Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/74496/Gau-20582.inp -scrdir=/home/scan-user-1/run/74496/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 20583. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 13-Mar-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.4019615.cx1b/rwf -------------------------------------------------------- # mpw1pw91/6-31G(d,p) NMR SCRF=(CPCM,Solvent=chloroform) -------------------------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,70=2101,72=7,74=-7/1,2,8,3; 4//1; 5/5=2,38=5,53=7/2; 8/6=1,10=90,11=11/1; 10/13=100,45=16/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/9=1/99; ---------- [No Title] ---------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 2.13443 0.14065 -0.57955 C 1.37058 1.33183 -0.04994 C 0.14304 1.27664 0.47994 C -0.66687 0.0066 0.64336 C 0.2687 -1.21666 0.51188 C 1.21424 -1.09198 -0.69219 C 3.38983 -0.13073 0.27452 C -1.90436 -0.05096 -0.30787 C -2.85579 -1.19892 0.06778 C -2.68724 1.27207 -0.3336 H 2.48974 0.39512 -1.58929 H 1.88541 2.29175 -0.0951 H -0.3118 2.19817 0.83805 H -1.07595 0.01449 1.66643 H 0.86302 -1.29965 1.43044 H -0.30812 -2.14373 0.43968 H 1.81913 -2.00102 -0.7938 H 0.61989 -1.01269 -1.61096 H 4.00094 -0.92187 -0.17365 H 4.01136 0.76732 0.35958 H 3.12014 -0.44228 1.28919 H -1.53165 -0.23339 -1.32596 H -2.36813 -2.1775 0.04387 H -3.70376 -1.23966 -0.62443 H -3.25993 -1.05205 1.07724 H -2.08635 2.09825 -0.72307 H -3.57602 1.17939 -0.96692 H -3.02729 1.54811 0.67269 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.134425 0.140655 -0.579546 2 6 0 1.370584 1.331835 -0.049937 3 6 0 0.143039 1.276639 0.479940 4 6 0 -0.666865 0.006595 0.643363 5 6 0 0.268702 -1.216659 0.511883 6 6 0 1.214236 -1.091983 -0.692193 7 6 0 3.389827 -0.130728 0.274520 8 6 0 -1.904356 -0.050960 -0.307870 9 6 0 -2.855786 -1.198925 0.067780 10 6 0 -2.687242 1.272071 -0.333604 11 1 0 2.489742 0.395119 -1.589285 12 1 0 1.885411 2.291755 -0.095098 13 1 0 -0.311804 2.198166 0.838049 14 1 0 -1.075952 0.014487 1.666426 15 1 0 0.863018 -1.299650 1.430441 16 1 0 -0.308117 -2.143728 0.439685 17 1 0 1.819127 -2.001016 -0.793799 18 1 0 0.619891 -1.012694 -1.610965 19 1 0 4.000937 -0.921872 -0.173649 20 1 0 4.011364 0.767320 0.359584 21 1 0 3.120137 -0.442278 1.289194 22 1 0 -1.531652 -0.233389 -1.325962 23 1 0 -2.368134 -2.177502 0.043872 24 1 0 -3.703759 -1.239658 -0.624432 25 1 0 -3.259925 -1.052053 1.077237 26 1 0 -2.086352 2.098252 -0.723070 27 1 0 -3.576022 1.179387 -0.966925 28 1 0 -3.027294 1.548113 0.672685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510910 0.000000 3 C 2.525587 1.338163 0.000000 4 C 3.059527 2.527474 1.515145 0.000000 5 C 2.552340 2.832774 2.496667 1.545614 0.000000 6 C 1.542347 2.512336 2.851618 2.555215 1.536027 7 C 1.542436 2.514300 3.544645 4.075740 3.313157 8 C 4.052440 3.564250 2.564175 1.561903 2.598659 9 C 5.207275 4.927555 3.910402 2.564361 3.155941 10 C 4.958736 4.068167 2.944888 2.576396 3.955532 11 H 1.100262 2.121213 3.250505 3.885851 3.456263 12 H 2.218993 1.090199 2.096900 3.504482 3.910389 13 H 3.496708 2.090330 1.088272 2.228667 3.479139 14 H 3.920055 3.266013 2.118187 1.101849 2.157958 15 H 2.780468 3.061676 2.838853 2.160164 1.097200 16 H 3.496176 3.890669 3.450228 2.189538 1.094253 17 H 2.175333 3.444186 3.895473 3.503726 2.173440 18 H 2.165144 2.914989 3.136928 2.788671 2.161346 19 H 2.185768 3.466015 4.488207 4.828865 3.806105 20 H 2.190336 2.731319 3.903566 4.748164 4.238737 21 H 2.191718 2.828725 3.531668 3.867812 3.055251 22 H 3.759942 3.535694 2.888954 2.164183 2.754227 23 H 5.102503 5.128572 4.292696 2.832664 2.845198 24 H 5.999306 5.717654 4.727499 3.518973 4.131850 25 H 5.767712 5.328701 4.166502 2.834245 3.577419 