Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1640. 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 28-Jan-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\etz13\Desktop\TS\Cope\gauche3_orbitals2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq hf/3-21g geom=connectivity integral=grid=ultrafine pop=full gfp rint ---------------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,24=100,25=1,30=1,71=2,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.27607 -0.96964 0.13289 H 2.04367 -1.40223 1.08858 H 3.00784 -1.48588 -0.45898 C 1.69706 0.13551 -0.28719 H 1.95562 0.53962 -1.25172 C 0.6596 0.91633 0.48214 H 1.01 1.93626 0.61593 H 0.5153 0.48261 1.46465 C -0.70279 0.95809 -0.26257 H -1.36268 1.65954 0.23577 H -0.53595 1.32586 -1.27195 C -1.35257 -0.40216 -0.31715 H -0.77291 -1.17423 -0.79012 C -2.5379 -0.68344 0.18137 H -3.14281 0.06142 0.6656 H -2.95489 -1.67104 0.12531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. 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 2.276072 -0.969643 0.132888 2 1 0 2.043670 -1.402227 1.088576 3 1 0 3.007841 -1.485879 -0.458982 4 6 0 1.697058 0.135509 -0.287185 5 1 0 1.955620 0.539617 -1.251716 6 6 0 0.659599 0.916326 0.482143 7 1 0 1.010004 1.936258 0.615928 8 1 0 0.515298 0.482612 1.464652 9 6 0 -0.702791 0.958089 -0.262571 10 1 0 -1.362683 1.659542 0.235774 11 1 0 -0.535947 1.325862 -1.271953 12 6 0 -1.352568 -0.402160 -0.317154 13 1 0 -0.772914 -1.174226 -0.790124 14 6 0 -2.537901 -0.683443 0.181369 15 1 0 -3.142812 0.061417 0.665597 16 1 0 -2.954888 -1.671038 0.125315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074467 0.000000 3 H 1.073450 1.825256 0.000000 4 C 1.316465 2.092246 2.092025 0.000000 5 H 2.073086 3.042282 2.416243 1.077255 0.000000 6 C 2.508354 2.767508 3.488631 1.509258 2.197236 7 H 3.206325 3.526662 4.105826 2.128463 2.516524 8 H 2.642530 2.455600 3.713233 2.141488 3.075131 9 C 3.570176 3.865195 4.447510 2.537029 2.867172 10 H 4.490405 4.658856 5.429350 3.458059 3.804995 11 H 3.892348 4.434974 4.596221 2.715330 2.612757 12 C 3.700217 3.809284 4.495301 3.096805 3.564331 13 H 3.192196 3.393323 3.808003 2.840618 3.255029 14 C 4.822716 4.725512 5.639965 4.338790 4.872508 15 H 5.541765 5.405623 6.441222 4.933317 5.467977 16 H 5.277779 5.097618 5.994150 5.007431 5.558444 6 7 8 9 10 6 C 0.000000 7 H 1.086712 0.000000 8 H 1.083630 1.754467 0.000000 9 C 1.553206 2.159222 2.166360 0.000000 10 H 2.168569 2.418828 2.534190 1.084362 0.000000 11 H 2.161921 2.515282 3.050442 1.087174 1.751592 12 C 2.534975 3.452621 2.728842 1.508465 2.134584 13 H 2.835694 3.851089 3.080359 2.197725 3.070917 14 C 3.587998 4.431625 3.511199 2.501867 2.621769 15 H 3.901648 4.556684 3.767978 2.760293 2.430557 16 H 4.459405 5.382718 4.298165 3.483490 3.693248 11 12 13 14 15 11 H 0.000000 12 C 2.136486 0.000000 13 H 2.557099 1.075075 0.000000 14 C 3.187047 1.316305 2.073607 0.000000 15 H 3.485493 2.094200 3.043412 1.074807 0.000000 16 H 4.096955 2.091234 2.417822 1.073482 1.824451 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.276072 -0.969643 0.132888 2 1 0 2.043670 -1.402227 1.088576 3 1 0 3.007841 -1.485879 -0.458982 4 6 0 1.697058 0.135509 -0.287185 5 1 0 1.955620 0.539617 -1.251716 6 6 0 0.659599 0.916326 0.482143 7 1 0 1.010004 1.936258 0.615928 8 1 0 0.515298 0.482612 1.464652 9 6 0 -0.702791 0.958089 -0.262571 10 1 0 -1.362683 1.659542 0.235774 11 1 0 -0.535947 1.325862 -1.271953 12 6 0 -1.352568 -0.402160 -0.317154 13 1 0 -0.772914 -1.174226 -0.790124 14 6 0 -2.537901 -0.683443 0.181369 15 1 0 -3.142812 0.061417 0.665597 16 1 0 -2.954888 -1.671038 0.125315 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0083793 1.9300467 1.6595239 Standard basis: 3-21G (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 3 bf 1 - 1 4.301152192562 -1.832360373044 0.251121662607 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C1 Shell 2 SP 2 bf 2 - 5 4.301152192562 -1.832360373044 0.251121662607 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 4.301152192562 -1.832360373044 0.251121662607 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom H2 Shell 4 S 2 bf 10 - 10 3.861975928190 -2.649825284913 2.057110685729 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H2 Shell 5 S 1 bf 11 - 11 3.861975928190 -2.649825284913 2.057110685729 0.1831915800D+00 0.1000000000D+01 Atom H3 Shell 6 S 2 bf 12 - 12 5.683996140729 -2.807904464973 -0.867350373589 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H3 Shell 7 S 1 bf 13 - 13 5.683996140729 -2.807904464973 -0.867350373589 0.1831915800D+00 0.1000000000D+01 Atom C4 Shell 8 S 3 bf 14 - 14 3.206974020352 0.256074675943 -0.542701508877 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C4 Shell 9 SP 2 bf 15 - 18 3.206974020352 0.256074675943 -0.542701508877 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C4 Shell 10 SP 1 bf 19 - 22 3.206974020352 0.256074675943 -0.542701508877 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom H5 Shell 11 S 2 bf 23 - 23 3.695585539300 1.019727576415 -2.365401153425 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H5 Shell 12 S 1 bf 24 - 24 3.695585539300 1.019727576415 -2.365401153425 0.1831915800D+00 0.1000000000D+01 Atom C6 Shell 13 S 3 bf 25 - 25 1.246461901210 1.731604340691 0.911118227710 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C6 Shell 14 SP 2 bf 26 - 29 1.246461901210 1.731604340691 0.911118227710 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C6 Shell 15 SP 1 bf 30 - 33 1.246461901210 1.731604340691 0.911118227710 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom H7 Shell 16 S 2 bf 34 - 34 1.908630232553 3.658997289063 1.163935257295 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H7 Shell 17 S 1 bf 35 - 35 1.908630232553 3.658997289063 1.163935257295 0.1831915800D+00 0.1000000000D+01 Atom H8 Shell 18 S 2 bf 36 - 36 0.973771869749 0.912003981731 2.767791160805 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H8 Shell 19 S 1 bf 37 - 37 0.973771869749 0.912003981731 2.767791160805 0.1831915800D+00 0.1000000000D+01 Atom C9 Shell 20 S 3 bf 38 - 38 -1.328081914959 1.810525538069 -0.496187109541 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C9 Shell 21 SP 2 bf 39 - 42 -1.328081914959 1.810525538069 -0.496187109541 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C9 Shell 22 SP 1 bf 43 - 46 -1.328081914959 1.810525538069 -0.496187109541 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom H10 Shell 23 S 2 bf 47 - 47 -2.575097300052 3.136079507692 0.445547628672 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H10 Shell 24 S 1 bf 48 - 48 -2.575097300052 3.136079507692 0.445547628672 0.1831915800D+00 0.1000000000D+01 Atom H11 Shell 25 S 2 bf 49 - 49 -1.012793223379 2.505516694455 -2.403642766389 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H11 Shell 26 S 1 bf 50 - 50 -1.012793223379 2.505516694455 -2.403642766389 0.1831915800D+00 0.1000000000D+01 Atom C12 Shell 27 S 3 bf 51 - 51 -2.555983605322 -0.759972828889 -0.599334749148 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C12 Shell 28 SP 2 bf 52 - 55 -2.555983605322 -0.759972828889 -0.599334749148 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C12 Shell 29 SP 1 bf 56 - 59 -2.555983605322 -0.759972828889 -0.599334749148 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom H13 Shell 30 S 2 bf 60 - 60 -1.460594893944 -2.218965444237 -1.493117951301 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H13 Shell 31 S 1 bf 61 - 61 -1.460594893944 -2.218965444237 -1.493117951301 0.1831915800D+00 0.1000000000D+01 Atom C14 Shell 32 S 3 bf 62 - 62 -4.795937746463 -1.291519343681 0.342737154002 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C14 Shell 33 SP 2 bf 63 - 66 -4.795937746463 -1.291519343681 0.342737154002 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C14 Shell 34 SP 1 bf 67 - 70 -4.795937746463 -1.291519343681 0.342737154002 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom H15 Shell 35 S 2 bf 71 - 71 -5.939053702266 0.116061703713 1.257795214212 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H15 Shell 36 S 1 bf 72 - 72 -5.939053702266 0.116061703713 1.257795214212 0.1831915800D+00 0.1000000000D+01 Atom H16 Shell 37 S 2 bf 73 - 73 -5.583929675165 -3.157803613481 0.236810237479 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H16 Shell 38 S 1 bf 74 - 74 -5.583929675165 -3.157803613481 0.236810237479 0.1831915800D+00 0.1000000000D+01 There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6634316312 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 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=4722955. 