Alpha virt. eigenvalues -- 1.00695 1.03430 1.05762 1.05962 1.15330 Alpha virt. eigenvalues -- 1.21341 1.28788 1.39409 1.44157 1.45338 Alpha virt. eigenvalues -- 1.51808 1.57142 1.68562 1.71617 1.86176 Alpha virt. eigenvalues -- 1.91130 1.93702 1.97945 1.99285 2.06357 Alpha virt. eigenvalues -- 2.14299 2.18751 2.24237 2.26686 2.37777 Alpha virt. eigenvalues -- 2.42061 2.52321 2.55123 2.68920 2.71638 Alpha virt. eigenvalues -- 2.72861 2.86843 2.90465 3.10266 3.91174 Alpha virt. eigenvalues -- 4.02902 4.14600 4.29393 4.33740 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17677 -19.17675 -10.29284 -10.23515 -10.23425 1 1 C 1S 0.00002 0.00002 0.99304 0.00001 0.00000 2 2S 0.00023 0.00029 0.04864 -0.00046 0.00000 3 2PX -0.00017 -0.00021 -0.00103 -0.00016 0.00000 4 2PY 0.00033 -0.00026 0.00000 0.00000 0.00001 5 2PZ -0.00006 -0.00007 -0.00015 -0.00008 0.00000 6 3S -0.00175 -0.00220 -0.01355 0.00268 0.00000 7 3PX 0.00047 0.00060 0.00058 -0.00191 0.00000 8 3PY -0.00093 0.00074 0.00000 0.00000 0.00029 9 3PZ 0.00022 0.00027 -0.00043 0.00030 0.00000 10 4XX 0.00011 0.00013 -0.00871 0.00026 0.00000 11 4YY 0.00023 0.00029 -0.00873 0.00005 0.00000 12 4ZZ 0.00003 0.00003 -0.00882 -0.00011 0.00000 13 4XY -0.00015 0.00012 0.00000 0.00000 0.00007 14 4XZ 0.00003 0.00003 0.00000 0.00008 0.00000 15 4YZ -0.00005 0.00004 0.00000 0.00000 -0.00003 16 2 C 1S -0.00001 0.00000 -0.00010 0.70176 0.70220 17 2S 0.00001 0.00028 -0.00034 0.03426 0.03497 18 2PX -0.00011 0.00034 0.00006 0.00078 0.00077 19 2PY -0.00003 -0.00015 -0.00015 -0.00042 0.00010 20 2PZ 0.00000 -0.00004 0.00000 -0.00003 -0.00006 21 3S 0.00064 -0.00201 0.00055 -0.00468 -0.01147 22 3PX 0.00100 -0.00134 0.00114 -0.00018 0.00014 23 3PY 0.00020 0.00049 0.00080 0.00012 -0.00280 24 3PZ -0.00006 0.00016 0.00001 -0.00005 0.00001 25 4XX -0.00006 0.00011 0.00018 -0.00652 -0.00617 26 4YY -0.00013 0.00007 -0.00001 -0.00659 -0.00628 27 4ZZ -0.00004 0.00001 -0.00012 -0.00696 -0.00680 28 4XY -0.00003 -0.00011 0.00002 -0.00002 0.00004 29 4XZ 0.00001 -0.00001 0.00001 -0.00005 -0.00006 30 4YZ 0.00000 0.00002 0.00001 -0.00001 0.00001 31 3 C 1S 0.00000 -0.00001 -0.00010 0.70186 -0.70210 32 2S 0.00027 0.00007 -0.00034 0.03427 -0.03497 33 2PX 0.00036 -0.00003 0.00006 0.00078 -0.00077 34 2PY 0.00014 0.00006 0.00015 0.00042 0.00010 35 2PZ -0.00004 -0.00001 0.00000 -0.00003 0.00006 36 3S -0.00210 0.00018 0.00055 -0.00469 0.01147 37 3PX -0.00153 0.00067 0.00114 -0.00018 -0.00014 38 3PY -0.00043 -0.00030 -0.00080 -0.00011 -0.00280 39 3PZ 0.00017 -0.00002 0.00001 -0.00005 -0.00001 40 4XX 0.00012 -0.00004 0.00018 -0.00652 0.00617 41 4YY 0.00009 -0.00011 -0.00001 -0.00659 0.00628 42 4ZZ 0.00002 -0.00003 -0.00012 -0.00696 0.00680 43 4XY 0.00009 0.00006 -0.00002 0.00002 0.00004 44 4XZ -0.00001 0.00001 0.00001 -0.00005 0.00006 45 4YZ -0.00002 -0.00001 -0.00001 0.00001 0.00001 46 4 H 1S 0.00011 0.00013 -0.00019 -0.00001 0.00000 47 2S 0.00008 0.00011 0.00236 0.00035 0.00000 48 5 H 1S 0.00008 0.00008 0.00008 -0.00043 -0.00031 49 2S 0.00028 -0.00008 0.00066 0.00115 0.00120 50 6 H 1S 0.00006 0.00010 0.00008 -0.00043 0.00031 51 2S -0.00014 0.00026 0.00066 0.00115 -0.00120 52 7 H 1S 0.00008 0.00010 -0.00007 -0.00024 0.00000 53 2S -0.00001 -0.00001 0.00285 -0.00005 0.00000 54 8 O 1S 0.98636 0.11227 -0.00007 0.00004 0.00005 55 2S 0.02562 0.00300 0.00000 0.00043 -0.00011 56 2PX -0.00029 -0.00002 -0.00010 0.00003 -0.00003 57 2PY -0.00089 -0.00008 -0.00001 -0.00007 -0.00003 58 2PZ 0.00017 0.00003 -0.00001 0.00004 0.00001 59 3S 0.01286 0.00113 0.00123 -0.00178 -0.00048 60 3PX -0.00027 0.00008 0.00058 0.00030 -0.00074 61 3PY -0.00039 -0.00010 0.00046 0.00099 -0.00019 62 3PZ 0.00008 -0.00005 0.00001 -0.00033 0.00005 63 4XX -0.00813 -0.00091 -0.00023 -0.00019 0.00051 64 4YY -0.00817 -0.00096 -0.00054 0.00014 0.00013 65 4ZZ -0.00808 -0.00087 0.00010 0.00041 -0.00019 66 4XY 0.00001 -0.00001 0.00024 -0.00011 0.00028 67 4XZ 0.00000 -0.00002 -0.00002 0.00005 -0.00009 68 4YZ 0.00002 0.00000 0.00011 0.00010 -0.00004 69 9 