Entering Link 1 = C:\G09W\l1.exe PID= 6460. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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. 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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 B.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: IA32W-G09RevB.01 12-Aug-2010 16-Mar-2014 ****************************************** ------------------------------------------- # nmr=giao b3lyp/6-31g(d) geom=connectivity ------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,8,3; 4//1; 5/5=2,38=5/2; 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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.00623 -1.11035 0.43895 C 1.35728 1.18019 0.42819 C -0.65364 0.64872 -0.97742 C -1.76203 1.21032 -0.22264 C -2.44564 0.23227 0.4154 C -1.87396 -1.11108 0.03612 C -0.62421 -0.75363 -0.77438 H -0.15527 1.16765 -1.78411 C 2.26486 0.58329 -0.44179 C 2.10075 -0.81171 -0.40238 H 2.93184 1.11509 -1.11395 H 2.60792 -1.52189 -1.04751 C 0.81083 0.10702 1.32289 H -0.20602 0.27474 1.68741 H 1.46576 0.00203 2.20511 H -0.31631 -1.43 -1.56334 H 1.30347 2.23985 0.65282 H 0.79919 -2.11494 0.79966 H -2.57394 -1.65749 -0.61585 H -1.69139 -1.76429 0.8996 H -1.97586 2.27374 -0.16274 H -3.27224 0.36523 1.1053 Bq 0.27141 -0.00877 -0.22117 Bq 0.88962 -0.04225 -1.00647 Bq 1.50719 -0.0757 -1.79097 Bq 2.1315 -0.10952 -2.58403 Bq -0.34679 0.02472 0.56414 Bq -0.96741 0.05834 1.35252 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.006234 -1.110349 0.438951 2 6 0 1.357275 1.180192 0.428187 3 6 0 -0.653640 0.648721 -0.977419 4 6 0 -1.762027 1.210323 -0.222640 5 6 0 -2.445639 0.232271 0.415401 6 6 0 -1.873956 -1.111084 0.036116 7 6 0 -0.624210 -0.753625 -0.774383 8 1 0 -0.155265 1.167649 -1.784109 9 6 0 2.264856 0.583287 -0.441789 10 6 0 2.100748 -0.811708 -0.402379 11 1 0 2.931837 1.115085 -1.113952 12 1 0 2.607915 -1.521894 -1.047510 13 6 0 0.810833 0.107020 1.322889 14 1 0 -0.206022 0.274744 1.687412 15 1 0 1.465758 0.002032 2.205107 16 1 0 -0.316311 -1.430003 -1.563344 17 1 0 1.303474 2.239847 0.652822 18 1 0 0.799191 -2.114944 0.799657 19 1 0 -2.573936 -1.657487 -0.615854 20 1 0 -1.691385 -1.764287 0.899600 21 1 0 -1.975863 2.273736 -0.162735 22 1 0 -3.272239 0.365231 1.105303 23 0 0 0.271415 -0.008765 -0.221166 24 0 0 0.889619 -0.042251 -1.006470 25 0 0 1.507186 -0.075702 -1.790966 26 0 0 2.131501 -0.109519 -2.584034 27 0 0 -0.346789 0.024720 0.564138 28 0 0 -0.967412 0.058337 1.352516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.317310 0.000000 3 C 2.802787 2.510372 0.000000 4 C 3.672396 3.186617 1.453826 0.000000 5 C 3.703864 3.919295 2.307518 1.353147 0.000000 6 C 2.908225 3.980517 2.369248 2.338464 1.508404 7 C 2.063439 3.018626 1.417273 2.335838 2.388552 8 H 3.388267 2.679960 1.080931 2.240913 3.310376 9 C 2.286533 1.391710 2.967962 4.081297 4.800703 10 C 1.412439 2.282599 3.170201 4.363708 4.735852 11 H 3.327463 2.204921 3.618257 4.778689 5.659994 12 H 2.223582 3.323109 3.918447 5.219369 5.545774 13 C 1.517075 1.500263 2.780205 3.197741 3.382873 14 H 2.224118 2.202131 2.727920 2.635291 2.575985 15 H 2.137255 2.134777 3.877954 4.215747 4.307561 16 H 2.420845 3.685133 2.185908 3.295285 3.348526 17 H 3.370149 1.084539 3.003275 3.350172 4.259411 18 H 1.087284 3.362643 3.592570 4.319992 4.023182 19 H 