Entering Gaussian System, Link 0=g16 Initial command: /apps/gaussian/g16-a03/l1.exe "./Gau-9614.inp" -scrdir="./" Entering Link 1 = /apps/gaussian/g16-a03/l1.exe PID= 9616. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, 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 A.03, 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, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 23-Mar-2018 ****************************************** %mem=240000MB %nprocshared=24 Will use up to 24 processors via shared memory. %chk=CAS_S1_opt.chk %oldchk=/work/tam10/CompLab/dicyclohexene/HF.chk Copying data from "/work/tam10/CompLab/dicyclohexene/HF.chk" to current chk file "CAS_S1_opt.chk" IOpt= 2 FromEx=T IUOpen= 4 IOptOp= 5 NList= 0 IFRang= 0 IUIn= 4 IUOut= 2. ---------------------------------------------------------------------- #p opt freq casscf(4,4,nroot=2)/3-21g geom=connectivity gfprint integr al=grid=ultrafine pop=full ---------------------------------------------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,24=100,25=1,71=1,75=-5,116=101/1,2,3; 4/17=4,18=4,43=1/1,5; 5/5=2,17=1000000,28=2,38=5/10; 6/7=3,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,25=1,71=1,75=-5,116=101/1,2,3; 4/5=5,16=3,17=4,18=4,43=1,69=1/1,5; 5/5=2,17=1000000,23=1,28=2,38=5/10; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; Leave Link 1 at Fri Mar 23 10:06:45 2018, MaxMem= 31457280000 cpu: 2.4 elap: 0.1 (Enter /apps/gaussian/g16-a03/l101.exe) ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.68712 1.12355 -0.79039 C 1.24305 1.04639 -0.69863 C 0.47266 -0.02386 -0.51716 C -0.92165 0.03102 -0.98212 H -2.6684 1.06732 -1.2425 H 0.83604 1.88276 -1.23476 C 2.66954 1.17658 -0.21883 H 3.34132 1.14584 -1.07442 H 2.80026 2.14997 0.24563 C 3.04471 0.05983 0.76956 H 4.11666 0.0486 0.93182 H 2.56412 0.24255 1.72559 C 2.56489 -1.28721 0.20745 H 2.89391 -2.10648 0.83725 H 2.99529 -1.43318 -0.77831 C 1.02807 -1.30339 0.10113 H 0.72721 -2.15168 -0.50179 H 0.59864 -1.44563 1.08912 C -1.82883 -1.18751 -0.97088 H -2.5303 -1.16922 -1.79577 H -1.31062 -2.13372 -0.98292 C -2.6668 -0.98982 0.39778 H -2.66497 -1.9149 0.96381 H -3.69342 -0.78024 0.12075 C -2.16346 0.15966 1.3561 H -1.25617 -0.18096 1.83882 H -2.91265 0.30441 2.12699 C -1.80831 1.56753 0.65353 H -2.61007 2.28046 0.78791 H -0.90736 1.95756 1.09748 ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITRead= 0 0 0 0 0 0 0 0 0 0 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 NAtoms= 30 NQM= 30 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 12 12 12 1 1 12 1 1 12 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 NucSpn= 0 0 0 0 1 1 0 1 1 0 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 6.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 1 1 12 1 1 12 1 1 12 1 AtmWgt= 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 NucSpn= 1 1 0 1 1 0 1 1 0 1 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 AtZNuc= 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 6.0000000 1.0000000 Atom 21 22 23 24 25 26 27 28 29 30 IAtWgt= 1 12 1 1 12 1 1 12 1 1 AtmWgt= 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 NucSpn= 1 0 1 1 0 1 1 0 1 1 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 AtZNuc= 1.0000000 6.0000000 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 Leave Link 101 at Fri Mar 23 10:06:45 2018, MaxMem= 31457280000 cpu: 9.5 elap: 0.4 (Enter /apps/gaussian/g16-a03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3477 estimate D2E/DX2 ! ! R2 R(1,5) 1.0819 estimate D2E/DX2 ! ! R3 R(1,28) 1.5155 estimate D2E/DX2 ! ! R4 R(2,3) 1.3311 estimate D2E/DX2 ! ! R5 R(2,6) 1.0736 estimate D2E/DX2 ! ! R6 R(2,7) 1.5106 estimate D2E/DX2 ! ! R7 R(3,4) 1.4708 estimate D2E/DX2 ! ! R8 R(3,16) 1.5258 estimate D2E/DX2 ! ! R9 R(4,19) 1.5192 estimate D2E/DX2 ! ! R10 R(7,8) 1.0882 estimate D2E/DX2 ! ! R11 R(7,9) 1.0864 estimate D2E/DX2 ! ! R12 R(7,10) 1.5378 estimate D2E/DX2 ! ! R13 R(10,11) 1.0842 estimate D2E/DX2 ! ! R14 R(10,12) 1.0855 estimate D2E/DX2 ! ! R15 R(10,13) 1.5365 estimate D2E/DX2 ! ! R16 R(13,14) 1.0845 estimate D2E/DX2 ! ! R17 R(13,15) 1.0855 estimate D2E/DX2 ! ! R18 R(13,16) 1.5406 estimate D2E/DX2 ! ! R19 R(16,17) 1.0833 estimate D2E/DX2 ! ! R20 R(16,18) 1.0866 estimate D2E/DX2 ! ! R21 R(19,20) 1.083 estimate D2E/DX2 ! ! R22 R(19,21) 1.0789 estimate D2E/DX2 ! ! R23 R(19,22) 1.6169 estimate D2E/DX2 ! ! R24 R(22,23) 1.0845 estimate D2E/DX2 ! ! R25 R(22,24) 1.0838 estimate D2E/DX2 ! ! R26 R(22,25) 1.5789 estimate D2E/DX2 ! ! R27 R(25,26) 1.0827 estimate D2E/DX2 ! ! R28 R(25,27) 1.0847 estimate D2E/DX2 ! ! R29 R(25,28) 1.613 estimate D2E/DX2 ! ! R30 R(28,29) 1.0813 estimate D2E/DX2 ! ! R31 R(28,30) 1.0775 estimate D2E/DX2 ! ! A1 A(4,1,5) 114.4294 estimate D2E/DX2 ! ! A2 A(4,1,28) 114.7375 estimate D2E/DX2 ! ! A3 A(5,1,28) 109.9289 estimate D2E/DX2 ! ! A4 A(3,2,6) 118.3617 estimate D2E/DX2 ! ! A5 A(3,2,7) 124.925 estimate D2E/DX2 ! ! A6 A(6,2,7) 116.7092 estimate D2E/DX2 ! ! A7 A(2,3,4) 118.3953 estimate D2E/DX2 ! ! A8 A(2,3,16) 121.2542 estimate D2E/DX2 ! ! A9 A(4,3,16) 120.2968 estimate D2E/DX2 ! ! A10 A(1,4,3) 121.5811 estimate D2E/DX2 ! ! A11 A(1,4,19) 108.0594 estimate D2E/DX2 ! ! A12 A(3,4,19) 122.2639 estimate D2E/DX2 ! ! A13 A(2,7,8) 109.3161 estimate D2E/DX2 ! ! A14 A(2,7,9) 109.0637 estimate D2E/DX2 ! ! A15 A(2,7,10) 111.8352 estimate D2E/DX2 ! ! A16 A(8,7,9) 106.6867 estimate D2E/DX2 ! ! A17 A(8,7,10) 109.5243 estimate D2E/DX2 ! ! A18 A(9,7,10) 110.2751 estimate D2E/DX2 ! ! A19 A(7,10,11) 110.1769 estimate D2E/DX2 ! ! A20 A(7,10,12) 109.622 estimate D2E/DX2 ! ! A21 A(7,10,13) 108.9863 estimate D2E/DX2 ! ! A22 A(11,10,12) 107.9181 estimate D2E/DX2 ! ! A23 A(11,10,13) 110.7583 estimate D2E/DX2 ! ! A24 A(12,10,13) 109.3612 estimate D2E/DX2 ! ! A25 A(10,13,14) 110.7998 estimate D2E/DX2 ! ! A26 A(10,13,15) 109.0449 estimate D2E/DX2 ! ! A27 A(10,13,16) 110.242 estimate D2E/DX2 ! ! A28 A(14,13,15) 107.7884 estimate D2E/DX2 ! ! A29 A(14,13,16) 109.56 estimate D2E/DX2 ! ! A30 A(15,13,16) 109.3569 estimate D2E/DX2 ! ! A31 A(3,16,13) 112.4755 estimate D2E/DX2 ! ! A32 A(3,16,17) 109.2713 estimate D2E/DX2 ! ! A33 A(3,16,18) 109.5338 estimate D2E/DX2 ! ! A34 A(13,16,17) 108.8849 estimate D2E/DX2 ! ! A35 A(13,16,18) 109.4424 estimate D2E/DX2 ! ! A36 A(17,16,18) 107.0838 estimate D2E/DX2 ! ! A37 A(4,19,20) 111.5676 estimate D2E/DX2 ! ! A38 A(4,19,21) 114.6173 estimate D2E/DX2 ! ! A39 A(4,19,22) 102.5722 estimate D2E/DX2 ! ! A40 A(20,19,21) 108.507 estimate D2E/DX2 ! ! A41 A(20,19,22) 107.8778 estimate D2E/DX2 ! ! A42 A(21,19,22) 111.4444 estimate D2E/DX2 ! ! A43 A(19,22,23) 109.6712 estimate D2E/DX2 ! ! A44 A(19,22,24) 107.3492 estimate D2E/DX2 ! ! A45 A(19,22,25) 115.9472 estimate D2E/DX2 ! ! A46 A(23,22,24) 107.4549 estimate D2E/DX2 ! ! A47 A(23,22,25) 107.6782 estimate D2E/DX2 ! ! A48 A(24,22,25) 108.4404 estimate D2E/DX2 ! ! A49 A(22,25,26) 107.9817 estimate D2E/DX2 ! ! A50 A(22,25,27) 107.9585 estimate D2E/DX2 ! ! A51 A(22,25,28) 116.1836 estimate D2E/DX2 ! ! A52 A(26,25,27) 107.6928 estimate D2E/DX2 ! ! A53 A(26,25,28) 106.5163 estimate D2E/DX2 ! ! A54 A(27,25,28) 110.1913 estimate D2E/DX2 ! ! A55 A(1,28,25) 100.1888 estimate D2E/DX2 ! ! A56 A(1,28,29) 111.7693 estimate D2E/DX2 ! ! A57 A(1,28,30) 115.5792 estimate D2E/DX2 ! ! A58 A(25,28,29) 110.9832 estimate D2E/DX2 ! ! A59 A(25,28,30) 108.6982 estimate D2E/DX2 ! ! A60 A(29,28,30) 109.2778 estimate D2E/DX2 ! ! D1 D(5,1,4,3) 175.6602 estimate D2E/DX2 ! ! D2 D(5,1,4,19) -35.0747 estimate D2E/DX2 ! ! D3 D(28,1,4,3) -55.9153 estimate D2E/DX2 ! ! D4 D(28,1,4,19) 93.3498 estimate D2E/DX2 ! ! D5 D(4,1,28,25) -48.3086 estimate D2E/DX2 ! ! D6 D(4,1,28,29) -165.9247 estimate D2E/DX2 ! ! D7 D(4,1,28,30) 68.2518 estimate D2E/DX2 ! ! D8 D(5,1,28,25) 82.3396 estimate D2E/DX2 ! ! D9 D(5,1,28,29) -35.2765 estimate D2E/DX2 ! ! D10 D(5,1,28,30) -161.1 estimate D2E/DX2 ! ! D11 D(6,2,3,4) -3.9832 estimate D2E/DX2 ! ! D12 D(6,2,3,16) 