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(RHF) = -231.692661220 A.U. after 12 cycles NFock= 12 Conv=0.27D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4698398. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 1.69D+01 2.05D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 8.38D-01 1.38D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.62D-01 1.44D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.29D-03 1.33D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 5.08D-04 3.62D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-05 8.56D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 3.18D-07 1.06D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.45D-09 1.19D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 4.24D-11 8.51D-07. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 5.03D-13 1.39D-07. InvSVY: IOpt=1 It= 1 EMax= 1.33D-15 Solved reduced A of dimension 30 with 3 vectors. 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. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.73D+00 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=1111111111111111 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=4698766. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 3.74D-02 4.40D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.93D-04 9.01D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.12D-06 5.31D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.53D-08 3.96D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.11D-10 3.49D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.73D-12 1.71D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.45D-15 1.05D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 290 with 51 vectors. Isotropic polarizability for W= 0.000000 56.79 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17353 -11.16858 -11.16830 -11.16781 -11.15877 Alpha occ. eigenvalues -- -11.15412 -1.09976 -1.04993 -0.97708 -0.86553 Alpha occ. eigenvalues -- -0.76630 -0.74785 -0.65285 -0.63719 -0.60048 Alpha occ. eigenvalues -- -0.59747 -0.54805 -0.52246 -0.50762 -0.47398 Alpha occ. eigenvalues -- -0.46478 -0.36990 -0.35245 Alpha virt. eigenvalues -- 0.18423 0.19628 0.29151 0.30099 0.30627 Alpha virt. eigenvalues -- 0.30956 0.33292 0.35807 0.36383 0.37592 Alpha virt. eigenvalues -- 0.38115 0.38941 0.43553 0.50525 0.52539 Alpha virt. eigenvalues -- 0.59831 0.60601 0.86677 0.87430 0.94277 Alpha virt. eigenvalues -- 0.95010 0.96970 1.01303 1.02700 1.04080 Alpha virt. eigenvalues -- 1.08677 1.10366 1.11574 1.11996 1.14074 Alpha virt. eigenvalues -- 1.17224 1.19478 1.29576 1.31552 1.34792 Alpha virt. eigenvalues -- 1.34972 1.38375 1.40006 1.40321 1.43619 Alpha virt. eigenvalues -- 1.44693 1.53743 1.59658 1.63877 1.66024 Alpha virt. eigenvalues -- 1.73925 1.77061 2.01322 2.08156 2.33006 Alpha virt. eigenvalues -- 2.48421 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -11.17353 -11.16858 -11.16830 -11.16781 -11.15877 1 1 C 1S 0.00581 -0.01453 0.00060 -0.00108 0.98665 2 2S -0.00370 -0.00251 -0.00012 -0.00021 0.09667 3 2PX 0.00114 0.00064 -0.00021 -0.00004 -0.00012 4 2PY -0.00192 -0.00055 -0.00020 -0.00019 0.00021 5 2PZ 0.00046 -0.00002 0.00007 -0.00005 -0.00013 6 3S 0.02965 0.00514 0.00295 0.00141 -0.07194 7 3PX -0.01003 -0.00019 0.00053 0.00024 0.00388 8 3PY 0.01346 0.00259 0.00166 0.00070 -0.00749 9 3PZ -0.00051 -0.00344 -0.00098 -0.00086 0.00292 10 2 H 1S -0.00175 0.00022 0.00007 0.00017 -0.00141 11 2S -0.00114 0.00079 0.00052 -0.00002 0.01241 12 3 H 1S -0.00055 -0.00051 -0.00021 -0.00016 -0.00142 13 2S 0.00287 0.00026 -0.00017 0.00004 0.01253 14 4 C 1S 0.98613 0.00837 0.04217 0.01055 -0.00622 15 2S 0.09900 -0.00064 0.00239 0.00053 -0.00463 16 2PX -0.00061 -0.00009 0.00090 0.00031 -0.00117 17 2PY -0.00044 0.00003 -0.00060 -0.00024 0.00229 18 2PZ 0.00068 -0.00026 0.00017 -0.00016 -0.00106 19 3S -0.08026 0.01712 0.00110 0.00377 0.02659 20 3PX 0.00217 -0.01303 -0.00334 -0.00262 0.00714 21 3PY 0.00716 0.00946 0.00370 0.00341 -0.01345 22 3PZ -0.01101 0.00798 -0.00068 0.00216 0.00542 23 5 H 1S -0.00165 -0.00085 -0.00047 -0.00020 -0.00091 24 2S 0.00969 0.00237 -0.00112 0.00024 0.00152 25 6 C 1S -0.01421 0.92861 0.05713 0.33189 0.01396 26 2S -0.00265 0.09946 0.00460 0.03291 0.00069 27 2PX 0.00001 -0.00037 -0.00098 0.00065 -0.00046 28 2PY 0.00027 -0.00031 -0.00012 0.00088 0.00059 29 2PZ -0.00022 -0.00055 -0.00049 0.00019 0.00014 30 3S 0.01537 -0.09350 0.01215 -0.02272 -0.00006 31 3PX 0.01004 0.00211 -0.01021 -0.00510 0.00060 32 3PY -0.00891 0.00404 0.00015 -0.00248 -0.00020 33 3PZ -0.00054 0.00904 -0.00251 -0.00204 -0.00134 34 7 H 1S -0.00084 0.00121 -0.00077 0.00011 -0.00003 35 2S 0.00229 0.01294 0.00051 0.00756 0.00048 36 8 H 1S -0.00122 0.00128 -0.00117 -0.00105 -0.00013 37 2S -0.00202 0.01279 0.00041 0.00643 0.00067 38 9 C 1S -0.04239 -0.12976 0.95904 0.19406 -0.00199 39 2S -0.00635 -0.01526 0.10188 0.01885 -0.00003 40 2PX -0.00107 0.00064 0.00035 0.00047 -0.00008 41 2PY 0.00069 0.00003 -0.00029 -0.00002 -0.00009 42 2PZ 0.00020 0.00036 0.00012 -0.00013 0.00000 43 3S 0.00795 0.02615 -0.09412 0.00041 -0.00093 44 3PX 0.00443 0.01452 0.00157 -0.00626 0.00083 45 3PY -0.00107 0.00270 0.00961 -0.00533 0.00046 46 3PZ -0.00045 0.00437 -0.00213 0.00240 -0.00006 47 10 H 1S -0.00019 -0.00067 0.00104 -0.00126 0.00010 48 2S 0.00169 -0.00140 0.01439 0.00118 0.00014 49 11 H 1S -0.00056 -0.00105 0.00111 -0.00107 -0.00011 50 2S -0.00194 -0.00297 0.01349 0.00563 0.00039 51 12 C 1S 0.00278 -0.31132 -0.22631 0.90898 -0.00341 52 2S 0.00086 -0.03266 -0.02448 0.09011 -0.00011 53 2PX -0.00074 -0.00071 0.00017 -0.00055 0.00014 54 2PY -0.00040 -0.00073 -0.00053 0.00035 -0.00019 55 2PZ 0.00003 -0.00056 -0.00020 0.00041 -0.00016 56 3S -0.00662 0.02620 0.03723 -0.06861 -0.00020 57 3PX 0.00205 -0.00244 0.00643 0.01032 -0.00110 58 3PY 0.00168 0.00191 0.01790 -0.00265 0.00177 59 3PZ -0.00052 0.00288 0.00253 -0.00582 0.00103 60 13 H 1S -0.00066 0.00052 -0.00043 -0.00187 -0.00022 61 2S 0.00325 -0.00401 0.00015 0.00953 0.00234 62 14 C 1S -0.00239 0.00046 -0.01060 0.00330 0.00034 63 2S -0.00074 0.00166 -0.00100 -0.00385 0.00008 64 2PX 0.00007 0.00076 -0.00017 -0.00200 0.00001 65 2PY -0.00005 0.00032 -0.00029 -0.00078 0.00002 66 2PZ 0.00002 0.00002 -0.00006 0.00080 0.00001 67 3S 0.00448 -0.01043 -0.00289 0.02831 -0.00069 68 3PX 0.00193 -0.00505 -0.00034 0.01336 -0.00029 69 3PY 0.00043 -0.00299 -0.00417 0.00696 -0.00090 70 3PZ -0.00099 0.00043 -0.00101 -0.00470 -0.00013 71 15 H 1S -0.00009 0.00059 0.00071 -0.00150 0.00010 72 2S -0.00009 0.00093 0.00108 -0.00060 0.00027 73 16 H 1S -0.00010 0.00016 -0.00040 -0.00068 -0.00006 74 2S -0.00009 -0.00103 -0.00041 0.00252 -0.00041 6 7 8 9 10 O O O O O Eigenvalues -- -11.15412 -1.09976 -1.04993 -0.97708 -0.86553 1 1 C 1S -0.00029 -0.06825 0.10555 0.10931 -0.08342 2 2S 0.00002 0.07660 -0.11701 -0.11743 0.08660 3 2PX 0.00002 -0.02866 0.03411 0.01732 0.01384 4 2PY -0.00006 0.04744 -0.06339 -0.04227 -0.01362 5 2PZ 0.00003 -0.01331 0.02135 0.02307 -0.01410 6 3S -0.00085 0.12488 -0.22171 -0.26870 0.24040 7 3PX 0.00056 -0.00128 -0.00158 -0.00117 0.00488 8 3PY -0.00027 -0.00187 -0.00545 -0.01114 -0.00510 9 3PZ -0.00011 0.00043 0.00600 0.01377 -0.00935 10 2 H 1S 0.00007 0.02986 -0.04890 -0.05546 0.05405 11 2S 0.00012 0.00077 -0.00392 -0.01028 0.01607 12 3 H 1S -0.00002 0.02685 -0.04676 -0.06001 0.06905 13 2S -0.00014 -0.00406 0.00215 -0.00854 0.02621 14 4 C 1S 0.00267 -0.10406 0.11829 0.05584 0.02723 15 2S -0.00022 0.11525 -0.12715 -0.05725 -0.02718 16 2PX 0.00022 -0.01411 -0.02552 -0.07694 0.07390 17 2PY 0.00010 -0.01354 0.05089 0.09764 -0.10350 18 2PZ -0.00002 0.02998 -0.02908 -0.00215 -0.02341 19 3S 0.00144 0.20661 -0.25978 -0.15005 -0.06873 20 3PX -0.00075 0.00546 -0.00357 0.00100 0.01212 21 3PY -0.00075 -0.01585 0.00973 0.00853 -0.02907 22 3PZ 0.00063 0.00530 -0.01010 -0.00906 -0.00391 23 5 H 1S 0.00000 0.04682 -0.05487 -0.02540 -0.01966 24 2S 0.00024 0.00290 -0.00262 -0.00352 -0.00122 25 6 C 1S -0.00092 -0.11645 0.04466 -0.10212 0.11467 26 2S 0.00006 0.11271 -0.03843 0.09290 -0.09854 27 2PX -0.00010 -0.00630 -0.04994 -0.04547 -0.08275 28 2PY -0.00003 -0.02139 0.02008 0.02502 -0.00413 29 2PZ 0.00015 -0.02772 0.00605 -0.01021 -0.03038 30 3S -0.00094 0.28701 -0.13315 0.30809 -0.41725 31 3PX 0.00005 0.00736 0.00675 -0.00117 -0.01882 32 3PY 0.00060 0.00360 0.00401 0.00119 0.00355 33 3PZ -0.00037 -0.01248 0.01417 -0.01377 0.00300 34 7 H 1S -0.00004 0.05018 -0.02135 0.05979 -0.08657 35 2S 0.00005 -0.01228 -0.00033 0.00992 -0.02676 36 8 H 1S 0.00012 0.05579 -0.02083 0.05088 -0.07600 37 2S 0.00036 -0.00155 -0.00371 0.00202 -0.02002 38 9 C 1S 0.00948 -0.11360 -0.05642 -0.09777 -0.11729 39 2S 0.00018 0.11009 0.04972 0.08920 0.10076 40 2PX 0.00059 0.01566 -0.04355 0.04839 -0.07144 41 2PY 0.00052 -0.02771 -0.03117 0.02547 -0.00795 42 2PZ -0.00016 0.01235 -0.00362 0.01452 -0.04471 43 3S 0.00074 0.28044 0.16391 0.29379 0.42684 44 3PX 0.00020 -0.00278 0.01425 0.00725 -0.00813 45 3PY -0.00168 -0.01344 -0.00821 -0.00608 -0.01353 46 3PZ -0.00022 0.00082 0.00034 0.00293 -0.01528 47 10 H 1S -0.00016 0.05097 0.03162 0.05133 0.07970 48 2S 0.00061 -0.00445 0.00842 0.00480 0.02323 49 11 H 1S -0.00004 0.05245 0.02301 0.05567 0.08420 50 2S 0.00039 -0.00578 -0.00771 0.00720 0.02146 51 12 C 1S -0.00585 -0.09583 -0.12207 0.06130 -0.02411 52 2S -0.00468 0.10620 0.13236 -0.06275 0.02408 53 2PX 0.00253 -0.00936 -0.05954 0.09813 0.09276 54 2PY 0.00043 0.02670 0.00091 0.06285 0.09005 55 2PZ -0.00111 0.01672 0.02672 -0.02599 -0.03248 56 3S 0.02664 0.19113 0.26076 -0.16366 0.05803 57 3PX -0.01471 -0.01386 -0.01582 0.00751 0.01975 58 3PY -0.00355 -0.00971 0.00879 -0.00491 0.02005 59 3PZ 0.00612 0.00379 0.00895 -0.00708 -0.01023 60 13 H 1S -0.00091 0.04486 0.05329 -0.03035 0.01737 61 2S 0.00134 -0.00421 0.00659 -0.00419 0.00466 62 14 C 1S 0.98671 -0.06047 -0.10755 0.10924 0.08761 63 2S 0.09665 0.06879 0.11849 -0.11772 -0.09139 64 2PX 0.00022 0.04584 0.06874 -0.04785 0.00631 65 2PY 0.00002 0.01637 0.02039 -0.00352 0.02221 66 2PZ -0.00011 -0.01723 -0.02801 0.02283 0.00015 67 3S -0.07202 0.10705 0.22530 -0.26514 -0.25131 68 3PX -0.00812 -0.00304 0.00715 -0.01147 0.00058 69 3PY -0.00171 0.00095 -0.00307 0.00736 0.01242 70 3PZ 0.00349 0.00360 -0.00517 0.00979 -0.00014 71 15 H 1S -0.00143 0.02646 0.04980 -0.05489 -0.05609 72 2S 0.01233 -0.00041 0.00522 -0.00984 -0.01646 73 16 H 1S -0.00140 0.02373 0.04680 -0.05933 -0.07137 74 2S 0.01256 -0.00382 -0.00216 -0.00835 -0.02617 11 12 13 14 15 O O O O O Eigenvalues -- -0.76630 -0.74785 -0.65285 -0.63719 -0.60048 1 1 C 1S 0.08118 -0.04266 0.02145 -0.00441 -0.00333 2 2S -0.08225 0.04166 -0.01551 0.00206 -0.00348 3 2PX -0.04222 0.00920 -0.12569 0.13287 0.03741 4 2PY 0.09631 -0.07295 0.14944 -0.04826 -0.17280 5 2PZ -0.06104 0.07470 0.02920 -0.12673 0.17193 6 3S -0.27124 0.15004 -0.10866 0.03055 0.05291 7 3PX -0.01522 -0.00432 -0.07242 0.08897 0.01648 8 3PY 0.04223 -0.03309 0.08246 -0.02022 -0.10251 9 3PZ -0.03629 0.04303 0.02658 -0.08969 0.11880 10 2 H 1S -0.10890 0.08564 -0.02146 -0.07253 0.14239 11 2S -0.05644 0.05191 -0.01571 -0.05189 0.11578 12 3 H 1S -0.08725 0.03549 -0.12564 0.11891 0.01180 13 2S -0.04756 0.02057 -0.09480 0.09236 0.01439 14 4 C 1S -0.09503 0.07031 -0.03252 0.00898 0.00293 15 2S 0.09495 -0.07153 0.03600 -0.01170 -0.00902 16 2PX -0.00926 -0.03864 0.01081 0.09295 -0.13317 17 2PY 0.05820 -0.02901 -0.09812 0.04791 0.19640 18 2PZ -0.07790 0.10445 0.11277 -0.13775 0.00340 19 3S 0.32722 -0.24364 0.10508 -0.02677 0.00527 20 3PX -0.01479 -0.01514 -0.00194 0.06455 -0.07883 21 3PY 0.03356 -0.02573 -0.05612 0.03777 0.12146 22 3PZ -0.04100 0.05844 0.08041 -0.10027 -0.00042 23 5 H 1S 0.12256 -0.11932 -0.05509 0.09223 0.02480 24 2S 0.06279 -0.06665 -0.04696 0.06652 0.02206 25 6 C 1S 0.03862 -0.04962 0.01159 -0.01500 -0.00278 26 2S -0.03291 0.04468 -0.00747 0.01044 0.00266 27 2PX 0.06533 -0.00478 0.01272 -0.00617 0.14086 28 2PY -0.05517 -0.02385 -0.12777 0.14582 0.00150 29 2PZ -0.07780 0.09483 0.09175 0.07146 -0.13517 30 3S -0.15163 0.20275 -0.05355 0.07733 0.00821 31 3PX 0.02924 -0.00155 -0.00047 0.00340 0.10192 32 3PY -0.02145 -0.02045 -0.08989 0.10335 0.00740 33 3PZ -0.04160 0.05614 0.07500 0.04968 -0.10639 34 7 H 1S -0.04739 0.02707 -0.07550 0.10518 0.02276 35 2S -0.02809 0.00996 -0.05497 0.08087 0.01570 36 8 H 1S -0.05860 0.09117 0.07661 0.01353 -0.09055 37 2S -0.03201 0.04721 0.05258 0.00689 -0.06820 38 9 C 1S 0.02596 0.05409 0.00091 0.02125 0.01681 39 2S -0.02197 -0.04833 0.00155 -0.01583 -0.01125 40 2PX -0.00714 0.02174 -0.12856 -0.07093 -0.00283 41 2PY -0.09090 -0.10190 -0.06675 0.03845 -0.06444 42 2PZ -0.05617 0.03778 0.09206 0.11218 -0.10854 43 3S -0.09767 -0.21950 -0.00853 -0.09833 -0.07784 44 3PX 0.00398 0.01572 -0.08703 -0.05022 0.00557 45 3PY -0.04617 -0.05463 -0.03905 0.04174 -0.04296 46 3PZ -0.03214 0.02036 0.07267 0.08923 -0.08967 47 10 H 1S -0.06332 -0.07483 0.05188 0.06179 -0.07243 48 2S -0.03798 -0.03974 0.03637 0.04614 -0.05416 49 11 H 1S -0.00377 -0.07584 -0.08361 -0.08102 0.04187 50 2S 0.00222 -0.04497 -0.06351 -0.05696 0.03423 51 12 C 1S -0.08048 -0.08843 -0.00696 -0.03175 -0.01513 52 2S 0.08060 0.08994 0.00877 0.03585 0.01634 53 2PX 0.06887 0.06169 -0.05436 -0.14080 -0.07055 54 2PY -0.03728 -0.07676 0.14983 0.01246 0.09568 55 2PZ -0.04862 -0.03305 0.08332 0.08080 0.02935 56 3S 0.27567 0.30497 0.01609 0.10003 0.05105 57 3PX 0.03929 0.04245 -0.04127 -0.07604 -0.05011 58 3PY -0.01928 -0.03660 0.10118 0.02912 0.07479 59 3PZ -0.02664 -0.01809 0.05945 0.05013 0.02336 60 13 H 1S 0.10926 0.12527 -0.09673 -0.04780 -0.06232 61 2S 0.04959 0.06538 -0.06969 -0.03778 -0.04777 62 14 C 1S 0.06385 0.06468 0.00968 0.01873 -0.00143 63 2S -0.06370 -0.06467 -0.00719 -0.01286 0.00512 64 2PX 0.08467 0.11470 0.04209 0.17328 0.04453 65 2PY -0.00485 -0.01617 0.16532 0.11197 0.18273 66 2PZ -0.04421 -0.05326 0.03124 -0.05005 0.01118 67 3S -0.21582 -0.22240 -0.04911 -0.09671 -0.01479 68 3PX 0.03515 0.05480 0.01986 0.09970 0.01480 69 3PY -0.01047 -0.01808 0.10781 0.06987 0.13021 70 3PZ -0.02218 -0.02623 0.02643 -0.02647 0.01171 71 15 H 1S -0.08810 -0.10643 0.05670 -0.04169 0.07105 72 2S -0.04755 -0.06154 0.04275 -0.03166 0.05094 73 16 H 1S -0.06453 -0.06771 -0.11183 -0.12199 -0.12088 74 2S -0.03512 -0.03867 -0.08321 -0.09491 -0.10025 16 17 18 19 20 O O O O