3.772213 4.959523 3.022724 3.006351 2.156648 20 H 2.813713 4.264565 3.228424 3.180050 2.188514 21 H 4.550490 3.557364 2.247812 1.086352 2.173134 22 H 4.574570 4.749215 3.357850 2.181365 1.084855 23 Bq 1.479595 1.736194 1.363794 2.370878 2.801017 24 Bq 1.801021 1.941986 1.691134 3.035549 3.636072 25 Bq 2.508780 2.554287 2.419879 3.847241 4.537370 26 Bq 3.377325 3.366936 3.303506 4.741068 5.483032 27 Bq 1.770516 2.063354 1.691134 2.006881 2.114325 28 Bq 2.468948 2.741735 2.423964 2.107036 1.758861 6 7 8 9 10 6 C 0.000000 7 C 1.531845 0.000000 8 H 3.385224 2.220529 0.000000 9 C 4.497672 3.200727 2.828478 0.000000 10 C 4.010009 2.750847 3.304032 1.405167 0.000000 11 H 5.419791 4.031483 3.159442 1.086037 2.215756 12 H 4.629274 3.333387 3.925733 2.217290 1.085254 13 C 3.216777 2.683022 3.422238 2.335616 2.341899 14 H 2.725675 2.700529 3.584873 3.276268 3.296785 15 H 4.134881 3.717034 4.460967 2.825327 2.804348 16 H 2.255269 1.083858 2.611986 3.460296 2.751782 17 H 4.658876 3.835851 3.035813 2.206042 3.325821 18 H 2.955748 2.521282 4.285120 3.312071 2.199401 19 H 1.101632 2.154885 3.898228 5.335286 4.755374 20 H 1.098003 2.227671 4.261245 4.791896 4.121023 21 H 3.392187 3.371349 2.677099 4.573750 5.118218 22 H 2.297360 3.434693 4.325286 5.753300 5.703269 23 Bq 2.425679 1.289577 2.002198 2.091174 2.005995 24 Bq 3.141136 1.688666 1.777741 1.612898 1.556864 25 Bq 3.980247 2.456801 2.075985 1.681847 1.679939 26 Bq 4.889990 3.359115 2.738674 2.255433 2.292081 27 Bq 1.975120 1.573030 2.618632 2.853870 2.761196 28 Bq 1.980474 2.302340 3.424700 3.733987 3.640088 11 12 13 14 15 11 H 0.000000 12 H 2.657630 0.000000 13 C 3.384235 3.391409 0.000000 14 H 4.289519 4.315779 1.093162 0.000000 15 H 3.795316 3.769137 1.103747 1.771222 0.000000 16 H 4.150890 2.970796 3.458791 3.672294 4.407688 17 H 2.652950 4.329364 2.289244 2.685253 2.728322 18 H 4.317773 2.652398 2.282768 2.740287 2.627011 19 H 6.184561 5.201566 4.281223 3.826953 5.199130 20 H 5.806837 4.725883 3.153103 2.642839 3.846009 21 H 5.131550 6.016698 3.829806 3.248284 4.755215 22 H 6.631586 6.540035 4.097010 3.122295 4.877509 23 Bq 3.022905 2.903728 1.639660 1.987711 2.704325 24 Bq 2.349816 2.267944 2.335466 2.925392 3.263147 25 Bq 1.976348 1.963620 3.195996 3.893200 3.997044 26 Bq 2.073966 2.140719 4.129782 4.884355 4.836479 27 Bq 3.841129 3.704012 1.386566 1.159341 2.445122 28 Bq 4.733320 4.586962 1.779158 0.859478 2.578837 16 17 18 19 20 16 H 0.000000 17 H 4.582891 0.000000 18 H 2.701345 4.386350 0.000000 19 H 2.458934 5.642079 3.686587 0.000000 20 H 2.840540 5.006313 2.517125 1.756959 0.000000 21 H 4.293425 3.379398 5.280874 4.002190 4.185106 22 H 4.368301 4.965488 4.777157 2.746160 2.660124 23 Bq 2.041269 2.623978 2.399295 3.312112 2.861915 24 Bq 1.920997 2.851754 2.750696 3.841585 3.641441 25 Bq 2.282780 3.372739 3.372105 4.531941 4.507917 26 Bq 2.962646 4.084408 4.152848 5.330204 5.430324 27 Bq 2.577466 2.763697 2.438627 3.030245 2.262967 28 Bq 3.337863 3.225752 2.854766 3.065852 2.012766 21 22 23 24 25 21 H 0.000000 22 H 2.632661 0.000000 23 Bq 3.203667 3.802220 0.000000 24 Bq 3.779771 4.684729 1.000000 0.000000 25 Bq 4.505844 5.605863 1.998971 0.998971 0.000000 26 Bq 5.330388 6.560259 3.008857 2.008857 1.009886 27 Bq 2.870592 2.994506 1.000000 2.000000 2.998971 28 Bq 2.867220 2.338274 2.003913 3.003913 4.002884 26 27 