Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/247754/Gau-11503.inp" -scrdir="/scratch/webmo-13362/247754/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 11504. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 1-Apr-2018 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. -------------------------------------------- #N M062X/6-311+G(2d,p) NMR Geom=Connectivity -------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,16=1,25=1,30=1,74=-55/1,2,8,3; 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; ------ 14. B1 ------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 H 8 B8 7 A7 6 D6 0 H 7 B9 6 A8 5 D7 0 C 6 B10 5 A9 4 D8 0 C 11 B11 6 A10 5 D9 0 C 12 B12 11 A11 6 D10 0 C 13 B13 12 A12 11 D11 0 C 14 B14 13 A13 12 D12 0 C 15 B15 14 A14 13 D13 0 H 16 B16 15 A15 14 D14 0 H 15 B17 14 A16 13 D15 0 O 14 B18 13 A17 12 D16 0 C 19 B19 14 A18 13 D17 0 H 20 B20 19 A19 14 D18 0 H 20 B21 19 A20 14 D19 0 H 20 B22 19 A21 14 D20 0 H 13 B23 12 A22 11 D21 0 H 12 B24 11 A23 16 D22 0 H 5 B25 4 A24 3 D23 0 H 4 B26 3 A25 8 D24 0 H 1 B27 2 A26 3 D25 0 H 1 B28 2 A27 3 D26 0 H 1 B29 2 A28 3 D27 0 Variables: B1 1.41091 B2 1.35881 B3 1.39463 B4 1.38 B5 1.39955 B6 1.39047 B7 1.39113 B8 1.08074 B9 1.08384 B10 1.48052 B11 1.39047 B12 1.39113 B13 1.39025 B14 1.39463 B15 1.38 B16 1.08368 B17 1.08255 B18 1.35881 B19 1.41091 B20 1.08691 B21 1.09371 B22 1.09362 B23 1.08074 B24 1.08384 B25 1.08368 B26 1.08255 B27 1.08691 B28 1.09371 B29 1.09362 A1 117.51168 A2 115.9633 A3 120.18876 A4 121.36194 A5 117.60584 A6 121.81545 A7 119.25781 A8 119.44043 A9 121.12234 A10 121.27182 A11 121.81545 A12 119.53779 A13 119.48996 A14 120.18876 A15 119.20366 A16 118.43976 A17 124.54671 A18 117.51168 A19 106.14478 A20 111.16779 A21 111.16079 A22 119.25781 A23 119.44043 A24 119.20366 A25 118.43976 A26 106.14478 A27 111.16779 A28 111.16079 D1 179.78284 D2 -179.86555 D3 -0.15777 D4 0.08534 D5 0.06586 D6 -179.52809 D7 -178.41466 D8 -179.93084 D9 38.5228 D10 -179.91793 D11 -0.14321 D12 0.06949 D13 0.07793 D14 178.37264 D15 179.34104 D16 -179.9922 D17 -0.15744 D18 -179.81018 D19 -60.89343 D20 61.30402 D21 -179.52809 D22 -178.41466 D23 178.37264 D24 179.34104 D25 -179.81018 D26 -60.89343 D27 61.30402 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.410906 3 6 0 1.205148 0.000000 2.038579 4 6 0 1.167467 0.004752 3.432690 5 6 0 2.341119 0.007937 4.158593 6 6 0 3.589218 0.003220 3.525382 7 6 0 3.606322 -0.002978 2.135029 8 6 0 2.433324 -0.003147 1.387153 9 1 0 2.494791 -0.015851 0.308233 10 1 0 4.556285 -0.032855 1.614075 11 6 0 4.845085 0.005139 4.309423 12 6 0 4.963922 -0.729729 5.483842 13 6 0 6.137875 -0.734768 6.230200 14 6 0 7.228865 0.009940 5.796688 15 6 0 7.129481 0.752376 4.620294 16 6 0 5.956024 0.748129 3.894083 17 1 0 5.887422 1.351675 2.996643 18 1 0 7.985639 1.334625 4.304242 19 8 0 8.421490 0.078205 6.444251 20 6 0 8.556334 -0.656878 7.640966 21 1 0 9.565310 -0.469175 7.998901 22 1 0 7.835529 -0.323150 8.392802 23 1 0 8.427251 -1.728162 7.462918 24 1 0 6.187388 -1.327058 7.132835 25 1 0 4.130704 -1.336273 5.819354 26 1 0 2.293405 0.038479 5.240795 27 1 0 0.202053 0.018098 3.922289 28 1 0 -1.044043 0.003459 -0.302233 29 1 0 0.496120 0.891112 -0.394937 30 1 0 0.489708 -0.894620 -0.394783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.410906 0.000000 3 C 2.368160 1.358806 0.000000 4 C 3.625792 2.334655 1.394629 0.000000 5 C 4.772294 3.609803 2.405193 1.380001 0.000000 6 C 5.030985 4.165754 2.809695 2.423524 1.399546 7 C 4.190933 3.678304 2.403113 2.762607 2.386560 8 C 2.800941 2.433442 1.390245 2.405551 2.772995 9 H 2.513810 2.727659 2.158131 3.394768 3.853498 10 H 4.833844 4.560931 3.378077 3.846149 3.373899 11 C 6.484289 5.645908 4.290210 3.780679 2.508506 12 C 7.432735 6.462339 5.150799 4.377185 3.029774 13 C 8.776605 7.838303 6.514705 5.751340 4.388454 14 C 9.265969 8.455275 7.099905 6.506078 5.154941 15 C 8.528932 7.854664 6.506078 6.124945 4.867830 16 C 7.155264 6.496160 5.154941 4.867830 3.699377 17 H 6.743043 6.245264 4.966750 4.927708 3.966361 18 H 9.169414 8.597851 7.272518 7.001116 5.800166 19 O 10.604527 9.811329 8.455275 7.854664 6.496160 20 C 11.490287 10.604527 9.265969 8.528932 7.155264 21 H 12.477889 11.623982 10.278030 9.570719 8.195398 22 H 11.486473 10.499848 9.189262 8.317047 6.944544 23 H 11.388601 10.518172 9.196128 8.482345 7.139580 24 H 9.535313 8.531432 7.248121 6.376864 5.042035 25 H 7.260387 6.187306 4.963745 4.034264 2.787049 26 H 5.720762 4.464217 3.382303 2.130285 1.083684 27 H 3.927532 2.519563 2.134219 1.082548 2.152102 28 H 1.086915 2.006212 3.246271 4.340557 5.599849 29 H 1.093705 2.073954 2.686783 3.985859 4.991859 30 H 1.093624 2.073807 