O Eigenvalues -- -0.59747 -0.54805 -0.52246 -0.50762 -0.47398 1 1 C 1S -0.00241 0.00922 0.00716 0.01887 -0.00683 2 2S 0.00704 -0.01372 -0.01187 -0.02444 0.01038 3 2PX -0.10853 -0.01167 -0.03366 0.11091 0.06705 4 2PY 0.10458 -0.12067 -0.03675 -0.08802 0.03218 5 2PZ 0.10678 0.10058 0.16545 -0.00010 -0.07404 6 3S -0.01479 -0.00559 -0.00680 -0.03160 0.00461 7 3PX -0.06619 -0.02778 -0.04722 0.08416 0.09601 8 3PY 0.06305 -0.07797 -0.01257 -0.03596 0.00820 9 3PZ 0.08761 0.07939 0.15467 -0.01176 -0.08913 10 2 H 1S 0.05282 0.09131 0.11985 -0.00838 -0.07604 11 2S 0.03582 0.08304 0.10799 0.00976 -0.07829 12 3 H 1S -0.11946 -0.01504 -0.08422 0.06891 0.07068 13 2S -0.10070 -0.00442 -0.06465 0.07367 0.05302 14 4 C 1S -0.01519 -0.01323 -0.01101 -0.00435 -0.01196 15 2S 0.01605 0.00938 0.00462 -0.00022 0.01150 16 2PX 0.02765 -0.10167 0.04586 -0.01941 -0.05890 17 2PY -0.04187 0.09594 0.09513 0.13694 0.03340 18 2PZ 0.11205 -0.08937 -0.08587 -0.02429 0.17315 19 3S 0.05151 0.06326 0.06556 0.02495 0.04922 20 3PX 0.00966 -0.06190 0.04640 -0.01827 -0.05399 21 3PY -0.02312 0.06766 0.07611 0.12094 0.01251 22 3PZ 0.08735 -0.08519 -0.09345 -0.02524 0.19030 23 5 H 1S -0.05652 0.07947 0.10372 0.05884 -0.12060 24 2S -0.04486 0.05978 0.08485 0.05947 -0.11964 25 6 C 1S 0.01536 0.00372 0.02578 0.00620 -0.00651 26 2S -0.01168 -0.00349 -0.02137 -0.00390 0.00964 27 2PX 0.10927 -0.11831 0.06423 0.14885 0.14656 28 2PY 0.10640 -0.15488 0.10231 -0.15573 0.04639 29 2PZ -0.01020 -0.10492 0.05284 0.20231 -0.16025 30 3S -0.06746 -0.03193 -0.09572 -0.02183 0.00261 31 3PX 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-0.00038 66 2PZ 0.00000 0.00000 -0.00010 -0.00021 -0.00008 67 3S -0.00090 -0.00006 -0.00911 -0.00584 -0.00498 68 3PX -0.00199 -0.00014 -0.00684 -0.00213 -0.00931 69 3PY -0.00162 0.00009 -0.00701 -0.00644 -0.00401 70 3PZ 0.00004 -0.00033 -0.00069 -0.00023 0.00040 71 15 H 1S 0.00000 0.00000 -0.00021 -0.00022 -0.00008 72 2S -0.00010 0.00000 -0.00129 0.00058 -0.00053 73 16 H 1S 0.00000 0.00000 0.00003 0.00004 0.00005 74 2S 0.00004 0.00000 0.00071 0.00085 0.00085 46 47 48 49 50 46 3PZ 0.21962 47 10 H 1S 0.02267 0.18218 48 2S 0.02280 0.09130 0.12688 49 11 H 1S 0.07892 -0.00020 -0.00479 0.18094 50 2S 0.08690 -0.00505 -0.01324 0.09508 0.14315 51 12 C 1S -0.00001 0.00000 0.00009 0.00000 0.00021 52 2S -0.00003 -0.00001 -0.00093 -0.00001 -0.00116 53 2PX -0.00012 0.00000 0.00000 -0.00002 -0.00055 54 2PY 0.00009 -0.00011 -0.00421 -0.00007 -0.00310 55 2PZ 0.00044 -0.00001 -0.00033 -0.00001 -0.00082 56 3S 0.00004 -0.00285 -0.01042 -0.00229 -0.01080 57 3PX -0.00019 -0.00001 -0.00003 -0.00114 -0.00097 58 3PY 0.00035 -0.00683 -0.02163 -0.00432 -0.01394 59 3PZ -0.01168 -0.00071 -0.00264 -0.00176 -0.00760 60 13 H 1S -0.00056 0.00000 0.00014 0.00000 -0.00008 61 2S -0.00127 0.00011 0.00193 -0.00013 0.00016 62 14 C 1S 0.00001 0.00000 0.00001 0.00000 0.00000 63 2S -0.00012 0.00000 -0.00012 0.00000 0.00003 64 2PX -0.00031 0.00000 -0.00019 0.00000 0.00013 65 2PY -0.00007 0.00000 -0.00009 0.00000 0.00000 66 2PZ -0.00015 0.00000 0.00000 0.00000 -0.00011 67 3S -0.00078 -0.00021 -0.00042 0.00002 0.00068 68 3PX -0.00107 0.00003 -0.00002 0.00012 0.00190 69 3PY 0.00028 0.00020 0.00279 0.00000 0.00019 70 3PZ -0.00235 0.00000 0.00000 -0.00015 -0.00215 71 15 H 1S -0.00003 0.00000 0.00018 0.00000 0.00001 72 2S 0.00019 0.00014 0.00207 0.00000 0.00008 73 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 74 2S 0.00006 0.00000 0.00005 0.00000 -0.00006 51 52 53 54 55 51 12 C 1S 2.03842 52 2S 0.01931 0.11962 53 2PX 0.00000 0.00000 0.31094 54 2PY 0.00000 0.00000 0.00000 0.28894 55 2PZ 0.00000 0.00000 0.00000 0.00000 0.23087 56 3S -0.07115 0.17492 0.00000 0.00000 0.00000 57 3PX 0.00000 0.00000 0.11100 0.00000 0.00000 58 3PY 0.00000 0.00000 0.00000 0.12518 0.00000 59 3PZ 0.00000 0.00000 0.00000 0.00000 0.12486 60 13 H 1S -0.00129 0.01193 0.01868 0.03191 0.01232 61 2S 0.00039 0.00609 0.01104 0.01904 0.00744 62 14 C 1S 0.00000 -0.00027 -0.00147 -0.00007 -0.00026 63 2S -0.00029 0.00392 0.01518 0.00067 0.00276 64 2PX -0.00145 0.01464 0.03555 0.00451 0.01962 65 2PY -0.00009 0.00089 0.00474 0.00120 -0.00043 66 2PZ -0.00025 0.00261 0.01951 -0.00046 0.00265 67 3S 0.00259 0.00780 0.02910 0.00178 0.00511 68 3PX 0.00074 0.01254 0.00806 0.00409 0.01798 69 3PY 0.00040 0.00035 0.00315 -0.00546 -0.00161 70 3PZ -0.00009 0.00267 0.01831 -0.00140 0.02351 71 15 H 1S 0.00000 -0.00003 -0.00014 0.00000 -0.00004 72 2S 0.00015 -0.00145 -0.00409 -0.00018 -0.00117 73 16 H 1S 0.00000 -0.00003 -0.00011 -0.00005 -0.00001 74 2S 0.00028 -0.00176 -0.00338 -0.00129 -0.00034 56 57 58 59 60 56 3S 0.67895 57 3PX 0.00000 0.17133 58 3PY 0.00000 0.00000 0.22665 59 3PZ 0.00000 0.00000 0.00000 0.25673 60 13 H 1S 0.06232 0.02603 0.04953 0.01800 0.18530 61 2S 0.03718 0.02362 0.04459 0.01615 0.07990 62 14 C 1S 0.00159 0.00037 0.00026 -0.00007 0.00000 63 2S 0.01187 0.01647 -0.00043 0.00361 -0.00004 64 2PX 0.03759 0.01025 0.00172 0.02039 -0.00015 65 2PY 0.00236 0.00375 -0.00314 -0.00133 0.00000 66 2PZ 0.00617 0.01957 -0.00160 0.02249 -0.00004 67 3S -0.03970 0.01995 -0.00052 0.00481 -0.00255 68 3PX 0.03032 -0.00022 0.00384 0.03172 -0.00355 69 3PY 0.00024 0.00415 -0.03265 -0.00406 -0.00134 70 3PZ 0.00530 0.03167 -0.00375 0.08852 -0.00159 71 15 H 1S -0.00286 -0.00527 -0.00116 -0.00204 0.00000 72 2S -0.01061 -0.01633 -0.00345 -0.00617 0.00016 73 16 H 1S -0.00340 -0.00314 -0.00396 -0.00007 0.00000 74 2S -0.01480 -0.01028 -0.00877 -0.00066 -0.00036 61 62 63 64 65 61 2S 0.09678 62 14 C 1S 0.00021 2.03586 63 2S -0.00158 0.01843 0.12015 64 2PX -0.00342 0.00000 0.00000 0.30560 65 2PY -0.00014 0.00000 0.00000 0.00000 0.28710 66 2PZ -0.00098 0.00000 0.00000 0.00000 0.00000 67 3S -0.00781 -0.06635 0.17012 0.00000 0.00000 68 3PX -0.00870 0.00000 0.00000 0.09869 0.00000 69 3PY -0.00333 0.00000 0.00000 0.00000 0.13014 70 3PZ -0.00396 0.00000 0.00000 0.00000 0.00000 71 15 H 1S 0.00013 -0.00128 0.01187 0.01973 0.02990 72 2S 0.00191 0.00055 0.00691 0.01375 0.01883 73 16 H 1S -0.00045 -0.00129 0.01206 0.00952 0.05307 74 2S -0.00113 0.00068 0.00673 0.00713 0.03393 66 67 68 69 70 66 2PZ 0.23756 67 3S 0.00000 0.62595 68 3PX 0.00000 0.00000 0.13417 69 3PY 0.00000 0.00000 0.00000 0.22916 70 3PZ 0.12779 0.00000 0.00000 0.00000 0.26254 71 15 H 1S 0.01264 0.06317 0.02065 0.04759 0.01602 72 2S 0.00852 0.04779 0.02016 0.04714 0.01587 73 16 H 1S 0.00017 0.06304 0.00875 0.07519 0.00055 74 2S 0.00005 0.04650 0.00898 0.07121 0.00050 71 72 73 74 71 15 H 1S 0.18552 72 2S 0.08797 0.11110 73 16 H 1S -0.00017 -0.00464 0.18604 74 2S -0.00436 -0.01280 0.08685 0.10810 Gross orbital populations: 1 1 1 C 1S 1.98722 2 2S 0.39640 3 2PX 0.49577 4 2PY 0.56371 5 2PZ 0.54182 6 3S 0.95073 7 3PX 0.53580 8 3PY 0.39825 9 3PZ 0.54886 10 2 H 1S 0.47690 11 2S 0.31466 12 3 H 1S 0.47797 13 2S 0.31186 14 4 C 1S 1.98806 15 2S 0.39434 16 2PX 0.48809 17 2PY 0.56521 18 2PZ 0.53858 19 3S 0.91241 20 3PX 0.44157 21 3PY 0.37109 22 3PZ 0.51081 23 5 H 1S 0.47840 24 2S 0.30205 25 6 C 1S 1.98937 26 2S 0.34538 27 2PX 0.52370 28 2PY 0.55091 29 2PZ 0.54033 30 3S 1.13553 31 3PX 0.35281 32 3PY 0.52047 33 3PZ 0.49537 34 7 H 1S 0.47053 35 2S 0.30652 36 8 H 1S 0.47193 37 2S 0.30380 38 9 C 1S 1.98937 39 2S 0.34525 40 2PX 0.53168 41 2PY 0.53889 42 2PZ 0.54404 43 3S 1.13613 44 3PX 0.40741 45 3PY 0.42740 46 3PZ 0.53855 47 10 H 1S 0.47311 48 2S 0.30822 49 11 H 1S 0.46994 50 2S 0.31174 51 12 C 1S 1.98803 52 2S 0.39516 53 2PX 0.59467 54 2PY 0.55575 55 2PZ 0.44262 56 3S 0.90954 57 3PX 0.35985 58 3PY 0.41774 59 3PZ 0.54045 60 13 H 1S 0.47752 61 2S 0.28795 62 14 C 1S 1.98720 63 2S 0.39592 64 2PX 0.58807 65 2PY 0.55798 66 2PZ 0.45573 67 3S 0.94889 68 3PX 