28 26 Bq 0.000000 27 Bq 4.008857 0.000000 28 Bq 5.012770 1.003913 0.000000 Symmetry turned off: Cannot cope with ghost atoms or with translation vectors. Stoichiometry C10H12 Framework group C1[X(C10H12)] NUMDOF-- NAT= 22 NAtoms= 28 Deg. of freedom 0 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7050783 1.1682489 1.0559106 Standard basis: 6-31G(d) (6D, 7F) Warning: center 23 has no basis functions! Warning: center 24 has no basis functions! Warning: center 25 has no basis functions! Warning: center 26 has no basis functions! Warning: center 27 has no basis functions! Warning: center 28 has no basis functions! Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 174 basis functions, 328 primitive gaussians, 174 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 512.3730610422 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Harris functional with IExCor= 402 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= 402 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. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -388.166729283 A.U. after 15 cycles Convg = 0.4668D-08 -V/T = 2.0099 Range of M.O.s used for correlation: 1 174 NBasis= 174 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 174 NOA= 36 NOB= 36 NVA= 138 NVB= 138 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 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= 28. 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= 1.66D-13 3.33D-08 XBig12= 1.56D+01 1.09D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.66D-13 3.33D-08 XBig12= 3.82D-02 8.28D-02. 3 vectors produced by pass 2 Test12= 1.66D-13 3.33D-08 XBig12= 8.63D-05 2.29D-03. 3 vectors produced by pass 3 Test12= 1.66D-13 3.33D-08 XBig12= 2.10D-07 2.41D-04. 3 vectors produced by pass 4 Test12= 1.66D-13 3.33D-08 XBig12= 7.97D-10 1.01D-05. 3 vectors produced by pass 5 Test12= 1.66D-13 3.33D-08 XBig12= 1.72D-12 2.92D-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 = 72.8794 Anisotropy = 127.3107 XX= 88.3664 YX= -30.9445 ZX= 63.9061 XY= -5.4734 YY= 19.7185 ZY= -20.0563 XZ= 40.4748 YZ= -17.6233 ZZ= 110.5533 Eigenvalues: 14.6217 46.2633 157.7532 2 C Isotropic = 69.3408 Anisotropy = 135.2736 XX= 96.2072 YX= 17.0853 ZX= 64.0372 XY= -3.9869 YY= 9.2520 ZY= 12.4860 XZ= 55.0075 YZ= -0.2896 ZZ= 102.5633 Eigenvalues: 8.7112 39.7881 159.5232 3 C Isotropic = 88.3479 Anisotropy = 99.3434 XX= 104.8639 YX= -16.5316 ZX= 61.0580 XY= 7.8140 YY= 61.1123 ZY= 16.6319 XZ= 38.4898 YZ= 38.0609 ZZ= 99.0676 Eigenvalues: 32.4454 78.0215 154.5769 4 C Isotropic = 58.1287 Anisotropy = 140.1363 XX= 66.6702 YX= 44.9461 ZX= 60.8926 XY= 29.1295 YY= 1.2942 ZY= -8.5100 XZ= 61.8747 YZ= -25.1210 ZZ= 106.4217 Eigenvalues: -29.7430 52.5763 151.5529 5 C Isotropic = 70.3132 Anisotropy = 125.4357 XX= 58.4231 YX= 23.7942 ZX= 81.4906 XY= 43.3915 YY= 41.3261 ZY= -30.6961 XZ= 45.3472 YZ= -29.9512 ZZ= 111.1905 Eigenvalues: -17.8834 74.8861 153.9370 6 C Isotropic = 150.5198 Anisotropy = 26.7625 XX= 165.3688 YX= -11.2773 ZX= -4.1515 XY= -3.5201 YY= 148.1753 ZY= 1.4838 XZ= -5.1880 YZ= -11.3558 ZZ= 138.0153 Eigenvalues: 134.2952 148.9027 168.3615 7 C Isotropic = 107.3511 Anisotropy = 88.4593 XX= 121.4871 YX= 33.4361 ZX= 56.2477 XY= -1.8485 YY= 82.2680 ZY= -14.1096 XZ= 35.6234 YZ= -0.8488 ZZ= 118.2981 Eigenvalues: 61.0861 94.6432 166.3239 8 H Isotropic = 