2.689507 3.989710 4.997556 6 7 8 9 10 6 C 0.000000 7 C 1.390472 0.000000 8 C 2.430669 1.391130 0.000000 9 H 3.398262 2.138422 1.080744 0.000000 10 H 2.142339 1.083843 2.135261 2.440342 0.000000 11 C 1.480516 2.502517 3.788974 4.640458 2.711043 12 C 2.502517 3.685891 4.869775 5.778682 3.953088 13 C 3.788974 4.869775 6.141179 6.989893 4.929780 14 C 4.290210 5.150799 6.514705 7.248121 4.963745 15 C 3.780679 4.377185 5.751340 6.376864 4.034264 16 C 2.508506 3.029774 4.388454 5.042035 2.787049 17 H 2.716549 2.789422 4.044353 4.539561 2.366504 18 H 4.659161 5.066861 6.413053 6.923965 4.568093 19 O 5.645908 6.462339 7.838303 8.531432 6.187306 20 C 6.484289 7.432735 8.776605 9.535313 7.260387 21 H 7.479921 8.373284 9.736407 10.456774 8.126913 22 H 6.467569 7.559658 8.852420 9.694234 7.535838 23 H 6.473672 7.389453 8.707339 9.450693 7.215775 24 H 4.640458 5.778682 6.989893 7.869545 5.898490 25 H 2.711043 3.953088 4.929780 5.898490 4.423166 26 H 2.150120 3.372129 3.856406 4.936970 4.275373 27 H 3.410372 3.844970 3.377268 4.280094 4.928467 28 H 6.009804 5.250351 3.866026 3.591154 5.919226 29 H 5.071934 4.107734 2.779983 2.304716 4.623287 30 H 5.077477 4.111965 2.783463 2.299309 4.616838 11 12 13 14 15 11 C 0.000000 12 C 1.390472 0.000000 13 C 2.430669 1.391130 0.000000 14 C 2.809695 2.403113 1.390245 0.000000 15 C 2.423524 2.762607 2.405551 1.394629 0.000000 16 C 1.399546 2.386560 2.772995 2.405193 1.380001 17 H 2.150120 3.372129 3.856406 3.382303 2.130285 18 H 3.410372 3.844970 3.377268 2.134219 1.082548 19 O 4.165754 3.678304 2.433442 1.358806 2.334655 20 C 5.030985 4.190933 2.800941 2.368160 3.625792 21 H 6.009804 5.250351 3.866026 3.246271 4.340557 22 H 5.071934 4.107734 2.779983 2.686783 3.985859 23 H 5.077477 4.111965 2.783463 2.689507 3.989710 24 H 3.398262 2.138422 1.080744 2.158131 3.394768 25 H 2.142339 1.083843 2.135261 3.378077 3.846149 26 H 2.716549 2.789422 4.044353 4.966750 4.927708 27 H 4.659161 5.066861 6.413053 7.272518 7.001116 28 H 7.479921 8.373284 9.736407 10.278030 9.570719 29 H 6.467569 7.559658 8.852420 9.189262 8.317047 30 H 6.473672 7.389453 8.707339 9.196128 8.482345 16 17 18 19 20 16 C 0.000000 17 H 1.083684 0.000000 18 H 2.152102 2.472372 0.000000 19 O 3.609803 4.464217 2.519563 0.000000 20 C 4.772294 5.720762 3.927532 1.410906 0.000000 21 H 5.599849 6.470313 4.404494 2.006212 1.086915 22 H 4.991859 5.976512 4.414417 2.073954 1.093705 23 H 4.997556 5.990303 4.421868 2.073807 1.093624 24 H 3.853498 4.936970 4.280094 2.727659 2.513810 25 H 3.373899 4.275373 4.928467 4.560931 4.833844 26 H 3.966361 4.435951 5.912585 6.245264 6.743043 27 H 5.800166 5.912585 7.903376 8.597851 9.169414 28 H 8.195398 7.793938 10.223834 11.623982 12.477889 29 H 6.944544 6.386005 8.852790 10.499848 11.486473 30 H 7.139580 6.758914 9.123560 10.518172 11.388601 21 22 23 24 25 21 H 0.000000 22 H 1.780063 0.000000 23 H 1.779749 1.785743 0.000000 24 H 3.591154 2.304716 2.299309 0.000000 25 H 5.919226 4.623287 4.616838 2.440342 0.000000 26 H 7.793938 6.386005 6.758914 4.539561 2.366504 27 H 10.223834 8.852790 9.123560 6.923965 4.568093 28 H 13.479266 12.432100 12.369377 10.456774 8.126914 29 H 12.432100 11.513718 11.467751 9.694234 7.535838 30 H 12.369377 11.467751 11.200127 9.450693 7.215775 26 27 28 29 30 26 H 0.000000 27 H 2.472372 0.000000 28 H 6.470313 4.404494 0.000000 29 H 5.976512 4.414417 1.780063 0.000000 30 H 5.990303 4.421868 1.779749 1.785743 0.000000 Stoichiometry C14H14O2 Framework group C2[X(C14H14O2)] Deg. of freedom 43 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.032847 5.651540 0.296893 2 8 0 0.099286 4.904660 -0.091825 3 6 0 0.000195 3.549953 -0.055726 4 6 0 1.136149 2.843924 -0.450846 5 6 0 1.130595 1.463934 -0.450284 6 6 0 -0.000195 0.740258 -0.054890 7 6 0 -1.122372 1.461755 0.336992 8 6 0 -1.135758 2.852818 0.339746 9 1 0 -2.028106 3.371827 0.659672 10 1 0 -2.005784 0.931627 0.673537 11 6 0 0.000195 -0.740258 -0.054890 12 6 0 1.122372 -1.461755 0.336992 13 6 0 1.135758 -2.852818 0.339746 14 6 0 -0.000195 -3.549953 -0.055726 15 6 0 -1.136149 -2.843924 -0.450846 16 6 0 -1.130595 -1.463934 -0.450284 17 1 0 -2.012891 -0.931496 -0.785595 18 1 0 -2.007511 -3.403783 -0.765801 19 8 0 -0.099286 -4.904660 -0.091825 20 6 0 1.032847 -5.651540 0.296893 21 1 0 0.754319 -6.697287 0.195805 22 1 0 1.887989 -5.438467 -0.350813 23 1 0 1.303301 -5.446294 1.336480 24 1 0 2.028106 -3.371827 0.659672 25 1 0 2.005784 -0.931627 0.673537 26 1 0 2.012891 0.931496 -0.785595 27 1 0 2.007511 3.403783 -0.765801 28 1 0 -0.754319 6.697287 0.195805 29 1 0 -1.887989 5.438467 -0.350813 30 1 0 -1.303301 5.446294 1.336480 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4385855 0.1913445 0.1807090 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 274 symmetry adapted cartesian basis functions of A symmetry. There are 274 symmetry adapted cartesian basis functions of B symmetry. There are 258 symmetry adapted basis functions of A symmetry. There are 258 symmetry adapted basis functions of B symmetry. 