173.3594 estimate D2E/DX2 ! ! D13 D(7,2,3,4) 176.7702 estimate D2E/DX2 ! ! D14 D(7,2,3,16) -5.8872 estimate D2E/DX2 ! ! D15 D(3,2,7,8) 109.0363 estimate D2E/DX2 ! ! D16 D(3,2,7,9) -134.6652 estimate D2E/DX2 ! ! D17 D(3,2,7,10) -12.4273 estimate D2E/DX2 ! ! D18 D(6,2,7,8) -70.2215 estimate D2E/DX2 ! ! D19 D(6,2,7,9) 46.077 estimate D2E/DX2 ! ! D20 D(6,2,7,10) 168.3149 estimate D2E/DX2 ! ! D21 D(2,3,4,1) -42.4769 estimate D2E/DX2 ! ! D22 D(2,3,4,19) 172.5954 estimate D2E/DX2 ! ! D23 D(16,3,4,1) 140.1541 estimate D2E/DX2 ! ! D24 D(16,3,4,19) -4.7736 estimate D2E/DX2 ! ! D25 D(2,3,16,13) -11.2638 estimate D2E/DX2 ! ! D26 D(2,3,16,17) -132.3089 estimate D2E/DX2 ! ! D27 D(2,3,16,18) 110.674 estimate D2E/DX2 ! ! D28 D(4,3,16,13) 166.0287 estimate D2E/DX2 ! ! D29 D(4,3,16,17) 44.9836 estimate D2E/DX2 ! ! D30 D(4,3,16,18) -72.0335 estimate D2E/DX2 ! ! D31 D(1,4,19,20) 64.0302 estimate D2E/DX2 ! ! D32 D(1,4,19,21) -172.1519 estimate D2E/DX2 ! ! D33 D(1,4,19,22) -51.2068 estimate D2E/DX2 ! ! D34 D(3,4,19,20) -146.9589 estimate D2E/DX2 ! ! D35 D(3,4,19,21) -23.1409 estimate D2E/DX2 ! ! D36 D(3,4,19,22) 97.8041 estimate D2E/DX2 ! ! D37 D(2,7,10,11) 167.9082 estimate D2E/DX2 ! ! D38 D(2,7,10,12) -73.4724 estimate D2E/DX2 ! ! D39 D(2,7,10,13) 46.1891 estimate D2E/DX2 ! ! D40 D(8,7,10,11) 46.5648 estimate D2E/DX2 ! ! D41 D(8,7,10,12) 165.1843 estimate D2E/DX2 ! ! D42 D(8,7,10,13) -75.1543 estimate D2E/DX2 ! ! D43 D(9,7,10,11) -70.5498 estimate D2E/DX2 ! ! D44 D(9,7,10,12) 48.0696 estimate D2E/DX2 ! ! D45 D(9,7,10,13) 167.7311 estimate D2E/DX2 ! ! D46 D(7,10,13,14) 174.8174 estimate D2E/DX2 ! ! D47 D(7,10,13,15) 56.3372 estimate D2E/DX2 ! ! D48 D(7,10,13,16) -63.7305 estimate D2E/DX2 ! ! D49 D(11,10,13,14) 53.4518 estimate D2E/DX2 ! ! D50 D(11,10,13,15) -65.0284 estimate D2E/DX2 ! ! D51 D(11,10,13,16) 174.9039 estimate D2E/DX2 ! ! D52 D(12,10,13,14) -65.3596 estimate D2E/DX2 ! ! D53 D(12,10,13,15) 176.1603 estimate D2E/DX2 ! ! D54 D(12,10,13,16) 56.0925 estimate D2E/DX2 ! ! D55 D(10,13,16,3) 45.6951 estimate D2E/DX2 ! ! D56 D(10,13,16,17) 166.9613 estimate D2E/DX2 ! ! D57 D(10,13,16,18) -76.2945 estimate D2E/DX2 ! ! D58 D(14,13,16,3) 167.8816 estimate D2E/DX2 ! ! D59 D(14,13,16,17) -70.8522 estimate D2E/DX2 ! ! D60 D(14,13,16,18) 45.892 estimate D2E/DX2 ! ! D61 D(15,13,16,3) -74.1843 estimate D2E/DX2 ! ! D62 D(15,13,16,17) 47.0819 estimate D2E/DX2 ! ! D63 D(15,13,16,18) 163.8261 estimate D2E/DX2 ! ! D64 D(4,19,22,23) -131.8988 estimate D2E/DX2 ! ! D65 D(4,19,22,24) 111.6517 estimate D2E/DX2 ! ! D66 D(4,19,22,25) -9.7181 estimate D2E/DX2 ! ! D67 D(20,19,22,23) 110.2177 estimate D2E/DX2 ! ! D68 D(20,19,22,24) -6.2318 estimate D2E/DX2 ! ! D69 D(20,19,22,25) -127.6016 estimate D2E/DX2 ! ! D70 D(21,19,22,23) -8.7968 estimate D2E/DX2 ! ! D71 D(21,19,22,24) -125.2463 estimate D2E/DX2 ! ! D72 D(21,19,22,25) 113.3839 estimate D2E/DX2 ! ! D73 D(19,22,25,26) -74.3702 estimate D2E/DX2 ! ! D74 D(19,22,25,27) 169.4568 estimate D2E/DX2 ! ! D75 D(19,22,25,28) 45.1451 estimate D2E/DX2 ! ! D76 D(23,22,25,26) 48.8597 estimate D2E/DX2 ! ! D77 D(23,22,25,27) -67.3133 estimate D2E/DX2 ! ! D78 D(23,22,25,28) 168.375 estimate D2E/DX2 ! ! D79 D(24,22,25,26) 164.8447 estimate D2E/DX2 ! ! D80 D(24,22,25,27) 48.6717 estimate D2E/DX2 ! ! D81 D(24,22,25,28) -75.64 estimate D2E/DX2 ! ! D82 D(22,25,28,1) -17.1152 estimate D2E/DX2 ! ! D83 D(22,25,28,29) 101.0819 estimate D2E/DX2 ! ! D84 D(22,25,28,30) -138.7125 estimate D2E/DX2 ! ! D85 D(26,25,28,1) 103.191 estimate D2E/DX2 ! ! D86 D(26,25,28,29) -138.6119 estimate D2E/DX2 ! ! D87 D(26,25,28,30) -18.4063 estimate D2E/DX2 ! ! D88 D(27,25,28,1) -140.2705 estimate D2E/DX2 ! ! D89 D(27,25,28,29) -22.0734 estimate D2E/DX2 ! ! D90 D(27,25,28,30) 98.1322 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 180 maximum allowed number of steps= 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Mar 23 10:06:45 2018, MaxMem= 31457280000 cpu: 0.3 elap: 0.0 (Enter /apps/gaussian/g16-a03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.687120 1.123549 -0.790387 2 6 0 1.243045 1.046391 -0.698625 3 6 0 0.472660 -0.023860 -0.517157 4 6 0 -0.921648 0.031017 -0.982122 5 1 0 -2.668396 1.067315 -1.242499 6 1 0 0.836036 1.882764 -1.234763 7 6 0 2.669536 1.176576 -0.218825 8 1 0 3.341322 1.145839 -1.074416 9 1 0 2.800261 2.149971 0.245625 10 6 0 3.044710 0.059831 0.769560 11 1 0 4.116659 0.048600 0.931818 12 1 0 2.564124 0.242552 1.725589 13 6 0 2.564888 -1.287208 0.207450 14 1 0 2.893912 -2.106480 0.837253 15 1 0 2.995287 -1.433178 -0.778314 16 6 0 1.028070 -1.303391 0.101132 17 1 0 0.727213 -2.151683 -0.501793 18 1 0 0.598639 -1.445632 1.089119 19 6 0 -1.828827 -1.187514 -0.970875 20 1 0 -2.530296 -1.169222 -1.795773 21 1 0 -1.310624 -2.133718 -0.982919 22 6 0 -2.666797 -0.989824 0.397776 23 1 0 -2.664970 -1.914903 0.963812 24 1 0 -3.693422 -0.780235 0.120753 25 6 0 -2.163456 0.159658 1.356097 26 1 0 -1.256171 -0.180963 1.838823 27 1 0 -2.912646 0.304408 2.126988 28 6 0 -1.808310 1.567534 0.653528 29 1 0 -2.610072 2.280460 0.787908 30 1 0 -0.907357 1.957557 1.097482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.932617 0.000000 3 C 2.460864 1.331113 0.000000 4 C 1.347715 2.407748 1.470816 0.000000 5 H 1.081883 3.949127 3.403383 2.047642 0.000000 6 H 2.672114 1.073601 2.069351 2.565589 3.598063 7 C 4.394308 1.510640 2.521173 3.845976 5.436301 8 H 5.036507 2.133981 3.147690 4.407296 6.012581 9 H 4.718416 2.129417 3.274920 4.455327 5.769997 10 C 5.094619 2.524849 2.877166 4.336037 6.140276 11 H 6.148606 3.451317 3.922181 5.389621 7.197389 12 H 5.017905 2.875451 3.078166 4.418942 6.071989 13 C 4.988687 2.830888 2.549220 3.912637 5.918901 14 H 5.836793 3.876194 3.469034 4.736826 6.733321 15 H 5.334973 3.037263 2.901384 4.186620 6.208481 16 C 3.749280 2.491446 1.525766 2.599131 4.592325 17 H 4.079146 3.245382 2.143050 2.777344 4.737167 18 H 3.918919 3.133922 2.148820 2.963411 4.735490 19 C 2.322427 3.807998 2.618548 1.519183 2.421345 20 H 2.641694 4.511184 3.458968 2.165722 2.308090 21 H 3.284601 4.088416 2.801524 2.199405 3.486766 22 C 2.614927 4.542591 3.409748 2.447811 2.631031 23 H 3.642196 5.177407 3.951460 3.257673 3.709642 24 H 2.912013 5.326974 4.281971 3.091471 2.514473 25 C 2.400703 4.075835 3.239115 2.650642 2.798483 26 H 2.966515 3.767110 2.926462 2.848609 3.612080 27 H 3.268636 5.079803 4.308081 3.702078 3.463398 28 C 1.515487 3.377969 3.017592 2.412966 2.141235 29 H 2.163631 4.310362 4.064028 3.323218 2.365941 30 H 2.206275 2.946261 2.904741 2.834874 3.060931 6 7 8 9 10 6 H 0.000000 7 C 2.211912 0.000000 8 H 2.616339 1.088245 0.000000 9 H 2.474091 1.086416 1.744573 0.000000 10 C 3.495517 1.537784 2.160472 2.168628 0.000000 11 H 4.338285 2.165750 2.414551 2.572844 1.084218 12 H 3.800035 2.159689 3.043024 2.425758 1.085514 13 C 3.888140 2.502577 2.857577 3.445440 1.536461 14 H 4.943902 3.456024 3.798978 4.298391 2.172608 15 H 3.983238 2.688858 2.618921 3.731681 2.151147 16 C 3.460213 2.991157 3.568161 3.884231 2.524283 17 H 4.101932 3.863935 4.246777 4.833259 3.446437 18 H 4.066326 3.588218 4.349588 4.299649 2.889948 19 C 4.074032 5.137097 5.673244 5.834992 5.323189 20 H 4.578378 5.918428 6.352618 6.602968 6.258770 21 H 4.561108 5.232930 5.692492 6.062894 5.181870 22 C 4.815266 5.792231 6.544150 6.306361 5.819047 23 H 5.613649 6.277964 7.042589 6.848923 6.044647 24 H 5.426323 6.665708 7.390928 7.125280 6.821223 25 C 4.321875 5.183851 6.097748 5.461958 5.242040 26 H 4.252438 4.635515 5.602170 4.942284 4.438342 27 H 5.276855 6.117538 7.075953 6.291497 6.114942 28 C 3.264595 4.578750 5.448149 4.663105 5.083152 29 H 4.015597 5.486924 6.338352 5.439007 6.075203 30 H 2.912796 3.890599 4.840176 3.809083 4.396331 11 12 13 14 15 11 H 0.000000 12 H 1.754439 0.000000 13 C 2.171885 2.155206 0.000000 14 H 2.479601 2.532953 1.084488 0.000000 15 H 2.525409 3.043600 1.085487 1.753188 0.000000 16 C 3.472362 2.718136 1.540576 2.160600 2.158753 17 H 4.287753 3.750711 