Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556359/Gau-15430.inp" -scrdir="/scratch/webmo-13362/556359/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 15431. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, 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, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 24-Dec-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. --------------------------------------- #N B3LYP/6-31G(d) NMR Geom=Connectivity --------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,74=-5/1,2,3,8; 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; --------------- C10H18O borneol --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 1 B4 2 A3 3 D2 0 C 5 B5 1 A4 2 D3 0 C 6 B6 5 A5 1 D4 0 H 7 B7 6 A6 5 D5 0 H 7 B8 6 A7 5 D6 0 H 6 B9 5 A8 1 D7 0 H 6 B10 5 A9 1 D8 0 H 5 B11 1 A10 2 D9 0 H 4 B12 3 A11 2 D10 0 H 4 B13 3 A12 2 D11 0 H 3 B14 2 A13 1 D12 0 O 3 B15 2 A14 1 D13 0 H 16 B16 3 A15 2 D14 0 C 2 B17 1 A16 5 D15 0 H 18 B18 2 A17 1 D16 0 H 18 B19 2 A18 1 D17 0 H 18 B20 2 A19 1 D18 0 C 1 B21 2 A20 3 D19 0 H 22 B22 1 A21 2 D20 0 H 22 B23 1 A22 2 D21 0 H 22 B24 1 A23 2 D22 0 C 1 B25 2 A24 3 D23 0 H 26 B26 1 A25 2 D24 0 H 26 B27 1 A26 2 D25 0 H 26 B28 1 A27 2 D26 0 Variables: B1 1.57588 B2 1.55288 B3 1.56223 B4 1.56251 B5 1.54633 B6 1.55944 B7 1.09528 B8 1.09168 B9 1.09506 B10 1.09541 B11 1.09572 B12 1.09552 B13 1.09587 B14 1.09945 B15 1.42754 B16 0.96905 B17 1.52339 B18 1.09734 B19 1.0965 B20 1.09582 B21 1.5399 B22 1.09678 B23 1.0973 B24 1.09217 B25 1.54175 B26 1.09715 B27 1.0968 B28 1.09269 A1 101.18432 A2 103.58176 A3 93.17834 A4 102.73143 A5 102.80696 A6 111.79808 A7 112.65442 A8 111.54787 A9 111.43432 A10 115.30894 A11 111.82113 A12 110.36581 A13 109.34501 A14 109.92477 A15 107.47408 A16 118.17195 A17 111.67679 A18 111.52937 A19 110.25725 A20 114.06847 A21 110.59461 A22 110.10397 A23 113.8295 A24 115.12933 A25 109.98606 A26 110.66218 A27 114.22135 D1 -36.67159 D2 55.75093 D3 55.55732 D4 -36.72584 D5 120.70973 D6 -118.3686 D7 83.25058 D8 -157.36496 D9 -179.73135 D10 122.36096 D11 -118.04586 D12 81.39084 D13 -159.58624 D14 -175.19642 D15 -179.82665 D16 -58.33427 D17 62.472 D18 -177.80374 D19 173.86444 D20 71.25298 D21 -170.53215 D22 -49.78238 D23 -62.63292 D24 174.85526 D25 -67.0237 D26 54.30017 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.575876 3 6 0 1.523389 0.000000 1.877082 4 6 0 2.119532 -0.906918 0.753388 5 6 0 0.878017 -1.289586 -0.086632 6 6 0 0.067928 -2.309993 0.746236 7 6 0 -0.511049 -1.433473 1.898777 8 1 0 -1.605998 -1.454819 1.915272 9 1 0 -0.165355 -1.752420 2.883931 10 1 0 -0.724801 -2.775683 0.151362 11 1 0 0.705333 -3.120055 1.116950 12 1 0 1.114165 -1.628175 -1.101616 13 1 0 2.873648 -0.377931 0.160383 14 1 0 2.603002 -1.787833 1.190636 15 1 0 1.910791 1.025687 1.795385 16 8 0 1.756664 -0.468116 3.205357 17 1 0 2.705538 -0.381507 3.381961 18 6 0 -0.759139 1.107765 2.295097 19 1 0 -0.388046 2.101618 2.014551 20 1 0 -1.831607 1.072653 2.069497 21 1 0 -0.641544 1.005860 3.379812 22 6 0 -1.397969 -0.150277 -0.628016 23 1 0 -1.985918 0.764342 -0.484075 24 1 0 -1.310113 -0.311312 -1.709878 25 1 0 -1.978595 -0.979974 -0.218967 26 6 0 0.641647 1.239605 -0.654724 27 1 0 0.679356 1.111322 -1.743700 28 1 0 0.041830 2.136182 -0.456394 29 1 0 1.660404 1.447344 -0.318639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.575876 0.000000 3 C 2.417468 1.552881 0.000000 4 C 2.425389 2.447734 1.562234 0.000000 5 C 1.562514 2.279886 2.436331 1.547071 0.000000 6 C 2.428487 2.455399 2.955206 2.485507 1.546332 7 C 2.433386 1.555725 2.488826 2.917042 2.427356 8 H 2.892057 2.193381 3.451235 3.940780 3.194567 9 H 3.378665 2.193018 2.633738 3.236479 3.182309 10 H 2.872744 3.202966 3.966973 3.456146 2.198670 11 H 3.388188 3.231540 3.313874 2.651436 2.197509 12 H 2.259618 3.325850 3.419219 2.229802 1.095719 13 H 2.902828 3.225571 