28.3610 Anisotropy = 11.9271 XX= 25.8332 YX= 0.5422 ZX= 1.5005 XY= 0.1914 YY= 26.7248 ZY= -1.5408 XZ= 5.1046 YZ= -8.9466 ZZ= 32.5251 Eigenvalues: 22.3063 26.4644 36.3124 9 C Isotropic = 61.6618 Anisotropy = 150.6627 XX= 84.6333 YX= -28.8289 ZX= 75.5365 XY= -31.4680 YY= 18.9057 ZY= 17.9182 XZ= 78.8687 YZ= -2.0674 ZZ= 81.4463 Eigenvalues: -15.7467 38.6283 162.1036 10 C Isotropic = 69.7317 Anisotropy = 141.3305 XX= 93.3703 YX= 20.6697 ZX= 69.2500 XY= 14.6702 YY= 20.6666 ZY= -28.4260 XZ= 69.6485 YZ= 9.6172 ZZ= 95.1583 Eigenvalues: 3.3315 41.9117 163.9521 11 H Isotropic = 25.8444 Anisotropy = 4.6155 XX= 27.6751 YX= 0.2530 ZX= -0.6695 XY= -1.1267 YY= 25.3130 ZY= 1.1619 XZ= -3.9366 YZ= -1.4848 ZZ= 24.5452 Eigenvalues: 23.2663 25.3455 28.9214 12 H Isotropic = 26.4994 Anisotropy = 5.0360 XX= 28.1773 YX= 0.0871 ZX= -0.7770 XY= 0.7356 YY= 25.8432 ZY= -1.0079 XZ= -4.6244 YZ= 3.0837 ZZ= 25.4777 Eigenvalues: 23.3271 26.3144 29.8567 13 C Isotropic = 153.3983 Anisotropy = 15.4481 XX= 148.1472 YX= 8.2874 ZX= -2.2116 XY= 4.8178 YY= 159.6850 ZY= -9.0176 XZ= 4.5923 YZ= 0.5140 ZZ= 152.3628 Eigenvalues: 144.1299 152.3681 163.6971 14 H Isotropic = 32.5698 Anisotropy = 7.7044 XX= 35.2616 YX= -0.8995 ZX= -1.5318 XY= 0.0263 YY= 26.5922 ZY= 2.5805 XZ= -1.9436 YZ= 2.0100 ZZ= 35.8555 Eigenvalues: 26.0546 33.9487 37.7061 15 H Isotropic = 32.2551 Anisotropy = 14.8528 XX= 28.7858 YX= 0.4680 ZX= 4.8214 XY= 0.4163 YY= 27.1778 ZY= -0.5260 XZ= 3.6772 YZ= -0.2952 ZZ= 40.8017 Eigenvalues: 26.7431 27.8653 42.1570 16 H Isotropic = 29.1367 Anisotropy = 12.3684 XX= 27.6548 YX= 1.3428 ZX= 1.5706 XY= 0.2176 YY= 27.2811 ZY= 1.9812 XZ= 3.0204 YZ= 10.8920 ZZ= 32.4741 Eigenvalues: 22.8451 27.1827 37.3823 17 H Isotropic = 25.9585 Anisotropy = 6.5146 XX= 26.3194 YX= 3.5317 ZX= 1.0589 XY= 2.1834 YY= 27.7149 ZY= -0.5037 XZ= 1.3428 YZ= 2.3962 ZZ= 23.8410 Eigenvalues: 23.3331 24.2407 30.3015 18 H Isotropic = 26.4738 Anisotropy = 7.1772 XX= 26.5537 YX= -3.9574 ZX= 2.1765 XY= -1.2440 YY= 28.0802 ZY= 0.3610 XZ= 1.3555 YZ= -4.7684 ZZ= 24.7877 Eigenvalues: 23.5497 24.6132 31.2586 19 H Isotropic = 29.5975 Anisotropy = 11.2246 XX= 32.9730 YX= 5.2276 ZX= 2.2296 XY= 2.9361 YY= 29.0930 ZY= 2.5579 XZ= 3.1685 YZ= 3.6941 ZZ= 26.7267 Eigenvalues: 24.5654 27.1466 37.0806 20 H Isotropic = 29.8131 Anisotropy = 7.8238 XX= 29.8235 YX= 0.3330 ZX= -0.6707 XY= 0.8052 YY= 30.7763 ZY= -3.0375 XZ= -1.5587 YZ= -6.7060 ZZ= 28.8395 Eigenvalues: 24.7897 29.6206 35.0289 21 H Isotropic = 25.7141 Anisotropy = 2.3195 XX= 26.9942 YX= -0.2082 ZX= -0.2590 XY= -0.7435 YY= 26.2682 ZY= -0.9366 XZ= -0.2532 YZ= -1.3138 ZZ= 23.8800 Eigenvalues: 23.3855 26.4964 27.2605 22 H Isotropic = 26.6965 Anisotropy = 2.8801 XX= 26.9680 YX= -0.6232 ZX= 0.0025 XY= 0.9528 YY= 26.6704 ZY= -1.2018 XZ= -3.4555 YZ= -0.1136 ZZ= 26.4509 Eigenvalues: 24.8744 26.5985 28.6165 23 Bq Isotropic = 24.3338 Anisotropy = 29.5170 XX= 24.8633 YX= -0.4009 ZX= 5.3861 XY= -1.5558 YY= 4.7515 ZY= 0.1090 XZ= 1.4555 YZ= 1.7227 ZZ= 43.3867 Eigenvalues: 4.6734 24.3162 44.0118 24 Bq Isotropic = 14.5038 Anisotropy = 24.6820 XX= 16.2558 YX= -1.0320 ZX= -4.2988 XY= -1.6256 YY= -3.6893 ZY= -0.4485 XZ= 3.4393 YZ= 0.0115 ZZ= 30.9450 Eigenvalues: -3.7792 16.3322 30.9585 25 Bq Isotropic = 7.0012 Anisotropy = 18.6433 XX= 3.0910 YX= 0.0743 ZX= 0.3552 XY= -0.2256 YY= -1.1734 ZY= 0.0260 XZ= -5.0808 YZ= 0.3900 