2.151137 2.547483 2.395177 18 H 3.825433 2.667994 2.160688 2.401757 3.038319 19 C 6.363727 5.349208 4.550068 5.139853 4.834202 20 H 7.287308 6.351867 5.476105 6.101910 5.624674 21 H 6.155009 5.291157 4.141636 4.581691 4.367321 22 C 6.883226 5.535736 5.243586 5.688721 5.799909 23 H 7.060231 5.707744 5.321419 5.563622 5.941849 24 H 7.895705 6.540525 6.279409 6.757608 6.780375 25 C 6.295410 4.742722 5.076421 5.566107 5.805641 26 H 5.453683 3.845366 4.299494 4.683369 5.147071 27 H 7.134774 5.491808 6.018409 6.418093 6.809086 28 C 6.122897 4.692875 5.241507 5.970178 5.842002 29 H 7.088781 5.639558 6.312321 7.038574 6.903927 30 H 5.377016 3.922619 4.834991 5.570795 5.499666 16 17 18 19 20 16 C 0.000000 17 H 1.083343 0.000000 18 H 1.086629 1.745291 0.000000 19 C 3.053602 2.771823 3.194181 0.000000 20 H 4.034627 3.640189 4.264884 1.082982 0.000000 21 H 2.708154 2.093940 2.900360 1.078880 1.754589 22 C 3.719995 3.698438 3.368796 1.616936 2.205102 23 H 3.841446 3.702832 3.299555 2.229629 2.861728 24 H 4.750428 4.670166 4.449975 2.198691 2.275356 25 C 3.728443 4.141258 3.205839 2.709547 3.440171 26 H 3.081748 3.646373 2.366805 3.038994 3.976222 27 H 4.713635 5.117758 4.058193 3.605170 4.207830 28 C 4.073377 4.647173 3.881019 3.198343 3.743017 29 H 5.152837 5.696024 4.926491 3.966170 4.310693 30 H 3.920762 4.702696 3.721530 3.875394 4.558684 21 22 23 24 25 21 H 0.000000 22 C 2.248114 0.000000 23 H 2.381574 1.084514 0.000000 24 H 2.954274 1.083803 1.748123 0.000000 25 C 3.384951 1.578936 2.170071 2.179511 0.000000 26 H 3.431974 2.172726 2.399355 3.041559 1.082688 27 H 4.264089 2.173857 2.517869 2.410610 1.084671 28 C 4.077366 2.709703 3.599654 3.057698 1.613024 29 H 4.930452 3.293961 4.199408 3.314604 2.240559 30 H 4.607518 3.503180 4.254764 4.026371 2.208417 26 27 28 29 30 26 H 0.000000 27 H 1.750010 0.000000 28 C 2.183351 2.232964 0.000000 29 H 2.999346 2.406131 1.081270 0.000000 30 H 2.290093 2.795348 1.077464 1.760494 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 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 -1.687120 1.123549 -0.790387 2 6 0 1.243045 1.046391 -0.698625 3 6 0 0.472660 -0.023860 -0.517157 4 6 0 -0.921648 0.031017 -0.982122 5 1 0 -2.668396 1.067315 -1.242499 6 1 0 0.836036 1.882764 -1.234763 7 6 0 2.669536 1.176576 -0.218825 8 1 0 3.341322 1.145839 -1.074416 9 1 0 2.800261 2.149971 0.245625 10 6 0 3.044710 0.059831 0.769560 11 1 0 4.116659 0.048600 0.931818 12 1 0 2.564124 0.242552 1.725589 13 6 0 2.564888 -1.287208 0.207450 14 1 0 2.893912 -2.106480 0.837253 15 1 0 2.995287 -1.433178 -0.778314 16 6 0 1.028070 -1.303391 0.101132 17 1 0 0.727213 -2.151683 -0.501793 18 1 0 0.598639 -1.445632 1.089119 19 6 0 -1.828827 -1.187514 -0.970875 20 1 0 -2.530296 -1.169222 -1.795773 21 1 0 -1.310624 -2.133718 -0.982919 22 6 0 -2.666797 -0.989824 0.397776 23 1 0 -2.664970 -1.914903 0.963812 24 1 0 -3.693422 -0.780235 0.120753 25 6 0 -2.163456 0.159658 1.356097 26 1 0 -1.256171 -0.180963 1.838823 27 1 0 -2.912646 0.304408 2.126988 28 6 0 -1.808310 1.567534 0.653528 29 1 0 -2.610072 2.280460 0.787908 30 1 0 -0.907357 1.957557 1.097482 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7430345 0.6368465 0.5754959 Leave Link 202 at Fri Mar 23 10:06:45 2018, MaxMem= 31457280000 cpu: 0.3 elap: 0.0 (Enter /apps/gaussian/g16-a03/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. AO basis set (Overlap normalization): Atom C1 Shell 1 S 3 bf 1 - 1 -3.188194808241 2.123199825635 -1.493615067401 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C1 Shell 2 SP 2 bf 2 - 5 -3.188194808241 2.123199825635 -1.493615067401 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -3.188194808241 2.123199825635 -1.493615067401 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 4 S 3 bf 10 - 10 2.349014539072 1.977392243377 -1.320210018759 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C2 Shell 5 SP 2 bf 11 - 14 2.349014539072 1.977392243377 -1.320210018759 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C2 Shell 6 SP 1 bf 15 - 18 2.349014539072 1.977392243377 -1.320210018759 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 7 S 3 bf 19 - 19 0.893197844287 -0.045089006467 -0.977285198386 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C3 Shell 8 SP 2 bf 20 - 23 0.893197844287 -0.045089006467 -0.977285198386 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C3 Shell 9 SP 1 bf 24 - 27 0.893197844287 -0.045089006467 -0.977285198386 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 10 S 3 bf 28 - 28 -1.741662407244 0.058613538771 -1.855941705895 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C4 Shell 11 SP 2 bf 29 - 32 -1.741662407244 0.058613538771 -1.855941705895 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C4 Shell 12 SP 1 bf 33 - 36 -1.741662407244 0.058613538771 -1.855941705895 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom H5 Shell 13 S 2 bf 37 - 37 -5.042537702652 2.016932998206 -2.347982925031 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H5 Shell 14 S 1 bf 38 - 38 -5.042537702652 2.016932998206 -2.347982925031 0.1831915800D+00 0.1000000000D+01 Atom H6 Shell 15 S 2 bf 39 - 39 1.579879025652 3.557908164406 -2.333364003731 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H6 Shell 16 S 1 bf 40 - 40 1.579879025652 3.557908164406 -2.333364003731 0.1831915800D+00 0.1000000000D+01 Atom C7 Shell 17 S 3 bf 41 - 41 5.044691852402 2.223406193171 -0.413519424193 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C7 Shell 18 SP 2 bf 42 - 45 5.044691852402 2.223406193171 -0.413519424193 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C7 Shell 19 SP 1 bf 46 - 49 5.044691852402 2.223406193171 -0.413519424193 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom H8 Shell 20 S 2 bf 50 - 50 6.314183405734 2.165321659743 -2.030352088835 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H8 Shell 21 S 1 bf 51 - 51 6.314183405734 2.165321659743 -2.030352088835 0.1831915800D+00 0.1000000000D+01 Atom H9 Shell 22 S 2 bf 52 - 52 5.291726331243 4.062856150001 0.464163874362 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H9 Shell 23 S 1 bf 53 - 53 5.291726331243 4.062856150001 0.464163874362 0.1831915800D+00 0.1000000000D+01 Atom C10 Shell 24 S 3 bf 54 - 54 5.753667925658 0.113063980165 1.454257531436 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C10 Shell 25 SP 2 bf 55 - 58 5.753667925658 0.113063980165 1.454257531436 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C10 Shell 26 SP 1 bf 59 - 62 5.753667925658 0.113063980165 1.454257531436 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom H11 Shell 27 S 2 bf 63 - 63 7.779357954799 0.091840431694 1.760880712955 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H11 Shell 28 S 1 bf 64 - 64 7.779357954799 0.091840431694 1.760880712955 0.1831915800D+00 0.1000000000D+01 Atom H12 Shell 29 S 2 bf 65 - 65 4.845492012216 0.458356642779 3.260890508577 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H12 Shell 30 S 1 bf 66 - 66 4.845492012216 0.458356642779 3.260890508577 0.1831915800D+00 0.1000000000D+01 Atom C13 Shell 31 S 3 bf 67 - 67 4.846935713932 -2.432470793560 0.392023579556 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C13 Shell 32 SP 2 bf 68 - 71 4.846935713932 -2.432470793560 0.392023579556 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C13 Shell 33 SP 1 bf 72 - 75 4.846935713932 -2.432470793560 0.392023579556 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom H14 Shell 34 S 2 bf 76 - 76 5.468700936075 -3.980670505633 1.582178761986 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H14 Shell 35 S 1 bf 77 - 77 5.468700936075 -3.980670505633 1.582178761986 0.1831915800D+00 0.1000000000D+01 Atom H15 Shell 36 S 2 bf 78 - 78 5.660271943538 -2.708314129761 -1.470800403900 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H15 Shell 37 S 1 bf 79 - 79 5.660271943538 -2.708314129761 -1.470800403900 