O 1S -0.11225 0.98636 -0.00007 0.00004 -0.00005 70 2S -0.00284 0.02564 0.00000 0.00043 0.00011 71 2PX 0.00005 -0.00029 -0.00010 0.00003 0.00003 72 2PY -0.00012 0.00088 0.00001 0.00007 -0.00003 73 2PZ -0.00001 0.00017 -0.00001 0.00004 -0.00001 74 3S -0.00179 0.01278 0.00123 -0.00178 0.00048 75 3PX 0.00014 -0.00024 0.00058 0.00030 0.00074 76 3PY 0.00001 0.00040 -0.00046 -0.00099 -0.00019 77 3PZ -0.00007 0.00007 0.00001 -0.00033 -0.00005 78 4XX 0.00094 -0.00813 -0.00023 -0.00019 -0.00051 79 4YY 0.00090 -0.00818 -0.00054 0.00014 -0.00013 80 4ZZ 0.00096 -0.00807 0.00010 0.00041 0.00019 81 4XY 0.00001 -0.00001 -0.00024 0.00011 0.00028 82 4XZ -0.00002 -0.00001 -0.00002 0.00005 0.00008 83 4YZ 0.00000 -0.00002 -0.00011 -0.00010 -0.00004 6 7 8 9 10 O O O O O Eigenvalues -- -1.10931 -1.01366 -0.76950 -0.65006 -0.61316 1 1 C 1S -0.08250 -0.00003 0.11313 -0.12821 -0.00005 2 2S 0.15886 0.00007 -0.23785 0.26931 0.00011 3 2PX -0.08473 -0.00001 -0.01012 0.08646 0.00011 4 2PY 0.00005 -0.12689 -0.00004 0.00007 -0.21816 5 2PZ -0.01548 0.00001 0.01346 0.02156 0.00008 6 3S 0.02881 0.00000 -0.16669 0.25450 0.00012 7 3PX 0.01164 0.00001 -0.01384 0.03070 0.00003 8 3PY 0.00000 -0.00553 -0.00001 0.00002 -0.05637 9 3PZ 0.00598 -0.00001 -0.00128 0.01560 0.00003 10 4XX 0.00705 0.00000 0.00797 -0.00237 0.00000 11 4YY 0.00720 0.00001 -0.00380 -0.01342 0.00000 12 4ZZ -0.00952 0.00000 0.00175 0.00545 0.00000 13 4XY -0.00001 0.02447 0.00001 -0.00001 0.01826 14 4XZ 0.00278 0.00000 0.00047 -0.00374 -0.00001 15 4YZ 0.00000 0.00509 0.00000 0.00000 0.00682 16 2 C 1S -0.05889 -0.04452 -0.13162 -0.06790 0.09893 17 2S 0.10880 0.08526 0.26491 0.13733 -0.20537 18 2PX 0.07560 0.07495 -0.00340 -0.11516 0.00274 19 2PY 0.00970 -0.04793 0.08110 0.16434 0.14876 20 2PZ -0.00597 -0.00644 -0.00342 0.01934 0.00545 21 3S 0.03814 -0.01288 0.17507 0.10895 -0.17881 22 3PX -0.00536 -0.03694 -0.01208 -0.03226 0.02016 23 3PY -0.00231 -0.02737 0.00854 0.02789 0.03956 24 3PZ 0.00107 0.00271 0.00092 0.00660 -0.00048 25 4XX 0.01169 0.01444 -0.00541 -0.01370 -0.00551 26 4YY -0.00127 -0.00833 0.00771 0.00668 0.00350 27 4ZZ -0.00926 -0.00681 -0.01407 -0.00432 0.01076 28 4XY -0.00253 -0.00746 0.00278 0.01216 -0.00197 29 4XZ -0.00169 -0.00199 -0.00110 0.00263 0.00221 30 4YZ 0.00058 0.00084 0.00019 -0.00063 -0.00081 31 3 C 1S -0.05893 0.04448 -0.13164 -0.06784 -0.09894 32 2S 0.10888 -0.08518 0.26495 0.13720 0.20539 33 2PX 0.07568 -0.07490 -0.00339 -0.11519 -0.00279 34 2PY -0.00966 -0.04795 -0.08108 -0.16444 0.14870 35 2PZ -0.00602 0.00648 -0.00352 0.01932 -0.00545 36 3S 0.03817 0.01293 0.17508 0.10888 0.17883 37 3PX -0.00537 0.03694 -0.01209 -0.03223 -0.02018 38 3PY 0.00230 -0.02737 -0.00854 -0.02793 0.03955 39 3PZ 0.00108 -0.00273 0.00092 0.00660 0.00049 40 4XX 0.01170 -0.01443 -0.00541 -0.01370 0.00551 41 4YY -0.00128 0.00833 0.00770 0.00668 -0.00350 42 4ZZ -0.00927 0.00680 -0.01407 -0.00432 -0.01076 43 4XY 0.00254 -0.00746 -0.00278 -0.01216 -0.00197 44 4XZ -0.00170 0.00200 -0.00111 0.00264 -0.00222 45 4YZ -0.00058 0.00084 -0.00018 0.00065 -0.00081 46 4 H 1S 0.02422 0.00002 -0.07765 0.11912 0.00007 47 2S 0.00242 0.00000 -0.01668 0.03979 0.00003 48 5 H 1S 0.01197 0.01359 0.07129 0.04551 -0.12894 49 2S -0.00529 -0.01474 0.01202 0.01174 -0.05313 50 6 H 1S 0.01198 -0.01358 0.07130 0.04545 0.12894 51 2S -0.00529 0.01474 0.01202 0.01173 0.05312 52 7 H 1S 0.02493 0.00001 -0.06707 0.11628 0.00007 53 2S -0.00165 0.00000 -0.01244 0.03111 0.00003 54 8 O 1S -0.13031 0.15210 0.02054 0.07078 0.02782 55 2S 0.28311 -0.33465 -0.04953 -0.16675 -0.06559 56 2PX -0.02429 0.03383 -0.15643 0.11060 -0.25319 57 2PY -0.08776 0.06197 0.03181 -0.08971 0.05710 58 2PZ 0.01449 -0.01574 -0.00371 0.01762 -0.00505 59 3S 0.28233 -0.35671 -0.05028 -0.21250 -0.08222 60 3PX -0.00836 0.02415 -0.07412 0.04206 -0.12093 61 3PY -0.05243 0.03821 0.01263 -0.05062 0.02368 62 3PZ 0.00746 -0.00891 -0.00102 0.00855 -0.00148 63 4XX 0.00331 -0.00485 0.00583 -0.00031 0.00921 64 4YY 0.00784 0.00003 -0.00574 0.01011 -0.00422 65 