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 988.8327818013 Hartrees. NAtoms= 30 NActive= 30 NUniq= 15 SFac= 4.00D+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. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 516 RedAO= T EigKep= 1.02D-06 NBF= 258 258 NBsUse= 513 1.00D-06 EigRej= 7.81D-07 NBFU= 256 257 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 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. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) Virtual (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) 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. SCF Done: E(RM062X) = -692.263201920 A.U. after 14 cycles NFock= 14 Conv=0.98D-08 -V/T= 2.0038 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 513 NBasis= 516 NAE= 57 NBE= 57 NFC= 0 NFV= 0 NROrb= 513 NOA= 57 NOB= 57 NVA= 456 NVB= 456 **** Warning!!: The largest alpha MO coefficient is 0.13813488D+03 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. PrsmSu: requested number of processors reduced to: 7 ShMem 1 Linda. 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= 30 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. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 8.66D-13 3.33D-08 XBig12= 4.70D+02 5.70D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 8.66D-13 3.33D-08 XBig12= 3.37D+00 4.44D-01. 3 vectors produced by pass 2 Test12= 8.66D-13 3.33D-08 XBig12= 3.72D-02 9.32D-02. 3 vectors produced by pass 3 Test12= 8.66D-13 3.33D-08 XBig12= 5.83D-04 9.24D-03. 3 vectors produced by pass 4 Test12= 8.66D-13 3.33D-08 XBig12= 4.50D-06 3.98D-04. 3 vectors produced by pass 5 Test12= 8.66D-13 3.33D-08 XBig12= 4.25D-08 3.72D-05. 3 vectors produced by pass 6 Test12= 8.66D-13 3.33D-08 XBig12= 4.12D-10 4.36D-06. 3 vectors produced by pass 7 Test12= 8.66D-13 3.33D-08 XBig12= 4.59D-12 4.08D-07. 1 vectors produced by pass 8 Test12= 8.66D-13 3.33D-08 XBig12= 5.10D-14 3.74D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 25 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 132.4775 Anisotropy = 70.6209 XX= 150.4223 YX= -31.3820 ZX= -12.1604 XY= -35.5623 YY= 130.0668 ZY= 12.2865 XZ= -11.7609 YZ= 10.7064 ZZ= 116.9434 Eigenvalues: 104.7255 113.1488 179.5581 2 O Isotropic = 229.0663 Anisotropy = 84.3578 XX= 153.5630 YX= 68.5839 ZX= 44.7390 XY= 29.7566 YY= 260.4681 ZY= -10.7786 XZ= 34.7171 YZ= -20.8928 ZZ= 273.1678 Eigenvalues: 122.2667 279.6274 285.3048 3 C Isotropic = 8.7527 Anisotropy = 160.8264 XX= 13.6537 YX= 1.6565 ZX= 35.5814 XY= 3.4539 YY= -91.4171 ZY= -0.9993 XZ= 34.3474 YZ= -1.3052 ZZ= 104.0216 Eigenvalues: -91.5010 1.7889 115.9703 4 C Isotropic = 51.0948 Anisotropy = 172.2780 XX= -6.6087 YX= -35.4039 ZX= 62.0525 XY= -36.0507 YY= 18.1514 ZY= 13.6128 XZ= 67.2014 YZ= 13.6693 ZZ= 141.7417 Eigenvalues: -51.7386 39.0762 165.9468 5 C Isotropic = 38.7107 Anisotropy = 193.7532 XX= -28.0561 YX= 40.0013 ZX= 73.4058 XY= 38.1612 YY= 9.8014 ZY= -15.3465 XZ= 87.5681 YZ= -0.6825 ZZ= 134.3867 Eigenvalues: -78.5997 26.8522 167.8795 6 C Isotropic = 32.4526 Anisotropy = 207.7385 XX= 26.0575 YX= -1.3093 ZX= 50.6320 XY= -4.3350 YY= -69.8464 ZY= 1.5531 XZ= 80.7805 YZ= 0.2477 ZZ= 141.1466 Eigenvalues: -69.9776 -3.6096 170.9449 7 C Isotropic = 39.7550 Anisotropy = 194.3505 XX= -22.0588 YX= -43.0698 ZX= 71.9274 XY= -41.0767 YY= 4.9613 ZY= 16.5045 XZ= 85.9208 YZ= 2.2140 ZZ= 136.3625 Eigenvalues: -76.7812 26.7242 169.3220 8 C Isotropic = 62.0049 Anisotropy = 179.6643 XX= 1.4173 YX= 21.4613 ZX= 64.5523 XY= 41.2813 YY= 27.5717 ZY= -15.3462 XZ= 69.0761 YZ= -9.5628 ZZ= 157.0257 Eigenvalues: -40.1488 44.3825 181.7811 9 H Isotropic = 24.5133 Anisotropy = 8.9888 XX= 23.7845 YX= 2.3962 ZX= -0.8650 XY= 3.0929 YY= 29.2069 ZY= -1.1456 XZ= -0.8663 YZ= -0.7968 ZZ= 20.5485 Eigenvalues: 20.3201 22.7140 30.5058 10 H Isotropic = 23.7126 Anisotropy = 10.0732 XX= 22.5689 YX= -2.6551 ZX= 0.0009 XY= -2.7628 YY= 28.6331 ZY= 1.2165 XZ= -2.2729 YZ= 3.9654 ZZ= 19.9359 Eigenvalues: 19.1675 21.5423 30.4281 11 C Isotropic = 32.4526 Anisotropy = 207.7385 XX= 26.0575 YX= -1.3093 ZX= -50.6320 XY= -4.3350 YY= -69.8464 ZY= -1.5531 XZ= -80.7805 YZ= -0.2477 ZZ= 141.1466 Eigenvalues: -69.9776 -3.6096 170.9449 12 C Isotropic = 39.7550 Anisotropy = 194.3505 XX= -22.0588 YX= -43.0698 ZX= -71.9274 XY= -41.0767 YY= 4.9613 ZY= -16.5045 XZ= -85.9208 YZ= -2.2140 ZZ= 136.3625 Eigenvalues: -76.7812 