2.216549 1.095525 2.207867 14 H 3.374845 3.181254 2.198436 1.095874 2.203461 15 H 2.815415 2.179757 1.099449 2.205514 3.157388 16 O 3.685012 2.441354 1.427538 2.517215 3.504857 17 H 4.347775 3.275275 1.951329 2.743876 4.024373 18 C 2.659118 1.523389 2.571345 3.837000 3.755024 19 H 2.936970 2.181700 2.844166 4.114580 4.185469 20 H 2.964488 2.179227 3.527550 4.611111 4.191793 21 H 3.584196 2.162757 2.820796 4.263844 4.426553 22 C 1.539904 2.614200 3.851289 3.854037 2.602159 23 H 2.182297 2.961670 4.298199 4.602081 3.546647 24 H 2.176464 3.550985 4.581695 4.264375 2.894799 25 H 2.218813 2.845461 4.197339 4.212536 2.876387 26 C 1.541751 2.631333 2.953664 2.962176 2.602961 27 H 2.176476 3.565970 3.880398 3.518927 2.923986 28 H 2.184792 2.948753 3.493336 3.878257 3.545676 29 H 2.225595 2.905328 2.633395 2.627278 2.856001 6 7 8 9 10 6 C 0.000000 7 C 1.559440 0.000000 8 H 2.213594 1.095282 0.000000 9 H 2.221498 1.091678 1.761341 0.000000 10 H 1.095062 2.213746 2.373303 2.971023 0.000000 11 H 1.095406 2.221575 2.958476 2.398072 1.759612 12 H 2.230256 3.417833 4.065828 4.187743 2.503702 13 H 3.456610 3.948716 4.930168 4.306098 4.324133 14 H 2.626165 3.213152 4.283886 3.245351 3.623563 15 H 3.952672 3.453038 4.305240 3.634995 4.909131 16 O 3.505940 2.789550 3.734354 2.333861 4.561733 17 H 4.197987 3.694983 4.678944 3.220165 5.285458 18 C 3.842406 2.583894 2.725486 2.979926 4.435983 19 H 4.612900 3.539124 3.760519 3.957148 5.231915 20 H 4.098969 2.837902 2.542203 3.379458 4.440039 21 H 4.293478 2.856718 3.021587 2.842668 4.972915 22 C 2.949880 2.969495 2.865907 4.052157 2.820167 23 H 3.896599 3.561406 3.290271 4.581703 3.811296 24 H 3.453436 3.862660 3.812725 4.948772 3.143236 25 H 2.624657 2.616141 2.217946 3.675934 2.221197 26 C 3.858949 3.872264 4.349335 4.703781 4.317348 27 H 4.275396 4.600074 5.019561 5.507224 4.546616 28 H 4.606025 4.312185 4.608191 5.130489 5.008343 29 H 4.217525 4.234530 4.907371 4.881428 4.872787 11 12 13 14 15 11 H 0.000000 12 H 2.704605 0.000000 13 H 3.624343 2.500307 0.000000 14 H 2.319783 2.737983 1.767058 0.000000 15 H 4.370421 4.008766 2.360184 2.959860 0.000000 16 O 3.535466 4.506501 3.244635 2.552849 2.059908 17 H 4.078081 4.918243 3.225963 2.605795 2.264738 18 C 4.626789 4.746819 4.467823 4.572561 2.717532 19 H 5.409901 5.087090 4.497194 4.975242 2.547610 20 H 4.992215 5.101764 5.280941 5.349816 3.752718 21 H 4.894670 5.486698 4.963485 4.808772 3.004201 22 C 4.035885 2.952845 4.349726 4.690080 4.266575 23 H 4.989454 3.964342 5.033438 5.511483 4.522011 24 H 4.465648 2.825107 4.583249 5.089751 4.944558 25 H 3.683489 3.280914 4.904144 4.861137 4.817428 26 C 4.706328 2.940603 2.874483 4.051870 2.767584 27 H 5.107694 2.847134 3.264709 4.551466 3.748184 28 H 5.526633 3.966937 3.836714 4.966911 3.129972 29 H 4.882029 3.220286 2.243446 3.692258 2.170158 16 17 18 19 20 16 O 0.000000 17 H 0.969047 0.000000 18 C 3.105034 3.924690 0.000000 19 H 3.552651 4.195948 1.097342 0.000000 20 H 4.066920 4.941946 1.096502 1.773600 0.000000 21 H 2.820362 3.623224 1.095819 1.768866 1.771338 22 C 4.974684 5.742138 3.245823 3.615818 2.993355 23 H 5.397942 6.186191 3.057241 3.253403 2.576741 24 H 5.795622 6.485153 4.284528 4.532528 4.058447 25 H 5.093147 5.938514 3.488014 4.124882 3.077653 26 C 4.365753 4.814819 3.268185 2.988037 3.683238 27 H 5.305504 5.710197 4.287326 4.030444 4.565841 28 H 4.809515 5.307265 3.044650 2.508298 3.319787 29 H 4.012081 4.258103 3.577865 3.173011 4.247085 21 22 23 24 25 21 H 0.000000 22 C 4.239283 0.000000 23 H 4.098206 1.096783 0.000000 24 H 5.299705 1.097304 1.765315 0.000000 25 H 4.322320 1.092174 1.764362 1.765444 0.000000 26 C 4.240130 2.468303 2.675649 2.707039 3.461515 27 H 5.292096 2.674259 2.968288 2.446021 3.709855 28 H 4.057229 2.707466 2.448361 3.064180 3.721413 29 H 4.378632 3.464354 3.713425 3.721879 4.375399 26 27 28 29 26 C 0.000000 27 H 