0.36703 69 3PY 0.54407 70 3PZ 0.57693 71 15 H 1S 0.47749 72 2S 0.32094 73 16 H 1S 0.47805 74 2S 0.31347 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195650 0.399409 0.395995 0.541979 -0.041056 -0.078902 2 H 0.399409 0.464954 -0.021369 -0.054380 0.002299 -0.001786 3 H 0.395995 -0.021369 0.466345 -0.051579 -0.002096 0.002579 4 C 0.541979 -0.054380 -0.051579 5.288891 0.397756 0.270163 5 H -0.041056 0.002299 -0.002096 0.397756 0.460403 -0.040630 6 C -0.078902 -0.001786 0.002579 0.270163 -0.040630 5.455989 7 H 0.001059 0.000055 -0.000063 -0.048692 -0.000654 0.386854 8 H 0.001850 0.002248 0.000054 -0.048855 0.002209 0.388732 9 C 0.000616 0.000001 -0.000071 -0.091483 0.000037 0.248833 10 H -0.000048 0.000000 0.000001 0.003526 -0.000037 -0.037515 11 H 0.000181 0.000006 0.000000 -0.001456 0.001979 -0.048722 12 C 0.000110 0.000066 0.000002 -0.000163 0.000154 -0.090474 13 H 0.001673 0.000050 0.000035 0.004259 0.000078 -0.001726 14 C 0.000054 0.000004 0.000000 0.000198 0.000000 0.000540 15 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000013 16 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000070 7 8 9 10 11 12 1 C 0.001059 0.001850 0.000616 -0.000048 0.000181 0.000110 2 H 0.000055 0.002248 0.000001 0.000000 0.000006 0.000066 3 H -0.000063 0.000054 -0.000071 0.000001 0.000000 0.000002 4 C -0.048692 -0.048855 -0.091483 0.003526 -0.001456 -0.000163 5 H -0.000654 0.002209 0.000037 -0.000037 0.001979 0.000154 6 C 0.386854 0.388732 0.248833 -0.037515 -0.048722 -0.090474 7 H 0.503824 -0.021918 -0.044840 -0.002194 -0.000457 0.004086 8 H -0.021918 0.489416 -0.041347 -0.000744 0.003158 -0.000315 9 C -0.044840 -0.041347 5.462641 0.393966 0.383749 0.265665 10 H -0.002194 -0.000744 0.393966 0.491675 -0.023283 -0.050610 11 H -0.000457 0.003158 0.383749 -0.023283 0.514252 -0.048363 12 C 0.004086 -0.000315 0.265665 -0.050610 -0.048363 5.290700 13 H 0.000020 0.000339 -0.039530 0.002173 -0.000048 0.394987 14 C -0.000026 0.000863 -0.080358 0.001973 0.000664 0.544567 15 H -0.000001 0.000046 -0.001840 0.002396 0.000083 -0.054819 16 H 0.000001 -0.000011 0.002671 0.000058 -0.000066 -0.051774 13 14 15 16 1 C 0.001673 0.000054 0.000000 0.000000 2 H 0.000050 0.000004 0.000000 0.000000 3 H 0.000035 0.000000 0.000000 0.000000 4 C 0.004259 0.000198 -0.000001 0.000001 5 H 0.000078 0.000000 0.000000 0.000000 6 C -0.001726 0.000540 0.000013 -0.000070 7 H 0.000020 -0.000026 -0.000001 0.000001 8 H 0.000339 0.000863 0.000046 -0.000011 9 C -0.039530 -0.080358 -0.001840 0.002671 10 H 0.002173 0.001973 0.002396 0.000058 11 H -0.000048 0.000664 0.000083 -0.000066 12 C 0.394987 0.544567 -0.054819 -0.051774 13 H 0.441881 -0.038970 0.002189 -0.001941 14 C -0.038970 5.195733 0.399797 0.396778 15 H 0.002189 0.399797 0.472544 -0.021971 16 H -0.001941 0.396778 -0.021971 0.467842 Mulliken charges: 1 1 C -0.418569 2 H 0.208444 3 H 0.210167 4 C -0.210163 5 H 0.219559 6 C -0.453878 7 H 0.222946 8 H 0.224275 9 C -0.458709 10 H 0.218663 11 H 0.218323 12 C -0.203819 13 H 0.234532 14 C -0.421818 15 H 0.201566 16 H 0.208482 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000042 4 C 0.009395 6 C -0.006657 9 C -0.021724 12 C 0.030714 14 C -0.011770 APT charges: 1 1 C -0.136702 2 H 0.039313 3 H 0.033865 4 C 0.018952 5 H 0.013690 6 C 0.086278 7 H -0.042535 8 H -0.016438 9 C 0.099770 10 H -0.034450 11 H -0.025656 12 C 0.001392 13 H 0.031135 14 C -0.131014 15 H 0.032006 16 H 0.030394 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063523 4 C 0.032642 6 C 0.027305 9 C 0.039664 12 C 0.032527 14 C -0.068614 Electronic spatial extent (au): = 772.0587 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1587 Y= 0.2968 Z= -0.0516 Tot= 0.3406 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0490 YY= -37.4381 ZZ= -39.2188 XY= -0.8899 XZ= -2.1011 YZ= -0.1633 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1470 YY= 1.4638 ZZ= -0.3169 XY= -0.8899 XZ= -2.1011 YZ= -0.1633 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.7487 YYY= -0.4722 ZZZ= -0.0855 XYY= -0.1315 XXY= -4.9277 XXZ= 1.0528 XZZ= 4.0061 YZZ= 0.8153 YYZ= 0.1328 XYZ= -1.8106 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.8792 YYYY= -212.8735 ZZZZ= -90.0068 XXXY= -11.2228 XXXZ= -30.2891 YYYX= 2.8077 YYYZ= 1.4234 ZZZX= -2.5795 ZZZY= -2.9709 XXYY= -148.5355 XXZZ= -145.8831 YYZZ= -50.9558 XXYZ= 1.3002 YYXZ= 0.0233 ZZXY= -3.3534 N-N= 2.176634316312D+02 E-N=-9.735436729200D+02 KE= 2.312810918925D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -11.173525 15.872995 2 O -11.168577 15.880964 3 O -11.168304 15.880223 4 O -11.167809 15.872272 5 O -11.158774 15.869268 6 O -11.154120 15.869261 7 O -1.099761 1.392138 8 O -1.049934 1.537622 9 O -0.977082 1.495080 10 O -0.865533 1.420428 11 O -0.766296 1.214913 12 O -0.747847 1.161840 13 O -0.652854 0.992477 14 O -0.637195 1.033484 15 O -0.600477 1.129466 16 O -0.597471 1.088782 17 O -0.548046 1.120930 18 O -0.522464 1.167977 19 O -0.507618 1.167713 20 O -0.473982 1.168044 21 O -0.464776 1.210688 22 O -0.369903 1.023359 23 O -0.352454 1.070621 24 V 0.184229 1.164692 25 V 0.196285 1.144932 26 V 0.291512 0.937864 27 V 0.300986 0.903322 28 V 0.306269 0.952083 29 V 0.309559 0.888998 30 V 0.332915 1.063521 31 V 0.358075 0.996811 32 V 0.363826 1.049133 33 V 0.375916 1.044207 34 V 0.381152 1.282848 35 V 0.389406 1.254234 36 V 0.435529 1.557190 37 V 0.505249 1.475367 38 V 0.525393 1.496672 39 V 0.598315 1.336238 40 V 0.606006 1.374842 41 V 0.866765 1.999350 42 V 0.874301 2.092890 43 V 0.942768 2.021504 44 V 0.950101 1.993946 45 V 0.969700 2.514870 46 V 1.013032 2.744516 47 V 1.026997 2.893337 48 V 1.040797 2.743014 49 V 1.086769 2.705622 50 V 1.103655 2.721925 51 V 1.115738 2.726387 52 V 1.119963 2.553696 53 V 1.140735 2.575564 54 V 1.172237 2.641707 55 V 1.194782 2.911921 56 V 1.295760 3.224459 57 V 1.315521 3.133743 58 V 1.347918 3.170857 59 V 1.349715 3.176919 60 V 1.383747 3.104364 61 V 1.400063 3.197848 62 V 1.403214 3.374542 63 V 1.436194 3.179452 64 V 1.446934 3.209228 65 V 1.537430 2.715455 66 V 1.596584 2.666529 67 V 1.638769 2.754045 68 V 1.660240 2.897828 69 V 1.739248 2.878476 70 V 1.770613 3.048969 71 V 2.013224 3.412472 72 V 2.081559 3.362455 73 V 2.330058 3.448029 74 V 2.484213 3.442428 Total kinetic energy from orbitals= 2.312810918925D+02 Exact polarizability: 68.890 -5.318 58.966 -9.048 -4.002 42.499 Approx polarizability: 51.613 -4.507 51.026 -8.481 -4.411 39.059 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 --- -1.9859 -1.3374 -0.0004 -0.0004 0.0002 1.5113 Low frequencies --- 74.5386 104.9713 130.5313 Diagonal vibrational polarizability: 3.2406692 1.3619371 2.8289579 Diagonal vibrational hyperpolarizability: 57.9769031 -10.6624487 9.7407479 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 -- 74.5386 104.9713 130.5313 Red. masses -- 2.7444 2.1177 2.2080 Frc consts -- 0.0090 0.0137 0.0222 IR Inten -- 0.0184 0.0504 0.0856 Raman Activ -- 13.1456 6.6524 3.8182 Depolar (P) -- 0.7376 0.7463 0.7449 Depolar (U) -- 0.8490 0.8547 0.8538 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.09 -0.02 0.15 0.05 0.10 0.08 0.03 -0.04 2 1 0.38 0.14 0.05 0.37 0.22 0.23 -0.04 -0.17 -0.16 3 1 0.21 0.13 -0.06 0.13 0.03 0.09 0.21 0.19 -0.02 4 6 0.02 -0.02 -0.05 -0.07 -0.12 -0.04 0.08 0.07 0.08 5 1 -0.14 -0.07 -0.11 -0.28 -0.28 -0.17 0.22 0.27 0.19 6 6 0.02 -0.06 0.01 -0.02 -0.07 -0.02 -0.08 -0.11 0.05 7 1 0.01 -0.06 0.01 0.06 -0.10 0.00 -0.15 -0.11 0.25 8 1 0.08 -0.08 0.01 -0.02 -0.08 -0.02 -0.20 -0.27 -0.04 9 6 0.00 -0.07 0.06 -0.04 0.06 0.03 0.02 -0.06 -0.14 10 1 0.03 -0.02 0.03 0.00 0.01 0.15 0.02 0.03 -0.28 11 1 -0.02 -0.13 0.03 -0.06 0.19 0.07 0.17 -0.16 -0.15 12 6 -0.06 -0.05 0.13 -0.07 0.08 -0.13 -0.09 -0.01 -0.08 13 1 0.02 -0.15 0.39 -0.17 0.17 -0.40 -0.21 -0.06 -0.16 14 6 -0.20 0.10 -0.12 0.03 -0.01 0.05 -0.02 0.09 0.13 15 1 -0.28 0.22 -0.39 0.14 -0.10 0.32 0.12 0.14 0.22 16 1 -0.25 0.12 -0.08 0.01 0.01 -0.07 -0.11 0.12 0.21 4 5 6 A A A Frequencies -- 290.7346 381.5108 447.0241 Red. masses -- 2.0314 1.9933 1.9662 Frc consts -- 0.1012 0.1709 0.2315 IR Inten -- 0.1906 3.6216 0.7317 Raman Activ -- 3.0687 8.9672 3.4568 Depolar (P) -- 0.7092 0.6858 0.1198 Depolar (U) -- 0.8299 0.8136 0.2140 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.06 -0.05 0.04 -0.02 -0.10 0.09 0.07 2 1 -0.27 -0.04 -0.03 0.16 0.15 0.08 -0.33 0.26 0.09 3 1 0.11 -0.04 0.22 -0.25 -0.08 -0.17 0.01 -0.05 0.32 4 6 0.17 0.05 -0.02 -0.07 0.04 0.02 0.00 0.04 -0.14 5 1 0.42 0.12 0.07 -0.30 -0.08 -0.09 0.07 0.05 -0.12 6 6 0.09 0.04 -0.10 0.04 0.08 0.08 -0.02 -0.13 -0.03 7 1 0.01 0.08 -0.22 -0.05 0.14 -0.11 -0.05 -0.17 0.29 8 1 0.21 0.13 -0.04 0.13 0.21 0.15 -0.01 -0.43 -0.16 9 6 -0.04 -0.05 0.09 0.07 -0.15 0.04 -0.01 -0.03 0.05 10 1 0.03 -0.13 0.29 -0.03 -0.20 -0.02 -0.02 -0.16 0.22 11 1 -0.23 0.09 0.11 0.10 -0.12 0.06 -0.12 0.15 0.10 12 6 -0.11 -0.02 -0.04 0.03 -0.13 -0.09 0.09 -0.05 -0.01 13 1 -0.24 0.03 -0.28 -0.17 -0.15 -0.30 0.11 -0.08 0.08 14 6 -0.10 -0.02 0.00 0.01 0.09 -0.01 0.07 0.08 0.00 15 1 0.02 -0.08 0.24 0.30 0.21 0.18 0.14 0.22 -0.12 16 1 -0.20 0.03 -0.20 -0.30 0.24 -0.10 -0.04 0.12 0.14 7 8 9 A A A Frequencies -- 505.5107 678.9689 761.5642 Red. masses -- 1.8144 1.4510 1.4997 Frc consts -- 0.2732 0.3941 0.5125 IR Inten -- 0.5888 6.3312 19.9957 Raman Activ -- 4.3181 8.3057 10.2275 Depolar (P) -- 0.7498 0.5487 0.7500 Depolar (U) -- 0.8570 0.7086 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.06 0.02 0.00 -0.03 0.00 -0.02 0.04 0.00 2 1 -0.07 0.31 0.14 0.24 0.17 0.15 -0.22 -0.06 -0.10 3 1 -0.22 -0.19 0.07 -0.36 -0.33 -0.20 0.26 0.23 0.18 4 6 0.02 0.06 -0.08 0.11 0.05 0.03 -0.09 -0.03 -0.03 5 1 -0.13 -0.04 -0.16 -0.12 -0.15 -0.11 0.03 0.14 0.07 6 6 0.09 -0.03 0.06 0.04 0.02 0.03 0.06 -0.02 0.05 7 1 0.04 -0.04 0.24 -0.08 0.05 0.17 0.11 0.00 -0.28 8 1 0.10 -0.22 -0.02 -0.01 -0.10 -0.03 0.24 0.22 0.18 9 6 0.12 -0.01 -0.03 -0.04 0.02 -0.03 0.07 -0.02 0.04 10 1 0.17 0.22 -0.29 -0.03 -0.11 0.16 0.07 -0.01 0.02 11 1 0.32 -0.27 -0.09 -0.10 0.25 0.05 0.25 0.08 0.10 12 6 -0.08 0.05 0.04 -0.06 -0.02 -0.10 -0.07 0.01 -0.12 13 1 -0.14 0.07 -0.08 0.05 -0.10 0.17 0.03 -0.09 0.15 14 6 -0.07 -0.09 0.00 -0.02 -0.02 0.02 -0.02 -0.02 0.02 15 1 -0.17 -0.27 0.15 -0.12 0.08 -0.25 -0.16 0.05 -0.26 16 1 0.05 -0.13 -0.21 0.13 -0.10 0.45 0.20 -0.14 0.47 10 11 12 A A A Frequencies -- 885.7823 902.8724 1040.6640 Red. masses -- 2.2946 2.0442 1.7111 Frc consts -- 1.0608 0.9818 1.0918 IR Inten -- 1.9202 1.8002 2.6262 Raman Activ -- 14.8648 2.6042 1.9670 Depolar (P) -- 0.1873 0.6497 0.7466 Depolar (U) -- 0.3155 0.7877 0.8549 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.05 0.01 -0.04 0.03 0.02 -0.04 0.05 0.03 2 1 0.19 -0.04 0.03 0.07 -0.19 -0.06 0.14 -0.08 0.01 3 1 -0.26 0.09 -0.28 0.07 0.32 -0.10 -0.24 0.11 -0.26 4 6 -0.03 0.07 0.13 -0.10 -0.01 0.06 -0.01 0.04 0.07 5 1 -0.12 0.00 0.07 0.00 -0.02 0.09 0.02 0.01 0.07 6 6 -0.04 -0.14 -0.15 0.10 0.05 -0.06 0.09 -0.13 -0.06 7 1 -0.21 -0.05 -0.33 0.30 -0.07 0.32 0.16 -0.13 -0.22 8 1 -0.06 0.07 -0.07 -0.20 -0.21 -0.21 0.25 -0.01 0.01 9 6 0.12 -0.13 0.00 0.13 0.12 -0.08 -0.10 0.07 0.04 10 1 0.33 -0.18 0.36 0.16 -0.11 0.28 0.04 0.35 -0.18 11 1 -0.13 0.11 0.05 -0.23 0.36 -0.05 0.09 -0.23 -0.05 12 6 0.00 0.12 0.03 -0.01 -0.12 0.01 0.00 -0.02 -0.01 13 1 -0.07 0.03 0.07 -0.11 -0.19 -0.02 0.23 0.19 -0.06 14 6 0.03 0.04 0.00 -0.07 -0.06 0.02 0.01 -0.06 -0.02 15 1 -0.21 -0.16 0.01 0.01 0.00 0.04 0.31 0.23 -0.06 16 1 0.31 -0.08 -0.11 -0.24 0.01 -0.02 -0.33 0.08 0.18 13 14 15 A A A Frequencies -- 1065.7817 1082.5937 1110.5565 Red. masses -- 1.7250 1.9970 1.2484 Frc consts -- 1.1545 1.3790 0.9072 IR Inten -- 4.3576 8.7898 92.7295 Raman Activ -- 4.7652 10.7234 1.4191 Depolar (P) -- 0.7454 0.4815 0.7124 Depolar (U) -- 0.8541 0.6500 0.8320 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 0.04 0.00 0.02 -0.04 -0.02 -0.02 -0.02 2 1 0.19 -0.26 -0.03 -0.17 0.27 0.03 0.13 0.17 0.10 3 1 0.08 0.39 -0.13 0.02 -0.16 0.16 0.09 0.02 0.08 4 6 -0.04 -0.01 0.00 -0.02 0.01 0.03 0.00 0.00 0.01 5 1 0.14 -0.19 -0.02 -0.20 0.29 0.11 0.03 0.10 0.06 6 6 0.14 0.06 0.00 0.14 -0.10 0.10 0.01 -0.01 0.01 7 1 0.08 0.03 0.33 0.28 -0.10 -0.24 0.03 -0.02 -0.04 8 1 0.21 -0.31 -0.15 0.06 0.21 0.23 -0.02 0.03 0.02 9 6 -0.12 -0.12 0.00 -0.12 0.00 -0.16 0.00 0.01 -0.02 10 1 -0.21 -0.12 -0.13 -0.13 -0.20 0.11 -0.01 -0.01 0.01 11 1 -0.16 -0.25 -0.06 -0.30 0.19 -0.12 -0.05 0.03 -0.01 12 6 0.00 0.06 -0.01 0.02 0.01 0.04 0.01 -0.01 0.02 13 1 -0.07 0.03 -0.02 -0.07 -0.05 0.03 0.12 -0.07 0.26 14 6 0.03 0.06 -0.02 0.02 0.03 0.03 -0.06 0.03 -0.12 15 1 -0.13 -0.10 0.02 -0.13 -0.08 0.00 0.32 -0.19 0.69 16 1 0.33 -0.06 0.02 0.04 0.05 -0.37 0.19 -0.10 0.38 16 17 18 A A A Frequencies -- 1113.8751 1166.5124 1168.5853 Red. masses -- 1.2461 1.1669 1.2073 Frc consts -- 0.9109 0.9355 0.9714 IR Inten -- 58.5909 1.0016 3.3638 Raman Activ -- 1.9845 5.5932 2.6081 Depolar (P) -- 0.7393 0.7323 0.6815 Depolar (U) -- 0.8501 0.8454 0.8106 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.08 -0.06 0.04 0.02 0.00 0.04 0.04 0.04 2 1 0.57 0.43 0.33 0.02 0.14 0.05 0.16 0.02 0.06 3 1 0.32 0.24 0.19 -0.17 -0.22 -0.05 -0.36 -0.19 -0.25 4 6 0.01 0.01 0.00 -0.05 -0.03 -0.01 -0.06 -0.05 -0.05 5 1 0.22 0.16 0.12 0.22 0.28 0.19 0.55 0.30 0.26 6 6 -0.01 0.00 -0.01 0.01 0.01 0.00 -0.01 0.01 0.00 7 1 -0.04 0.01 -0.02 0.10 -0.02 0.02 0.05 -0.01 -0.01 8 1 -0.02 0.00 -0.01 -0.13 0.01 -0.02 0.05 -0.03 -0.01 9 6 0.01 0.00 0.01 0.00 -0.01 0.01 0.01 0.01 0.01 10 1 0.03 0.03 0.00 0.04 0.01 0.03 -0.10 -0.04 -0.06 11 1 0.03 -0.01 0.01 -0.11 -0.11 -0.05 0.11 0.06 0.05 12 6 -0.01 0.00 -0.01 0.03 -0.01 0.07 -0.02 -0.01 -0.05 13 1 0.00 0.03 -0.05 -0.26 0.16 -0.57 0.08 -0.16 0.33 14 6 0.02 -0.02 0.03 -0.02 0.01 -0.05 0.01 0.01 0.03 15 1 -0.06 0.07 -0.19 -0.06 0.06 -0.18 -0.05 -0.08 0.10 16 1 -0.09 0.04 -0.10 0.18 -0.10 0.40 -0.01 0.04 -0.26 19 20 21 A A A Frequencies -- 1222.3579 1269.0941 1373.4265 Red. masses -- 1.5114 1.7417 1.3084 Frc consts -- 1.3306 1.6528 1.4542 IR Inten -- 2.9768 4.0900 0.5412 Raman Activ -- 0.7556 5.7470 13.1130 Depolar (P) -- 0.5353 0.3198 0.5707 Depolar (U) -- 0.6973 0.4846 0.7267 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 -0.04 -0.02 0.01 0.05 0.05 -0.03 -0.04 2 1 -0.18 0.16 -0.01 0.14 -0.21 -0.02 -0.10 0.11 0.00 3 1 0.05 -0.21 0.15 -0.05 0.18 -0.14 0.08 -0.21 0.16 4 6 -0.06 -0.02 0.04 0.00 -0.03 -0.10 -0.08 0.00 0.08 5 1 -0.12 0.21 0.12 0.29 -0.12 -0.06 -0.08 0.10 0.12 6 6 0.05 0.07 -0.02 0.00 0.00 0.12 0.03 0.02 -0.07 7 1 0.03 0.04 0.20 -0.39 0.15 -0.07 -0.43 0.16 0.08 8 1 -0.29 -0.06 -0.13 0.13 0.06 0.17 0.52 -0.30 -0.14 9 6 0.01 -0.10 0.02 0.01 -0.05 -0.13 -0.03 0.00 -0.03 10 1 0.23 0.04 0.11 0.14 -0.17 0.22 -0.05 -0.03 -0.02 11 1 -0.31 -0.28 -0.10 -0.05 0.28 -0.01 0.37 0.28 0.14 12 6 -0.05 0.10 -0.05 0.00 0.09 0.07 0.02 0.00 0.03 13 1 0.33 0.21 0.24 0.14 0.28 -0.08 -0.01 0.03 -0.05 14 6 0.02 -0.06 0.01 -0.02 -0.07 -0.02 -0.01 -0.01 0.00 15 1 0.23 0.16 -0.05 0.25 0.16 -0.02 0.01 0.00 0.02 16 1 -0.25 0.06 0.02 -0.31 0.04 0.14 -0.06 0.01 0.00 22 23 24 A A A Frequencies -- 1401.1296 1462.3836 1466.1071 Red. masses -- 1.2352 1.2499 1.2666 Frc consts -- 1.4287 1.5749 1.6041 IR Inten -- 0.8830 0.2943 0.4511 Raman Activ -- 16.5948 30.9551 30.9892 Depolar (P) -- 0.6679 0.7499 0.2448 Depolar (U) -- 0.8009 0.8571 0.3933 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 0.00 -0.06 0.07 