0.1831915800D+00 0.1000000000D+01 Atom C16 Shell 38 S 3 bf 80 - 80 1.942770590111 -2.463052182164 0.191111677445 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C16 Shell 39 SP 2 bf 81 - 84 1.942770590111 -2.463052182164 0.191111677445 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C16 Shell 40 SP 1 bf 85 - 88 1.942770590111 -2.463052182164 0.191111677445 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom H17 Shell 41 S 2 bf 89 - 89 1.374233230257 -4.066091726178 -0.948251446209 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H17 Shell 42 S 1 bf 90 - 90 1.374233230257 -4.066091726178 -0.948251446209 0.1831915800D+00 0.1000000000D+01 Atom H18 Shell 43 S 2 bf 91 - 91 1.131263606153 -2.731848702081 2.058136522075 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H18 Shell 44 S 1 bf 92 - 92 1.131263606153 -2.731848702081 2.058136522075 0.1831915800D+00 0.1000000000D+01 Atom C19 Shell 45 S 3 bf 93 - 93 -3.455982302266 -2.244076296437 -1.834687956172 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C19 Shell 46 SP 2 bf 94 - 97 -3.455982302266 -2.244076296437 -1.834687956172 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C19 Shell 47 SP 1 bf 98 - 101 -3.455982302266 -2.244076296437 -1.834687956172 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom H20 Shell 48 S 2 bf 102 - 102 -4.781566596552 -2.209509403678 -3.393519256873 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H20 Shell 49 S 1 bf 103 - 103 -4.781566596552 -2.209509403678 -3.393519256873 0.1831915800D+00 0.1000000000D+01 Atom H21 Shell 50 S 2 bf 104 - 104 -2.476720585672 -4.032142731019 -1.857447817616 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H21 Shell 51 S 1 bf 105 - 105 -2.476720585672 -4.032142731019 -1.857447817616 0.1831915800D+00 0.1000000000D+01 Atom C22 Shell 52 S 3 bf 106 - 106 -5.039516096530 -1.870496312007 0.751687593940 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C22 Shell 53 SP 2 bf 107 - 110 -5.039516096530 -1.870496312007 0.751687593940 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C22 Shell 54 SP 1 bf 111 - 114 -5.039516096530 -1.870496312007 0.751687593940 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom H23 Shell 55 S 2 bf 115 - 115 -5.036063596558 -3.618642265652 1.821340610585 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H23 Shell 56 S 1 bf 116 - 116 -5.036063596558 -3.618642265652 1.821340610585 0.1831915800D+00 0.1000000000D+01 Atom H24 Shell 57 S 2 bf 117 - 117 -6.979556172442 -1.474430470373 0.228189993735 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H24 Shell 58 S 1 bf 118 - 118 -6.979556172442 -1.474430470373 0.228189993735 0.1831915800D+00 0.1000000000D+01 Atom C25 Shell 59 S 3 bf 119 - 119 -4.088339422413 0.301709836973 2.562651823360 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C25 Shell 60 SP 2 bf 120 - 123 -4.088339422413 0.301709836973 2.562651823360 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C25 Shell 61 SP 1 bf 124 - 127 -4.088339422413 0.301709836973 2.562651823360 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom H26 Shell 62 S 2 bf 128 - 128 -2.373819266407 -0.341970594389 3.474871756566 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H26 Shell 63 S 1 bf 129 - 129 -2.373819266407 -0.341970594389 3.474871756566 0.1831915800D+00 0.1000000000D+01 Atom H27 Shell 64 S 2 bf 130 - 130 -5.504103333036 0.575247717523 4.019424685252 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H27 Shell 65 S 1 bf 131 - 131 -5.504103333036 0.575247717523 4.019424685252 0.1831915800D+00 0.1000000000D+01 Atom C28 Shell 66 S 3 bf 132 - 132 -3.417210703043 2.962209882936 1.234988829750 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C28 Shell 67 SP 2 bf 133 - 136 -3.417210703043 2.962209882936 1.234988829750 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C28 Shell 68 SP 1 bf 137 - 140 -3.417210703043 2.962209882936 1.234988829750 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom H29 Shell 69 S 2 bf 141 - 141 -4.932321277270 4.309444795721 1.488930226369 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H29 Shell 70 S 1 bf 142 - 142 -4.932321277270 4.309444795721 1.488930226369 0.1831915800D+00 0.1000000000D+01 Atom H30 Shell 71 S 2 bf 143 - 143 -1.714656269434 3.699246506333 2.073940301655 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H30 Shell 72 S 1 bf 144 - 144 -1.714656269434 3.699246506333 2.073940301655 0.1831915800D+00 0.1000000000D+01 There are 144 symmetry adapted cartesian basis functions of A symmetry. There are 144 symmetry adapted basis functions of A symmetry. 144 basis functions, 234 primitive gaussians, 144 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 722.2471295762 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Fri Mar 23 10:06:46 2018, MaxMem= 31457280000 cpu: 1.3 elap: 0.1 (Enter /apps/gaussian/g16-a03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 5.36D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Leave Link 302 at Fri Mar 23 10:06:46 2018, MaxMem= 31457280000 cpu: 2.9 elap: 0.2 (Enter /apps/gaussian/g16-a03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 23 10:06:46 2018, MaxMem= 31457280000 cpu: 0.7 elap: 0.1 (Enter /apps/gaussian/g16-a03/l401.exe) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -463.186388148057 JPrj=0 DoOrth=F DoCkMO=F. Leave Link 401 at Fri Mar 23 10:06:46 2018, MaxMem= 31457280000 cpu: 11.0 elap: 0.5 (Enter /apps/gaussian/g16-a03/l405.exe) Truncation Level= 99999 a= 2 b= 0 c= 2 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 4 no. active ELECTRONS (N)= 4 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 BOTTOM WEIGHT= 6 TOP WEIGHT= 14 Configuration 1 Symmetry 1 1100 Configuration 2 Symmetry 1 1ab0 Configuration 3 Symmetry 1 1010 Configuration 4 Symmetry 1 a1b0 Configuration 5 Symmetry 1 1a0b Configuration 6 Symmetry 1 ab10 Configuration 7 Symmetry 1 10ab Configuration 8 Symmetry 1 a10b Configuration 9 Symmetry 1 0110 Configuration 10 Symmetry 1 abab Configuration 11 Symmetry 1 1001 Configuration 12 Symmetry 1 aabb Configuration 13 Symmetry 1 01ab Configuration 14 Symmetry 1 ab01 Configuration 15 Symmetry 1 a01b Configuration 16 Symmetry 1 0101 Configuration 17 Symmetry 1 0a1b Configuration 18 Symmetry 1 a0b1 Configuration 19 Symmetry 1 0ab1 Configuration 20 Symmetry 1 0011 NO OF BASIS FUNCTIONS = 20 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 20 TERTIARY SPACE = 20 NO. OF ORBITALS = 4 NO. OF ELECTRONS = 4 NO. OF WEIGHTS = 9 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 3693 LenMCI= 1527. Leave Link 405 at Fri Mar 23 10:07:03 2018, MaxMem= 31457280000 cpu: 387.7 elap: 16.2 (Enter /apps/gaussian/g16-a03/l510.exe) Enter MCSCF program. NBasis= 144 NCore= 43 NVal= 4 NVirt= 97 IFrame=0 Acc= 1.00D-08. Memory needed for Incore Integrals: 60912900 Integrals KEPT IN MEMORY IBUJAK length= 229680 Integral file not found: evaluate integrals FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Defining IBUGAM 2ND ORD PT ENERGY CV -0.029765 CU -0.558322 UV -0.041013 TOTAL -462.234675 WARNING! : large rotation I J = 46 44 Step scaled by 0.9728902203362499 ITN= 1 MaxIt= 64 E= -461.6055748232 DE=-4.62D+02 Acc= 1.00D-08 Lan= 0 WARNING! : large rotation I J = 46 45 Step scaled by 0.4696840872001026 ITN= 2 MaxIt= 64 E= -461.8396318236 DE=-2.34D-01 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -461.9505987772 DE=-1.11D-01 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -462.0111380353 DE=-6.05D-02 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -462.0435945480 DE=-3.25D-02 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -462.0608491324 DE=-1.73D-02 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -462.0711732173 DE=-1.03D-02 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -462.0751933715 DE=-4.02D-03 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -462.0808248153 DE=-5.63D-03 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -462.0828835272 