ZZ= 19.0860 Eigenvalues: -1.1762 2.7498 19.4301 26 Bq Isotropic = 1.4257 Anisotropy = 10.7447 XX= -1.6314 YX= 0.2631 ZX= -1.4903 XY= 0.1259 YY= -1.4972 ZY= 0.1718 XZ= -5.4561 YZ= 0.2988 ZZ= 7.4057 Eigenvalues: -2.8615 -1.4502 8.5889 27 Bq Isotropic = 13.0020 Anisotropy = 16.6456 XX= 19.1408 YX= 0.2049 ZX= 6.2869 XY= -0.9153 YY= -0.6623 ZY= 4.2551 XZ= 1.6439 YZ= 2.6061 ZZ= 20.5276 Eigenvalues: -1.2515 16.1584 24.0991 28 Bq Isotropic = 6.8482 Anisotropy = 13.1128 XX= 13.5886 YX= 0.3333 ZX= 3.9592 XY= 1.2731 YY= -0.8788 ZY= 2.3197 XZ= 3.5523 YZ= 1.4262 ZZ= 7.8348 Eigenvalues: -1.2644 6.2189 15.5900 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. ********************************************************************** Alpha occ. eigenvalues -- -10.19016 -10.18513 -10.18432 -10.18201 -10.17700 Alpha occ. eigenvalues -- -10.17684 -10.17648 -10.17440 -10.17349 -10.16908 Alpha occ. eigenvalues -- -0.85612 -0.83116 -0.70408 -0.69439 -0.68942 Alpha occ. eigenvalues -- -0.67887 -0.54899 -0.54093 -0.52263 -0.51515 Alpha occ. eigenvalues -- -0.50291 -0.49651 -0.45189 -0.40340 -0.38341 Alpha occ. eigenvalues -- -0.37436 -0.36628 -0.36233 -0.35707 -0.35366 Alpha occ. eigenvalues -- -0.34390 -0.33719 -0.30054 -0.27344 -0.23378 Alpha occ. eigenvalues -- -0.17421 Alpha virt. eigenvalues -- -0.02468 0.02277 0.06238 0.10432 0.12753 Alpha virt. eigenvalues -- 0.12811 0.14269 0.15409 0.16201 0.16779 Alpha virt. eigenvalues -- 0.17038 0.17564 0.18383 0.18610 0.20619 Alpha virt. eigenvalues -- 0.21259 0.22707 0.23138 0.23838 0.25776 Alpha virt. eigenvalues -- 0.31384 0.33258 0.36174 0.37144 0.41427 Alpha virt. eigenvalues -- 0.43897 0.51568 0.53658 0.54860 0.55717 Alpha virt. eigenvalues -- 0.56228 0.58179 0.58796 0.59179 0.60318 Alpha virt. eigenvalues -- 0.60861 0.61891 0.62506 0.64846 0.65928 Alpha virt. eigenvalues -- 0.66703 0.67627 0.69633 0.72145 0.74933 Alpha virt. eigenvalues -- 0.78700 0.78862 0.79694 0.82847 0.84093 Alpha virt. eigenvalues -- 0.84591 0.85160 0.85846 0.86897 0.88186 Alpha virt. eigenvalues -- 0.88334 0.89074 0.90024 0.92104 0.93179 Alpha virt. eigenvalues -- 0.94589 0.95719 0.97188 0.99670 1.03954 Alpha virt. eigenvalues -- 1.06812 1.11744 1.13860 1.15413 1.19268 Alpha virt. eigenvalues -- 1.22336 1.26494 1.35175 1.37889 1.40151 Alpha virt. eigenvalues -- 1.43290 1.44220 1.45404 1.47569 1.48621 Alpha virt. eigenvalues -- 1.51624 1.53978 1.61563 1.64257 1.68041 Alpha virt. eigenvalues -- 1.73997 1.80400 1.84706 1.87249 1.87857 Alpha virt. eigenvalues -- 1.91577 1.95206 1.96135 1.97311 2.00741 Alpha virt. eigenvalues -- 2.02400 2.04654 2.06276 2.09711 2.12570 Alpha virt. eigenvalues -- 2.13779 2.14695 2.20666 2.22857 2.25213 Alpha virt. eigenvalues -- 2.27917 2.29891 2.32217 2.36112 2.39337 Alpha virt. eigenvalues -- 2.41877 2.44754 2.46311 2.47053 2.52411 Alpha virt. eigenvalues -- 2.52991 2.62105 2.63073 2.64181 2.66724 Alpha virt. eigenvalues -- 2.69882 2.71316 2.72541 2.75047 2.93588 Alpha virt. eigenvalues -- 2.95426 2.97366 2.98742 4.17943 4.19437 Alpha virt. eigenvalues -- 4.20643 4.24926 4.36053 4.43096 4.52629 Alpha virt. eigenvalues -- 4.56653 4.58984 4.67797 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.061788 -0.080553 -0.027391 -0.002749 0.001695 -0.009337 2 C -0.080553 5.031509 0.074722 -0.003671 -0.002923 0.000404 3 C -0.027391 