26 H 4.654862 3.604290 2.663169 2.873519 4.249708 27 H 5.817064 5.033191 3.991778 3.525856 4.765481 28 H 5.494758 4.462094 3.187768 2.819355 4.305045 6 7 8 9 10 6 C 0.000000 7 C 2.567439 0.000000 8 C 3.310142 5.326716 0.000000 9 C 4.141747 6.339674 1.537581 0.000000 10 C 4.575900 6.266452 1.537526 2.509051 0.000000 11 H 2.154800 2.135518 4.598815 5.819064 5.398791 12 H 3.500954 2.875466 4.460484 5.889849 4.691033 13 H 3.936435 4.409465 2.984614 4.313396 2.805909 14 H 3.468763 4.679922 2.142051 2.682507 2.859702 15 H 2.161494 3.014514 3.498472 3.961880 4.725458 16 H 2.169072 4.213578 2.736146 2.742551 4.233899 17 H 1.096613 2.665780 4.231213 4.820838 5.588581 18 H 1.097120 3.464889 2.999135 3.864350 4.217692 19 H 2.839636 1.095545 5.970677 6.866564 7.040647 20 H 3.519541 1.095461 6.009227 7.149057 6.753266 21 H 2.824973 1.095153 5.286707 6.146220 6.268821 22 H 2.945971 5.176199 1.099409 2.151304 2.141629 23 H 3.814907 6.115275 2.204766 1.093613 3.484806 24 H 4.920677 7.235800 2.179694 1.095388 2.725192 25 H 4.811506 6.761094 2.181348 1.097225 2.778487 26 H 4.590471 5.996004 2.196503 3.476902 1.093310 27 H 5.308593 7.195876 2.177745 2.691787 1.095269 28 H 5.179148 6.645035 2.186210 2.818074 1.097476 11 12 13 14 15 11 H 0.000000 12 H 2.488983 0.000000 13 H 4.122086 2.388991 0.000000 14 H 4.843419 4.130204 2.457353 0.000000 15 H 3.825862 4.033702 3.737092 2.354198 0.000000 16 H 4.288412 4.977054 4.360132 2.598530 1.750891 17 H 2.612276 4.349766 4.983666 4.300749 2.520576 18 H 2.340673 3.849516 4.144315 3.830440 3.064572 19 H 2.454018 3.848249 5.418294 5.480643 3.544342 20 H 2.500392 2.655242 4.578868 5.306164 3.915506 21 H 3.063377 3.303899 4.353584 4.237700 2.418600 22 H 4.078721 4.423539 3.476123 3.037020 3.803829 23 H 5.734504 6.171403 4.899559 3.017819 3.624022 24 H 6.477877 6.632487 5.046072 3.704899 5.008148 25 H 6.501024 6.247392 4.394605 2.500878 4.145445 26 H 4.958994 4.025754 2.365607 3.327563 4.988199 27 H 6.147837 5.641338 3.866647 3.813381 5.621215 28 H 6.073186 5.027640 2.797106 2.673437 4.880418 16 17 18 19 20 16 H 0.000000 17 H 2.463131 0.000000 18 H 2.519048 1.755764 0.000000 19 H 4.520737 2.511860 3.674996 0.000000 20 H 5.209466 3.714820 4.307389 1.771388 0.000000 21 H 3.920398 2.908806 3.871372 1.773620 1.766802 22 H 2.874708 3.825627 2.306009 5.693099 5.879414 23 H 2.097970 4.273873 3.608817 6.495305 7.033466 24 H 3.671522 5.577689 4.440575 7.724412 8.032395 25 H 3.211137 5.495278 4.720270 7.368975 7.529727 26 H 4.744314 5.662311 4.217830 6.817485 6.334481 27 H 4.868352 6.265187 4.777624 7.902840 7.713485 28 H 4.591068 6.183421 5.007469 7.497543 7.088750 21 22 23 24 25 21 H 0.000000 22 H 5.340582 0.000000 23 H 5.889222 2.521056 0.000000 24 H 7.131853 2.494548 1.763541 0.000000 25 H 6.412639 3.071238 1.769115 1.768576 0.000000 26 H 6.132783 2.471380 4.353122 3.710441 3.813502 27 H 7.249718 2.510835 3.708019 2.446506 3.042669 28 H 6.490967 3.066804 3.835376 3.148298 2.641712 26 27 28 26 H 0.000000 27 H 1.767171 0.000000 28 H 1.770920 1.767875 0.000000 Stoichiometry C10H18 Framework group C1[X(C10H18)] Deg. of freedom 78 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 -2.134425 0.140655 0.579546 2 6 0 -1.370583 1.331835 0.049937 3 6 0 -0.143039 1.276639 -0.479940 4 6 0 0.666865 0.006595 -0.643363 5 6 0 -0.268702 -1.216659 -0.511883 6 6 0 -1.214236 -1.091983 0.692193 7 6 0 -3.389827 -0.130728 -0.274520 8 6 0 1.904356 -0.050960 0.307870 9 6 0 2.855786 -1.198925 -0.067780 10 6 0 2.687242 1.272071 0.333604 11 1 0 -2.489742 0.395119 1.589285 12 1 0 -1.885411 2.291755 0.095098 13 1 0 0.311804 2.198166 -0.838049 14 1 0 1.075952 0.014487 -1.666426 15 1 0 -0.863018 -1.299650 -1.430441 16 1 0 0.308117 -2.143728 -0.439685 17 1 