4ZZ -0.00904 0.00860 -0.00150 -0.00077 -0.00039 66 4XY -0.00045 -0.00172 0.01558 -0.00324 0.01034 67 4XZ -0.00036 0.00078 -0.00262 0.00074 -0.00297 68 4YZ -0.00305 0.00231 0.00085 -0.00280 0.00083 69 9 O 1S -0.13018 -0.15222 0.02054 0.07080 -0.02778 70 2S 0.28282 0.33490 -0.04951 -0.16679 0.06550 71 2PX -0.02427 -0.03386 -0.15633 0.11040 0.25320 72 2PY 0.08769 0.06205 -0.03182 0.08968 0.05716 73 2PZ 0.01441 0.01569 -0.00371 0.01763 0.00516 74 3S 0.28205 0.35700 -0.05026 -0.21255 0.08210 75 3PX -0.00836 -0.02416 -0.07408 0.04198 0.12094 76 3PY 0.05241 0.03827 -0.01264 0.05061 0.02371 77 3PZ 0.00742 0.00888 -0.00102 0.00856 0.00154 78 4XX 0.00331 0.00485 0.00584 -0.00031 -0.00922 79 4YY 0.00784 -0.00002 -0.00574 0.01011 0.00423 80 4ZZ -0.00904 -0.00861 -0.00150 -0.00077 0.00040 81 4XY 0.00045 -0.00172 -0.01558 0.00323 0.01034 82 4XZ -0.00035 -0.00077 -0.00261 0.00073 0.00296 83 4YZ 0.00303 0.00231 -0.00085 0.00279 0.00083 11 12 13 14 15 O O O O O Eigenvalues -- -0.53937 -0.50510 -0.45207 -0.44149 -0.38872 1 1 C 1S 0.01371 -0.00981 0.00008 -0.02621 -0.04127 2 2S -0.02986 0.01864 -0.00016 0.05373 0.10340 3 2PX -0.21840 -0.02037 -0.00078 0.31788 -0.16338 4 2PY -0.00003 0.00014 0.21539 0.00055 0.00006 5 2PZ -0.00328 0.37811 -0.00011 -0.00307 -0.05678 6 3S -0.04740 0.03427 -0.00021 0.07021 0.11128 7 3PX -0.07510 -0.01845 -0.00030 0.12312 -0.06842 8 3PY -0.00002 0.00005 0.09762 0.00027 -0.00001 9 3PZ 0.00743 0.16058 -0.00004 -0.00390 -0.02466 10 4XX 0.01357 -0.00285 -0.00003 0.01451 0.01271 11 4YY 0.00147 -0.00406 0.00008 -0.03469 -0.01135 12 4ZZ -0.01126 0.00711 -0.00005 0.02055 -0.00411 13 4XY 0.00000 0.00000 -0.00968 -0.00002 -0.00001 14 4XZ 0.00614 0.00368 0.00002 -0.00752 0.00341 15 4YZ 0.00000 0.00001 -0.00372 0.00001 0.00002 16 2 C 1S 0.01228 0.00413 0.04033 -0.00768 0.01420 17 2S -0.02482 -0.00808 -0.08131 0.02118 -0.03052 18 2PX 0.16318 0.04908 0.24091 0.21673 0.00834 19 2PY 0.22264 -0.05531 0.07579 -0.01878 -0.31492 20 2PZ -0.00256 0.09586 -0.02935 -0.06242 -0.02046 21 3S -0.05680 -0.00465 -0.12752 0.02044 -0.05044 22 3PX 0.04470 0.01723 0.06848 0.07671 0.01199 23 3PY 0.06618 -0.01486 0.00352 -0.00906 -0.07165 24 3PZ 0.00054 0.04530 -0.01228 -0.02751 -0.01039 25 4XX 0.00069 0.00458 0.00665 0.00169 0.02055 26 4YY -0.00331 -0.00113 -0.00508 -0.00221 -0.00868 27 4ZZ 0.00007 -0.00138 0.00134 -0.00255 -0.00128 28 4XY 0.00464 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-0.00181 -0.19404 -0.08234 0.13057 49 2S -0.08828 -0.00019 -0.15451 -0.06808 0.13741 50 6 H 1S -0.14356 -0.00182 0.19440 -0.08142 0.13058 51 2S -0.08827 -0.00016 0.15480 -0.06733 0.13741 52 7 H 1S -0.05192 0.18236 -0.00029 0.10038 -0.01925 53 2S -0.03915 0.11008 -0.00020 0.07032 -0.03683 54 8 O 1S 0.03121 0.00685 0.01707 0.02561 0.04738 55 2S -0.07138 -0.01192 -0.03783 -0.05675 -0.09385 56 2PX -0.00957 -0.06443 0.25849 -0.27473 -0.11606 57 2PY -0.20392 0.02905 -0.03220 0.03312 -0.26773 58 2PZ 0.01482 0.22695 0.03528 -0.05249 -0.00172 59 3S -0.10308 -0.03663 -0.08335 -0.11313 -0.22098 60 3PX -0.01273 -0.03104 0.13250 -0.14889 -0.07860 61 3PY -0.11925 0.02115 -0.00912 0.01323 -0.16509 62 3PZ 0.00675 0.13140 0.01948 -0.03387 -0.00391 63 4XX -0.01155 0.00066 0.00277 0.01065 0.00118 64 4YY 0.01791 -0.00284 0.00193 -0.00277 0.01974 65 4ZZ -0.00383 0.00640 0.00212 0.00016 0.00086 66 4XY 0.01117 0.00178 -0.01116 0.01097 0.00025 67 4XZ -0.00059 -0.00138 0.00127 -0.00073 -0.00107 68 4YZ -0.00287 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0.00003 -0.00157 -0.00158 -0.00001 0.00034 75 3PX 0.00093 -0.00137 -0.00404 0.00000 0.00000 76 3PY 0.00135 -0.00061 -0.00346 0.00003 -0.00064 77 3PZ -0.00001 -0.00517 -0.02708 0.00000 0.00000 78 4XX -0.00001 0.00001 0.00008 0.00000 0.00000 79 4YY 0.00003 0.00000 -0.00024 0.00000 0.00000 80 4ZZ 0.00000 0.00001 0.00007 0.00000 0.00000 81 4XY 0.00000 0.00001 -0.00003 0.00000 0.00000 82 4XZ 0.00000 0.00006 0.00018 0.00000 0.00000 83 4YZ 0.00000 0.00001 -0.00013 0.00000 0.00000 56 57 58 59 60 56 2PX 0.53911 