DE=-2.06D-03 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -462.0836738113 DE=-7.90D-04 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -462.0838909708 DE=-2.17D-04 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -462.0840927071 DE=-2.02D-04 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -462.0841707729 DE=-7.81D-05 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -462.0841856985 DE=-1.49D-05 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -462.0841873827 DE=-1.68D-06 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -462.0841878948 DE=-5.12D-07 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -462.0841880873 DE=-1.92D-07 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -462.0841881755 DE=-8.82D-08 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -462.0841882209 DE=-4.54D-08 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt= 64 E= -462.0841882448 DE=-2.39D-08 Acc= 1.00D-08 Lan= 0 ITN= 22 MaxIt= 64 E= -462.0841882576 DE=-1.28D-08 Acc= 1.00D-08 Lan= 0 ITN= 23 MaxIt= 64 E= -462.0841882645 DE=-6.87D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -462.2564736 ( 4) 0.4856222 ( 2) 0.4854706 ( 1) 0.4603238 ( 10) 0.3561238 ( 12)-0.2363790 ( 5) 0.1600218 ( 6) 0.1577744 ( 7) 0.1400627 ( 17)-0.1222712 ( 9) 0.1130645 ( 19)-0.0962341 ( 3)-0.0934696 ( 13) 0.0875866 ( 16)-0.0764541 ( 20) 0.0462435 ( 15)-0.0335439 ( 18)-0.0267880 ( 8) 0.0159539 ( 14)-0.0126251 ( 11)-0.0114772 ( ( 2) EIGENVALUE -462.0841883 4.6881 eV ( 2) 0.5297615 ( 10)-0.4370676 ( 3)-0.3840217 ( 4)-0.3113624 ( 1) 0.2888680 ( 12) 0.2636299 ( 5)-0.2260693 ( 19)-0.1507717 ( 6)-0.1288826 ( 7)-0.1218118 ( 16)-0.1042247 ( 20) 0.0790190 ( 9)-0.0610174 ( 18)-0.0532617 ( 14) 0.0334910 ( 17) 0.0191647 ( 11) 0.0186588 ( 15) 0.0103642 ( 13)-0.0076012 ( 8) 0.0016309 ( Final one electron symbolic density matrix: 1 2 3 4 1 0.153387D+01 2 -0.658960D-04 0.102319D+01 3 -0.425331D-04 -0.216732D-04 0.102764D+01 4 -0.171970D-04 0.160941D-04 -0.665147D-04 0.415300D+00 MCSCF converged. Leave Link 510 at Fri Mar 23 10:08:37 2018, MaxMem= 31457280000 cpu: 2183.2 elap: 91.0 (Enter /apps/gaussian/g16-a03/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=3. ********************************************************************** 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 1 1 C 1S -0.00515 -0.00213 -0.00174 0.00283 0.98733 2 2S -0.00222 -0.00048 -0.00029 0.00023 0.10372 3 2PX -0.00003 -0.00029 -0.00013 -0.00028 -0.00092 4 2PY -0.00004 -0.00008 0.00008 0.00007 -0.00286 5 2PZ 0.00038 -0.00001 -0.00001 -0.00010 0.00180 6 3S 0.01778 0.00007 -0.00006 0.00084 -0.09403 7 3PX -0.00241 -0.00008 -0.00075 0.00036 0.00002 8 3PY 0.00573 0.00058 -0.00042 -0.00178 0.01724 9 3PZ 0.01465 0.00124 -0.00073 -0.00115 -0.01086 10 2 C 1S 0.00403 -0.00573 -0.00456 0.98701 -0.00286 11 2S 0.00201 -0.00272 -0.00157 0.09962 -0.00027 12 2PX -0.00054 -0.00031 -0.00030 0.00015 0.00060 13 2PY -0.00043 -0.00008 0.00065 -0.00107 0.00022 14 2PZ 0.00014 -0.00019 -0.00004 0.00065 -0.00024 15 3S -0.00996 0.02516 0.00855 -0.08523 -0.00149 16 3PX 0.00456 0.01721 0.00022 -0.00212 -0.00061 17 3PY 0.00378 -0.00174 -0.00327 0.01574 -0.00257 18 3PZ -0.00093 0.00759 0.00145 -0.00811 0.00255 19 3 C 1S -0.25296 -0.05092 0.10241 0.00653 0.01059 20 2S -0.02644 -0.00525 0.01047 -0.00350 0.00004 21 2PX 0.00046 -0.00027 -0.00077 -0.00213 0.00087 22 2PY -0.00045 -0.00055 0.00062 -0.00181 -0.00067 23 2PZ -0.00023 0.00010 -0.00013 0.00010 0.00048 24 3S 0.02573 0.00184 -0.01547 0.02918 0.00057 25 3PX -0.00087 -0.00335 0.00182 0.02203 -0.00535 26 3PY 0.00261 0.00010 -0.00293 0.01333 0.00156 27 3PZ -0.00026 -0.00148 0.00099 0.00206 -0.00454 28 4 C 1S -0.03166 -0.00449 -0.01687 0.00838 -0.00735 29 2S -0.00481 -0.00067 -0.00276 -0.00017 -0.00290 30 2PX 0.00042 -0.00038 -0.00021 -0.00052 0.00089 31 2PY -0.00105 -0.00059 0.00008 -0.00015 -0.00104 32 2PZ -0.00054 0.00003 -0.00034 -0.00007 0.00008 33 3S 0.00130 -0.00187 0.00653 0.00521 0.02632 34 3PX -0.00602 0.00098 0.00485 0.00691 -0.01435 35 3PY 0.00400 0.00396 0.00056 -0.00154 0.01372 36 3PZ -0.00126 -0.00059 0.00232 0.00235 0.00382 37 5 H 1S -0.00128 0.00002 -0.00014 -0.00012 0.00122 38 2S 0.00157 0.00026 -0.00014 0.00026 0.01386 39 6 H 1S 0.00061 -0.00026 -0.00020 -0.00191 -0.00041 40 2S -0.00010 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0.00193 136 2PZ 0.00025 0.00530 0.00039 0.00651 0.00046 137 3S 0.00097 0.02100 0.00625 -0.06112 0.00110 138 3PX -0.00342 0.00238 0.00077 0.00245 -0.01909 139 3PY 0.00198 0.02338 0.00984 0.03005 0.00347 140 3PZ 0.00015 0.00906 -0.00284 0.00913 0.00004 141 29 H 1S -0.00000 -0.00005 -0.00000 -0.00187 -0.00043 142 2S -0.00019 -0.00275 -0.00027 -0.00684 -0.00173 143 30 H 1S -0.00003 -0.00004 -0.00000 -0.00238 -0.00242 144 2S -0.00093 -0.00226 -0.00008 -0.00967 -0.00735 126 127 128 129 130 126 3PY 0.18819 127 3PZ 0.00000 0.22101 128 26 H 1S 0.01000 0.01579 0.18384 129 2S 0.01113 0.02047 0.09449 0.14144 130 27 H 1S 0.00156 0.04295 -0.00021 -0.00538 0.18263 131 2S 0.00168 0.04830 -0.00527 -0.01438 0.09338 132 28 C 1S 0.00084 0.00013 0.00000 0.00012 0.00000 133 2S 0.00208 0.00117 -0.00001 -0.00062 -0.00000 134 2PX 0.00235 0.00098 -0.00001 -0.00018 -0.00002 135 2PY 0.02123 0.01153 -0.00005 -0.00279 -0.00002 136 2PZ 0.01264 -0.00396 -0.00003 -0.00115 -0.00003 137 3S 0.01880 0.00883 -0.00211 -0.00949 -0.00181 138 3PX 0.00365 0.00168 -0.00058 -0.00203 -0.00173 139 3PY 0.02121 0.01945 -0.00353 -0.01354 -0.00142 140 3PZ 0.02003 -0.01791 -0.00208 -0.00631 -0.00173 141 29 H 1S -0.00443 -0.00033 0.00000 0.00013 -0.00000 142 2S -0.01421 -0.00113 0.00013 0.00197 -0.00046 143 30 H 1S -0.00296 -0.00015 -0.00001 -0.00062 0.00000 144 2S -0.01041 -0.00054 -0.00058 -0.00200 0.00008 131 132 133 134 135 131 2S 0.13153 132 28 C 1S 0.00006 2.04253 133 2S -0.00039 0.02417 0.09531 134 2PX -0.00072 0.00000 0.00000 0.28451 135 2PY -0.00092 0.00000 0.00000 0.00000 0.26167 136 2PZ -0.00149 0.00000 0.00000 0.00000 0.00000 137 3S -0.00682 -0.08467 0.17699 0.00000 0.00000 138 3PX -0.00545 0.00000 0.00000 0.13647 0.00000 139 3PY -0.00404 0.00000 0.00000 0.00000 0.11394 140 3PZ -0.00687 0.00000 0.00000 0.00000 0.00000 141 29 H 1S -0.00045 -0.00103 0.00985 0.03488 0.02625 142 2S -0.00225 0.00159 0.00497 0.02396 0.01897 143 30 H 1S 0.00007 -0.00111 0.01028 0.04454 0.00753 144 2S 0.00083 0.00147 0.00556 0.02967 0.00544 136 137 138 139 140 136 2PZ 0.27444 137 3S 0.00000 0.96034 138 3PX 0.00000 0.00000 0.23914 139 3PY 0.00000 0.00000 0.00000 0.19195 140 3PZ 0.11153 0.00000 0.00000 0.00000 0.17567 141 29 H 1S 0.00092 0.05945 0.05492 0.03431 0.00084 142 2S 0.00077 0.01810 0.05553 0.04004 0.00137 143 30 H 1S 0.01006 0.06289 0.06792 0.00810 0.01331 144 2S 0.00656 0.02575 0.06846 0.01061 0.01304 141 142 143 144 141 29 H 1S 0.18389 142 2S 0.09279 0.12990 143 30 H 1S -0.00021 -0.00518 0.18351 144 2S -0.00501 -0.01453 0.08957 0.12376 Gross orbital populations: 1 1 1 C 1S 1.98961 2 2S 0.37134 3 2PX 0.55423 4 2PY 0.53041 5 2PZ 0.52242 6 3S 1.03822 7 3PX 0.43190 8 3PY 0.36481 9 3PZ 0.38002 10 2 C 1S 1.98808 11 2S 0.39181 12 2PX 0.56560 13 2PY 0.58650 14 2PZ 0.48639 15 3S 0.91325 16 3PX 0.33133 17 3PY 0.39368 18 3PZ 0.52678 19 3 C 1S 1.98858 20 2S 0.39064 21 2PX 0.58032 22 2PY 0.58678 23 2PZ 0.45644 24 3S 0.87232 25 3PX 0.31343 26 3PY 0.33352 27 3PZ 0.50889 28 4 C 1S 1.98979 29 2S 0.37565 30 2PX 0.57496 31 2PY 0.58533 32 2PZ 0.45333 33 3S 0.92859 34 3PX 0.29406 35 3PY 0.29292 36 3PZ 0.54557 37 5 H 1S 0.47441 38 2S 0.31891 39 6 H 1S 0.47380 40 2S 0.29286 41 7 C 1S 1.98949 42 2S 0.34491 43 2PX 0.53631 44 2PY 0.54333 45 2PZ 0.53652 46 3S 1.12341 47 3PX 0.39794 48 3PY 0.47820 49 3PZ 0.49136 50 8 H 1S 0.46941 51 2S 0.31490 52 9 H 1S 0.47209 53 2S 0.31233 54 10 C 1S 1.98938 55 2S 0.34315 56 2PX 0.54765 57 2PY 0.52599 58 2PZ 0.53711 59 3S 1.11266 60 3PX 0.54749 61 3PY 0.34639 62 3PZ 0.46782 63 11 H 1S 0.47434 64 2S 0.31406 65 12 H 1S 0.47304 66 2S 