26.7242 169.3220 13 C Isotropic = 62.0049 Anisotropy = 179.6643 XX= 1.4173 YX= 21.4613 ZX= -64.5523 XY= 41.2813 YY= 27.5717 ZY= 15.3462 XZ= -69.0761 YZ= 9.5628 ZZ= 157.0257 Eigenvalues: -40.1488 44.3825 181.7811 14 C Isotropic = 8.7527 Anisotropy = 160.8264 XX= 13.6537 YX= 1.6565 ZX= -35.5814 XY= 3.4539 YY= -91.4171 ZY= 0.9993 XZ= -34.3474 YZ= 1.3052 ZZ= 104.0216 Eigenvalues: -91.5010 1.7889 115.9703 15 C Isotropic = 51.0948 Anisotropy = 172.2780 XX= -6.6087 YX= -35.4039 ZX= -62.0525 XY= -36.0507 YY= 18.1514 ZY= -13.6128 XZ= -67.2014 YZ= -13.6693 ZZ= 141.7417 Eigenvalues: -51.7386 39.0762 165.9468 16 C Isotropic = 38.7107 Anisotropy = 193.7532 XX= -28.0561 YX= 40.0013 ZX= -73.4058 XY= 38.1612 YY= 9.8014 ZY= 15.3465 XZ= -87.5681 YZ= 0.6825 ZZ= 134.3867 Eigenvalues: -78.5997 26.8522 167.8795 17 H Isotropic = 23.7347 Anisotropy = 9.5799 XX= 22.5824 YX= 2.3722 ZX= -0.0330 XY= 2.5953 YY= 28.4405 ZY= 1.1792 XZ= 2.1963 YZ= 3.9185 ZZ= 20.1814 Eigenvalues: 19.4042 21.6786 30.1213 18 H Isotropic = 24.1894 Anisotropy = 7.3205 XX= 24.2331 YX= -2.2825 ZX= 0.9259 XY= -2.6292 YY= 27.5882 ZY= -0.9520 XZ= 0.8910 YZ= -0.8909 ZZ= 20.7469 Eigenvalues: 20.5064 22.9921 29.0697 19 O Isotropic = 229.0663 Anisotropy = 84.3578 XX= 153.5630 YX= 68.5839 ZX= -44.7390 XY= 29.7566 YY= 260.4681 ZY= 10.7786 XZ= -34.7171 YZ= 20.8928 ZZ= 273.1678 Eigenvalues: 122.2667 279.6274 285.3048 20 C Isotropic = 132.4775 Anisotropy = 70.6209 XX= 150.4223 YX= -31.3820 ZX= 12.1604 XY= -35.5623 YY= 130.0668 ZY= -12.2865 XZ= 11.7609 YZ= -10.7064 ZZ= 116.9434 Eigenvalues: 104.7255 113.1488 179.5581 21 H Isotropic = 27.9228 Anisotropy = 8.4295 XX= 27.0328 YX= -2.6054 ZX= 1.2070 XY= -0.5813 YY= 33.0875 ZY= -0.1473 XZ= 1.3220 YZ= -0.8181 ZZ= 23.6483 Eigenvalues: 23.2278 26.9982 33.5425 22 H Isotropic = 28.4280 Anisotropy = 8.2259 XX= 32.0457 YX= -1.6523 ZX= -2.3354 XY= -3.5415 YY= 27.6360 ZY= 0.6779 XZ= -1.6535 YZ= 1.8826 ZZ= 25.6023 Eigenvalues: 24.8764 26.4957 33.9119 23 H Isotropic = 28.4606 Anisotropy = 7.8798 XX= 27.8370 YX= -0.4204 ZX= 3.7119 XY= -2.3478 YY= 27.6507 ZY= -2.7650 XZ= 3.1205 YZ= -2.1132 ZZ= 29.8941 Eigenvalues: 25.2112 26.4567 33.7138 24 H Isotropic = 24.5133 Anisotropy = 8.9888 XX= 23.7845 YX= 2.3962 ZX= 0.8650 XY= 3.0929 YY= 29.2069 ZY= 1.1456 XZ= 0.8663 YZ= 0.7968 ZZ= 20.5485 Eigenvalues: 20.3201 22.7140 30.5058 25 H Isotropic = 23.7126 Anisotropy = 10.0732 XX= 22.5689 YX= -2.6551 ZX= -0.0009 XY= -2.7628 YY= 28.6331 ZY= -1.2165 XZ= 2.2729 YZ= -3.9654 ZZ= 19.9359 Eigenvalues: 19.1675 21.5423 30.4281 26 H Isotropic = 23.7347 Anisotropy = 9.5799 XX= 22.5824 YX= 2.3722 ZX= 0.0330 XY= 2.5953 YY= 28.4405 ZY= -1.1792 XZ= -2.1963 YZ= -3.9185 ZZ= 20.1814 Eigenvalues: 19.4042 21.6786 30.1213 27 H Isotropic = 24.1894 Anisotropy = 7.3205 XX= 24.2331 YX= -2.2825 ZX= -0.9259 XY= -2.6292 YY= 27.5882 ZY= 0.9520 XZ= -0.8910 YZ= 0.8909 ZZ= 20.7469 Eigenvalues: 20.5064 22.9921 29.0697 28 H Isotropic = 27.9228 Anisotropy = 8.4295 XX= 27.0328 YX= -2.6054 ZX= -1.2070 XY= -0.5813 YY= 33.0875 ZY= 0.1473 XZ= -1.3220 YZ= 0.8181 ZZ= 23.6483 Eigenvalues: 23.2278 26.9982 33.5425 29 H Isotropic = 28.4280 Anisotropy = 8.2259 XX= 32.0457 YX= -1.6523 ZX= 2.3354 XY= -3.5415 YY= 27.6360 ZY= -0.6779 XZ= 1.6535 YZ= -1.8826 ZZ= 25.6023 Eigenvalues: 24.8764 26.4957 33.9119 30 H Isotropic = 28.4606 Anisotropy = 7.8798 XX= 27.8370 YX= -0.4204 ZX= -3.7119 XY= -2.3478 YY= 27.6507 ZY= 2.7650 XZ= -3.1205 YZ= 2.1132 ZZ= 29.8941 Eigenvalues: 25.2112 26.4567 33.7138 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 (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) Virtual (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.65529 -19.65529 -10.60193 -10.60193 -10.59103 Alpha occ. eigenvalues -- -10.59103 -10.54475 -10.54430 -10.54267 -10.54265 Alpha occ. eigenvalues -- -10.54170 -10.54169 -10.54049 -10.54048 -10.53645 Alpha occ. eigenvalues -- -10.53644 -1.19579 -1.19579 -0.97609 -0.95331 Alpha occ. eigenvalues -- -0.88082 -0.85483 -0.84612 -0.83729 -0.80208 Alpha occ. eigenvalues -- -0.77384 -0.70987 -0.69599 -0.68190 -0.65650 Alpha occ. eigenvalues -- -0.62165 -0.61050 -0.57174 -0.57033 -0.55339 Alpha occ. eigenvalues -- -0.55301 -0.55061 -0.52327 -0.51617 -0.49891 Alpha occ. eigenvalues -- -0.48938 -0.48862 -0.47965 -0.47628 -0.45520 Alpha occ. eigenvalues -- -0.44767 -0.43339 -0.42774 -0.41052 -0.40495 Alpha occ. eigenvalues -- -0.39740 -0.38567 -0.38281 -0.31059 -0.31018 Alpha occ. eigenvalues -- -0.29912 -0.25151 Alpha virt. eigenvalues -- 0.00762 0.00899 0.01326 0.01474 0.01974 Alpha virt. eigenvalues -- 0.02392 0.02529 0.03282 0.04096 0.04261 Alpha virt. eigenvalues -- 0.04518 0.04858 0.05423 0.05938 0.06315 Alpha