57 2PY 0.00000 0.66466 58 2PZ 0.00000 0.00000 0.82427 59 3S 0.00000 0.00000 0.00000 0.73054 60 3PX 0.13998 0.00000 0.00000 0.00000 0.14721 61 3PY 0.00000 0.21207 0.00000 0.00000 0.00000 62 3PZ 0.00000 0.00000 0.29545 0.00000 0.00000 63 4XX 0.00000 0.00000 0.00000 0.00145 0.00000 64 4YY 0.00000 0.00000 0.00000 -0.01156 0.00000 65 4ZZ 0.00000 0.00000 0.00000 -0.00790 0.00000 66 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 67 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 9 O 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 70 2S 0.00000 -0.00001 0.00000 0.00034 0.00000 71 2PX 0.00000 0.00000 0.00000 0.00000 -0.00002 72 2PY 0.00000 -0.00009 0.00000 -0.00118 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 3S 0.00000 -0.00118 0.00000 0.00594 0.00000 75 3PX -0.00002 0.00000 0.00000 0.00000 0.00016 76 3PY 0.00000 -0.00630 0.00000 -0.00577 0.00000 77 3PZ 0.00000 0.00000 0.00041 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 79 4YY 0.00000 0.00001 0.00000 -0.00030 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00002 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 -0.00001 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 3PY 0.27079 62 3PZ 0.00000 0.42640 63 4XX 0.00000 0.00000 0.00097 64 4YY 0.00000 0.00000 -0.00013 0.00295 65 4ZZ 0.00000 0.00000 0.00003 -0.00010 0.00069 66 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 67 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 9 O 1S 0.00003 0.00000 0.00000 0.00000 0.00000 70 2S -0.00064 0.00000 0.00000 0.00000 0.00000 71 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 2PY -0.00630 0.00000 0.00000 0.00001 0.00000 73 2PZ 0.00000 0.00041 0.00000 0.00000 0.00000 74 3S -0.00578 0.00000 -0.00001 -0.00030 0.00002 75 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 76 3PY -0.02566 0.00000 -0.00014 0.00003 0.00004 77 3PZ 0.00000 0.00396 0.00000 0.00000 0.00000 78 4XX -0.00014 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00003 0.00000 0.00000 0.00003 0.00000 80 4ZZ 0.00004 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00002 0.00000 0.00000 0.00000 66 67 68 69 70 66 4XY 0.00164 67 4XZ 0.00000 0.00061 68 4YZ 0.00000 0.00000 0.00148 69 9 O 1S 0.00000 0.00000 0.00000 2.07553 70 2S 0.00000 0.00000 0.00000 -0.04170 0.50668 71 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 3S 0.00000 0.00000 0.00000 -0.04052 0.44881 75 3PX -0.00001 0.00000 0.00000 0.00000 0.00000 76 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.00002 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 -0.00060 0.00164 79 4YY 0.00000 0.00000 0.00000 -0.00043 -0.00421 80 4ZZ 0.00000 0.00000 0.00000 -0.00038 -0.00580 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 2PX 0.53910 72 2PY 0.00000 0.66456 73 2PZ 0.00000 0.00000 0.82430 74 3S 0.00000 0.00000 0.00000 0.73067 75 3PX 0.14000 0.00000 0.00000 0.00000 0.14725 76 3PY 0.00000 0.21204 0.00000 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.29548 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 0.00145 0.00000 79 4YY 0.00000 0.00000 0.00000 -0.01156 0.00000 80 4ZZ 0.00000 0.00000 0.00000 -0.00790 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 3PY 0.27076 77 3PZ 0.00000 0.42645 78 4XX 0.00000 0.00000 0.00097 79 4YY 0.00000 0.00000 -0.00013 0.00295 80 4ZZ 0.00000 0.00000 0.00003 -0.00010 0.00069 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 81 4XY 0.00164 82 4XZ 0.00000 0.00061 83 4YZ 0.00000 0.00000 0.00148 Gross orbital populations: 1 1 1 C 1S 1.99194 2 2S 0.71048 3 2PX 0.67239 4 2PY 0.53049 5 2PZ 0.78019 6 3S 0.45823 7 3PX 0.18269 8 3PY 0.09870 9 3PZ 0.29821 10 4XX 0.00604 11 4YY 0.00368 12 4ZZ 0.00866 13 4XY 0.02471 14 4XZ 0.02015 15 4YZ 0.01136 16 2 C 1S 1.99165 17 2S 0.70769 18 2PX 0.62546 19 2PY 0.77081 20 2PZ 0.64308 21 3S 0.44906 22 3PX 0.11652 23 3PY 0.16228 24 3PZ 0.43855 25 4XX 0.01376 26 4YY 0.00874 27 4ZZ -0.02628 28 4XY 0.02045 29 4XZ 0.00897 30 4YZ 0.00899 31 3 C 1S 1.99165 32 2S 0.70768 33 2PX 0.62553 34 2PY 0.77078 35 2PZ 