1.097153 0.000000 28 H 1.096798 1.764634 0.000000 29 H 1.092691 1.762431 1.764442 0.000000 Stoichiometry C10H18O Framework group C1[X(C10H18O)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.094056 0.005663 0.285200 2 6 0 -0.192869 0.668096 -0.338012 3 6 0 -1.273621 0.262089 0.700532 4 6 0 -0.846946 -1.178049 1.130095 5 6 0 0.450036 -1.417494 0.321434 6 6 0 0.028918 -1.638540 -1.149940 7 6 0 -0.436229 -0.217729 -1.593548 8 1 0 0.146435 0.154158 -2.443162 9 1 0 -1.487962 -0.191527 -1.884979 10 1 0 0.864739 -2.001357 -1.757334 11 1 0 -0.769864 -2.383821 -1.230051 12 1 0 1.088168 -2.210213 0.727617 13 1 0 -0.680070 -1.248068 2.210569 14 1 0 -1.628547 -1.900866 0.870143 15 1 0 -1.233363 0.951100 1.556354 16 8 0 -2.570983 0.346931 0.111026 17 1 0 -3.219471 0.161932 0.806936 18 6 0 -0.163530 2.163367 -0.627872 19 1 0 0.042286 2.747837 0.277773 20 1 0 0.602026 2.414100 -1.371763 21 1 0 -1.132254 2.492896 -1.020051 22 6 0 2.345742 0.104615 -0.606313 23 1 0 2.716078 1.136490 -0.638214 24 1 0 3.151917 -0.515704 -0.194778 25 1 0 2.179544 -0.215132 -1.637324 26 6 0 1.501709 0.544018 1.671198 27 1 0 2.347106 -0.034337 2.064333 28 1 0 1.830863 1.587798 1.599461 29 1 0 0.706634 0.503045 2.419630 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4736391 1.1073734 1.0391284 Standard basis: 6-31G(d) (6D, 7F) There are 201 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 380 primitive gaussians, 201 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 713.8293564698 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 1.41D-03 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -467.114888376 A.U. after 13 cycles NFock= 13 Conv=0.54D-08 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 201 NBasis= 201 NAE= 43 NBE= 43 NFC= 0 NFV= 0 NROrb= 201 NOA= 43 NOB= 43 NVA= 158 NVB= 158 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 6100 IOpCl= 0 I1Cent= 7 NGrid= 29 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 6127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 2.26D-13 3.33D-08 XBig12= 9.37D+00 5.14D-01. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 2.26D-13 3.33D-08 XBig12= 8.83D-03 1.42D-02. 3 vectors produced by pass 2 Test12= 2.26D-13 3.33D-08 XBig12= 1.23D-05 1.23D-03. 3 vectors produced by pass 3 Test12= 2.26D-13 3.33D-08 XBig12= 3.23D-08 5.82D-05. 3 vectors produced by pass 4 Test12= 2.26D-13 3.33D-08 XBig12= 6.35D-11 2.00D-06. 2 vectors produced by pass 5 Test12= 2.26D-13 3.33D-08 XBig12= 1.12D-13 6.09D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 17 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 139.0359 Anisotropy = 15.2175 XX= 141.6631 YX= -3.2366 ZX= 4.5989 XY= -0.7444 YY= 145.7722 ZY= -5.5064 XZ= 4.4328 YZ= -6.0164 ZZ= 129.6724 Eigenvalues: 126.8686 141.0581 149.1809 2 C Isotropic = 136.9498 Anisotropy = 31.4094 XX= 149.2234 YX= -16.8149 ZX= 12.9431 XY= -0.2178 YY= 135.3091 ZY= -3.6864 XZ= 7.9949 YZ= -8.5364 ZZ= 126.3168 Eigenvalues: 121.5990 131.3609 157.8894 3 C Isotropic = 113.3958 Anisotropy = 35.1399 XX= 135.5117 YX= 7.3701 ZX= 6.4802 XY= 1.1761 YY= 107.2911 ZY= -11.3261 XZ= 6.4665 YZ= -9.2952 ZZ= 97.3847 Eigenvalues: 89.5897 113.7754 136.8224 4 C Isotropic = 148.4912 Anisotropy = 19.4446 XX= 159.2999 YX= -3.7961 ZX= 0.2750 XY= -2.8223 YY= 156.3153 ZY= 4.5497 XZ= 0.4465 YZ= -0.7845 ZZ= 129.8585 Eigenvalues: 129.7131 154.3063 161.4543 5 C Isotropic = 142.0568 Anisotropy = 37.4438 XX= 134.8732 YX= 16.6301 ZX= 0.0680 XY= -1.3363 YY= 164.2108 ZY= -8.9509 XZ= 6.7285 YZ= -5.1808 ZZ= 127.0862 Eigenvalues: 123.5868 135.5642 167.0193 6 C Isotropic = 159.1546 Anisotropy = 21.6106 XX= 151.0713 YX= 0.7020 ZX= 7.1854 XY= 5.0403 YY= 154.2946 ZY= -3.9561 XZ= 3.9138 YZ= 5.2086 ZZ= 172.0981 Eigenvalues: 148.4859 155.4163 173.5617 7 C Isotropic = 161.6664 Anisotropy = 35.0919 XX= 139.2298 YX= 0.8735 ZX= 1.4944 XY= -0.2353 YY= 181.7276 ZY= 6.6133 XZ= 