virt. eigenvalues -- 0.06321 0.06409 0.07242 0.07734 0.09350 Alpha virt. eigenvalues -- 0.09440 0.09708 0.10623 0.11070 0.11908 Alpha virt. eigenvalues -- 0.12016 0.12246 0.12508 0.13426 0.14059 Alpha virt. eigenvalues -- 0.14121 0.14896 0.15084 0.15630 0.15960 Alpha virt. eigenvalues -- 0.16951 0.16986 0.17592 0.18094 0.18520 Alpha virt. eigenvalues -- 0.18972 0.19101 0.19309 0.20397 0.20513 Alpha virt. eigenvalues -- 0.21150 0.21596 0.21768 0.22175 0.22335 Alpha virt. eigenvalues -- 0.22566 0.22701 0.23344 0.23441 0.23762 Alpha virt. eigenvalues -- 0.23895 0.24108 0.24388 0.24847 0.25284 Alpha virt. eigenvalues -- 0.25839 0.26180 0.26601 0.26845 0.27422 Alpha virt. eigenvalues -- 0.27780 0.28247 0.28704 0.28990 0.29459 Alpha virt. eigenvalues -- 0.29620 0.30399 0.31376 0.31595 0.31707 Alpha virt. eigenvalues -- 0.32486 0.32852 0.33486 0.33912 0.34596 Alpha virt. eigenvalues -- 0.34990 0.35262 0.35828 0.36698 0.38231 Alpha virt. eigenvalues -- 0.38676 0.39784 0.39952 0.40705 0.40869 Alpha virt. eigenvalues -- 0.43330 0.43380 0.45077 0.45878 0.46474 Alpha virt. eigenvalues -- 0.47100 0.51164 0.51882 0.52155 0.54109 Alpha virt. eigenvalues -- 0.54251 0.54982 0.55064 0.55618 0.56347 Alpha virt. eigenvalues -- 0.56399 0.57280 0.57792 0.58015 0.58292 Alpha virt. eigenvalues -- 0.59580 0.59625 0.60463 0.60912 0.61617 Alpha virt. eigenvalues -- 0.63032 0.63541 0.63789 0.64587 0.64893 Alpha virt. eigenvalues -- 0.65095 0.65730 0.66440 0.67239 0.67371 Alpha virt. eigenvalues -- 0.68070 0.68296 0.68875 0.69432 0.69918 Alpha virt. eigenvalues -- 0.70307 0.70439 0.71209 0.72103 0.73463 Alpha virt. eigenvalues -- 0.73854 0.74358 0.74972 0.75546 0.76266 Alpha virt. eigenvalues -- 0.76806 0.77307 0.77320 0.77850 0.78104 Alpha virt. eigenvalues -- 0.79508 0.79931 0.80456 0.81163 0.81522 Alpha virt. eigenvalues -- 0.82271 0.83873 0.84050 0.85518 0.85893 Alpha virt. eigenvalues -- 0.86248 0.87461 0.87633 0.88110 0.88250 Alpha virt. eigenvalues -- 0.88810 0.88982 0.89779 0.90241 0.90371 Alpha virt. eigenvalues -- 0.91666 0.92602 0.92658 0.93857 0.95066 Alpha virt. eigenvalues -- 0.96039 0.97333 0.97990 0.98217 0.98813 Alpha virt. eigenvalues -- 1.00803 1.01360 1.02868 1.04213 1.06332 Alpha virt. eigenvalues -- 1.07454 1.08352 1.09627 1.10059 1.10364 Alpha virt. eigenvalues -- 1.12395 1.13232 1.14730 1.17169 1.18259 Alpha virt. eigenvalues -- 1.19755 1.19995 1.21234 1.21741 1.21988 Alpha virt. eigenvalues -- 1.23023 1.23280 1.23555 1.25633 1.25815 Alpha virt. eigenvalues -- 1.26981 1.27201 1.27330 1.30177 1.30774 Alpha virt. eigenvalues -- 1.32876 1.36254 1.37497 1.37737 1.38766 Alpha virt. eigenvalues -- 1.40116 1.40514 1.41528 1.42171 1.42257 Alpha virt. eigenvalues -- 1.43286 1.43674 1.44449 1.45491 1.46223 Alpha virt. eigenvalues -- 1.47026 1.48616 1.48993 1.49211 1.49698 Alpha virt. eigenvalues -- 1.51105 1.55743 1.56218 1.57950 1.60471 Alpha virt. eigenvalues -- 1.61595 1.61653 1.65077 1.65726 1.67969 Alpha virt. eigenvalues -- 1.68452 1.68771 1.70069 1.71820 1.72191 Alpha virt. eigenvalues -- 1.74931 1.76309 1.80015 1.80700 1.81100 Alpha virt. eigenvalues -- 1.81573 1.82619 1.82770 1.86425 1.87538 Alpha virt. eigenvalues -- 1.87940 1.89540 1.90088 1.91745 1.94910 Alpha virt. eigenvalues -- 1.95621 1.97291 1.98127 1.99102 2.02274 Alpha virt. eigenvalues -- 2.03857 2.05252 2.07516 2.08566 2.20051 Alpha virt. eigenvalues -- 2.20467 2.21461 2.21791 2.22913 2.24992 Alpha virt. eigenvalues -- 2.28864 2.29419 2.29644 2.32009 2.32735 Alpha virt. eigenvalues -- 2.33390 2.36415 2.36684 2.40820 2.41427 Alpha virt. eigenvalues -- 2.41720 2.41813 2.44271 2.45265 2.50937 Alpha virt. eigenvalues -- 2.53277 2.54672 2.57098 2.59640 2.65707 Alpha virt. eigenvalues -- 2.66572 2.66731 2.67080 2.67260 2.67949 Alpha virt. eigenvalues -- 2.68205 2.74284 2.74636 2.77277 2.77851 Alpha virt. eigenvalues -- 2.79198 2.79621 2.80474 2.83271 2.84458 Alpha virt. eigenvalues -- 2.85428 2.86995 2.88303 2.92288 2.92958 Alpha virt. eigenvalues -- 2.95448 2.95478 2.96514 2.98101 2.98954 Alpha virt. eigenvalues -- 3.00301 3.00427 3.03750 3.07669 3.07869 Alpha virt. eigenvalues -- 3.09438 3.09785 3.12045 3.12077 3.15173 Alpha virt. eigenvalues -- 3.15645 3.17201 3.17576 3.18483 3.19506 Alpha virt. eigenvalues -- 3.19793 3.22216 3.22984 3.23342 3.27115 Alpha virt. eigenvalues -- 3.27127 3.27946 3.30137 3.30524 3.30753 Alpha virt. eigenvalues -- 3.31516 3.33389 3.34737 3.35119 3.35973 Alpha virt. eigenvalues -- 3.36419 3.38119 3.38833 3.38971 3.40336 Alpha virt. eigenvalues -- 3.40900 3.42462 3.44338 3.45093 3.47898 Alpha virt. eigenvalues -- 3.47905 3.49737 3.50775 3.52732 3.53858 Alpha virt. eigenvalues -- 3.55004 3.56550 