0.64311 36 3S 0.44906 37 3PX 0.11652 38 3PY 0.16229 39 3PZ 0.43855 40 4XX 0.01377 41 4YY 0.00873 42 4ZZ -0.02628 43 4XY 0.02046 44 4XZ 0.00897 45 4YZ 0.00899 46 4 H 1S 0.53975 47 2S 0.30161 48 5 H 1S 0.52714 49 2S 0.30800 50 6 H 1S 0.52714 51 2S 0.30800 52 7 H 1S 0.53983 53 2S 0.32547 54 8 O 1S 1.99238 55 2S 0.90232 56 2PX 0.81762 57 2PY 0.96234 58 2PZ 1.13073 59 3S 1.00038 60 3PX 0.40380 61 3PY 0.56006 62 3PZ 0.68739 63 4XX 0.01031 64 4YY -0.00009 65 4ZZ -0.01418 66 4XY 0.01076 67 4XZ 0.00485 68 4YZ 0.00407 69 9 O 1S 1.99238 70 2S 0.90233 71 2PX 0.81758 72 2PY 0.96222 73 2PZ 1.13077 74 3S 1.00048 75 3PX 0.40387 76 3PY 0.56004 77 3PZ 0.68747 78 4XX 0.01030 79 4YY -0.00008 80 4ZZ -0.01419 81 4XY 0.01076 82 4XZ 0.00485 83 4YZ 0.00406 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.654893 -0.060677 -0.060674 0.370568 0.006377 0.006376 2 C -0.060677 4.824356 0.629513 0.004566 0.372552 -0.041802 3 C -0.060674 0.629513 4.824400 0.004581 -0.041798 0.372564 4 H 0.370568 0.004566 0.004581 0.593916 -0.000197 -0.000197 5 H 0.006377 0.372552 -0.041798 -0.000197 0.529473 0.000922 6 H 0.006376 -0.041802 0.372564 -0.000197 0.000922 0.529473 7 H 0.352231 0.007469 0.007447 -0.067176 -0.000053 -0.000054 8 O 0.264458 -0.046075 0.249839 -0.032352 0.002676 -0.034816 9 O 0.264368 0.249823 -0.046045 -0.032351 -0.034817 0.002675 7 8 9 1 C 0.352231 0.264458 0.264368 2 C 0.007469 -0.046075 0.249823 3 C 0.007447 0.249839 -0.046045 4 H -0.067176 -0.032352 -0.032351 5 H -0.000053 0.002676 -0.034817 6 H -0.000054 -0.034816 0.002675 7 H 0.673467 -0.054011 -0.054018 8 O -0.054011 8.165662 -0.042640 9 O -0.054018 -0.042640 8.165854 Mulliken charges: 1 1 C 0.202080 2 C 0.060274 3 C 0.060172 4 H 0.158641 5 H 0.164865 6 H 0.164858 7 H 0.134697 8 O -0.472739 9 O -0.472848 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.495418 2 C 0.225139 3 C 0.225030 8 O -0.472739 9 O -0.472848 APT charges: 1 1 C 0.770314 2 C 0.237661 3 C 0.237651 4 H -0.046581 5 H 0.082476 6 H 0.082465 7 H -0.097179 8 O -0.633410 9 O -0.633397 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.626554 2 C 0.320137 3 C 0.320116 8 O -0.633410 9 O -0.633397 Electronic spatial extent (au): = 296.4646 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5945 Y= 0.0005 Z= 0.3827 Tot= 0.7070 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0492 YY= -30.8563 ZZ= -29.5549 XY= 0.0010 XZ= -0.1004 YZ= 0.0018 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7709 YY= -3.0362 ZZ= -1.7348 XY= 0.0010 XZ= -0.1004 YZ= 0.0018 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.0893 YYY= 0.0000 ZZZ= -0.8259 XYY= -6.3069 XXY= 0.0004 XXZ= -0.3952 XZZ= 3.2758 YZZ= 0.0004 YYZ= 0.3602 XYZ= -0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -163.7425 YYYY= -155.0513 ZZZZ= -35.1411 XXXY= -0.0013 XXXZ= -3.0144 YYYX= 0.0023 YYYZ= 0.0016 ZZZX= 0.1079 ZZZY= -0.0008 XXYY= -46.7724 XXZZ= -36.6587 YYZZ= -32.2923 XXYZ= 0.0023 YYXZ= -0.0869 ZZXY= -0.0002 N-N= 1.776586886980D+02 E-N=-9.803231742300D+02 KE= 2.647883618626D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176768 29.026979 2 O -19.176752 29.027044 3 O -10.292843 15.888548 4 O -10.235152 15.873848 5 O -10.234251 15.887496 6 O -1.109305 2.289820 7 O -1.013663 2.786268 8 O -0.769504 1.767346 9 O -0.650059 1.926245 10 O -0.613163 1.765375 11 O -0.539368 1.341911 12 O -0.505098 1.277027 13 O -0.452073 1.630637 14 O -0.441488 1.750500 15 O -0.388721 2.034500 16 O -0.366987 2.412863 17 O -0.352492 1.370116 18 O -0.337852 2.361421 19 O -0.195836 1.976238 20 V 0.038047 1.654564 21 V 0.115548 1.811748 22 V 0.119237 1.061218 23 V 0.130560 1.304167 24 V 0.141190 1.852845 25 V 0.166520 1.455919 26 V 0.166787 1.207791 27 V 0.194638 2.515162 28 V 0.324253 1.768685 29 V 0.391494 2.410931 30 V 0.482888 1.804028 31 V 0.518143 2.096959 32 V 0.533082 2.403952 33 V 0.545226 2.661121 34 V 0.580554 1.855758 35 V 0.604358 2.568998 36 V 0.622934 2.167592 37 V 0.668670 2.012589 38 V 0.729495 2.129072 39 V 0.809631 2.681822 40 V 0.827865 