0.01 0.04 -0.06 2 1 0.01 -0.06 -0.01 0.21 -0.29 0.03 -0.15 0.22 -0.02 3 1 0.02 0.01 0.01 0.00 -0.03 0.03 0.01 -0.02 0.01 4 6 -0.02 -0.01 -0.03 0.01 0.03 -0.06 -0.02 -0.02 0.05 5 1 0.02 0.04 0.01 -0.40 0.53 0.04 0.31 -0.40 -0.02 6 6 0.04 -0.01 0.04 -0.02 0.00 -0.01 -0.02 0.00 0.01 7 1 -0.49 0.18 0.01 -0.06 0.02 -0.01 0.02 -0.02 0.01 8 1 -0.02 0.03 0.05 0.24 -0.06 0.00 0.10 0.00 0.03 9 6 -0.05 0.04 0.00 0.04 0.03 0.01 0.00 0.01 0.00 10 1 0.55 0.46 0.19 -0.11 -0.04 -0.07 0.05 0.06 0.02 11 1 -0.17 -0.16 -0.10 -0.23 -0.09 -0.08 -0.09 -0.05 -0.03 12 6 0.00 -0.09 -0.03 -0.03 0.04 0.01 -0.04 0.05 0.03 13 1 -0.03 -0.13 0.01 -0.35 -0.26 0.11 -0.54 -0.40 0.17 14 6 0.02 0.05 0.00 0.04 -0.03 -0.03 0.07 -0.05 -0.05 15 1 -0.07 -0.06 0.03 0.18 0.11 -0.07 0.31 0.18 -0.10 16 1 0.20 -0.02 -0.11 -0.02 0.00 0.02 0.01 -0.01 -0.01 25 26 27 A A A Frequencies -- 1479.2704 1506.8880 1613.5517 Red. masses -- 1.2491 1.3152 1.1752 Frc consts -- 1.6104 1.7596 1.8027 IR Inten -- 1.2616 3.5061 2.8630 Raman Activ -- 5.9734 3.0809 15.9782 Depolar (P) -- 0.6386 0.7500 0.2886 Depolar (U) -- 0.7794 0.8571 0.4479 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.02 0.00 0.01 -0.02 0.00 -0.02 0.02 2 1 0.00 0.04 0.00 -0.09 0.10 -0.01 -0.34 0.38 0.10 3 1 0.01 -0.10 0.06 0.01 0.04 -0.02 -0.07 0.41 -0.42 4 6 -0.02 0.01 0.03 -0.02 -0.02 0.02 0.06 -0.08 0.00 5 1 0.12 -0.14 0.00 0.08 -0.09 0.02 -0.16 0.18 0.06 6 6 -0.10 0.01 0.03 0.08 -0.06 0.00 -0.02 0.01 -0.02 7 1 0.18 -0.08 0.02 -0.57 0.17 -0.08 -0.07 0.01 0.17 8 1 0.68 -0.12 0.09 -0.17 0.06 0.01 0.14 0.07 0.04 9 6 0.07 0.03 -0.02 0.08 0.08 0.05 0.02 -0.01 0.00 10 1 0.05 -0.03 0.04 -0.48 -0.24 -0.23 -0.03 0.05 -0.13 11 1 -0.49 -0.20 -0.20 -0.33 -0.20 -0.13 -0.08 0.15 0.03 12 6 0.00 -0.02 -0.03 0.02 0.01 -0.02 -0.04 -0.03 0.02 13 1 0.22 0.14 -0.05 0.03 0.00 -0.01 0.09 0.10 -0.03 14 6 -0.02 0.02 0.02 -0.02 0.00 0.01 -0.01 0.01 0.01 15 1 -0.12 -0.06 0.02 -0.12 -0.08 0.01 0.19 0.19 -0.04 16 1 0.02 0.00 0.01 -0.11 0.02 0.08 0.26 -0.09 -0.15 28 29 30 A A A Frequencies -- 1618.3191 1648.5146 1649.5428 Red. masses -- 1.1854 1.0901 1.0987 Frc consts -- 1.8291 1.7455 1.7614 IR Inten -- 2.1607 14.1288 4.4109 Raman Activ -- 17.2143 18.5071 6.5535 Depolar (P) -- 0.7046 0.7415 0.6469 Depolar (U) -- 0.8267 0.8515 0.7856 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 2 1 -0.19 0.21 0.06 0.02 -0.02 0.00 0.10 -0.10 -0.03 3 1 -0.04 0.23 -0.23 0.00 -0.02 0.02 0.01 -0.11 0.11 4 6 0.03 -0.04 0.00 -0.01 0.00 -0.01 -0.02 0.01 0.00 5 1 -0.09 0.10 0.03 0.00 0.01 0.00 0.05 -0.04 0.00 6 6 -0.02 0.01 -0.01 0.00 -0.02 -0.05 0.01 -0.04 -0.05 7 1 0.03 -0.01 0.10 -0.06 -0.05 0.41 -0.04 -0.09 0.53 8 1 0.11 0.02 0.02 0.10 0.38 0.16 0.08 0.51 0.21 9 6 -0.03 -0.01 -0.01 -0.02 0.06 -0.02 0.00 -0.05 0.01 10 1 0.14 0.04 0.14 -0.05 -0.34 0.44 0.02 0.23 -0.33 11 1 0.06 -0.12 -0.03 0.33 -0.42 -0.12 -0.20 0.33 0.10 12 6 0.08 0.05 -0.03 -0.02 0.00 0.00 0.01 0.01 0.00 13 1 -0.17 -0.19 0.04 0.03 0.03 0.01 -0.02 -0.01 -0.01 14 6 0.02 -0.01 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 15 1 -0.37 -0.37 0.08 0.08 0.07 -0.01 -0.07 -0.06 0.01 16 1 -0.49 0.18 0.28 0.09 -0.03 -0.06 -0.08 0.03 0.05 31 32 33 A A A Frequencies -- 1855.3466 1856.2276 3187.2280 Red. masses -- 4.0188 4.0193 1.0634 Frc consts -- 8.1508 8.1596 6.3646 IR Inten -- 6.9595 7.0143 22.0614 Raman Activ -- 23.2159 24.5278 57.4929 Depolar (P) -- 0.1498 0.1558 0.5125 Depolar (U) -- 0.2605 0.2696 0.6777 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 0.30 -0.10 0.00 -0.01 0.00 0.00 0.00 0.00 2 1 0.36 -0.26 -0.28 -0.01 0.01 0.01 0.00 0.00 0.00 3 1 -0.12 -0.16 0.43 0.00 0.00 -0.01 0.00 0.00 0.00 4 6 0.20 -0.32 0.07 0.00 0.01 0.00 0.00 0.00 0.00 5 1 -0.28 0.20 0.23 0.01 -0.01 -0.01 0.00 0.00 0.00 6 6 -0.03 0.04 -0.01 -0.01 -0.01 0.00 -0.01 -0.03 -0.01 7 1 -0.12 0.06 0.06 0.01 -0.01 0.01 0.14 0.42 0.05 8 1 0.12 -0.09 -0.04 0.02 0.01 0.01 -0.01 -0.04 0.06 9 6 -0.01 0.01 0.00 -0.04 -0.02 0.01 -0.01 0.04 -0.04 10 1 0.00 0.00 0.03 0.12 0.12 0.00 0.24 -0.25 -0.20 11 1 0.02 -0.02 -0.01 -0.07 -0.10 -0.03 -0.13 -0.26 0.74 12 6 0.01 0.00 0.00 0.33 0.13 -0.13 0.00 0.00 0.00 13 1 0.00 -0.01 0.00 -0.16 -0.38 -0.02 0.01 0.00 0.00 14 6 -0.01 0.00 0.00 -0.32 -0.09 0.13 0.00 0.00 0.00 15 1 0.00 0.01 0.00 0.21 0.49 0.02 -0.01 0.01 0.01 16 1 0.01 -0.01 -0.01 0.25 -0.36 -0.20 0.00 -0.01 0.00 34 35 36 A A A Frequencies -- 3196.1336 3237.5567 3251.0069 Red. masses -- 1.0640 1.0966 1.0978 Frc consts -- 6.4041 6.7724 6.8360 IR Inten -- 32.0821 23.0633 19.7107 Raman Activ -- 146.0272 98.3433 33.6707 Depolar (P) -- 0.1224 0.5736 0.6043 Depolar (U) -- 0.2181 0.7290 0.7534 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 0.01 -0.03 3 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.02 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 5 1 0.00 -0.01 0.02 -0.01 -0.02 0.04 0.04 0.07 -0.15 6 6 -0.02 -0.05 -0.04 -0.01 -0.03 0.02 0.02 0.05 -0.06 7 1 0.25 0.74 0.08 0.09 0.25 0.04 -0.10 -0.29 -0.05 8 1 -0.06 -0.18 0.37 0.04 0.11 -0.25 -0.11 -0.34 0.77 9 6 0.00 -0.02 0.03 0.05 -0.04 -0.06 0.02 -0.01 -0.03 10 1 -0.03 0.03 0.03 -0.53 0.56 0.40 -0.18 0.18 0.13 11 1 0.07 0.15 -0.42 -0.04 -0.11 0.27 -0.03 -0.08 0.22 12 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 1 -0.01 0.01 0.01 0.05 -0.06 -0.04 0.02 -0.02 -0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.01 -0.02 -0.01 0.01 -0.01 -0.01 16 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 3301.4312 3307.7395 3315.7078 Red. masses -- 1.0746 1.0609 1.0790 Frc consts -- 6.9011 6.8389 6.9894 IR Inten -- 22.1136 13.4557 5.1684 Raman Activ -- 27.6097 65.8853 125.1591 Depolar (P) -- 0.7460 0.1160 0.1399 Depolar (U) -- 0.8545 0.2079 0.2454 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.00 0.00 0.00 0.00 -0.02 0.05 -0.03 2 1 -0.07 -0.12 0.28 0.00 0.00 0.00 -0.16 -0.28 0.63 3 1 0.30 -0.21 -0.25 0.00 0.00 0.00 0.33 -0.23 -0.27 4 6 0.02 0.03 -0.06 0.00 0.00 0.00 0.00 -0.03 0.04 5 1 -0.20 -0.31 0.73 0.00 0.00 -0.01 0.12 0.19 -0.45 6 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 -0.07 -0.01 0.00 0.00 0.00 0.01 0.04 0.01 8 1 -0.02 -0.06 0.13 0.00 0.00 0.00 0.01 0.01 -0.03 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.03 -0.03 -0.02 0.00 0.00 0.00 11 1 0.00 -0.01 0.03 0.00 0.00 -0.01 0.00 0.01 -0.02 12 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 1 0.00 -0.01 0.00 0.11 -0.15 -0.09 0.00 0.00 0.00 14 6 0.00 0.00 0.00 -0.06 -0.01 0.03 0.00 0.00 0.00 15 1 0.00 -0.01 0.00 0.41 -0.52 -0.33 0.00 0.00 0.00 16 1 0.00 0.01 0.00 0.24 0.59 0.04 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3333.9732 3384.3440 3386.3359 Red. masses -- 1.0936 1.1132 1.1142 Frc consts -- 7.1619 7.5124 7.5277 IR Inten -- 4.2800 23.1599 21.1877 Raman Activ -- 71.6748 60.7149 69.4388 Depolar (P) -- 0.3179 0.5757 0.6129 Depolar (U) -- 0.4825 0.7307 0.7600 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.01 0.08 2 1 0.00 0.00 0.00 0.00 0.01 -0.02 0.13 0.26 -0.55 3 1 0.00 0.00 0.00 0.02 -0.01 -0.02 0.52 -0.37 -0.41 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 5 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.04 0.06 -0.14 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.02 9 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.03 -0.04 -0.03 0.01 -0.02 -0.01 0.00 0.00 0.00 11 1 0.01 0.02 -0.04 0.00 0.01 -0.01 0.00 0.00 0.00 12 6 -0.05 0.05 0.04 -0.01 0.02 0.01 0.00 0.00 0.00 13 1 0.51 -0.67 -0.41 0.14 -0.18 -0.11 -0.01 0.01 0.01 14 6 0.02 -0.02 -0.01 0.00 0.09 0.02 0.00 0.00 0.00 15 1 -0.18 0.22 0.15 0.34 -0.40 -0.26 -0.01 0.01 0.01 16 1 0.03 0.06 0.00 -0.30 -0.70 -0.04 0.01 0.02 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 257.51192 935.076421087.50537 