3.56622 3.57662 3.58910 Alpha virt. eigenvalues -- 3.59782 3.60463 3.60938 3.61285 3.63080 Alpha virt. eigenvalues -- 3.64616 3.65224 3.65399 3.65740 3.66656 Alpha virt. eigenvalues -- 3.69035 3.71491 3.71762 3.72876 3.73317 Alpha virt. eigenvalues -- 3.76286 3.78554 3.79077 3.80792 3.81481 Alpha virt. eigenvalues -- 3.84016 3.84731 3.85972 3.87007 3.89980 Alpha virt. eigenvalues -- 3.90519 3.92941 3.93411 3.95086 3.96340 Alpha virt. eigenvalues -- 3.98553 3.99101 4.00127 4.00818 4.03693 Alpha virt. eigenvalues -- 4.05411 4.06415 4.09921 4.13772 4.15030 Alpha virt. eigenvalues -- 4.17472 4.17639 4.19510 4.19537 4.20090 Alpha virt. eigenvalues -- 4.27389 4.28571 4.37154 4.49503 4.55402 Alpha virt. eigenvalues -- 4.56105 4.58992 4.72191 4.78310 4.83742 Alpha virt. eigenvalues -- 4.83965 5.11864 5.16886 5.17195 5.29090 Alpha virt. eigenvalues -- 5.30217 5.62172 5.62325 6.00613 6.00677 Alpha virt. eigenvalues -- 6.99422 6.99438 7.03768 7.03786 7.08500 Alpha virt. eigenvalues -- 7.08533 7.42728 7.43082 7.50264 7.50274 Alpha virt. eigenvalues -- 23.76878 23.88438 24.04678 24.08025 24.08957 Alpha virt. eigenvalues -- 24.11911 24.12889 24.16644 24.18722 24.20910 Alpha virt. eigenvalues -- 24.24651 24.26606 24.27300 24.36132 50.16505 Alpha virt. eigenvalues -- 50.16708 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.076701 0.153266 -0.032628 0.085867 0.047152 -0.029816 2 O 0.153266 8.392270 0.395359 -0.648417 -0.001768 -0.038454 3 C -0.032628 0.395359 6.301221 0.455306 -0.147006 -0.540052 4 C 0.085867 -0.648417 0.455306 8.939834 -0.469169 -0.311008 5 C 0.047152 -0.001768 -0.147006 -0.469169 7.959518 -0.031134 6 C -0.029816 -0.038454 -0.540052 -0.311008 -0.031134 6.632695 7 C -0.112045 0.004495 -0.469988 -0.862987 -0.986906 1.316364 8 C -0.156593 0.167604 0.367352 -1.334900 -0.710592 -1.081181 9 H -0.002704 -0.006413 -0.075410 -0.009555 -0.000796 0.037230 10 H -0.000074 -0.000395 -0.018454 -0.008043 -0.011025 -0.027593 11 C 0.006485 0.005663 -0.150624 -0.050033 0.106136 -0.290056 12 C 0.002136 0.001947 0.044771 0.037615 1.034333 -1.152985 13 C 0.000177 0.000103 0.061903 -0.159351 0.023104 0.579919 14 C 0.000097 -0.000008 0.002767 0.013787 -0.025441 -0.150624 15 C -0.000333 -0.000029 0.013787 -0.023761 0.183966 -0.050033 16 C -0.003339 -0.003472 -0.025441 0.183966 -0.882355 0.106136 17 H -0.000022 0.000004 -0.000216 -0.001633 -0.004322 0.012573 18 H 0.000000 0.000000 0.000009 -0.000050 -0.001141 0.002225 19 O 0.000000 0.000000 -0.000008 -0.000029 -0.003472 0.005663 20 C 0.000001 0.000000 0.000097 -0.000333 -0.003339 0.006485 21 H 0.000000 0.000000 0.000000 0.000000 -0.000010 -0.000040 22 H 0.000000 0.000000 -0.000004 -0.000002 0.000357 -0.000626 23 H 0.000000 0.000000 0.000003 0.000005 -0.000103 0.000214 24 H 0.000000 0.000000 -0.000043 -0.000012 -0.001816 0.001682 25 H -0.000009 0.000005 -0.000040 -0.002732 0.019217 0.017717 26 H 0.000094 -0.000406 0.001556 -0.006469 0.406750 -0.054189 27 H -0.001251 0.004827 0.006955 0.355492 -0.056168 0.017076 28 H 0.409428 -0.059302 0.013919 -0.000344 -0.001576 0.000937 29 H 0.416389 -0.035177 -0.029851 0.006150 -0.003295 0.002815 30 H 0.424007 -0.036601 -0.027938 -0.004406 -0.001368 -0.003052 7 8 9 10 11 12 1 C -0.112045 -0.156593 -0.002704 -0.000074 0.006485 0.002136 2 O 0.004495 0.167604 -0.006413 -0.000395 0.005663 0.001947 3 C -0.469988 0.367352 -0.075410 -0.018454 -0.150624 0.044771 4 C -0.862987 -1.334900 -0.009555 -0.008043 -0.050033 0.037615 5 C -0.986906 -0.710592 -0.000796 -0.011025 0.106136 1.034333 6 C 1.316364 -1.081181 0.037230 -0.027593 -0.290056 -1.152985 7 C 9.819679 -1.649672 -0.003319 0.402769 -1.152985 -0.878479 8 C -1.649672 9.251987 0.403900 -0.020000 0.579919 0.257573 9 H -0.003319 0.403900 0.541539 -0.004796 0.001682 0.000801 10 H 0.402769 -0.020000 -0.004796 0.528374 0.017717 -0.002493 11 C -1.152985 0.579919 0.001682 0.017717 6.632695 1.316364 12 C -0.878479 0.257573 0.000801 -0.002493 1.316364 9.819679 13 C 0.257573 -0.201396 -0.000126 -0.004550 -1.081181 -1.649672 14 C 0.044771 0.061903 -0.000043 -0.000040 -0.540052 -0.469988 15 C 0.037615 -0.159351 -0.000012 -0.002732 -0.311008 -0.862987 16 C 1.034333 0.023104 -0.001816 0.019217 -0.031134 -0.986906 17 H 0.022311 -0.006654 0.000047 0.000987 -0.054189 -0.018715 18 H 0.002258 -0.000347 0.000000 0.000042 0.017076 -0.013011 19 O 0.001947 0.000103 0.000000 0.000005 -0.038454 0.004495 20 C 0.002136 0.000177 0.000000 -0.000009 -0.029816 -0.112045 21 H 0.000003 -0.000001 0.000000 0.000000 0.000937 0.004449 22 H -0.000091 0.000004 0.000000 0.000000 0.002815 0.024706 23 H 0.000016 -0.000004 0.000000 0.000000 -0.003052 -0.003376 24 H 0.000801 -0.000126 0.000000 