2.796809 41 V 0.832226 2.632674 42 V 0.868419 2.432863 43 V 0.898928 2.691567 44 V 0.960262 3.304672 45 V 1.006948 2.498642 46 V 1.034301 2.497860 47 V 1.057622 3.081116 48 V 1.059619 2.785574 49 V 1.153304 2.737142 50 V 1.213413 2.663611 51 V 1.287878 3.090438 52 V 1.394091 2.491829 53 V 1.441570 2.705032 54 V 1.453381 2.736177 55 V 1.518079 2.852399 56 V 1.571416 2.712033 57 V 1.685618 2.816669 58 V 1.716170 2.746457 59 V 1.861761 3.321460 60 V 1.911295 3.621534 61 V 1.937022 3.619035 62 V 1.979445 3.838165 63 V 1.992846 3.552411 64 V 2.063566 3.606543 65 V 2.142986 3.557950 66 V 2.187507 3.888148 67 V 2.242367 3.531774 68 V 2.266861 3.589979 69 V 2.377768 3.636631 70 V 2.420609 3.728337 71 V 2.523211 3.776478 72 V 2.551232 4.350943 73 V 2.689201 4.423024 74 V 2.716376 4.285672 75 V 2.728611 4.876943 76 V 2.868429 4.608208 77 V 2.904653 4.700128 78 V 3.102660 4.777649 79 V 3.911741 10.626687 80 V 4.029024 11.034866 81 V 4.146001 10.299950 82 V 4.293931 10.138872 83 V 4.337404 10.004492 Total kinetic energy from orbitals= 2.647883618626D+02 Exact polarizability: 40.137 0.000 37.496 0.077 0.005 22.087 Approx polarizability: 51.837 -0.001 68.282 -0.481 0.013 30.545 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 --- -4.2630 -0.0003 0.0006 0.0008 4.9559 7.1597 Low frequencies --- 149.8254 509.7819 715.4285 Diagonal vibrational polarizability: 4.9563478 3.8908296 17.0038472 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 -- 149.8251 509.7819 715.4285 Red. masses -- 2.6228 4.5544 1.4279 Frc consts -- 0.0347 0.6973 0.4306 IR Inten -- 11.2494 0.1313 44.8460 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.18 0.00 -0.07 0.00 0.04 0.00 -0.01 2 6 0.02 0.00 0.10 0.01 0.00 0.34 -0.02 0.00 0.09 3 6 0.02 0.00 0.10 -0.01 0.00 -0.34 -0.02 0.00 0.09 4 1 0.25 0.00 0.54 0.00 0.03 0.00 0.04 0.00 -0.01 5 1 0.03 0.00 0.21 0.03 -0.01 0.58 -0.02 -0.05 -0.69 6 1 0.03 0.00 0.21 -0.03 -0.01 -0.58 -0.02 0.05 -0.69 7 1 -0.55 0.00 0.37 0.00 -0.13 0.00 0.06 0.00 -0.01 8 8 0.01 -0.02 -0.18 -0.01 0.03 0.18 0.00 -0.08 -0.02 9 8 0.01 0.02 -0.18 0.01 0.03 -0.18 0.00 0.08 -0.02 4 5 6 A A A Frequencies -- 724.7421 780.1670 885.5883 Red. masses -- 3.7513 1.2715 8.2024 Frc consts -- 1.1609 0.4560 3.7902 IR Inten -- 12.4572 0.1958 15.7473 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.00 -0.05 0.00 -0.01 0.00 0.00 -0.26 0.00 2 6 0.11 -0.01 0.07 0.00 0.01 -0.11 0.19 0.33 0.00 3 6 0.11 0.01 0.07 0.00 0.01 0.11 -0.19 0.33 0.00 4 1 -0.08 0.00 0.04 0.00 0.01 0.00 0.00 0.24 0.00 5 1 -0.14 0.22 -0.52 0.06 -0.01 0.70 0.21 0.34 -0.16 6 1 -0.14 -0.22 -0.52 -0.06 -0.01 -0.70 -0.21 0.34 0.16 7 1 -0.35 0.00 0.00 0.00 -0.02 0.00 0.00 -0.06 0.00 8 8 -0.01 0.27 0.00 -0.01 0.00 0.01 -0.28 -0.17 0.00 9 8 -0.01 -0.27 0.00 0.01 0.00 -0.01 0.28 -0.18 0.00 7 8 9 A A A Frequencies -- 944.0105 1009.0443 1023.7745 Red. masses -- 3.4618 4.6478 5.4059 Frc consts -- 1.8176 2.7881 3.3383 IR Inten -- 91.1892 15.7050 15.7211 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.34 0.00 0.00 0.14 0.00 0.45 0.00 0.12 2 6 -0.05 0.03 0.02 0.32 0.03 0.01 -0.22 0.00 0.02 3 6 0.05 0.03 -0.02 -0.32 0.03 -0.01 -0.22 0.00 0.02 4 1 0.00 0.58 0.00 0.00 -0.11 0.00 0.39 0.00 0.05 5 1 -0.33 0.32 0.10 0.50 -0.16 0.01 -0.32 0.08 -0.01 6 1 0.33 0.32 -0.10 -0.49 -0.16 -0.01 -0.32 -0.08 -0.01 7 1 0.00 0.18 0.00 0.00 -0.38 0.00 0.49 0.00 0.08 8 8 0.02 -0.19 0.04 0.19 -0.05 0.00 -0.01 0.17 -0.07 9 8 -0.02 -0.19 -0.04 -0.19 -0.05 0.00 -0.01 -0.17 -0.07 10 11 12 A A A Frequencies -- 1121.2318 1167.0105 1205.7199 Red. masses -- 1.7654 1.5604 2.3287 Frc consts -- 1.3076 1.2521 1.9946 IR Inten -- 34.0547 14.4119 171.6180 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.09 -0.09 0.00 0.16 0.12 0.00 0.03 2 6 0.11 0.06 -0.01 -0.02 -0.03 0.01 0.11 -0.02 -0.01 3 6 0.11 -0.06 -0.01 -0.02 0.03 0.01 0.11 0.02 -0.01 4 1 -0.19 0.00 -0.16 -0.60 0.00 -0.37 0.10 0.00 0.02 5 1 -0.31 0.54 0.03 0.13 -0.20 -0.03 0.50 -0.43 -0.04 6 1 -0.31 -0.54 0.03 0.13 0.20 -0.03 0.50 0.43 -0.04 7 1 0.32 0.00 -0.01 0.58 0.00 -0.09 0.05 0.00 0.05 8 8 -0.08 -0.04 -0.02 0.04 0.03 -0.05 -0.17 0.02 0.00 9 8 -0.08 0.04 -0.02 0.04 -0.03 -0.05 -0.17 -0.02 0.00 13 14 15 A A A Frequencies -- 1220.3133 1315.5097 1466.8933 Red. masses -- 1.0781 1.2805 1.3631 Frc consts -- 0.9459 1.3056 1.7282 IR Inten -- 0.7314 2.4654 8.3332 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 2 6 -0.03 0.00 0.01 -0.08 0.06 0.01 0.06 -0.04 -0.01 3 6 0.03 0.00 -0.01 0.08 0.06 -0.01 -0.06 -0.04 0.01 4 1 0.00 0.76 0.00 0.00 0.16 0.00 0.00 0.62 0.00 5 1 0.06 -0.10 0.00 0.40 -0.46 -0.04 -0.12 0.17 0.01 6 1 -0.06 -0.10 0.00 -0.40 -0.46 0.04 0.12 0.17 -0.01 7 1 0.00 -0.63 0.00 0.00 0.44 0.00 0.00 0.71 0.00 8 8 0.01 0.01 -0.03 0.02 -0.04 0.01 0.05 0.02 0.00 9 8 -0.01 0.01 0.03 -0.02 -0.04 -0.01 -0.05 0.02 0.00 16 17 18 A A A Frequencies -- 1567.7937 1702.8637 2974.0766 Red. masses -- 1.1055 5.8180 1.0724 Frc consts -- 1.6009 9.9399 5.5890 IR Inten -- 7.3300 29.7281 125.7731 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 -0.02 -0.03 0.00 0.01 -0.04 0.00 -0.07 2 6 0.01 0.00 0.00 -0.07 0.46 0.01 0.00 0.00 0.00 3 6 0.01 0.00 0.00 -0.07 -0.46 0.01 0.00 0.00 0.00 4 1 0.45 0.00 0.54 -0.07 0.00 -0.03 0.11 0.00 -0.13 5 1 0.01 0.00 0.00 0.52 -0.04 -0.05 0.00 0.00 0.00 6 1 0.01 0.00 0.00 0.52 0.04 -0.05 0.00 0.00 0.00 7 1 0.65 0.00 -0.27 -0.04 0.00 0.00 0.34 0.00 0.92 8 8 -0.01 0.01 0.00 0.03 0.04 -0.01 0.00 0.00 0.00 9 8 -0.01 -0.01 0.00 0.03 -0.04 -0.01 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 3114.0944 3300.8882 3326.2557 Red. masses -- 1.0977 1.0885 1.1130 Frc consts -- 6.2718 6.9879 7.2553 IR Inten -- 50.7063 1.4568 1.6015 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.04 -0.04 0.00 -0.05 -0.05 0.00 3 6 0.00 0.00 0.00 0.04 -0.04 0.00 -0.04 0.05 0.00 4 1 0.72 0.00 -0.68 0.00 0.00 0.00 -0.01 0.00 0.01 5 1 0.01 0.00 0.00 0.52 0.48 -0.03 0.51 0.48 -0.03 6 1 0.01 0.00 0.00 -0.52 0.48 0.03 0.51 -0.48 -0.03 7 1 -0.06 0.00 -0.13 0.00 0.00 0.00 0.00 0.00 -0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 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 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Molecular mass: 72.02113 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 201.63338 210.79939 397.33829 X -0.00029 0.99999 0.00420 Y 1.00000 0.00029 0.00003 Z -0.00002 -0.00420 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.42956 0.41088 0.21799 Rotational constants (GHZ): 8.95061 8.56142 4.54208 Zero-point vibrational energy 180785.7 (Joules/Mol) 43.20882 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 215.56 733.46 1029.34 1042.74 1122.48 (Kelvin) 1274.16 1358.22 1451.79 1472.98 1613.20 1679.07 1734.76 1755.76 1892.72 2110.53 2255.70 2450.04 4279.03 4480.48 4749.24 4785.73 Zero-point correction= 0.068858 (Hartree/Particle) Thermal correction to Energy= 0.073113 Thermal correction to Enthalpy= 0.074057 Thermal correction to Gibbs Free Energy= 0.041817 Sum of electronic and zero-point Energies= -267.041621 Sum of electronic and thermal Energies= -267.037366 Sum of electronic and thermal Enthalpies= -267.036422 Sum of electronic and thermal Free Energies= -267.068662 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 45.879 14.245 67.853 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.740 Rotational 0.889 2.981 24.339 Vibrational 44.101 8.283 4.775 Vibration 1 0.618 1.903 2.674 Vibration 2 0.865 1.228 0.634 Q Log10(Q) Ln(Q) Total Bot 0.582620D-19 -19.234615 -44.289337 Total V=0 0.273928D+13 12.437636 28.638716 Vib (Bot) 0.521312D-31 -31.282902 -72.031544 Vib (Bot) 1 0.135344D+01 0.131439 0.302649 Vib (Bot) 2 0.319589D+00 -0.495408 -1.140718 Vib (V=0) 0.245103D+01 0.389349 0.896508 Vib (V=0) 1 0.194284D+01 0.288438 0.664153 Vib (V=0) 2 0.109341D+01 0.038784 0.089303 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.240240D+08 7.380645 16.994563 Rotational 0.465203D+05 4.667643 10.747644 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020463 -0.000044021 0.000044467 2 6 0.000042537 -0.000010109 