0 -1.819127 -2.001016 0.793799 18 1 0 -0.619891 -1.012694 1.610965 19 1 0 -4.000937 -0.921872 0.173649 20 1 0 -4.011364 0.767320 -0.359584 21 1 0 -3.120137 -0.442278 -1.289194 22 1 0 1.531652 -0.233389 1.325962 23 1 0 2.368134 -2.177502 -0.043872 24 1 0 3.703759 -1.239658 0.624432 25 1 0 3.259925 -1.052053 -1.077237 26 1 0 2.086352 2.098252 0.723070 27 1 0 3.576022 1.179387 0.966925 28 1 0 3.027294 1.548113 -0.672685 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6332186 0.8061329 0.6892020 Standard basis: 6-31G(d,p) (6D, 7F) There are 240 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 240 basis functions, 406 primitive gaussians, 240 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 558.5933122714 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 240 RedAO= T NBF= 240 NBsUse= 240 1.00D-06 NBFU= 240 Harris functional with IExCor= 908 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 of the initial guess is 1-A. 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. Keep R1 ints in memory in canonical form, NReq=425710730. Error on total polarization charges = 0.00831 SCF Done: E(RmPW1PW91) = -391.837557459 A.U. after 11 cycles Convg = 0.4489D-08 -V/T = 2.0100 Range of M.O.s used for correlation: 1 240 NBasis= 240 NAE= 39 NBE= 39 NFC= 0 NFV= 0 NROrb= 240 NOA= 39 NOB= 39 NVA= 201 NVB= 201 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. Keep R3 ints in memory in canonical form, NReq=419025105. FoFCou: FMM=F IPFlag= 0 FMFlag= 10101102 FMFlg1= 0 NFxFlg= 40000000 DoJE=F BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 6100 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 7 NGrid= 1854. Symmetry not used in FoFCou. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 2.61D-13 3.33D-08 XBig12= 1.59D+01 1.06D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 2.61D-13 3.33D-08 XBig12= 2.47D-02 8.09D-02. 3 vectors produced by pass 2 Test12= 2.61D-13 3.33D-08 XBig12= 1.39D-04 6.30D-03. 3 vectors produced by pass 3 Test12= 2.61D-13 3.33D-08 XBig12= 3.13D-07 8.31D-05. 3 vectors produced by pass 4 Test12= 2.61D-13 3.33D-08 XBig12= 4.33D-10 4.08D-06. 3 vectors produced by pass 5 Test12= 2.61D-13 3.33D-08 XBig12= 8.59D-13 1.52D-07. Inverted reduced A of dimension 18 with in-core refinement. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 164.3400 Anisotropy = 10.8654 XX= 159.3635 YX= 3.1096 ZX= 3.0976 XY= 3.3510 YY= 166.0520 ZY= 0.7932 XZ= 9.4380 YZ= -0.3251 ZZ= 167.6043 Eigenvalues: 155.2777 166.1586 171.5836 2 C Isotropic = 65.4500 Anisotropy = 146.4248 XX= 84.2217 YX= 27.1548 ZX= 37.0986 XY= 28.1282 YY= -30.4942 ZY= 23.2804 XZ= 27.1204 YZ= 27.8169 ZZ= 142.6225 Eigenvalues: -38.6547 71.9382 163.0666 3 C Isotropic = 67.7153 Anisotropy = 151.0354 XX= 87.1066 YX= -7.3392 ZX= 41.8578 XY= -7.1602 YY= -29.2651 ZY= 36.2044 XZ= 35.6162 YZ= 31.2014 ZZ= 145.3043 Eigenvalues: -37.2717 72.0120 168.4056 4 C Isotropic = 153.6243 Anisotropy = 24.6396 XX= 156.3601 YX= -3.2700 ZX= 8.0022 XY= -2.3575 YY= 143.2657 ZY= 2.4759 XZ= 13.9441 YZ= 2.9767 ZZ= 161.2472 Eigenvalues: 140.9573 149.8650 170.0508 5 C Isotropic = 173.7381 Anisotropy = 13.7227 XX= 177.6588 YX= 6.5773 ZX= -0.7889 XY= 6.8429 YY= 173.5167 ZY= -0.1532 XZ= 2.0728 YZ= -7.7127 ZZ= 170.0387 Eigenvalues: 165.6018 172.7259 182.8865 6 C Isotropic = 169.8621 Anisotropy = 15.7295 XX= 175.6020 YX= -4.8194 ZX= 1.3706 XY= -5.5343 YY= 174.3214 ZY= -3.6719 XZ= 3.6633 YZ= 3.7338 ZZ= 159.6629 Eigenvalues: 159.2253 170.0125 180.3484 7 C Isotropic = 174.9564 Anisotropy = 31.0831 XX= 187.7303 YX= 8.0977 ZX= 9.2521 XY= 7.5165 YY= 172.6029 ZY= -0.5005 XZ= 16.8316 YZ= -0.6166 ZZ= 164.5360 Eigenvalues: 157.6710 171.5197 195.6784 8 C Isotropic = 162.2170 Anisotropy = 18.1477 XX= 