6.0469 YZ= 9.9455 ZZ= 164.0418 Eigenvalues: 138.6493 161.2889 185.0610 8 H Isotropic = 30.8126 Anisotropy = 8.4232 XX= 27.6937 YX= 0.0819 ZX= -1.4230 XY= 0.2692 YY= 29.1378 ZY= -1.9469 XZ= -1.6904 YZ= -1.9732 ZZ= 35.6065 Eigenvalues: 27.3703 28.6396 36.4281 9 H Isotropic = 29.7328 Anisotropy = 7.6561 XX= 32.3350 YX= -0.7185 ZX= 3.1685 XY= -0.5924 YY= 26.3922 ZY= 0.5523 XZ= 3.4375 YZ= 0.7669 ZZ= 30.4713 Eigenvalues: 25.9668 28.3948 34.8369 10 H Isotropic = 30.3095 Anisotropy = 9.9751 XX= 29.2132 YX= -2.3235 ZX= -3.0758 XY= -2.0253 YY= 30.7724 ZY= 3.9341 XZ= -3.5448 YZ= 4.3394 ZZ= 30.9431 Eigenvalues: 26.2493 27.7198 36.9596 11 H Isotropic = 30.7898 Anisotropy = 9.7606 XX= 29.5301 YX= 3.5261 ZX= 1.2156 XY= 3.7896 YY= 34.4040 ZY= 2.4914 XZ= 1.4926 YZ= 2.5873 ZZ= 28.4352 Eigenvalues: 27.5004 27.5720 37.2969 12 H Isotropic = 30.4405 Anisotropy = 8.7383 XX= 29.2236 YX= -2.5918 ZX= 1.0056 XY= -3.9723 YY= 33.3440 ZY= -2.7035 XZ= 1.5827 YZ= -2.4556 ZZ= 28.7540 Eigenvalues: 27.3668 27.6887 36.2661 13 H Isotropic = 30.0253 Anisotropy = 8.0465 XX= 27.8433 YX= 0.8276 ZX= -1.0034 XY= 1.4198 YY= 27.8568 ZY= -2.3404 XZ= -1.3122 YZ= -2.2783 ZZ= 34.3758 Eigenvalues: 26.6020 28.0843 35.3897 14 H Isotropic = 31.1625 Anisotropy = 8.0891 XX= 32.4011 YX= 3.2809 ZX= -1.5947 XY= 3.9999 YY= 32.1377 ZY= -1.0580 XZ= -1.9627 YZ= -1.6211 ZZ= 28.9485 Eigenvalues: 28.1610 28.7712 36.5552 15 H Isotropic = 27.9574 Anisotropy = 3.4842 XX= 29.6295 YX= -0.6147 ZX= 0.9322 XY= -2.1335 YY= 25.7697 ZY= 2.2231 XZ= -0.0800 YZ= 2.7126 ZZ= 28.4729 Eigenvalues: 23.9610 29.6309 30.2802 16 O Isotropic = 271.9813 Anisotropy = 47.7134 XX= 288.0543 YX= 2.4278 ZX= -13.1914 XY= 10.1164 YY= 264.1864 ZY= -8.1051 XZ= -28.4941 YZ= -18.3171 ZZ= 263.7030 Eigenvalues: 246.9524 265.2012 303.7902 17 H Isotropic = 31.8065 Anisotropy = 18.1979 XX= 39.9431 YX= 1.0295 ZX= -7.0143 XY= 0.8930 YY= 23.4946 ZY= -2.7858 XZ= -6.3715 YZ= -1.7550 ZZ= 31.9818 Eigenvalues: 22.8864 28.5947 43.9385 18 C Isotropic = 173.6480 Anisotropy = 26.5180 XX= 159.1356 YX= 1.7561 ZX= -5.5716 XY= 5.1823 YY= 190.9377 ZY= 1.4053 XZ= -5.8652 YZ= -1.2569 ZZ= 170.8708 Eigenvalues: 156.5040 173.1134 191.3267 19 H Isotropic = 31.3238 Anisotropy = 9.1370 XX= 27.6685 YX= 0.0114 ZX= 1.0775 XY= 0.3348 YY= 35.6394 ZY= 3.9876 XZ= 1.3230 YZ= 2.8127 ZZ= 30.6637 Eigenvalues: 27.0890 29.4674 37.4152 20 H Isotropic = 31.3933 Anisotropy = 8.7422 XX= 30.2562 YX= 1.2075 ZX= -2.8755 XY= 2.1383 YY= 32.9777 ZY= -3.8204 XZ= -3.1256 YZ= -3.4889 ZZ= 30.9460 Eigenvalues: 27.1812 29.7773 37.2214 21 H Isotropic = 30.7237 Anisotropy = 9.2732 XX= 31.8386 YX= -2.8657 ZX= 2.2801 XY= -3.4783 YY= 32.9473 ZY= -2.6641 XZ= 2.2003 YZ= -2.7357 ZZ= 27.3851 Eigenvalues: 26.0922 29.1730 36.9058 22 C Isotropic = 168.5490 Anisotropy = 32.0614 XX= 177.9290 YX= 0.8136 ZX= -17.7875 XY= 1.4312 YY= 155.8183 ZY= -0.0602 XZ= -11.5831 YZ= 0.3745 ZZ= 171.8998 Eigenvalues: 155.6397 160.0841 189.9233 23 H Isotropic = 31.2709 Anisotropy = 8.5017 XX= 33.1307 YX= 4.0006 ZX= -1.8483 XY= 3.0213 YY= 32.3852 ZY= -1.0132 XZ= -1.9846 YZ= -1.8114 ZZ= 28.2969 Eigenvalues: 27.6163 29.2578 36.9388 24 H Isotropic = 31.4140 Anisotropy = 9.6078 XX= 36.6850 YX= -3.3649 ZX= 0.4365 XY= -2.9242 YY= 29.0809 ZY= -0.4003 XZ= -0.3731 YZ= -0.2783 ZZ= 28.4760 Eigenvalues: 27.8064 28.6164 37.8192 25 H Isotropic = 30.9214 Anisotropy = 8.2604 XX= 31.8818 YX= 0.4580 ZX= -3.5954 XY= 0.7375 YY= 26.5285 ZY= 1.8693 XZ= -2.1102 YZ= 2.2231 ZZ= 34.3540 Eigenvalues: 25.7309 30.6050 36.4284 26 C Isotropic = 169.3612 Anisotropy = 30.4787 XX= 162.4955 YX= 3.9572 ZX= 7.5291 XY= 1.6627 YY= 160.0907 ZY= 9.1581 XZ= 1.0232 YZ= 10.2406 ZZ= 185.4975 Eigenvalues: 156.4927 161.9106 189.6803 27 H Isotropic = 31.3606 Anisotropy = 9.5408 XX= 33.0113 YX= -1.9701 ZX= 4.1089 XY= -1.4188 YY= 28.3151 ZY= -0.6848 XZ= 4.8519 YZ= -1.0666 ZZ= 32.7553 Eigenvalues: 27.5948 28.7658 37.7211 