0.074722 4.984023 0.446406 -0.044013 -0.077090 4 C -0.002749 -0.003671 0.446406 4.820578 0.644410 -0.062314 5 C 0.001695 -0.002923 -0.044013 0.644410 4.992819 0.370941 6 C -0.009337 0.000404 -0.077090 -0.062314 0.370941 5.100141 7 C 0.122101 -0.016140 0.524150 -0.040646 -0.078806 0.364565 8 H 0.001387 -0.007185 0.367792 -0.044351 0.004876 0.007447 9 C -0.043356 0.551320 0.005458 0.000109 -0.000097 0.000579 10 C 0.523569 -0.047333 -0.027239 0.000630 0.000273 0.000950 11 H 0.006505 -0.053995 0.000045 -0.000030 0.000000 0.000003 12 H -0.052194 0.006509 -0.000295 0.000003 0.000003 -0.000037 13 C 0.374631 0.385601 -0.007864 -0.008194 -0.006459 -0.004867 14 H -0.027869 -0.031100 -0.010732 0.008225 0.014702 0.000020 15 H -0.030637 -0.034416 0.002846 0.000115 -0.000380 -0.000012 16 H -0.021648 0.000978 -0.037875 0.005499 0.004060 -0.046114 17 H 0.004928 0.365123 -0.006938 0.000593 0.000092 0.000008 18 H 0.358763 0.005096 0.001914 0.000055 -0.000213 -0.001263 19 H 0.001890 -0.000085 0.000996 -0.002355 -0.029760 0.355675 20 H -0.004812 0.000273 0.004461 0.002268 -0.030088 0.355475 21 H -0.000027 0.000068 -0.050262 0.363581 -0.053541 0.008128 22 H 0.000015 -0.000008 0.006031 -0.039295 0.361727 -0.048642 23 Bq 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 Bq 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 Bq 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 Bq 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 Bq 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 Bq 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.122101 0.001387 -0.043356 0.523569 0.006505 -0.052194 2 C -0.016140 -0.007185 0.551320 -0.047333 -0.053995 0.006509 3 C 0.524150 0.367792 0.005458 -0.027239 0.000045 -0.000295 4 C -0.040646 -0.044351 0.000109 0.000630 -0.000030 0.000003 5 C -0.078806 0.004876 -0.000097 0.000273 0.000000 0.000003 6 C 0.364565 0.007447 0.000579 0.000950 0.000003 -0.000037 7 C 5.080374 -0.047622 -0.015841 -0.027088 -0.000089 -0.000858 8 H -0.047622 0.590222 -0.001278 0.001587 0.000511 0.000010 9 C -0.015841 -0.001278 4.864207 0.519927 0.365396 -0.048786 10 C -0.027088 0.001587 0.519927 4.955552 -0.051903 0.366005 11 H -0.000089 0.000511 0.365396 -0.051903 0.614013 -0.003484 12 H -0.000858 0.000010 -0.048786 0.366005 -0.003484 0.610761 13 C -0.014958 0.000002 -0.066431 -0.072906 0.007321 0.006772 14 H -0.009947 0.000232 0.004220 0.005174 -0.000134 -0.000121 15 H 0.003950 -0.000020 -0.001455 -0.000640 -0.000186 -0.000207 16 H 0.373210 -0.003512 0.000251 -0.005685 0.000000 0.001192 17 H 0.000527 0.000135 -0.044295 0.007535 -0.004035 -0.000134 18 H -0.018338 -0.000062 0.007659 -0.041986 -0.000130 -0.003704 19 H -0.027989 -0.000146 -0.000022 0.000038 0.000000 0.000002 20 H -0.035088 -0.000147 0.000006 0.000214 0.000000 0.000000 21 H 0.005837 -0.002058 0.000050 -0.000008 0.000000 0.000000 22 H 0.004461 -0.000156 0.000001 0.000002 0.000000 0.000000 23 Bq 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 Bq 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 Bq 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 Bq 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 Bq 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 Bq 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.374631 -0.027869 -0.030637 -0.021648 0.004928 0.358763 2 C 0.385601 -0.031100 -0.034416 0.000978 0.365123 0.005096 3 C -0.007864 -0.010732 0.002846 -0.037875 -0.006938 0.001914 4 C -0.008194 0.008225 0.000115 0.005499 0.000593 0.000055 5 C -0.006459 0.014702 -0.000380 0.004060 0.000092 -0.000213 6 C -0.004867 0.000020 -0.000012 -0.046114 0.000008 -0.001263 7 C -0.014958 -0.009947 0.003950 0.373210 0.000527 -0.018338 8 H 0.000002 0.000232 -0.000020 -0.003512 0.000135 -0.000062 9 C -0.066431 0.004220 -0.001455 0.000251 -0.044295 0.007659 10 C -0.072906 0.005174 -0.000640 -0.005685 0.007535 -0.041986 11 H 0.007321 -0.000134 -0.000186 0.000000 -0.004035 -0.000130 12 H 0.006772 -0.000121 -0.000207 0.001192 -0.000134 -0.003704 13 C 5.084546 0.356238 0.352865 0.002030 -0.047090 -0.043755 14 H 0.356238 0.567724 -0.036604 0.000282 -0.000516 -0.000591 15 H 0.352865 -0.036604 0.585883 -0.000055 0.000248 -0.000364 16 H 0.002030 0.000282 -0.000055 0.591859 -0.000019 -0.000301 17 H -0.047090 -0.000516 0.000248 -0.000019 0.601274 -0.000158 18 H -0.043755 -0.000591 -0.000364 -0.000301 -0.000158 0.608709 19 H 0.000139 0.000221 0.000000 -0.002410 0.000001 -0.000118 20 H 0.000878 -0.000042 -0.000203 0.001586 0.000001 0.003433 21 H -0.000093 0.000186 -0.000003 -0.000143 0.000309 0.000002 22 H -0.000006 -0.000031 -0.000001 -0.000110 0.000000 0.000002 23 Bq 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 Bq 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 Bq 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 Bq 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 Bq 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 Bq 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.001890 -0.004812 -0.000027 0.000015 0.000000 0.000000 2 C -0.000085 0.000273 0.000068 -0.000008 0.000000 0.000000 3 C 0.000996 0.004461 -0.050262 0.006031 0.000000 0.000000 4 C -0.002355 0.002268 0.363581 -0.039295 0.000000 0.000000 5 C -0.029760 -0.030088 -0.053541 0.361727 0.000000 0.000000 6 C 0.355675 0.355475 0.008128 -0.048642 0.000000 0.000000 7 C -0.027989 -0.035088 0.005837 0.004461 0.000000 0.000000 8 H -0.000146 -0.000147 -0.002058 -0.000156 0.000000 0.000000 9 C -0.000022 0.000006 0.000050 0.000001 0.000000 0.000000 10 C 0.000038 0.000214 -0.000008 0.000002 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000139 0.000878 -0.000093 -0.000006 0.000000 0.000000 14 H 0.000221 -0.000042 0.000186 -0.000031 0.000000 0.000000 15 H 0.000000 -0.000203 -0.000003 -0.000001 0.000000 0.000000 16 H -0.002410 0.001586 -0.000143 -0.000110 0.000000 0.000000 17 H 0.000001 0.000001 0.000309 0.000000 0.000000 0.000000 18 H -0.000118 0.003433 0.000002 0.000002 0.000000 0.000000 19 H 0.579375 -0.036789 -0.000191 0.000795 0.000000 0.000000 20 H -0.036789 0.590089 -0.000158 0.000154 0.000000 0.000000 21 H -0.000191 -0.000158 0.610685 -0.004080 0.000000 0.000000 22 H 0.000795 0.000154 -0.004080 0.594275 0.000000 0.000000 23 Bq 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 Bq 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 Bq 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 Bq 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 Bq 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 Bq 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 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 0.000000 0.000000 0.000000 0.000000 23 Bq 0.000000 0.000000 