169.7910 YX= -5.4977 ZX= 6.8270 XY= -2.4396 YY= 160.7698 ZY= -0.4730 XZ= 8.4483 YZ= -0.7801 ZZ= 156.0901 Eigenvalues: 152.5352 159.8003 174.3154 9 C Isotropic = 173.6449 Anisotropy = 31.8187 XX= 175.6201 YX= -17.5573 ZX= -1.7213 XY= -13.3559 YY= 179.3850 ZY= 5.5650 XZ= -3.1611 YZ= 9.2078 ZZ= 165.9295 Eigenvalues: 159.8548 166.2224 194.8573 10 C Isotropic = 174.6560 Anisotropy = 27.1250 XX= 172.8925 YX= 13.0813 ZX= 1.6727 XY= 7.9354 YY= 186.9592 ZY= 3.3556 XZ= 1.6201 YZ= -0.1345 ZZ= 164.1164 Eigenvalues: 163.8101 167.4187 192.7394 11 H Isotropic = 29.4794 Anisotropy = 9.2498 XX= 28.5017 YX= -1.6331 ZX= -1.8216 XY= -1.8470 YY= 26.2227 ZY= 2.6550 XZ= -2.8241 YZ= 2.7223 ZZ= 33.7138 Eigenvalues: 25.0255 27.7668 35.6460 12 H Isotropic = 25.6280 Anisotropy = 3.3892 XX= 27.4243 YX= 0.3323 ZX= -1.0739 XY= 1.0348 YY= 25.8189 ZY= -0.0637 XZ= -1.0722 YZ= 0.4986 ZZ= 23.6409 Eigenvalues: 23.2971 25.6996 27.8875 13 H Isotropic = 25.4606 Anisotropy = 5.3030 XX= 28.2614 YX= -1.4928 ZX= 0.0848 XY= -1.8876 YY= 24.8442 ZY= -0.4139 XZ= 0.2896 YZ= -1.1640 ZZ= 23.2762 Eigenvalues: 22.8939 24.4921 28.9959 14 H Isotropic = 30.0590 Anisotropy = 6.6302 XX= 29.3315 YX= 0.8857 ZX= -1.0387 XY= 0.6704 YY= 27.0441 ZY= -0.5312 XZ= -2.3007 YZ= -0.9604 ZZ= 33.8014 Eigenvalues: 26.7961 28.9017 34.4791 15 H Isotropic = 30.0766 Anisotropy = 8.8293 XX= 30.7697 YX= 1.4610 ZX= 2.1480 XY= 1.8138 YY= 26.3290 ZY= 3.0115 XZ= 2.5612 YZ= 3.5250 ZZ= 33.1310 Eigenvalues: 24.9317 29.3352 35.9628 16 H Isotropic = 30.0536 Anisotropy = 8.1627 XX= 31.9485 YX= -1.8683 ZX= -1.1442 XY= -2.5844 YY= 33.8512 ZY= 1.2837 XZ= -0.6993 YZ= 0.8382 ZZ= 24.3610 Eigenvalues: 24.1814 30.4840 35.4954 17 H Isotropic = 30.4080 Anisotropy = 9.1071 XX= 30.9531 YX= 2.3498 ZX= -2.0282 XY= 2.8955 YY= 33.8247 ZY= -2.9133 XZ= -1.9751 YZ= -2.4325 ZZ= 26.4462 Eigenvalues: 25.3190 29.4257 36.4794 18 H Isotropic = 29.8515 Anisotropy = 7.4322 XX= 30.8118 YX= -0.7872 ZX= 1.6710 XY= -1.1692 YY= 25.2359 ZY= -1.7484 XZ= 1.7673 YZ= -1.9801 ZZ= 33.5067 Eigenvalues: 24.7725 29.9757 34.8063 19 H Isotropic = 30.8096 Anisotropy = 10.6076 XX= 34.8030 YX= 4.9270 ZX= -1.4110 XY= 4.0283 YY= 30.4700 ZY= -2.3687 XZ= -0.5548 YZ= -0.8880 ZZ= 27.1557 Eigenvalues: 26.3428 28.2046 37.8813 20 H Isotropic = 30.6717 Anisotropy = 10.2158 XX= 33.9802 YX= -4.5436 ZX= 1.6002 XY= -3.7759 YY= 31.3343 ZY= -0.4598 XZ= 2.5048 YZ= -1.4648 ZZ= 26.7005 Eigenvalues: 26.1565 28.3763 37.4823 21 H Isotropic = 30.6575 Anisotropy = 6.6632 XX= 31.1763 YX= -0.3530 ZX= 2.0567 XY= -0.5163 YY= 26.9582 ZY= 1.9647 XZ= 1.3844 YZ= 2.4686 ZZ= 33.8378 Eigenvalues: 26.1347 30.7380 35.0996 22 H Isotropic = 29.9377 Anisotropy = 5.2021 XX= 30.6344 YX= 1.4014 ZX= -1.2127 XY= 1.5297 YY= 26.7753 ZY= -0.5826 XZ= -1.4695 YZ= -0.8760 ZZ= 32.4034 Eigenvalues: 26.2696 30.1377 33.4057 23 H Isotropic = 30.3088 Anisotropy = 8.2178 XX= 30.5892 YX= -0.8459 ZX= 0.0088 XY= 0.8181 YY= 35.7871 ZY= -0.0997 XZ= 0.4896 YZ= 0.1865 ZZ= 24.5500 Eigenvalues: 24.5396 30.5994 35.7873 24 H Isotropic = 30.8240 Anisotropy = 10.3574 XX= 34.3014 YX= -2.6017 ZX= 4.4920 XY= -3.5518 YY= 29.2243 ZY= -1.1095 XZ= 3.7790 YZ= -0.8002 ZZ= 28.9464 Eigenvalues: 26.4714 28.2718 37.7290 25 H Isotropic = 31.1389 Anisotropy = 8.4943 XX= 31.7444 YX= -1.2260 ZX= -4.2169 XY= -1.6706 YY= 28.8178 ZY= 1.8179 XZ= -3.7954 YZ= 0.7281 ZZ= 32.8544 Eigenvalues: 28.0529 28.5620 36.8017 26 H Isotropic = 30.3907 Anisotropy = 8.8623 XX= 30.1275 YX= -0.2790 ZX= 0.0233 XY= -1.7532 YY= 34.8099 ZY= 3.8125 XZ= 0.5717 YZ= 3.5747 ZZ= 26.2348 Eigenvalues: 24.7873 30.0858 36.2989 27 H Isotropic = 30.8074 Anisotropy = 10.1996 XX= 33.8565 YX= 1.6812 ZX= 4.8511 XY= 2.6726 YY= 29.3328 ZY= 1.4960 XZ= 4.6658 YZ= 1.0760 ZZ= 29.2328 Eigenvalues: 26.2526 