0.32095 67 13 C 1S 1.98942 68 2S 0.34316 69 2PX 0.52620 70 2PY 0.53700 71 2PZ 0.54652 72 3S 1.11054 73 3PX 0.37502 74 3PY 0.43861 75 3PZ 0.54830 76 14 H 1S 0.47453 77 2S 0.31530 78 15 H 1S 0.47273 79 2S 0.31643 80 16 C 1S 1.98979 81 2S 0.34377 82 2PX 0.53172 83 2PY 0.53703 84 2PZ 0.54360 85 3S 1.13828 86 3PX 0.38248 87 3PY 0.42903 88 3PZ 0.54393 89 17 H 1S 0.47334 90 2S 0.30103 91 18 H 1S 0.47057 92 2S 0.30830 93 19 C 1S 1.98965 94 2S 0.34307 95 2PX 0.53308 96 2PY 0.54817 97 2PZ 0.50695 98 3S 1.12929 99 3PX 0.47152 100 3PY 0.45214 101 3PZ 0.46271 102 20 H 1S 0.47292 103 2S 0.30548 104 21 H 1S 0.47741 105 2S 0.30665 106 22 C 1S 1.98927 107 2S 0.34110 108 2PX 0.53134 109 2PY 0.52867 110 2PZ 0.50590 111 3S 1.10717 112 3PX 0.50149 113 3PY 0.48806 114 3PZ 0.42894 115 23 H 1S 0.47339 116 2S 0.31242 117 24 H 1S 0.47550 118 2S 0.31591 119 25 C 1S 1.98938 120 2S 0.34078 121 2PX 0.54971 122 2PY 0.49564 123 2PZ 0.52165 124 3S 1.11199 125 3PX 0.54205 126 3PY 0.39633 127 3PZ 0.47736 128 26 H 1S 0.47584 129 2S 0.30370 130 27 H 1S 0.47341 131 2S 0.31472 132 28 C 1S 1.98945 133 2S 0.34461 134 2PX 0.55252 135 2PY 0.51188 136 2PZ 0.52793 137 3S 1.12351 138 3PX 0.57149 139 3PY 0.44074 140 3PZ 0.38734 141 29 H 1S 0.47594 142 2S 0.31374 143 30 H 1S 0.47500 144 2S 0.30071 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.767412 0.003785 -0.118419 0.199331 0.410491 0.003093 2 C 0.003785 5.771679 0.071290 -0.111994 -0.000129 0.417538 3 C -0.118419 0.071290 5.728360 0.453757 0.005191 -0.055134 4 C 0.199331 -0.111994 0.453757 5.655077 -0.069129 -0.003548 5 H 0.410491 -0.000129 0.005191 -0.069129 0.507649 0.000036 6 H 0.003093 0.417538 -0.055134 -0.003548 0.000036 0.431884 7 C 0.000021 0.274495 -0.073618 0.002837 0.000001 -0.028889 8 H 0.000002 -0.061809 0.004021 -0.000070 -0.000000 -0.000598 9 H 0.000003 -0.052127 0.003861 -0.000059 -0.000000 -0.001371 10 C -0.000006 -0.087977 0.004129 0.000065 0.000000 0.001961 11 H -0.000000 0.004062 -0.000432 0.000001 0.000000 -0.000019 12 H 0.000003 0.002130 -0.000966 -0.000081 -0.000000 -0.000059 13 C -0.000064 0.002449 -0.080244 0.001770 0.000001 0.000044 14 H 0.000000 -0.000423 0.004240 -0.000016 -0.000000 0.000002 15 H 0.000001 -0.000698 0.001396 -0.000094 -0.000000 -0.000046 16 C 0.002775 -0.061269 0.257771 -0.039938 -0.000074 0.002144 17 H -0.000028 0.003674 -0.053528 -0.001119 0.000002 -0.000048 18 H 0.000237 0.003262 -0.061892 -0.003296 -0.000003 -0.000068 19 C -0.147016 0.002709 -0.054164 0.289064 -0.005108 0.000205 20 H -0.003269 -0.000034 0.002177 -0.048266 0.002957 -0.000001 21 H 0.005583 0.000036 -0.000695 -0.039104 0.000256 -0.000002 22 C -0.025831 -0.000058 0.002858 -0.102472 -0.002901 -0.000006 23 H 0.000235 0.000002 -0.000054 0.003536 0.000035 0.000000 24 H -0.000465 -0.000000 -0.000019 0.004219 0.000459 0.000000 25 C -0.107585 0.000068 0.001051 -0.026409 0.002976 0.000053 26 H 0.003241 -0.000020 -0.000841 0.000166 -0.000029 -0.000001 27 H 0.003668 -0.000005 0.000063 0.000188 -0.000120 -0.000000 28 C 0.263444 -0.000603 -0.007869 -0.127258 -0.059319 -0.000407 29 H -0.040036 -0.000084 0.000221 0.005572 -0.002206 0.000011 30 H -0.037647 0.003481 -0.001566 -0.002531 0.002276 -0.000109 7 8 9 10 11 12 1 C 0.000021 0.000002 0.000003 -0.000006 -0.000000 0.000003 2 C 0.274495 -0.061809 -0.052127 -0.087977 0.004062 0.002130 3 C -0.073618 0.004021 0.003861 0.004129 -0.000432 -0.000966 4 C 0.002837 -0.000070 -0.000059 0.000065 0.000001 -0.000081 5 H 0.000001 -0.000000 -0.000000 0.000000 0.000000 -0.000000 6 H -0.028889 -0.000598 -0.001371 0.001961 -0.000019 -0.000059 7 C 5.416907 0.384847 0.391639 0.255760 -0.040787 -0.046594 8 H 0.384847 0.531963 -0.030651 -0.046292 -0.002619 0.003409 9 H 0.391639 -0.030651 0.510032 -0.036412 -0.000851 -0.003075 10 C 0.255760 -0.046292 -0.036412 5.471415 0.395856 0.384311 11 H -0.040787 -0.002619 -0.000851 0.395856 0.496637 -0.024518 12 H -0.046594 0.003409 -0.003075 0.384311 -0.024518 0.524243 13 C -0.097862 -0.001239 0.003874 0.251055 -0.039476 -0.048790 14 H 0.003727 -0.000055 -0.000047 -0.039483 -0.001782 -0.001203 15 H -0.001614 0.002801 -0.000033 -0.048563 -0.001230 0.003546 16 C 0.000484 0.000585 -0.000322 -0.091090 0.003642 -0.000885 17 H -0.000268 -0.000023 0.000005 0.003645 -0.000046 -0.000025 18 H 0.000383 0.000027 -0.000022 -0.000735 -0.000045 0.002487 19 C -0.000043 0.000000 0.000000 -0.000004 0.000000 0.000000 20 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 21 H -0.000002 0.000000 -0.000000 0.000001 -0.000000 -0.000000 22 C 0.000002 0.000000 -0.000000 0.000000 -0.000000 -0.000000 23 H -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 24 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 25 C -0.000004 -0.000000 0.000000 -0.000001 0.000000 -0.000002 26 H -0.000007 0.000000 -0.000000 0.000003 -0.000000 0.000030 27 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.000016 -0.000000 0.000011 -0.000002 -0.000000 -0.000001 29 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 30 H 0.000048 0.000003 -0.000028 -0.000001 0.000000 0.000030 13 14 15 16 17 18 1 C -0.000064 0.000000 0.000001 0.002775 -0.000028 0.000237 2 C 0.002449 -0.000423 -0.000698 -0.061269 0.003674 0.003262 3 C -0.080244 0.004240 0.001396 0.257771 -0.053528 -0.061892 4 C 0.001770 -0.000016 -0.000094 -0.039938 -0.001119 -0.003296 5 H 0.000001 -0.000000 -0.000000 -0.000074 0.000002 -0.000003 6 H 0.000044 0.000002 -0.000046 0.002144 -0.000048 -0.000068 7 C -0.097862 0.003727 -0.001614 0.000484 -0.000268 0.000383 8 H -0.001239 -0.000055 0.002801 0.000585 -0.000023 0.000027 9 H 0.003874 -0.000047 -0.000033 -0.000322 0.000005 -0.000022 10 C 0.251055 -0.039483 -0.048563 -0.091090 0.003645 -0.000735 11 H -0.039476 -0.001782 -0.001230 0.003642 -0.000046 -0.000045 12 H -0.048790 -0.001203 0.003546 -0.000885 -0.000025 0.002487 13 C 5.475952 0.396136 0.384520 0.251105 -0.036956 -0.047618 14 H 0.396136 0.498792 -0.024421 -0.042143 -0.000891 -0.002597 15 H 0.384520 -0.024421 0.519421 -0.046263 -0.002862 0.003312 16 C 0.251105 -0.042143 -0.046263 5.434336 0.390962 0.388467 17 H -0.036956 -0.000891 -0.002862 0.390962 0.498023 -0.028326 18 H -0.047618 -0.002597 0.003312 0.388467 -0.028326 0.522317 19 C 0.000151 -0.000001 -0.000000 -0.010300 -0.000223 -0.000045 20 H 0.000000 -0.000000 -0.000000 0.000061 0.000056 -0.000017 21 H -0.000041 0.000002 -0.000005 -0.000408 0.002603 -0.000094 22 C -0.000009 0.000000 0.000000 0.000767 -0.000311 0.000286 23 H -0.000000 -0.000000 0.000000 0.000080 0.000004 0.000014 24 H 0.000000 -0.000000 0.000000 -0.000003 0.000004 -0.000000 25 C 0.000018 0.000000 -0.000000 -0.001274 0.000063 0.000262 26 H -0.000011 -0.000001 0.000000 0.000349 0.000002 0.002506 27 H -0.000000 -0.000000 0.000000 0.000005 -0.000000 -0.000012 28 C -0.000003 0.000000 0.000000 0.000022 -0.000011 0.000034 29 H 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000003 30 H -0.000002 -0.000000 0.000000 0.000051 -0.000003 0.000047 19 20 21 22 23 24 1 C -0.147016 -0.003269 0.005583 -0.025831 0.000235 -0.000465 2 C 0.002709 -0.000034 0.000036 -0.000058 0.000002 -0.000000 3 C -0.054164 0.002177 -0.000695 0.002858 -0.000054 -0.000019 4 C 0.289064 -0.048266 -0.039104 -0.102472 0.003536 0.004219 5 H -0.005108 0.002957 0.000256 -0.002901 0.000035 0.000459 6 H 0.000205 -0.000001 -0.000002 -0.000006 0.000000 0.000000 7 C -0.000043 0.000000 -0.000002 0.000002 -0.000000 -0.000000 8 H 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 9 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 10 C -0.000004 0.000000 0.000001 0.000000 0.000000 0.000000 11 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 12 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 13 C 0.000151 0.000000 -0.000041 -0.000009 -0.000000 0.000000 14 H -0.000001 -0.000000 0.000002 0.000000 -0.000000 -0.000000 15 H -0.000000 -0.000000 -0.000005 0.000000 0.000000 0.000000 16 C -0.010300 0.000061 -0.000408 0.000767 0.000080 -0.000003 17 H -0.000223 