0.000073224 3 6 -0.000058651 -0.000047786 -0.000033021 4 1 -0.000023650 0.000019589 0.000002376 5 1 0.000002381 -0.000004574 0.000004675 6 1 0.000010439 0.000008289 -0.000010691 7 1 -0.000009707 -0.000012355 0.000003467 8 8 0.000053239 0.000080263 -0.000020026 9 8 -0.000037051 0.000010704 -0.000064470 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080263 RMS 0.000036153 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000053400 RMS 0.000020304 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 --- 0.00270 0.01130 0.02189 0.03491 0.08376 Eigenvalues --- 0.09255 0.10352 0.10677 0.11508 0.12084 Eigenvalues --- 0.20760 0.26502 0.26677 0.29238 0.32166 Eigenvalues --- 0.34966 0.37916 0.38484 0.38972 0.42476 Eigenvalues --- 0.58851 Angle between quadratic step and forces= 70.93 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00148631 RMS(Int)= 0.00000185 Iteration 2 RMS(Cart)= 0.00000203 RMS(Int)= 0.00000078 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06637 -0.00002 0.00000 -0.00018 -0.00018 2.06620 R2 2.08610 0.00000 0.00000 0.00006 0.00006 2.08616 R3 2.69843 0.00003 0.00000 0.00007 0.00007 2.69849 R4 2.69866 0.00000 0.00000 -0.00017 -0.00017 2.69849 R5 2.51349 0.00000 0.00000 0.00006 0.00006 2.51355 R6 2.03786 0.00000 0.00000 0.00001 0.00001 2.03787 R7 2.62561 -0.00004 0.00000 -0.00001 -0.00001 2.62560 R8 2.03788 0.00000 0.00000 0.00000 0.00000 2.03787 R9 2.62535 0.00005 0.00000 0.00025 0.00025 2.62560 A1 1.93545 0.00001 0.00000 0.00039 0.00039 1.93583 A2 1.91612 -0.00004 0.00000 -0.00018 -0.00018 1.91594 A3 1.91585 0.00001 0.00000 0.00009 0.00009 1.91594 A4 1.91024 0.00002 0.00000 -0.00005 -0.00005 1.91019 A5 1.91030 -0.00001 0.00000 -0.00011 -0.00011 1.91019 A6 1.87487 0.00002 0.00000 -0.00016 -0.00016 1.87471 A7 2.31360 0.00000 0.00000 -0.00002 -0.00002 2.31358 A8 1.92817 0.00001 0.00000 -0.00011 -0.00011 1.92806 A9 2.04054 -0.00001 0.00000 0.00008 0.00008 2.04062 A10 2.31345 0.00001 0.00000 0.00014 0.00014 2.31358 A11 1.92815 0.00001 0.00000 -0.00009 -0.00009 1.92806 A12 2.04068 -0.00002 0.00000 -0.00005 -0.00005 2.04062 A13 1.81679 -0.00004 0.00000 -0.00059 -0.00059 1.81620 A14 1.81670 0.00000 0.00000 -0.00050 -0.00050 1.81620 D1 2.39628 0.00000 0.00000 0.00341 0.00341 2.39969 D2 -1.75874 0.00000 0.00000 0.00374 0.00374 -1.75500 D3 0.31380 0.00001 0.00000 0.00349 0.00349 0.31730 D4 -2.39596 0.00000 0.00000 -0.00373 -0.00373 -2.39969 D5 1.75919 -0.00001 0.00000 -0.00419 -0.00419 1.75500 D6 -0.31332 -0.00003 0.00000 -0.00398 -0.00398 -0.31730 D7 -0.00027 0.00001 0.00000 0.00027 0.00027 0.00000 D8 -3.09316 0.00000 0.00000 0.00036 0.00036 -3.09280 D9 3.09372 -0.00002 0.00000 -0.00093 -0.00093 3.09280 D10 0.00084 -0.00003 0.00000 -0.00084 -0.00084 0.00000 D11 0.19546 0.00004 0.00000 0.00296 0.00296 0.19842 D12 -2.98544 0.00001 0.00000 0.00197 0.00197 -2.98347 D13 -0.19678 0.00002 0.00000 -0.00164 -0.00164 -0.19842 D14 2.98505 0.00001 0.00000 -0.00158 -0.00158 2.98347 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.004786 0.001800 NO RMS Displacement 0.001487 0.001200 NO Predicted change in Energy=-2.075500D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-289|Freq|RB3LYP|6-31G(d)|C3H4O2|SJH115|20-F eb-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d) Freq||Title Card Required||0,1|C,-1.1763804233,0.0463572423,-0.00 02972869|C,-3.2957316833,-0.6173525483,-0.0612650574|C,-3.2947696707,0 .7127270029,-0.0611287997|H,-0.3660166908,0.0454318354,-0.734465327|H, -4.0895442874,-1.3461576276,-0.0209095722|H,-4.0876566697,1.4425539645 ,-0.0208314452|H,-0.775689613,0.0465354647,1.0283325024|O,-1.999326980 3,1.1977622905,-0.1901799553|O,-2.0007672016,-1.1043099544,-0.18934405 87||Version=EM64W-G09RevD.01|State=1-A|HF=-267.1104789|RMSD=5.762e-009 |RMSF=3.615e-005|ZeroPoint=0.0688576|Thermal=0.0731125|Dipole=-0.23383 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Job cpu time: 0 days 0 hours 2 minutes 36.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 15:56:14 2018.