28 H Isotropic = 31.2594 Anisotropy = 8.3393 XX= 29.5469 YX= 2.9300 ZX= 1.9677 XY= 2.5376 YY= 33.9591 ZY= 1.8071 XZ= 2.5434 YZ= 3.0431 ZZ= 30.2722 Eigenvalues: 27.5530 29.4062 36.8189 29 H Isotropic = 31.1875 Anisotropy = 8.2303 XX= 30.8208 YX= 1.3550 ZX= -0.5300 XY= 0.8950 YY= 26.5946 ZY= 1.9210 XZ= -2.1059 YZ= 1.6015 ZZ= 36.1471 Eigenvalues: 25.9066 30.9815 36.6744 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13869 -10.22457 -10.18798 -10.18194 -10.17787 Alpha occ. eigenvalues -- -10.17205 -10.16967 -10.16899 -10.16745 -10.16437 Alpha occ. eigenvalues -- -10.16340 -1.01127 -0.86437 -0.75202 -0.74472 Alpha occ. eigenvalues -- -0.72897 -0.67069 -0.65641 -0.62229 -0.59689 Alpha occ. eigenvalues -- -0.53779 -0.50812 -0.49133 -0.46957 -0.45884 Alpha occ. eigenvalues -- -0.43650 -0.42940 -0.40473 -0.39778 -0.39084 Alpha occ. eigenvalues -- -0.38278 -0.37708 -0.37055 -0.36423 -0.35006 Alpha occ. eigenvalues -- -0.33608 -0.32411 -0.31495 -0.30532 -0.30492 Alpha occ. eigenvalues -- -0.28003 -0.27717 -0.25505 Alpha virt. eigenvalues -- 0.06817 0.08605 0.10820 0.11624 0.11996 Alpha virt. eigenvalues -- 0.13800 0.14874 0.14997 0.16254 0.16842 Alpha virt. eigenvalues -- 0.17030 0.17675 0.19129 0.19359 0.20381 Alpha virt. eigenvalues -- 0.20742 0.21017 0.22224 0.22666 0.24170 Alpha virt. eigenvalues -- 0.24950 0.25268 0.26560 0.27211 0.27687 Alpha virt. eigenvalues -- 0.28371 0.30039 0.31748 0.33478 0.34923 Alpha virt. eigenvalues -- 0.50696 0.51249 0.52030 0.52404 0.53264 Alpha virt. eigenvalues -- 0.55142 0.57348 0.58352 0.61316 0.62745 Alpha virt. eigenvalues -- 0.64807 0.66350 0.67057 0.68172 0.68460 Alpha virt. eigenvalues -- 0.70771 0.72789 0.73669 0.75097 0.75700 Alpha virt. eigenvalues -- 0.78646 0.80999 0.84212 0.84650 0.85473 Alpha virt. eigenvalues -- 0.86253 0.87258 0.88963 0.89676 0.89794 Alpha virt. eigenvalues -- 0.90433 0.90830 0.91387 0.91667 0.92562 Alpha virt. eigenvalues -- 0.93226 0.95229 0.95409 0.95901 0.96631 Alpha virt. eigenvalues -- 0.96778 0.98737 0.99476 1.01431 1.01994 Alpha virt. eigenvalues -- 1.02410 1.03632 1.05099 1.08884 1.17468 Alpha virt. eigenvalues -- 1.26581 1.30049 1.31936 1.34154 1.37264 Alpha virt. eigenvalues -- 1.40714 1.41449 1.47239 1.49643 1.60182 Alpha virt. eigenvalues -- 1.61974 1.63109 1.66909 1.70307 1.71336 Alpha virt. eigenvalues -- 1.73901 1.76202 1.76640 1.79294 1.80328 Alpha virt. eigenvalues -- 1.82033 1.85629 1.87554 1.88557 1.89850 Alpha virt. eigenvalues -- 1.92953 1.94615 1.97437 1.99630 2.00149 Alpha virt. eigenvalues -- 2.03388 2.05388 2.07803 2.08906 2.11414 Alpha virt. eigenvalues -- 2.14217 2.15569 2.17370 2.17550 2.20359 Alpha virt. eigenvalues -- 2.21340 2.23623 2.26286 2.29171 2.30602 Alpha virt. eigenvalues -- 2.33074 2.36718 2.38129 2.41120 2.42055 Alpha virt. eigenvalues -- 2.44579 2.45984 2.48159 2.51341 2.54012 Alpha virt. eigenvalues -- 2.56027 2.57723 2.67777 2.70742 2.73652 Alpha virt. eigenvalues -- 2.78739 2.81969 2.82681 2.83523 2.87662 Alpha virt. eigenvalues -- 2.89845 3.02884 3.88037 4.15089 4.29212 Alpha virt. eigenvalues -- 4.30767 4.30878 4.33453 4.42063 4.59887 Alpha virt. eigenvalues -- 4.68215 4.78915 4.89207 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.916279 0.357332 -0.064974 -0.052603 0.369470 -0.059630 2 C 0.357332 4.895788 0.390229 -0.069537 -0.024127 -0.060958 3 C -0.064974 0.390229 4.860617 0.327348 -0.056574 -0.014974 4 C -0.052603 -0.069537 0.327348 5.244471 0.357574 -0.033999 5 C 0.369470 -0.024127 -0.056574 0.357574 4.982046 0.383069 6 C -0.059630 -0.060958 -0.014974 -0.033999 0.383069 5.082750 7 C -0.063130 0.384309 -0.035495 -0.022976 -0.065721 0.347054 8 H -0.002865 -0.036586 0.005284 -0.000222 0.002282 -0.031469 9 H 0.005786 -0.028370 -0.014457 0.001405 0.001095 -0.025094 10 H -0.002403 0.001149 0.000020 0.004882 -0.032226 0.365581 11 H 0.004956 0.001502 0.000481 -0.010040 -0.030660 0.364737 12 H -0.035352 0.005495 0.005431 -0.036938 0.356957 -0.039874 13 H -0.003525 0.003333 -0.023002 0.346057 -0.027693 0.004998 14 H 0.005288 -0.000945 -0.028319 0.347105 -0.023756 -0.009744 15 H -0.001347 -0.049081 0.365542 -0.058540 0.003595 -0.000152 16 O 0.002344 -0.045691 0.228063 -0.043972 0.001702 0.000988 17 H -0.000303 0.006784 -0.021110 -0.003219 0.000076 -0.000113 18 C -0.040459 0.369773 -0.051903 0.008867 0.004443 0.006617 19 H -0.005968 -0.026980 -0.004853 -0.000079 0.000213 -0.000233 20 H -0.005762 -0.026447 0.005168 -0.000227 0.000221 -0.000012 21 H 0.004867 -0.027485 -0.006133 0.000149 -0.000190 -0.000061 22 C 0.375570 -0.042773 0.005294 0.005572 -0.048018 -0.005564 23 H -0.028595 -0.005513 0.000007 -0.000185 0.005040 0.000082 24 H -0.029108 0.004785 -0.000129 -0.000007 -0.004894 -0.000576 25 H -0.027179 -0.006152 0.000086 0.000054 -0.005336 0.002051 26 C 0.370525 -0.044781 -0.007948 -0.006308 -0.049957 0.005348 27 H -0.028880 0.004616 0.000154 -0.000445 -0.004442 -0.000025 28 H -0.028528 -0.005530 -0.000410 0.000036 0.005050 -0.000177 29 H -0.028397 -0.005492 0.002084 0.002350 -0.005495 0.000075 7 8 9 10 11 12 1 C -0.063130 -0.002865 0.005786 -0.002403 0.004956 -0.035352 2 C 0.384309 -0.036586 -0.028370 0.001149 0.001502 0.005495 3 C -0.035495 0.005284 -0.014457 0.000020 0.000481 0.005431 4 C -0.022976 -0.000222 0.001405 0.004882 -0.010040 -0.036938 5 C -0.065721 0.002282 0.001095 -0.032226 -0.030660 0.356957 6 C 0.347054 -0.031469 -0.025094 0.365581 0.364737 -0.039874 7 C 5.135827 0.364035 0.362985 -0.029634 -0.028416 0.006146 8 H 0.364035 0.612609 -0.035653 -0.012231 0.003828 -0.000180 9 H 0.362985 -0.035653 0.551817 0.003658 -0.006862 -0.000116 10 H -0.029634 -0.012231 0.003658 0.606630 -0.038094 -0.003262 11 H -0.028416 0.003828 -0.006862 -0.038094 0.598856 0.000964 12 H 0.006146 -0.000180 -0.000116 -0.003262 0.000964 0.637892 13 H 0.000140 0.000017 -0.000038 -0.000211 0.000181 -0.003921 14 H 0.000650 0.000017 0.000155 0.000209 0.006614 0.000580 15 H 0.006766 -0.000162 0.000610 0.000021 0.000011 -0.000264 16 O -0.009328 0.000322 0.015270 -0.000006 0.000209 -0.000069 17 H 0.000613 0.000000 -0.000632 0.000000 0.000002 0.000001 18 C -0.056232 -0.004827 0.000656 -0.000135 -0.000119 -0.000213 19 H 0.005283 0.000017 -0.000146 0.000004 0.000004 -0.000001 20 H -0.005213 0.004572 -0.000267 -0.000023 0.000002 0.000000 21 H -0.003590 -0.000383 0.002226 0.000001 -0.000004 0.000004 22 C -0.011146 0.000333 0.000246 0.001360 0.000253 -0.001956 23 H -0.000285 0.000178 -0.000009 -0.000039 -0.000001 -0.000089 24 H 0.000155 -0.000059 -0.000000 0.000329 -0.000014 0.002777 25 H 0.003443 0.002216 -0.000075 0.001593 -0.000042 -0.000122 26 C 0.006463 -0.000046 -0.000150 -0.000022 -0.000158 -0.001824 27 H -0.000143 -0.000000 0.000003 -0.000004 -0.000000 0.002383 28 H 0.000018 -0.000004 -0.000002 -0.000000 0.000004 -0.000088 29 H 0.000050 0.000000 -0.000001 -0.000001 -0.000001 -0.000143 13 14 15 16 17 18 1 C -0.003525 0.005288 -0.001347 0.002344 -0.000303 -0.040459 2 C 0.003333 -0.000945 -0.049081 -0.045691 0.006784 0.369773 3 C -0.023002 -0.028319 0.365542 0.228063 -0.021110 -0.051903 4 C 0.346057 0.347105 -0.058540 -0.043972 -0.003219 0.008867 5 C -0.027693 -0.023756 0.003595 0.001702 0.000076 0.004443 6 C 0.004998 -0.009744 -0.000152 0.000988 -0.000113 0.006617 7 C 0.000140 0.000650 0.006766 -0.009328 0.000613 -0.056232 8 H 0.000017 0.000017 -0.000162 0.000322 0.000000 -0.004827 9 H -0.000038 0.000155 0.000610 0.015270 -0.000632 0.000656 10 H -0.000211 0.000209 0.000021 -0.000006 0.000000 -0.000135 11 H 0.000181 0.006614 0.000011 0.000209 0.000002 -0.000119 12 H -0.003921 0.000580 -0.000264 -0.000069 0.000001 -0.000213 13 H 0.609027 -0.034450 -0.008895 0.002709 0.000249 -0.000186 14 H -0.034450 0.594123 0.005079 0.002085 0.001697 -0.000169 15 H -0.008895 0.005079 