0.000056 0.002603 -0.000311 0.000004 0.000004 18 H -0.000045 -0.000017 -0.000094 0.000286 0.000014 -0.000000 19 C 5.450441 0.394520 0.388526 0.241178 -0.034085 -0.043728 20 H 0.394520 0.499325 -0.024402 -0.045001 0.001581 -0.003481 21 H 0.388526 -0.024402 0.482679 -0.030829 -0.003270 0.001891 22 C 0.241178 -0.045001 -0.030829 5.483434 0.387476 0.381084 23 H -0.034085 0.001581 -0.003270 0.387476 0.497791 -0.025563 24 H -0.043728 -0.003481 0.001891 0.381084 -0.025563 0.524028 25 C -0.044352 0.002343 0.001496 0.263576 -0.041370 -0.048315 26 H 0.000187 -0.000048 0.000135 -0.048633 -0.002764 0.003173 27 H 0.002340 -0.000041 -0.000031 -0.041311 -0.000075 -0.002450 28 C 0.006626 -0.000062 -0.000272 -0.045060 0.002311 0.000304 29 H -0.000224 0.000008 0.000002 0.001553 -0.000035 0.000314 30 H -0.000069 -0.000005 0.000007 0.002154 -0.000037 -0.000036 25 26 27 28 29 30 1 C -0.107585 0.003241 0.003668 0.263444 -0.040036 -0.037647 2 C 0.000068 -0.000020 -0.000005 -0.000603 -0.000084 0.003481 3 C 0.001051 -0.000841 0.000063 -0.007869 0.000221 -0.001566 4 C -0.026409 0.000166 0.000188 -0.127258 0.005572 -0.002531 5 H 0.002976 -0.000029 -0.000120 -0.059319 -0.002206 0.002276 6 H 0.000053 -0.000001 -0.000000 -0.000407 0.000011 -0.000109 7 C -0.000004 -0.000007 -0.000000 0.000016 -0.000000 0.000048 8 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000003 9 H 0.000000 -0.000000 0.000000 0.000011 0.000000 -0.000028 10 C -0.000001 0.000003 0.000000 -0.000002 0.000000 -0.000001 11 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 12 H -0.000002 0.000030 -0.000000 -0.000001 -0.000000 0.000030 13 C 0.000018 -0.000011 -0.000000 -0.000003 0.000000 -0.000002 14 H 0.000000 -0.000001 -0.000000 0.000000 0.000000 -0.000000 15 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 16 C -0.001274 0.000349 0.000005 0.000022 0.000000 0.000051 17 H 0.000063 0.000002 -0.000000 -0.000011 0.000000 -0.000003 18 H 0.000262 0.002506 -0.000012 0.000034 -0.000003 0.000047 19 C -0.044352 0.000187 0.002340 0.006626 -0.000224 -0.000069 20 H 0.002343 -0.000048 -0.000041 -0.000062 0.000008 -0.000005 21 H 0.001496 0.000135 -0.000031 -0.000272 0.000002 0.000007 22 C 0.263576 -0.048633 -0.041311 -0.045060 0.001553 0.002154 23 H -0.041370 -0.002764 -0.000075 0.002311 -0.000035 -0.000037 24 H -0.048315 0.003173 -0.002450 0.000304 0.000314 -0.000036 25 C 5.495209 0.378424 0.385812 0.237166 -0.034604 -0.039697 26 H 0.378424 0.514271 -0.025242 -0.044383 0.002236 -0.003204 27 H 0.385812 -0.025242 0.500904 -0.033383 -0.003153 0.000976 28 C 0.237166 -0.044383 -0.033383 5.482410 0.385664 0.390099 29 H -0.034604 0.002236 -0.003153 0.385664 0.499376 -0.024935 30 H -0.039697 -0.003204 0.000976 0.390099 -0.024935 0.486408 Mulliken charges: 1 1 C -0.182957 2 C -0.183427 3 C -0.030944 4 C -0.040197 5 H 0.206688 6 H 0.233339 7 C -0.441478 8 H 0.215699 9 H 0.215574 10 C -0.417632 11 H 0.211606 12 H 0.206010 13 C -0.414758 14 H 0.210166 15 H 0.210832 16 C -0.439635 17 H 0.225628 18 H 0.221134 19 C -0.436583 20 H 0.221599 21 H 0.215938 22 C -0.421943 23 H 0.214190 24 H 0.208583 25 C -0.424904 26 H 0.220460 27 H 0.211869 28 C -0.449472 29 H 0.210321 30 H 0.224293 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023732 2 C 0.049912 3 C -0.030944 4 C -0.040197 7 C -0.010205 10 C -0.000016 13 C 0.006240 16 C 0.007126 19 C 0.000955 22 C 0.000830 25 C 0.007425 28 C -0.014858 Electronic spatial extent (au): = 2247.8242 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0246 Y= -0.6683 Z= 0.8491 Tot= 1.0809 Quadrupole moment (field-independent basis, Debye-Ang): XX= -73.6102 YY= -76.4910 ZZ= -78.6637 XY= 0.4033 XZ= 0.2352 YZ= 0.8333 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6448 YY= -0.2361 ZZ= -2.4087 XY= 0.4033 XZ= 0.2352 YZ= 0.8333 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.7557 YYY= -5.0730 ZZZ= 6.1777 XYY= 2.2759 XXY= 1.0563 XXZ= -1.2548 XZZ= -0.1795 YZZ= -2.0673 YYZ= 2.4762 XYZ= -2.4022 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2064.3156 YYYY= -642.6726 ZZZZ= -406.6796 XXXY= -8.0477 XXXZ= 6.3363 YYYX= 5.3327 YYYZ= 4.5754 ZZZX= -1.0035 ZZZY= 2.6851 XXYY= -460.1947 XXZZ= -411.7354 YYZZ= -173.6639 XXYZ= 4.0981 YYXZ= -2.9603 ZZXY= 2.0815 N-N= 7.222471295762D+02 E-N=-2.519567641373D+03 KE= 4.621544425929D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O 0.000000 15.880659 2 O 0.000000 15.881382 3 O 0.000000 15.881989 4 O 0.000000 15.870345 5 O 0.000000 15.876949 6 O 0.000000 15.882407 7 O 0.000000 15.878567 8 O 0.000000 15.878413 9 O 0.000000 15.882130 10 O 0.000000 15.883606 11 O 0.000000 15.875127 12 O 0.000000 15.882914 13 O 0.000000 1.359269 14 O 0.000000 1.326744 15 O 0.000000 1.455088 16 O 0.000000 1.383230 17 O 0.000000 1.385662 18 O 0.000000 1.506559 19 O 0.000000 1.381556 20 O 0.000000 1.346715 21 O 0.000000 1.414337 22 O 0.000000 1.340621 23 O 0.000000 1.273647 24 O 0.000000 1.024825 25 O 0.000000 0.950146 26 O 0.000000 0.968752 27 O 0.000000 1.001083 28 O 0.000000 1.111982 29 O 0.000000 1.042406 30 O 0.000000 1.048156 31 O 0.000000 1.094271 32 O 0.000000 1.203196 33 O 0.000000 1.163437 34 O 0.000000 1.072736 35 O 0.000000 1.127138 36 O 0.000000 1.224451 37 O 0.000000 1.196692 38 O 0.000000 1.112799 39 O 0.000000 1.264412 40 O 0.000000 1.360458 41 O 0.000000 1.215116 42 O 0.000000 1.357258 43 O 0.000000 1.247793 44 O 0.000000 1.170959 45 O 0.000000 1.241176 46 V 0.000000 1.346418 47 V 0.000000 1.624622 48 V 0.000000 0.895729 49 V 0.000000 1.289160 50 V 0.000000 0.888285 51 V 0.000000 0.887891 52 V 0.000000 0.912885 53 V 0.000000 0.963714 54 V 0.000000 1.167257 55 V 0.000000 1.255189 56 V 0.000000 0.974633 57 V 0.000000 1.050644 58 V 0.000000 1.151134 59 V 0.000000 1.123179 60 V 0.000000 1.145719 61 V 0.000000 1.030490 62 V 0.000000 1.095518 63 V 0.000000 1.408891 64 V 0.000000 1.261167 65 V 0.000000 1.188475 66 V 0.000000 1.294216 67 V 0.000000 1.430236 68 V 0.000000 1.511126 69 V 0.000000 1.376345 70 V 0.000000 1.750671 71 V 0.000000 1.411904 72 V 0.000000 1.397705 73 V 0.000000 1.323267 74 V 0.000000 1.914587 75 V 0.000000 1.989356 76 V 0.000000 1.705091 77 V 0.000000 1.773645 78 V 0.000000 1.745224 79 V 0.000000 2.060612 80 V 0.000000 2.105216 81 V 0.000000 2.016408 82 V 0.000000 2.325976 83 V 0.000000 2.376285 84 V 0.000000 2.743652 85 V 0.000000 2.241368 86 V 0.000000 2.637363 87 V 0.000000 2.478910 88 V 0.000000 2.786614 89 V 0.000000 2.707377 90 V 0.000000 2.840969 91 V 0.000000 2.779778 92 V 0.000000 2.530580 93 V 0.000000 2.896526 94 V 0.000000 2.814559 95 V 0.000000 2.784281 96 V 0.000000 2.723324 97 V 0.000000 2.601868 98 V 0.000000 2.921578 99 V 0.000000 2.821853 100 V 0.000000 2.654757 101 V 0.000000 2.938570 102 V 0.000000 2.722118 103 V 0.000000 2.837404 104 V 0.000000 2.693410 105 V 0.000000 2.993466 106 V 0.000000 3.044538 107 V 0.000000 2.845128 108 V 0.000000 2.908705 109 V 0.000000 3.068898 110 V 0.000000 3.060860 111 V 0.000000 3.107272 112 V 0.000000 2.968048 113 V 0.000000 3.098401 114 V 0.000000 3.160915 115 V 0.000000 2.959060 116 V 0.000000 3.016922 117 V 0.000000 2.963264 118 V 0.000000 3.067272 119 V 0.000000 3.061127 120 V 0.000000 3.087691 121 V 0.000000 2.966310 122 V 0.000000 3.008487 123 V 0.000000 2.971840 124 V 0.000000 3.164193 125 V 0.000000 3.112751 126 V 0.000000 3.028017 127 V 0.000000 2.688290 128 V 0.000000 2.698520 129 V 0.000000 2.991016 130 V 0.000000 2.778263 131 V 0.000000 3.183068 132 V 0.000000 3.131768 133 V 0.000000 3.123556 134 V 0.000000 3.265883 135 V 0.000000 3.356163 136 V 0.000000 3.422815 137 V 0.000000 3.357954 138 V 0.000000 3.595518 139 V 0.000000 3.507181 140 V 0.000000 3.637643 141 V 0.000000 3.690640 142 V 0.000000 3.562992 143 V 0.000000 3.629370 144 V 0.000000 3.807992 Total kinetic energy from orbitals= 4.618543139816D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Mar 23 10:08:42 2018, MaxMem= 31457280000 cpu: 4.2 elap: 0.2 (Enter /apps/gaussian/g16-a03/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. Leave