28.5624 37.6071 28 H Isotropic = 30.9448 Anisotropy = 8.2682 XX= 30.6142 YX= 2.7012 ZX= -2.8207 XY= 2.9588 YY= 30.9131 ZY= -3.2377 XZ= -2.0280 YZ= -2.7308 ZZ= 31.3070 Eigenvalues: 27.8353 28.5420 36.4569 End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.24768 -10.24713 -10.24578 -10.23733 -10.23617 Alpha occ. eigenvalues -- -10.23438 -10.23404 -10.23045 -10.22771 -10.22719 Alpha occ. eigenvalues -- -0.86103 -0.81580 -0.76129 -0.75569 -0.69628 Alpha occ. eigenvalues -- -0.69028 -0.62510 -0.60569 -0.57635 -0.50752 Alpha occ. eigenvalues -- -0.49629 -0.47715 -0.44632 -0.44226 -0.43679 Alpha occ. eigenvalues -- -0.41490 -0.40212 -0.39750 -0.38851 -0.38629 Alpha occ. eigenvalues -- -0.37183 -0.36400 -0.34874 -0.34175 -0.33151 Alpha occ. eigenvalues -- -0.31301 -0.31091 -0.29731 -0.24702 Alpha virt. eigenvalues -- 0.03358 0.09304 0.12181 0.12427 0.14089 Alpha virt. eigenvalues -- 0.15017 0.16020 0.16311 0.16537 0.17273 Alpha virt. eigenvalues -- 0.18458 0.19369 0.19457 0.20032 0.20780 Alpha virt. eigenvalues -- 0.21386 0.22088 0.22822 0.24203 0.24738 Alpha virt. eigenvalues -- 0.25640 0.26399 0.27122 0.27985 0.29225 Alpha virt. eigenvalues -- 0.29700 0.30666 0.38842 0.45150 0.49989 Alpha virt. eigenvalues -- 0.51941 0.52777 0.53636 0.54456 0.55269 Alpha virt. eigenvalues -- 0.57491 0.58372 0.60556 0.62884 0.63782 Alpha virt. eigenvalues -- 0.64812 0.66223 0.66794 0.68110 0.69957 Alpha virt. eigenvalues -- 0.72584 0.73344 0.75434 0.76284 0.77895 Alpha virt. eigenvalues -- 0.79295 0.80972 0.82365 0.83959 0.85094 Alpha virt. eigenvalues -- 0.86440 0.87152 0.88823 0.89163 0.89869 Alpha virt. eigenvalues -- 0.89975 0.90477 0.91475 0.91682 0.92993 Alpha virt. eigenvalues -- 0.94271 0.95932 0.96346 0.97229 0.99032 Alpha virt. eigenvalues -- 1.00179 1.00449 1.02103 1.03918 1.07983 Alpha virt. eigenvalues -- 1.09596 1.13415 1.16642 1.20660 1.21407 Alpha virt. eigenvalues -- 1.30574 1.32157 1.33473 1.37193 1.41836 Alpha virt. eigenvalues -- 1.45513 1.47048 1.52759 1.54319 1.57024 Alpha virt. eigenvalues -- 1.57466 1.61917 1.63817 1.66977 1.69564 Alpha virt. eigenvalues -- 1.72950 1.76237 1.77885 1.80073 1.82919 Alpha virt. eigenvalues -- 1.83897 1.85700 1.86280 1.88618 1.90163 Alpha virt. eigenvalues -- 1.91029 1.93020 1.93456 1.95675 1.97339 Alpha virt. eigenvalues -- 1.99066 2.00533 2.02663 2.05450 2.05833 Alpha virt. eigenvalues -- 2.07329 2.07724 2.09081 2.10638 2.12721 Alpha virt. eigenvalues -- 2.13288 2.14437 2.15091 2.16094 2.16580 Alpha virt. eigenvalues -- 2.19219 2.21479 2.22620 2.26057 2.28845 Alpha virt. eigenvalues -- 2.31348 2.32379 2.34573 2.36042 2.37951 Alpha virt. eigenvalues -- 2.38886 2.39605 2.41547 2.43375 2.44478 Alpha virt. eigenvalues -- 2.46084 2.47058 2.49547 2.52310 2.54695 Alpha virt. eigenvalues -- 2.58022 2.60176 2.62556 2.64274 2.66577 Alpha virt. eigenvalues -- 2.67801 2.69701 2.71248 2.71765 2.73295 Alpha virt. eigenvalues -- 2.74834 2.75785 2.76250 2.78950 2.81627 Alpha virt. eigenvalues -- 2.82749 2.85884 2.89557 2.90179 2.90696 Alpha virt. eigenvalues -- 2.91519 2.92054 2.94114 2.95070 2.96539 Alpha virt. eigenvalues -- 2.98398 3.06061 3.18626 3.21193 3.22882 Alpha virt. eigenvalues -- 3.25986 3.31807 3.33749 3.35470 3.36005 Alpha virt. eigenvalues -- 3.39475 3.43997 3.46038 3.48338 3.50341 Alpha virt. eigenvalues -- 3.51717 3.51993 3.53704 3.56997 3.58573 Alpha virt. eigenvalues -- 3.63911 4.26538 4.35488 4.37886 4.50640 Alpha virt. eigenvalues -- 4.55970 4.60865 4.66358 4.75127 4.80326 Alpha virt. eigenvalues -- 4.82391 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.972616 0.378684 -0.042006 -0.021193 -0.039251 0.360932 2 C 0.378684 4.920977 0.668416 -0.039775 -0.016720 -0.044993 3 C -0.042006 0.668416 