0.672952 -0.041712 -0.004901 -0.009253 16 O 0.002709 0.002085 -0.041712 8.290169 0.229668 0.000785 17 H 0.000249 0.001697 -0.004901 0.229668 0.402453 -0.000104 18 C -0.000186 -0.000169 -0.009253 0.000785 -0.000104 5.162026 19 H -0.000015 0.000003 0.005259 -0.000158 -0.000009 0.361357 20 H 0.000004 0.000004 -0.000061 -0.000034 0.000010 0.364779 21 H -0.000006 -0.000005 -0.000040 0.006031 -0.000316 0.368978 22 C -0.000023 -0.000170 -0.000153 -0.000045 0.000003 -0.002908 23 H 0.000001 0.000004 -0.000005 -0.000000 0.000000 0.001857 24 H -0.000011 -0.000000 0.000001 0.000000 -0.000000 0.000007 25 H -0.000001 -0.000001 -0.000002 -0.000000 0.000000 -0.000191 26 C 0.000820 0.000263 0.001286 0.000135 0.000008 -0.003726 27 H 0.000207 -0.000008 -0.000020 -0.000001 -0.000001 -0.000004 28 H -0.000045 -0.000000 0.000347 -0.000004 0.000000 0.001642 29 H 0.002287 -0.000060 0.002621 -0.000019 0.000006 -0.000072 19 20 21 22 23 24 1 C -0.005968 -0.005762 0.004867 0.375570 -0.028595 -0.029108 2 C -0.026980 -0.026447 -0.027485 -0.042773 -0.005513 0.004785 3 C -0.004853 0.005168 -0.006133 0.005294 0.000007 -0.000129 4 C -0.000079 -0.000227 0.000149 0.005572 -0.000185 -0.000007 5 C 0.000213 0.000221 -0.000190 -0.048018 0.005040 -0.004894 6 C -0.000233 -0.000012 -0.000061 -0.005564 0.000082 -0.000576 7 C 0.005283 -0.005213 -0.003590 -0.011146 -0.000285 0.000155 8 H 0.000017 0.004572 -0.000383 0.000333 0.000178 -0.000059 9 H -0.000146 -0.000267 0.002226 0.000246 -0.000009 -0.000000 10 H 0.000004 -0.000023 0.000001 0.001360 -0.000039 0.000329 11 H 0.000004 0.000002 -0.000004 0.000253 -0.000001 -0.000014 12 H -0.000001 0.000000 0.000004 -0.001956 -0.000089 0.002777 13 H -0.000015 0.000004 -0.000006 -0.000023 0.000001 -0.000011 14 H 0.000003 0.000004 -0.000005 -0.000170 0.000004 -0.000000 15 H 0.005259 -0.000061 -0.000040 -0.000153 -0.000005 0.000001 16 O -0.000158 -0.000034 0.006031 -0.000045 -0.000000 0.000000 17 H -0.000009 0.000010 -0.000316 0.000003 0.000000 -0.000000 18 C 0.361357 0.364779 0.368978 -0.002908 0.001857 0.000007 19 H 0.589689 -0.031547 -0.030911 -0.000198 0.000163 -0.000014 20 H -0.031547 0.583193 -0.031338 0.002032 0.002053 -0.000066 21 H -0.030911 -0.031338 0.558257 -0.000030 -0.000064 0.000002 22 C -0.000198 0.002032 -0.000030 5.160997 0.366600 0.366801 23 H 0.000163 0.002053 -0.000064 0.366600 0.581358 -0.032735 24 H -0.000014 -0.000066 0.000002 0.366801 -0.032735 0.584739 25 H 0.000025 0.000200 -0.000018 0.367221 -0.030459 -0.030462 26 C 0.001930 -0.000118 -0.000026 -0.068260 -0.005355 -0.004710 27 H -0.000073 -0.000015 0.000002 -0.005128 -0.000352 0.004834 28 H 0.002788 0.000123 -0.000090 -0.004881 0.004779 -0.000325 29 H 0.000028 0.000011 -0.000012 0.005639 0.000001 -0.000035 25 26 27 28 29 1 C -0.027179 0.370525 -0.028880 -0.028528 -0.028397 2 C -0.006152 -0.044781 0.004616 -0.005530 -0.005492 3 C 0.000086 -0.007948 0.000154 -0.000410 0.002084 4 C 0.000054 -0.006308 -0.000445 0.000036 0.002350 5 C -0.005336 -0.049957 -0.004442 0.005050 -0.005495 6 C 0.002051 0.005348 -0.000025 -0.000177 0.000075 7 C 0.003443 0.006463 -0.000143 0.000018 0.000050 8 H 0.002216 -0.000046 -0.000000 -0.000004 0.000000 9 H -0.000075 -0.000150 0.000003 -0.000002 -0.000001 10 H 0.001593 -0.000022 -0.000004 -0.000000 -0.000001 11 H -0.000042 -0.000158 -0.000000 0.000004 -0.000001 12 H -0.000122 -0.001824 0.002383 -0.000088 -0.000143 13 H -0.000001 0.000820 0.000207 -0.000045 0.002287 14 H -0.000001 0.000263 -0.000008 -0.000000 -0.000060 15 H -0.000002 0.001286 -0.000020 0.000347 0.002621 16 O -0.000000 0.000135 -0.000001 -0.000004 -0.000019 17 H 0.000000 0.000008 -0.000001 0.000000 0.000006 18 C -0.000191 -0.003726 -0.000004 0.001642 -0.000072 19 H 0.000025 0.001930 -0.000073 0.002788 0.000028 20 H 0.000200 -0.000118 -0.000015 0.000123 0.000011 21 H -0.000018 -0.000026 0.000002 -0.000090 -0.000012 22 C 0.367221 -0.068260 -0.005128 -0.004881 0.005639 23 H -0.030459 -0.005355 -0.000352 0.004779 0.000001 24 H -0.030462 -0.004710 0.004834 -0.000325 -0.000035 25 H 0.569872 0.005642 -0.000013 -0.000026 -0.000196 26 C 0.005642 5.172275 0.366379 0.366644 0.365312 27 H -0.000013 0.366379 0.583716 -0.032459 -0.030526 28 H -0.000026 0.366644 -0.032459 0.578740 -0.030972 29 H -0.000196 0.365312 -0.030526 -0.030972 0.578595 Mulliken charges: 1 1 C 0.096593 2 C 0.081351 3 C 0.134474 4 C -0.306572 5 C -0.093742 6 C -0.280697 7 C -0.292625 8 H 0.128975 9 H 0.165959 10 H 0.132856 11 H 0.131810 12 H 0.105782 13 H 0.131992 14 H 0.133752 15 H 0.110496 16 O -0.639440 17 H 0.389136 18 C -0.481284 19 H 0.134421 20 H 0.138761 21 H 0.160183 22 C -0.466667 23 H 0.141565 24 H 0.138715 25 H 0.147873 26 C -0.469641 27 H 0.140241 28 H 0.143370 29 H 0.142363 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.096593 2 C 0.081351 3 C 0.244970 4 C -0.040828 5 C 0.012040 6 C -0.016031 7 C 0.002309 16 O -0.250304 18 C -0.047919 22 C -0.038514 26 C -0.043667 Electronic spatial extent (au): = 1549.3226 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0383 Y= -0.3344 Z= 1.3630 Tot= 1.4039 Quadrupole moment (field-independent basis, Debye-Ang): XX= -67.7354 YY= -70.4486 ZZ= -68.3951 XY= 1.1340 XZ= -4.3964 YZ= 0.1763 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1243 YY= -1.5889 ZZ= 0.4646 XY= 1.1340 XZ= -4.3964 YZ= 0.1763 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -27.4823 YYY= 1.0575 ZZZ= 1.7715 XYY= -2.6970 XXY= -3.8241 XXZ= 14.1943 XZZ= -8.2410 YZZ= 1.1725 YYZ= 0.6536 XYZ= -1.2526 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -807.6615 YYYY= -647.8354 ZZZZ= -557.5736 XXXY= 0.8260 XXXZ= -44.1959 YYYX= -0.1389 YYYZ= 2.2140 ZZZX= -12.3171 ZZZY= -1.5770 XXYY= -250.5116 XXZZ= -226.3761 YYZZ= -200.8445 XXYZ= 0.2742 YYXZ= 0.2762 ZZXY= -4.9688 N-N= 7.138293564698D+02 E-N=-2.511346134356D+03 KE= 4.626376451206D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\SP\RB3LYP\6-31G(d)\C10H18O1\BESSELMAN\24-Dec-2020 \0\\#N B3LYP/6-31G(d) NMR Geom=Connectivity\\C10H18O borneol\\0,1\C\C, 1,1.575876069\C,2,1.552880592,1,101.1843152\C,3,1.562234108,2,103.5817 568,1,-36.67158503,0\C,1,1.56251414,2,93.17834114,3,55.75093104,0\C,5, 1.546332018,1,102.7314328,2,55.557318,0\C,6,1.559439899,5,102.8069624, 1,-36.72583702,0\H,7,1.095281685,6,111.7980839,5,120.709731,0\H,7,1.09 1678009,6,112.6544242,5,-118.3686028,0\H,6,1.095061821,5,111.5478716,1 ,83.25057768,0\H,6,1.095405963,5,111.4343249,1,-157.3649609,0\H,5,1.09 5719167,1,115.308944,2,-179.7313527,0\H,4,1.09552468,3,111.8211323,2,1 22.3609561,0\H,4,1.095873889,3,110.3658138,2,-118.0458602,0\H,3,1.0994 49178,2,109.3450066,1,81.39083758,0\O,3,1.427537617,2,109.9247671,1,-1 59.5862375,0\H,16,0.969047168,3,107.4740772,2,-175.1964242,0\C,2,1.523 3893,1,118.1719468,5,-179.8266477,0\H,18,1.097342282,2,111.6767937,1,- 58.33426803,0\H,18,1.096501646,2,111.529372,1,62.47199583,0\H,18,1.095 819234,2,110.2572527,1,-177.8037426,0\C,1,1.539904207,2,114.0684685,3, 173.8644407,0\H,22,1.09678274,1,110.5946081,2,71.25298095,0\H,22,1.097 304009,1,110.1039736,2,-170.5321462,0\H,22,1.092173796,1,113.8295011,2 ,-49.78237572,0\C,1,1.5417511,2,115.1293259,3,-62.63291697,0\H,26,1.09 7153463,1,109.9860617,2,174.8552583,0\H,26,1.096797656,1,110.6621799,2 ,-67.02369539,0\H,26,1.092690945,1,114.2213549,2,54.30017206,0\\Versio n=ES64L-G16RevC.01\State=1-A\HF=-467.1148884\RMSD=5.386e-09\Dipole=0.4 452528,0.169178,-0.2796641\Quadrupole=3.2817017,-0.950765,-2.3309366,0 .4917061,1.8705056,0.4740196\PG=C01 [X(C10H18O1)]\\@ The archive entry for this job was punched. I LOVE MANKIND - IT'S PEOPLE I CAN'T STAND. -- LINUS OF PEANUTS Job cpu time: 0 days 0 hours 8 minutes 44.2 seconds. Elapsed time: 0 days 0 hours 0 minutes 49.6 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Thu Dec 24 17:05:45 2020.