0.000001 0.037230 -0.003319 25 H -0.002493 -0.004550 0.000001 0.000089 -0.027593 0.402769 26 H -0.018715 -0.006827 0.000089 -0.000416 0.012573 0.022311 27 H -0.013011 0.038070 -0.000270 0.000078 0.002225 0.002258 28 H 0.004449 0.008484 0.000449 -0.000002 -0.000040 0.000003 29 H 0.024706 -0.003648 -0.002358 0.000078 -0.000626 -0.000091 30 H -0.003376 0.028516 -0.001856 0.000005 0.000214 0.000016 13 14 15 16 17 18 1 C 0.000177 0.000097 -0.000333 -0.003339 -0.000022 0.000000 2 O 0.000103 -0.000008 -0.000029 -0.003472 0.000004 0.000000 3 C 0.061903 0.002767 0.013787 -0.025441 -0.000216 0.000009 4 C -0.159351 0.013787 -0.023761 0.183966 -0.001633 -0.000050 5 C 0.023104 -0.025441 0.183966 -0.882355 -0.004322 -0.001141 6 C 0.579919 -0.150624 -0.050033 0.106136 0.012573 0.002225 7 C 0.257573 0.044771 0.037615 1.034333 0.022311 0.002258 8 C -0.201396 0.061903 -0.159351 0.023104 -0.006654 -0.000347 9 H -0.000126 -0.000043 -0.000012 -0.001816 0.000047 0.000000 10 H -0.004550 -0.000040 -0.002732 0.019217 0.000987 0.000042 11 C -1.081181 -0.540052 -0.311008 -0.031134 -0.054189 0.017076 12 C -1.649672 -0.469988 -0.862987 -0.986906 -0.018715 -0.013011 13 C 9.251987 0.367352 -1.334900 -0.710592 -0.006827 0.038070 14 C 0.367352 6.301221 0.455306 -0.147006 0.001556 0.006955 15 C -1.334900 0.455306 8.939834 -0.469169 -0.006469 0.355492 16 C -0.710592 -0.147006 -0.469169 7.959518 0.406750 -0.056168 17 H -0.006827 0.001556 -0.006469 0.406750 0.527624 -0.004913 18 H 0.038070 0.006955 0.355492 -0.056168 -0.004913 0.521280 19 O 0.167604 0.395359 -0.648417 -0.001768 -0.000406 0.004827 20 C -0.156593 -0.032628 0.085867 0.047152 0.000094 -0.001251 21 H 0.008484 0.013919 -0.000344 -0.001576 0.000000 -0.000048 22 H -0.003648 -0.029851 0.006150 -0.003295 -0.000002 0.000084 23 H 0.028516 -0.027938 -0.004406 -0.001368 0.000000 0.000085 24 H 0.403900 -0.075410 -0.009555 -0.000796 0.000089 -0.000270 25 H -0.020000 -0.018454 -0.008043 -0.011025 -0.000416 0.000078 26 H -0.006654 -0.000216 -0.001633 -0.004322 0.000081 0.000001 27 H -0.000347 0.000009 -0.000050 -0.001141 0.000001 0.000000 28 H -0.000001 0.000000 0.000000 -0.000010 0.000000 0.000000 29 H 0.000004 -0.000004 -0.000002 0.000357 0.000000 0.000000 30 H -0.000004 0.000003 0.000005 -0.000103 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000000 0.000001 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C -0.000008 0.000097 0.000000 -0.000004 0.000003 -0.000043 4 C -0.000029 -0.000333 0.000000 -0.000002 0.000005 -0.000012 5 C -0.003472 -0.003339 -0.000010 0.000357 -0.000103 -0.001816 6 C 0.005663 0.006485 -0.000040 -0.000626 0.000214 0.001682 7 C 0.001947 0.002136 0.000003 -0.000091 0.000016 0.000801 8 C 0.000103 0.000177 -0.000001 0.000004 -0.000004 -0.000126 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000005 -0.000009 0.000000 0.000000 0.000000 0.000001 11 C -0.038454 -0.029816 0.000937 0.002815 -0.003052 0.037230 12 C 0.004495 -0.112045 0.004449 0.024706 -0.003376 -0.003319 13 C 0.167604 -0.156593 0.008484 -0.003648 0.028516 0.403900 14 C 0.395359 -0.032628 0.013919 -0.029851 -0.027938 -0.075410 15 C -0.648417 0.085867 -0.000344 0.006150 -0.004406 -0.009555 16 C -0.001768 0.047152 -0.001576 -0.003295 -0.001368 -0.000796 17 H -0.000406 0.000094 0.000000 -0.000002 0.000000 0.000089 18 H 0.004827 -0.001251 -0.000048 0.000084 0.000085 -0.000270 19 O 8.392270 0.153266 -0.059302 -0.035177 -0.036601 -0.006413 20 C 0.153266 5.076701 0.409428 0.416389 0.424007 -0.002704 21 H -0.059302 0.409428 0.506676 -0.024014 -0.024124 0.000449 22 H -0.035177 0.416389 -0.024014 0.535651 -0.047354 -0.002358 23 H -0.036601 0.424007 -0.024124 -0.047354 0.537211 -0.001856 24 H -0.006413 -0.002704 0.000449 -0.002358 -0.001856 0.541539 25 H -0.000395 -0.000074 -0.000002 0.000078 0.000005 -0.004796 26 H 0.000004 -0.000022 0.000000 0.000000 0.000000 0.000047 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 C -0.000009 0.000094 -0.001251 0.409428 0.416389 0.424007 2 O 0.000005 -0.000406 0.004827 -0.059302 -0.035177 -0.036601 3 C -0.000040 0.001556 0.006955 0.013919 -0.029851 -0.027938 4 C -0.002732 -0.006469 0.355492 -0.000344 0.006150 -0.004406 5 C 0.019217 0.406750 -0.056168 -0.001576 -0.003295 -0.001368 6 C 0.017717 -0.054189 0.017076 0.000937 0.002815 -0.003052 7 C -0.002493 -0.018715 -0.013011 0.004449 0.024706 -0.003376 8 C -0.004550 -0.006827 0.038070 0.008484 -0.003648 0.028516 9 H 0.000001 0.000089 -0.000270 0.000449 -0.002358 -0.001856 10 H 0.000089 -0.000416 0.000078 -0.000002 0.000078 0.000005 11 C -0.027593 0.012573 0.002225 -0.000040 -0.000626 0.000214 12 C 0.402769 0.022311 0.002258 0.000003 -0.000091 0.000016 13 C -0.020000 -0.006654 -0.000347 -0.000001 0.000004 -0.000004 14 C -0.018454 -0.000216 0.000009 0.000000 -0.000004 0.000003 15 C -0.008043 -0.001633 -0.000050 0.000000 -0.000002 0.000005 16 C -0.011025 -0.004322 -0.001141 -0.000010 0.000357 -0.000103 17 H -0.000416 0.000081 0.000001 0.000000 0.000000 0.000000 18 H 0.000078 0.000001 0.000000 0.000000 0.000000 0.000000 19 O -0.000395 0.000004 0.000000 0.000000 0.000000 0.000000 20 C -0.000074 -0.000022 0.000000 0.000000 0.000000 0.000000 21 H -0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000078 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000005 0.000000 0.000000 0.000000 0.000000 0.000000 24 H -0.004796 0.000047 0.000000 0.000000 0.000000 0.000000 25 H 0.528374 0.000987 0.000042 0.000000 0.000000 0.000000 26 H 0.000987 0.527624 -0.004913 0.000000 -0.000002 0.000000 27 H 0.000042 -0.004913 0.521280 -0.000048 0.000084 0.000085 28 H 0.000000 0.000000 -0.000048 0.506676 -0.024014 -0.024124 29 H 0.000000 -0.000002 0.000084 -0.024014 0.535651 -0.047354 30 H 0.000000 0.000000 0.000085 -0.024124 -0.047354 0.537211 Mulliken charges: 1 1 C -0.282986 2 O -0.295100 3 C -0.147301 4 C -0.184787 5 C -0.437732 6 C 1.021112 7 C -0.822160 8 C 0.147145 9 H 0.123735 10 H 0.131262 11 C 1.021112 12 C -0.822160 13 C 0.147145 14 C -0.147301 15 C -0.184787 16 C -0.437732 17 H 0.132666 18 H 0.128720 19 O -0.295100 20 C -0.282986 21 H 0.165116 22 H 0.160189 23 H 0.160121 24 H 0.123735 25 H 0.131262 26 H 0.132666 27 H 0.128720 28 H 0.165116 29 H 0.160189 30 H 0.160121 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.202440 2 O -0.295100 3 C -0.147301 4 C -0.056067 5 C -0.305066 6 C 1.021112 7 C -0.690898 8 C 0.270880 11 C 1.021112 12 C -0.690898 13 C 0.270880 14 C -0.147301 15 C -0.056067 16 C -0.305066 19 O -0.295100 20 C 0.202440 Electronic spatial extent (au): = 5783.7012 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.7886 Tot= 0.7886 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.4997 YY= -77.4942 ZZ= -98.9571 XY= -13.8484 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.8173 YY= 9.8228 ZZ= -11.6401 XY= -13.8484 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.9489 XYY= 0.0000 XXY= 0.0000 XXZ= -1.0409 XZZ= 0.0000 YZZ= 0.0000 YYZ= 25.9104 XYZ= -13.1790 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -640.4386 YYYY= -5863.9369 ZZZZ= -198.8241 XXXY= 256.0287 XXXZ= 0.0000 YYYX= -176.7279 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1156.7920 XXZZ= -143.1759 YYZZ= -1195.0348 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 83.9879 N-N= 9.888327818013D+02 E-N=-3.589590726315D+03 KE= 6.896548371282D+02 Symmetry A KE= 3.463309734794D+02 Symmetry B KE= 3.433238636488D+02 1\1\GINC-COMPUTE-0-13\SP\RM062X\6-311+G(2d,p)\C14H14O2\ZDANOVSKAIA\01- Apr-2018\0\\#N M062X/6-311+G(2d,p) NMR Geom=Connectivity\\14. B1\\0,1\ C\O,1,1.410906204\C,2,1.358805953,1,117.511681\C,3,1.394628903,2,115.9 632984,1,179.7828365,0\C,4,1.380000717,3,120.188763,2,-179.8655547,0\C ,5,1.399545724,4,121.3619437,3,-0.15777144,0\C,6,1.390472432,5,117.605 8374,4,0.08534071,0\C,7,1.391130099,6,121.8154518,5,0.065858,0\H,8,1.0 8074447,7,119.257814,6,-179.5280886,0\H,7,1.083842799,6,119.4404253,5, -178.4146603,0\C,6,1.480515688,5,121.1223436,4,-179.9308431,0\C,11,1.3 90472432,6,121.271817,5,38.52280151,0\C,12,1.391130099,11,121.8154518, 6,-179.9179326,0\C,13,1.390245337,12,119.5377903,11,-0.14321145,0\C,14 ,1.394628903,13,119.4899613,12,0.06948686,0\C,15,1.380000717,14,120.18 8763,13,0.07793484,0\H,16,1.083684148,15,119.2036637,14,178.3726394,0\ H,15,1.082547894,14,118.4397563,13,179.3410357,0\O,14,1.358805953,13,1 24.5467139,12,-179.9921974,0\C,19,1.410906204,14,117.511681,13,-0.1574 4364,0\H,20,1.086914551,19,106.1447849,14,-179.8101786,0\H,20,1.093705 364,19,111.1677925,14,-60.89342593,0\H,20,1.093623724,19,111.1607931,1 4,61.30401945,0\H,13,1.08074447,12,119.257814,11,-179.5280886,0\H,12,1 .083842799,11,119.4404253,16,-178.4146603,0\H,5,1.083684148,4,119.2036 637,3,178.3726394,0\H,4,1.082547894,3,118.4397563,8,179.3410357,0\H,1, 1.086914551,2,106.1447849,3,-179.8101786,0\H,1,1.093705364,2,111.16779 25,3,-60.89342593,0\H,1,1.093623724,2,111.1607931,3,61.30401945,0\\Ver sion=EM64L-G09RevD.01\State=1-A\HF=-692.2632019\RMSD=9.827e-09\Dipole= 0.0538151,-0.2933662,-0.0854821\Quadrupole=-3.4033799,-7.6029477,11.00 63276,-1.2030476,7.4343521,-4.364981\PG=C02 [X(C14H14O2)]\\@ ALMOST ANYTHING IS EASIER TO GET INTO THAN OUT OF. -- AGNES ALLEN'S LAW FROM PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 1 hours 2 minutes 51.1 seconds. File lengths (MBytes): RWF= 153 Int= 0 D2E= 0 Chk= 15 Scr= 1 Normal termination of Gaussian 09 at Sun Apr 1 14:30:38 2018.