4.923419 0.372441 -0.043833 -0.017245 4 C -0.021193 -0.039775 0.372441 5.009664 0.359236 -0.037346 5 C -0.039251 -0.016720 -0.043833 0.359236 5.034336 0.346946 6 C 0.360932 -0.044993 -0.017245 -0.037346 0.346946 5.032863 7 C 0.352233 -0.056067 -0.000695 0.000555 -0.005559 -0.046655 8 C 0.000249 -0.000867 -0.047993 0.364690 -0.039233 -0.007138 9 C -0.000023 -0.000044 0.004900 -0.047260 -0.006034 0.000080 10 C 0.000017 -0.000689 -0.008989 -0.048089 0.004583 0.000001 11 H 0.399668 -0.043763 0.001707 0.000187 0.005299 -0.044006 12 H -0.049092 0.379950 -0.037347 0.004978 -0.000037 0.004765 13 H 0.005112 -0.038407 0.381357 -0.045296 0.004570 -0.000010 14 H 0.000244 0.002437 -0.043226 0.388162 -0.042898 0.005318 15 H -0.004890 0.000695 -0.001846 -0.035007 0.388844 -0.043306 16 H 0.004361 0.000359 0.004823 -0.038000 0.388500 -0.034870 17 H -0.037899 0.004607 0.000269 0.004324 -0.034939 0.388443 18 H -0.035358 -0.001191 0.000789 -0.005567 -0.041833 0.388507 19 H -0.029718 0.005039 -0.000052 -0.000018 0.000068 -0.004298 20 H -0.032429 -0.003725 0.000027 0.000003 -0.000045 0.004747 21 H -0.035032 -0.003154 0.001632 -0.000062 0.002292 -0.005860 22 H -0.000218 0.001949 -0.002920 -0.045577 -0.007167 0.002581 23 H -0.000001 -0.000002 -0.000005 -0.004128 0.000140 0.000156 24 H 0.000001 0.000001 -0.000125 0.004414 0.000121 -0.000011 25 H -0.000001 0.000002 -0.000019 -0.006428 -0.000096 0.000022 26 H -0.000014 0.000871 0.006992 -0.006572 -0.000034 0.000020 27 H 0.000001 -0.000005 0.000239 0.004633 -0.000123 0.000001 28 H -0.000002 0.000074 -0.001134 -0.005135 -0.000005 0.000003 7 8 9 10 11 12 1 C 0.352233 0.000249 -0.000023 0.000017 0.399668 -0.049092 2 C -0.056067 -0.000867 -0.000044 -0.000689 -0.043763 0.379950 3 C -0.000695 -0.047993 0.004900 -0.008989 0.001707 -0.037347 4 C 0.000555 0.364690 -0.047260 -0.048089 0.000187 0.004978 5 C -0.005559 -0.039233 -0.006034 0.004583 0.005299 -0.000037 6 C -0.046655 -0.007138 0.000080 0.000001 -0.044006 0.004765 7 C 5.044487 -0.000025 0.000001 0.000000 -0.045275 -0.000990 8 C -0.000025 4.959927 0.358074 0.365162 0.000052 -0.000091 9 C 0.000001 0.358074 5.046660 -0.059626 -0.000001 0.000002 10 C 0.000000 0.365162 -0.059626 5.046826 0.000003 -0.000005 11 H -0.045275 0.000052 -0.000001 0.000003 0.605545 -0.003685 12 H -0.000990 -0.000091 0.000002 -0.000005 -0.003685 0.589047 13 H -0.000156 -0.002788 -0.000060 0.002037 -0.000155 -0.008375 14 H 0.000038 -0.044338 -0.007598 -0.004860 -0.000003 -0.000159 15 H 0.001663 0.004551 0.000147 -0.000138 0.000074 -0.000075 16 H -0.000044 -0.006148 0.000532 0.000100 -0.000126 0.000011 17 H -0.006442 0.000058 -0.000014 0.000002 -0.000788 -0.000136 18 H 0.004909 0.001512 0.000188 -0.000184 -0.006607 -0.000104 19 H 0.379360 0.000001 0.000000 0.000000 -0.004207 -0.000107 20 H 0.385071 0.000000 0.000000 0.000000 -0.003230 0.003079 21 H 0.385431 0.000008 0.000000 0.000000 0.005525 -0.000300 22 H 0.000010 0.394798 -0.044157 -0.045397 -0.000032 -0.000017 23 H 0.000000 -0.030972 0.384436 0.005080 0.000000 0.000000 24 H 0.000000 -0.030018 0.383581 -0.005013 0.000000 0.000000 25 H 0.000000 -0.035881 0.384656 -0.005229 0.000000 0.000000 26 H 0.000001 -0.029070 0.005169 0.381653 -0.000004 0.000021 27 H 0.000000 -0.031430 -0.004954 0.384757 0.000000 0.000000 28 H 0.000000 -0.036502 -0.004805 0.383877 0.000000 -0.000001 13 14 15 16 17 18 1 C 0.005112 0.000244 -0.004890 0.004361 -0.037899 -0.035358 2 C -0.038407 0.002437 0.000695 0.000359 0.004607 -0.001191 3 C 0.381357 -0.043226 -0.001846 0.004823 0.000269 0.000789 4 C -0.045296 0.388162 -0.035007 -0.038000 0.004324 -0.005567 5 C 0.004570 -0.042898 0.388844 0.388500 -0.034939 -0.041833 6 C -0.000010 0.005318 -0.043306 -0.034870 0.388443 0.388507 