X 0.99995 -0.00733 -0.00732 Y 0.00731 0.99997 -0.00336 Z 0.00734 0.00331 0.99997 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.33635 0.09263 0.07964 Rotational constants (GHZ): 7.00838 1.93005 1.65952 Zero-point vibrational energy 402161.7 (Joules/Mol) 96.11896 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 107.24 151.03 187.81 418.30 548.91 (Kelvin) 643.17 727.32 976.88 1095.72 1274.44 1299.03 1497.28 1533.42 1557.61 1597.84 1602.62 1678.35 1681.33 1758.70 1825.94 1976.05 2015.91 2104.04 2109.40 2128.34 2168.07 2321.54 2328.40 2371.84 2373.32 2669.43 2670.69 4585.70 4598.52 4658.12 4677.47 4750.02 4759.09 4770.56 4796.84 4869.31 4872.18 Zero-point correction= 0.153175 (Hartree/Particle) Thermal correction to Energy= 0.160015 Thermal correction to Enthalpy= 0.160959 Thermal correction to Gibbs Free Energy= 0.122021 Sum of electronic and zero-point Energies= -231.539486 Sum of electronic and thermal Energies= -231.532647 Sum of electronic and thermal Enthalpies= -231.531702 Sum of electronic and thermal Free Energies= -231.570640 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 100.411 23.266 81.952 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 27.062 Vibrational 98.633 17.304 15.760 Vibration 1 0.599 1.966 4.030 Vibration 2 0.605 1.945 3.360 Vibration 3 0.612 1.923 2.938 Vibration 4 0.687 1.691 1.470 Vibration 5 0.751 1.510 1.033 Vibration 6 0.806 1.367 0.805 Vibration 7 0.861 1.238 0.644 Q Log10(Q) Ln(Q) Total Bot 0.748937D-56 -56.125555 -129.233865 Total V=0 0.213822D+15 14.330052 32.996163 Vib (Bot) 0.139883D-68 -68.854236 -158.542738 Vib (Bot) 1 0.276517D+01 0.441722 1.017102 Vib (Bot) 2 0.195316D+01 0.290738 0.669449 Vib (Bot) 3 0.156160D+01 0.193571 0.445714 Vib (Bot) 4 0.657496D+00 -0.182107 -0.419317 Vib (Bot) 5 0.473419D+00 -0.324754 -0.747775 Vib (Bot) 6 0.384545D+00 -0.415053 -0.955695 Vib (Bot) 7 0.323529D+00 -0.490086 -1.128465 Vib (V=0) 0.399365D+02 1.601370 3.687290 Vib (V=0) 1 0.331001D+01 0.519829 1.196952 Vib (V=0) 2 0.251614D+01 0.400735 0.922727 Vib (V=0) 3 0.213970D+01 0.330352 0.760665 Vib (V=0) 4 0.132601D+01 0.122548 0.282178 Vib (V=0) 5 0.118857D+01 0.075024 0.172749 Vib (V=0) 6 0.113077D+01 0.053375 0.122902 Vib (V=0) 7 0.109554D+01 0.039629 0.091250 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.183183D+06 5.262884 12.118239 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005863 -0.000008455 0.000002157 2 1 0.000001549 0.000000174 0.000000048 3 1 -0.000002004 -0.000002363 -0.000000633 4 6 -0.000007488 0.000009750 0.000003657 5 1 0.000001378 0.000001400 -0.000000632 6 6 0.000022761 -0.000002261 0.000005854 7 1 0.000000758 -0.000003645 0.000000139 8 1 0.000001285 0.000003434 0.000000588 9 6 -0.000021628 -0.000005007 -0.000001087 10 1 -0.000002098 0.000000352 -0.000002767 11 1 -0.000004816 -0.000003755 0.000002705 12 6 0.000005758 0.000011837 -0.000009578 13 1 0.000001087 -0.000000787 -0.000004010 14 6 -0.000001580 0.000000004 0.000004574 15 1 -0.000002675 0.000000551 -0.000005414 16 1 0.000001851 -0.000001230 0.000004399 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022761 RMS 0.000006115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. 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 --- 0.00057 0.00088 0.00154 0.00667 0.01126 Eigenvalues --- 0.01548 0.01807 0.03257 0.03647 0.05692 Eigenvalues --- 0.05835 0.06061 0.06280 0.07450 0.07814 Eigenvalues --- 0.08638 0.09878 0.10606 0.12093 0.12690 Eigenvalues --- 0.15675 0.16951 0.18738 0.19659 0.22056 Eigenvalues --- 0.24975 0.28083 0.28927 0.35947 0.43713 Eigenvalues --- 0.56902 0.62336 0.68907 0.74203 0.83144 Eigenvalues --- 0.84674 0.90129 0.96575 1.06347 1.06865 Eigenvalues --- 1.69916 1.70369 Angle between quadratic step and forces= 81.41 degrees. Linear search not attempted -- first point. TrRot= 0.000002 0.000002 0.000002 -0.000001 -0.000002 -0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 4.30115 0.00001 0.00000 -0.00033 -0.00033 4.30082 Y1 -1.83236 -0.00001 0.00000 -0.00018 -0.00019 -1.83255 Z1 0.25112 0.00000 0.00000 0.00004 0.00005 0.25117 X2 3.86198 0.00000 0.00000 -0.00038 -0.00039 3.86159 Y2 -2.64983 0.00000 0.00000 -0.00009 -0.00010 -2.64992 Z2 2.05711 0.00000 0.00000 0.00007 0.00008 2.05719 X3 5.68400 0.00000 0.00000 -0.00054 -0.00054 5.68346 Y3 -2.80790 0.00000 0.00000 -0.00043 -0.00043 -2.80833 Z3 -0.86735 0.00000 0.00000 -0.00001 0.00001 -0.86734 X4 3.20697 -0.00001 0.00000 -0.00007 -0.00007 3.20691 Y4 0.25607 0.00001 0.00000 -0.00003 -0.00003 0.25604 Z4 -0.54270 0.00000 0.00000 0.00003 0.00004 -0.54266 X5 3.69559 0.00000 0.00000 0.00002 0.00003 3.69561 Y5 1.01973 0.00000 0.00000 -0.00013 -0.00013 1.01960 Z5 -2.36540 0.00000 0.00000 0.00001 0.00002 -2.36538 X6 1.24646 0.00002 0.00000 0.00010 0.00010 1.24657 Y6 1.73160 0.00000 0.00000 0.00022 0.00022 1.73182 Z6 0.91112 0.00001 0.00000 -0.00002 -0.00002 0.91110 X7 1.90863 0.00000 0.00000 0.00017 0.00018 1.90881 Y7 3.65900 0.00000 0.00000 0.00022 0.00022 3.65922 Z7 1.16394 0.00000 0.00000 -0.00031 -0.00030 1.16363 X8 0.97377 0.00000 0.00000 0.00017 0.00016 0.97394 Y8 0.91200 0.00000 0.00000 0.00049 0.00049 0.91249 Z8 2.76779 0.00000 0.00000 0.00010 0.00011 2.76790 X9 -1.32808 -0.00002 0.00000 -0.00007 -0.00007 -1.32815 Y9 1.81053 -0.00001 0.00000 0.00015 0.00015 1.81068 Z9 -0.49619 0.00000 0.00000 0.00008 0.00008 -0.49611 X10 -2.57510 0.00000 0.00000 -0.00012 -0.00012 -2.57521 Y10 3.13608 0.00000 0.00000 0.00001 0.00001 3.13609 Z10 0.44555 0.00000 0.00000 0.00021 0.00021 0.44575 X11 -1.01279 0.00000 0.00000 -0.00022 -0.00021 -1.01300 Y11 2.50552 0.00000 0.00000 0.00028 0.00029 2.50580 Z11 -2.40364 0.00000 0.00000 0.00012 0.00011 -2.40353 X12 -2.55598 0.00001 0.00000 0.00016 0.00016 -2.55583 Y12 -0.75997 0.00001 0.00000 0.00009 0.00009 -0.75988 Z12 -0.59933 -0.00001 0.00000 -0.00009 -0.00010 -0.59943 X13 -1.46059 0.00000 0.00000 0.00028 0.00028 -1.46032 Y13 -2.21897 0.00000 0.00000 0.00024 0.00025 -2.21872 Z13 -1.49312 0.00000 0.00000 -0.00022 -0.00022 -1.49334 X14 -4.79594 0.00000 0.00000 0.00025 0.00025 -4.79569 Y14 -1.29152 0.00000 0.00000 -0.00021 -0.00020 -1.29172 Z14 0.34274 0.00000 0.00000 -0.00002 -0.00003 0.34271 X15 -5.93905 0.00000 0.00000 0.00006 0.00006 -5.93900 Y15 0.11606 0.00000 0.00000 -0.00034 -0.00033 0.11573 Z15 1.25780 -0.00001 0.00000 -0.00005 -0.00006 1.25773 X16 -5.58393 0.00000 0.00000 0.00050 0.00050 -5.58343 Y16 -3.15780 0.00000 0.00000 -0.00032 -0.00031 -3.15811 Z16 0.23681 0.00000 0.00000 0.00003 0.00002 0.23683 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000538 0.001800 YES RMS Displacement 0.000221 0.001200 YES Predicted change in Energy=-4.845601D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-278|Freq|RHF|3-21G|C6H10|ETZ13|28-Jan-2016| 0||# freq hf/3-21g geom=connectivity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,2.27607171,-0.96964335,0.13288786| H,2.04366964,-1.40222715,1.08857609|H,3.00784121,-1.48587905,-0.458982 05|C,1.69705756,0.13550888,-0.28718527|H,1.95561964,0.53961659,-1.2517 1638|C,0.65959923,0.91632555,0.482143|H,1.01000362,1.93625797,0.615928 01|H,0.51529788,0.48261172,1.464652|C,-0.70279068,0.95808885,-0.262570 91|H,-1.3626828,1.6595418,0.23577365|H,-0.53594709,1.32586233,-1.27195 297|C,-1.35256827,-0.4021603,-0.31715429|H,-0.77291353,-1.17422594,-0. 79012399|C,-2.53790095,-0.6834426,0.18136869|H,-3.14281186,0.06141721, 0.66559656|H,-2.95488832,-1.6710377,0.12531458||Version=EM64W-G09RevD. 01|State=1-A|HF=-231.6926612|RMSD=2.703e-009|RMSF=6.115e-006|ZeroPoint =0.1531753|Thermal=0.1600146|Dipole=0.0624543,0.1167896,-0.0203016|Dip 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