0.000000 0.000000 24 Bq 0.000000 0.000000 0.000000 0.000000 25 Bq 0.000000 0.000000 0.000000 0.000000 26 Bq 0.000000 0.000000 0.000000 0.000000 27 Bq 0.000000 0.000000 0.000000 0.000000 28 Bq 0.000000 0.000000 0.000000 0.000000 Mulliken atomic charges: 1 1 C -0.156698 2 C -0.144192 3 C -0.129145 4 C -0.088868 5 C -0.149319 6 C -0.314663 7 C -0.145764 8 H 0.132338 9 C -0.097621 10 C -0.106668 11 H 0.120192 12 H 0.118564 13 C -0.298401 14 H 0.160465 15 H 0.159275 16 H 0.136927 17 H 0.122413 18 H 0.125352 19 H 0.160734 20 H 0.148491 21 H 0.121719 22 H 0.124868 23 Bq 0.000000 24 Bq 0.000000 25 Bq 0.000000 26 Bq 0.000000 27 Bq 0.000000 28 Bq 0.000000 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.031347 2 C -0.021779 3 C 0.003193 4 C 0.032852 5 C -0.024451 6 C -0.005438 7 C -0.008837 9 C 0.022571 10 C 0.011896 13 C -0.139126 23 Bq 0.000000 24 Bq 0.000000 25 Bq 0.000000 26 Bq 0.000000 27 Bq 0.000000 28 Bq 0.160465 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1272.7301 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2426 Y= -0.2849 Z= 0.0954 Tot= 0.3862 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.9847 YY= -56.3676 ZZ= -59.0380 XY= 0.9440 XZ= -2.6383 YZ= 0.0727 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.1879 YY= 2.4292 ZZ= -0.2413 XY= 0.9440 XZ= -2.6383 YZ= 0.0727 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.0556 YYY= 2.2608 ZZZ= 0.9047 XYY= -0.9594 XXY= -0.3299 XXZ= -0.9764 XZZ= 2.7031 YZZ= -1.1570 YYZ= -1.4783 XYZ= -0.5808 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1082.7021 YYYY= -387.9022 ZZZZ= -275.4565 XXXY= 8.2375 XXXZ= -37.0061 YYYX= -2.6445 YYYZ= 0.8365 ZZZX= -2.7010 ZZZY= -0.9006 XXYY= -236.7621 XXZZ= -219.0254 YYZZ= -110.6347 XXYZ= 4.3926 YYXZ= -2.8425 ZZXY= 2.2669 N-N= 5.123730610422D+02 E-N=-1.923120316925D+03 KE= 3.843523765102D+02 1|1|UNPC-JAKE-PC|SP|RB3LYP|6-31G(d)|C10H12|JAKE|16-Mar-2014|0||# nmr=g iao b3lyp/6-31g(d) geom=connectivity||Title Card Required||0,1|C,0,1.0 06234,-1.110349,0.438951|C,0,1.357275,1.180192,0.428187|C,0,-0.65364,0 .648721,-0.977419|C,0,-1.762027,1.210323,-0.22264|C,0,-2.445639,0.2322 71,0.415401|C,0,-1.873956,-1.111084,0.036116|C,0,-0.62421,-0.753625,-0 .774383|H,0,-0.155265,1.167649,-1.784109|C,0,2.264856,0.583287,-0.4417 89|C,0,2.100748,-0.811708,-0.402379|H,0,2.931837,1.115085,-1.113952|H, 0,2.607915,-1.521894,-1.04751|C,0,0.810833,0.10702,1.322889|H,0,-0.206 022,0.274744,1.687412|H,0,1.465758,0.002032,2.205107|H,0,-0.316311,-1. 430003,-1.563344|H,0,1.303474,2.239847,0.652822|H,0,0.799191,-2.114944 ,0.799657|H,0,-2.573936,-1.657487,-0.615854|H,0,-1.691385,-1.764287,0. 8996|H,0,-1.975863,2.273736,-0.162735|H,0,-3.272239,0.365231,1.105303| Bq,0,0.27141475,-0.00876525,-0.221166|Bq,0,0.88961851,-0.04225096,-1.0 0647028|Bq,0,1.50718584,-0.07570221,-1.79096612|Bq,0,2.13150123,-0.109 51897,-2.58403401|Bq,0,-0.34678901,0.02472046,0.56413828|Bq,0,-0.96741 195,0.05833722,1.35251566||Version=IA32W-G09RevB.01|HF=-388.1667293|RM SD=4.668e-009|Dipole=-0.0954597,-0.1120754,0.0375523|Quadrupole=-1.626 6491,1.8060181,-0.179369,0.7018514,-1.9614968,0.0540859|PG=C01 [X(C10H 12)]||@ KNOWLEDGE IS EXPERIMENT'S DAUGHTER. -- LEONARDO DA VINCI, IN "PENSIERI" CA. 1492 Job cpu time: 0 days 0 hours 4 minutes 7.0 seconds. File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 16 11:18:05 2014.