7 C -0.000156 0.000038 0.001663 -0.000044 -0.006442 0.004909 8 C -0.002788 -0.044338 0.004551 -0.006148 0.000058 0.001512 9 C -0.000060 -0.007598 0.000147 0.000532 -0.000014 0.000188 10 C 0.002037 -0.004860 -0.000138 0.000100 0.000002 -0.000184 11 H -0.000155 -0.000003 0.000074 -0.000126 -0.000788 -0.006607 12 H -0.008375 -0.000159 -0.000075 0.000011 -0.000136 -0.000104 13 H 0.583947 -0.004273 -0.000082 -0.000132 0.000011 -0.000047 14 H -0.004273 0.618558 -0.006420 -0.001197 -0.000130 0.000051 15 H -0.000082 -0.006420 0.595739 -0.033287 -0.003498 0.005563 16 H -0.000132 -0.001197 -0.033287 0.595132 -0.003854 -0.003515 17 H 0.000011 -0.000130 -0.003498 -0.003854 0.596011 -0.032790 18 H -0.000047 0.000051 0.005563 -0.003515 -0.032790 0.592831 19 H 0.000004 -0.000002 0.000127 -0.000005 0.003424 0.000044 20 H -0.000004 -0.000001 -0.000147 0.000004 0.000075 -0.000169 21 H -0.000030 -0.000025 0.002896 -0.000103 -0.000062 0.000004 22 H -0.000197 0.006565 0.000023 -0.000092 -0.000132 0.004104 23 H -0.000001 -0.000066 -0.000125 0.003989 -0.000007 0.000045 24 H 0.000001 0.000010 0.000002 -0.000164 0.000000 -0.000005 25 H -0.000009 0.005821 -0.000048 0.000184 0.000000 -0.000002 26 H -0.000202 0.000065 -0.000001 -0.000003 0.000000 0.000008 27 H 0.000000 -0.000119 0.000002 -0.000006 0.000000 0.000008 28 H 0.000540 0.004390 -0.000002 -0.000001 0.000000 0.000001 19 20 21 22 23 24 1 C -0.029718 -0.032429 -0.035032 -0.000218 -0.000001 0.000001 2 C 0.005039 -0.003725 -0.003154 0.001949 -0.000002 0.000001 3 C -0.000052 0.000027 0.001632 -0.002920 -0.000005 -0.000125 4 C -0.000018 0.000003 -0.000062 -0.045577 -0.004128 0.004414 5 C 0.000068 -0.000045 0.002292 -0.007167 0.000140 0.000121 6 C -0.004298 0.004747 -0.005860 0.002581 0.000156 -0.000011 7 C 0.379360 0.385071 0.385431 0.000010 0.000000 0.000000 8 C 0.000001 0.000000 0.000008 0.394798 -0.030972 -0.030018 9 C 0.000000 0.000000 0.000000 -0.044157 0.384436 0.383581 10 C 0.000000 0.000000 0.000000 -0.045397 0.005080 -0.005013 11 H -0.004207 -0.003230 0.005525 -0.000032 0.000000 0.000000 12 H -0.000107 0.003079 -0.000300 -0.000017 0.000000 0.000000 13 H 0.000004 -0.000004 -0.000030 -0.000197 -0.000001 0.000001 14 H -0.000002 -0.000001 -0.000025 0.006565 -0.000066 0.000010 15 H 0.000127 -0.000147 0.002896 0.000023 -0.000125 0.000002 16 H -0.000005 0.000004 -0.000103 -0.000092 0.003989 -0.000164 17 H 0.003424 0.000075 -0.000062 -0.000132 -0.000007 0.000000 18 H 0.000044 -0.000169 0.000004 0.004104 0.000045 -0.000005 19 H 0.576903 -0.028874 -0.029231 0.000000 0.000000 0.000000 20 H -0.028874 0.573490 -0.029754 0.000000 0.000000 0.000000 21 H -0.029231 -0.029754 0.571824 -0.000001 0.000000 0.000000 22 H 0.000000 0.000000 -0.000001 0.614577 -0.003323 -0.003487 23 H 0.000000 0.000000 0.000000 -0.003323 0.572853 -0.028386 24 H 0.000000 0.000000 0.000000 -0.003487 -0.028386 0.575007 25 H 0.000000 0.000000 0.000000 0.005466 -0.030316 -0.030121 26 H 0.000000 0.000000 0.000000 -0.003548 -0.000175 -0.000027 27 H 0.000000 0.000000 0.000000 -0.003318 0.000024 0.004009 28 H 0.000000 0.000000 0.000000 0.005560 -0.000047 -0.000200 25 26 27 28 1 C -0.000001 -0.000014 0.000001 -0.000002 2 C 0.000002 0.000871 -0.000005 0.000074 3 C -0.000019 0.006992 0.000239 -0.001134 4 C -0.006428 -0.006572 0.004633 -0.005135 5 C -0.000096 -0.000034 -0.000123 -0.000005 6 C 0.000022 0.000020 0.000001 0.000003 7 C 0.000000 0.000001 0.000000 0.000000 8 C -0.035881 -0.029070 -0.031430 -0.036502 9 C 0.384656 0.005169 -0.004954 -0.004805 10 C -0.005229 0.381653 0.384757 0.383877 11 H 0.000000 -0.000004 0.000000 0.000000 12 H 0.000000 0.000021 0.000000 -0.000001 13 H -0.000009 -0.000202 0.000000 0.000540 14 H 0.005821 0.000065 -0.000119 0.004390 15 H -0.000048 -0.000001 0.000002 -0.000002 16 H 0.000184 -0.000003 -0.000006 -0.000001 17 H 0.000000 0.000000 0.000000 0.000000 18 H -0.000002 0.000008 0.000008 0.000001 19 H 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 22 H 0.005466 -0.003548 -0.003318 0.005560 23 H -0.030316 -0.000175 0.000024 -0.000047 24 H -0.030121 -0.000027 0.004009 -0.000200 25 H 0.579471 -0.000013 -0.000295 0.004280 26 H -0.000013 0.570077 -0.028467 -0.030162 27 H -0.000295 -0.028467 0.577081 -0.030836 28 H 0.004280 -0.030162 -0.030836 0.582674 Mulliken atomic charges: 1 1 C -0.146992 2 C -0.114659 3 C -0.119574 4 C -0.127831 5 C -0.257126 6 C -0.249645 7 C -0.391847 8 C -0.106589 9 C -0.393852 10 C -0.395877 11 H 0.133823 12 H 0.118667 13 H 0.122644 14 H 0.123654 15 H 0.128549 16 H 0.123555 17 H 0.123464 18 H 0.128809 19 H 0.131543 20 H 0.131882 21 H 0.134004 22 H 0.123951 23 H 0.130832 24 H 0.130411 25 H 0.128557 26 H 0.133415 27 H 0.128800 28 H 0.127432 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013168 2 C 0.004007 3 C 0.003069 4 C -0.004177 5 C -0.005023 6 C 0.002629 7 C 0.005582 8 C 0.017362 9 C -0.004052 10 C -0.006230 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1834.7070 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0247 Y= -0.2436 Z= 0.1172 Tot= 0.2714 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.8606 YY= -63.5484 ZZ= -64.3825 XY= -0.0833 XZ= -1.0719 YZ= -0.3463 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7366 YY= 0.0488 ZZ= -0.7853 XY= -0.0833 XZ= -1.0719 YZ= -0.3463 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.8458 YYY= 1.7830 ZZZ= 0.4038 XYY= -3.3086 XXY= 1.2316 XXZ= 3.6603 XZZ= 2.0290 YZZ= -1.1869 YYZ= -0.5240 XYZ= -1.5383 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1782.6101 YYYY= -510.6421 ZZZZ= -208.6911 XXXY= -4.7338 XXXZ= -1.6730 YYYX= -4.6485 YYYZ= -3.8664 ZZZX= -3.6667 ZZZY= 1.5313 XXYY= -382.7141 XXZZ= -328.3275 YYZZ= -126.2020 XXYZ= -2.2186 YYXZ= -2.9461 ZZXY= 2.8888 N-N= 5.585933122714D+02 E-N=-2.022755469703D+03 KE= 3.879496449968D+02 1\1\GINC-CX1-7-34-1\SP\RmPW1PW91\6-31G(d,p)\C10H18\SCAN-USER-1\13-Mar- 2013\0\\# mpw1pw91/6-31G(d,p) NMR SCRF=(CPCM,Solvent=chloroform)\\[No Title]\\0,1\C,0,2.13442517,0.14065468,-0.57954593\C,0,1.3705835,1.3318 3495,-0.0499374\C,0,0.14303944,1.2766391,0.47994033\C,0,-0.66686516,0. 00659504,0.64336309\C,0,0.26870188,-1.21665926,0.51188286\C,0,1.214235 54,-1.09198277,-0.69219331\C,0,3.38982686,-0.13072785,0.2745197\C,0,-1 .90435553,-0.05096008,-0.30787026\C,0,-2.85578604,-1.1989248,0.0677803 \C,0,-2.68724193,1.27207117,-0.33360405\H,0,2.48974186,0.39511927,-1.5 8928536\H,0,1.88541104,2.29175483,-0.09509793\H,0,-0.31180423,2.198166 27,0.83804889\H,0,-1.07595175,0.01448706,1.66642598\H,0,0.86301782,-1. 29965049,1.43044065\H,0,-0.30811672,-2.14372819,0.43968499\H,0,1.81912 674,-2.00101637,-0.79379948\H,0,0.61989131,-1.01269353,-1.61096461\H,0 ,4.00093747,-0.92187167,-0.17364872\H,0,4.0113639,0.76732033,0.3595836 5\H,0,3.12013684,-0.44227809,1.28919407\H,0,-1.53165159,-0.23338881,-1 .32596205\H,0,-2.36813352,-2.17750211,0.04387236\H,0,-3.70375872,-1.23 965769,-0.6244318\H,0,-3.2599251,-1.05205334,1.07723674\H,0,-2.0863518 2,2.09825158,-0.72307025\H,0,-3.57602179,1.17938675,-0.96692455\H,0,-3 .02729407,1.54811308,0.67268536\\Version=EM64L-G09RevC.01\State=1-A\HF =-391.8375575\RMSD=4.489e-09\Dipole=0.0097226,-0.0958207,-0.0461283\Qu adrupole=0.5476367,0.0362446,-0.5838813,0.0618965,-0.7969386,0.2574404 \PG=C01 [X(C10H18)]\\@ NO MATTER HOW THIN YOU SLICE IT, IT'S STILL BALONEY -- ALFRED E. SMITH Job cpu time: 0 days 0 hours 16 minutes 46.6 seconds. File lengths (MBytes): RWF= 59 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 13 16:36:41 2013.