Link 701 at Fri Mar 23 10:08:42 2018, MaxMem= 31457280000 cpu: 2.7 elap: 0.1 (Enter /apps/gaussian/g16-a03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 23 10:08:42 2018, MaxMem= 31457280000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-a03/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 300000000 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 300000000 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Mar 23 10:08:42 2018, MaxMem= 31457280000 cpu: 15.6 elap: 0.7 (Enter /apps/gaussian/g16-a03/l716.exe) Dipole = 9.68044785D-03-2.62930762D-01 3.34071620D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.070383445 0.126349363 0.006313737 2 6 0.105168434 0.152874376 -0.017918244 3 6 -0.137430883 -0.149593252 0.002949125 4 6 0.105310540 -0.116946410 -0.010409830 5 1 0.004539772 0.012268901 -0.008854823 6 1 0.003692012 0.000079787 -0.001741854 7 6 -0.004891404 0.003934293 0.001349879 8 1 0.001956957 -0.001791135 -0.000213802 9 1 0.002270405 0.000562225 -0.000223470 10 6 0.000616990 -0.000986313 0.000478715 11 1 -0.000173822 0.000189954 0.000188942 12 1 0.000055369 -0.000341333 0.000546773 13 6 0.001455456 -0.000494561 0.000596831 14 1 0.000072210 -0.000072806 -0.000238194 15 1 0.000682395 -0.000044887 -0.000070268 16 6 0.000040657 -0.000165769 -0.012126306 17 1 -0.000275867 -0.001917728 0.001858150 18 1 0.000626230 0.001521771 0.001555415 19 6 0.000334102 0.004090181 0.036661761 20 1 0.003251532 0.002980002 -0.002019241 21 1 0.000335318 0.000717121 0.001388682 22 6 -0.005070562 -0.000952761 -0.006043711 23 1 -0.000624882 0.000930797 -0.000238575 24 1 -0.000773833 -0.000595252 0.002192316 25 6 0.006329066 0.002832247 0.005080827 26 1 -0.001858951 -0.001479582 0.001191705 27 1 0.001004917 -0.000520731 -0.000180134 28 6 -0.020269177 -0.033806036 0.002679854 29 1 -0.000408039 -0.000304993 -0.000347563 30 1 0.004418504 0.000682533 -0.004406700 ------------------------------------------------------------------- Cartesian Forces: Max 0.152874376 RMS 0.037339894 Leave Link 716 at Fri Mar 23 10:08:42 2018, MaxMem= 31457280000 cpu: 0.6 elap: 0.0 (Enter /apps/gaussian/g16-a03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.178775211 RMS 0.017593233 Search for a local minimum. Step number 1 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .17593D-01 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00337 0.00403 0.00415 0.00561 0.01152 Eigenvalues --- 0.01157 0.01186 0.01642 0.01670 0.01883 Eigenvalues --- 0.02581 0.02977 0.02994 0.03090 0.03746 Eigenvalues --- 0.04122 0.04303 0.04763 0.04912 0.04980 Eigenvalues --- 0.05111 0.05255 0.05431 0.05719 0.06032 Eigenvalues --- 0.06174 0.06781 0.07060 0.07195 0.07197 Eigenvalues --- 0.07660 0.07707 0.07798 0.07853 0.08772 Eigenvalues --- 0.08802 0.09236 0.09286 0.09326 0.10570 Eigenvalues --- 0.11708 0.12030 0.12358 0.12642 0.15999 Eigenvalues --- 0.16264 0.18586 0.19113 0.19288 0.21613 Eigenvalues --- 0.22142 0.22308 0.22730 0.23207 0.24809 Eigenvalues --- 0.24969 0.27642 0.27667 0.28039 0.29500 Eigenvalues --- 0.29586 0.30102 0.30771 0.35016 0.35205 Eigenvalues --- 0.35230 0.35336 0.35339 0.35436 0.35454 Eigenvalues --- 0.35457 0.35489 0.35539 0.35593 0.35636 Eigenvalues --- 0.35643 0.35672 0.35768 0.35841 0.36130 Eigenvalues --- 0.36302 0.36779 0.51029 0.56858 RFO step: Lambda=-9.82664189D-02 EMin= 3.36648913D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.768 Iteration 1 RMS(Cart)= 0.05180992 RMS(Int)= 0.00088959 Iteration 2 RMS(Cart)= 0.00142543 RMS(Int)= 0.00027084 Iteration 3 RMS(Cart)= 0.00000141 RMS(Int)= 0.00027084 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027084 ITry= 1 IFail=0 DXMaxC= 2.02D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54681 0.12496 0.00000 0.15883 0.15943 2.70624 R2 2.04446 -0.00105 0.00000 -0.00178 -0.00178 2.04268 R3 2.86385 -0.00275 0.00000 0.00311 0.00377 2.86762 R4 2.51544 0.17878 0.00000 0.20627 0.20629 2.72173 R5 2.02881 -0.00047 0.00000 -0.00077 -0.00077 2.02804 R6 2.85470 -0.00563 0.00000 -0.00324 -0.00324 2.85146 R7 2.77944 -0.03219 0.00000 -0.05437 -0.05437 2.72506 R8 2.88328 -0.00700 0.00000 -0.00708 -0.00707 2.87621 R9 2.87084 0.00023 0.00000 0.00540 0.00547 2.87631 R10 2.05648 0.00143 0.00000 0.00244 0.00244 2.05893 R11 2.05303 0.00068 0.00000 0.00116 0.00116 2.05419 R12 2.90599 0.00717 0.00000 0.00688 0.00687 2.91286 R13 2.04887 -0.00015 0.00000 -0.00025 -0.00025 2.04863 R14 2.05132 0.00040 0.00000 0.00068 0.00068 2.05200 R15 2.90349 0.00938 0.00000 0.00862 0.00859 2.91208 R16 2.04939 -0.00006 0.00000 -0.00010 -0.00010 2.04928 R17 2.05127 0.00034 0.00000 0.00058 0.00058 2.05185 R18 2.91127 0.00836 0.00000 0.00835 0.00835 2.91962 R19 2.04722 0.00054 0.00000 0.00092 0.00092 2.04814 R20 2.05343 0.00097 0.00000 0.00165 0.00165 2.05508 R21 2.04654 -0.00052 0.00000 -0.00087 -0.00087 2.04566 R22 2.03879 -0.00048 0.00000 -0.00081 -0.00081 2.03798 R23 3.05557 0.00146 0.00000 -0.00979 -0.01049 3.04508 R24 2.04943 -0.00092 0.00000 -0.00156 -0.00156 2.04788 R25 2.04809 0.00006 0.00000 0.00010 0.00010 2.04819 R26 2.98376 -0.00394 0.00000 -0.01903 -0.01954 2.96422 R27 2.04598 -0.00056 0.00000 -0.00095 -0.00095 2.04504 R28 2.04973 -0.00089 0.00000 -0.00151 -0.00151 2.04822 R29 3.04817 0.00092 0.00000 -0.00905 -0.00907 3.03910 R30 2.04330 0.00006 0.00000 0.00010 0.00010 2.04340 R31 2.03611 0.00213 0.00000 0.00354 0.00354 2.03965 A1 1.99717 0.01203 0.00000 0.02578 0.02549 2.02266 A2 2.00255 -0.02925 0.00000 -0.05119 -0.05105 1.95150 A3 1.91862 0.00352 0.00000 0.00212 0.00254 1.92116 A4 2.06580 0.01137 0.00000 0.01866 0.01864 2.08444 A5 2.18035 -0.01657 0.00000 -0.01908 -0.01906 2.16129 A6 2.03696 0.00518 0.00000 0.00036 0.00034 2.03730 A7 2.06639 0.01383 0.00000 0.02129 0.02127 2.08766 A8 2.11629 -0.01851 0.00000 -0.02204 -0.02201 2.09428 A9 2.09958 0.00472 0.00000 0.00094 0.00092 2.10049 A10 2.12199 0.01231 0.00000 0.01749 0.01673 2.13872 A11 1.88599 -0.01376 0.00000 -0.01197 -0.01112 1.87487 A12 2.13391 -0.00085 0.00000 -0.00991 -0.00998 2.12393 A13 1.90793 -0.00113 0.00000 0.00258 0.00259 1.91051 A14 1.90352 0.00083 0.00000 0.00513 0.00512 1.90864 A15 1.95189 0.00384 0.00000 0.00198 0.00197 1.95386 A16 1.86203 0.00046 0.00000 -0.00063 -0.00065 1.86139 A17 1.91156 -0.00359 0.00000 -0.00979 -0.00978 1.90178 A18 1.92466 -0.00056 0.00000 0.00067 0.00065 1.92531 A19 1.92295 -0.00826 0.00000 -0.00929 -0.00925 1.91370 A20 1.91326 -0.00014 0.00000 0.00161 0.00158 1.91484 A21 1.90217 0.01464 0.00000 0.01661 0.01658 1.91875 A22 1.88353 0.00221 0.00000 -0.00008 -0.00010 1.88342 A23 1.93310 -0.00338 0.00000 -0.00615 -0.00612 1.92698 A24 1.90871 -0.00527 0.00000 -0.00287 -0.00292 1.90579 A25 1.93382 -0.00356 0.00000 -0.00672 -0.00668 1.92714 A26 1.90319 -0.00503 0.00000 -0.00230 -0.00239 1.90080 A27 1.92409 0.01443 0.00000 0.01580 0.01582 1.93990 A28 1.88126 0.00212 0.00000 -0.00019 -0.00020 1.88106 A29 1.91218 -0.00814 0.00000 -0.00895 -0.00892 1.90326 A30 1.90864 -0.00008 0.00000 0.00211 0.00206 1.91070 A31 1.96307 0.00675 0.00000 0.00704 0.00704 1.97011 A32 1.90714 0.00032 0.00000 0.00548 0.00545 1.91259 A33 1.91172 -0.00349 0.00000 -0.00540 -0.00540 1.90632 A34 1.90040 -0.00119 0.00000 0.00092 0.00084 1.90124 A35 1.91013 -0.00350 0.00000 -0.00814 -0.00812 1.90201 A36 1.86896 0.00085 0.00000 -0.00015 -0.00014 1.86882 A37 1.94722 -0.00549 0.00000 -0.02920 -0.02925 1.91797 A38 2.00045 -0.00808 0.00000 -0.01142 -0.01176 1.98869 A39 1.79022 0.01958 0.00000 0.05639 0.05634 1.84657 A40 1.89380 0.00354 0.00000 0.00425 0.00388 1.89768 A41 1.88282 -0.00459 0.00000 -0.00911 -0.00900 1.87383 A42 1.94507 -0.00462 0.00000 -0.00971 -0.00946 1.93561 A43 1.91412 -0.00395 0.00000 0.00024 0.00058 1.91470 A44 1.87360 0.00758 0.00000 0.01483 0.01468 1.88828 A45 2.02366 -0.00356 0.00000 -0.01563 -0.01603 2.00763 A46 1.87544 -0.00121 0.00000 -0.00370 -0.00377 1.87167 A47 1.87934 0.00348 0.00000 0.00068 0.00076 1.88010 A48 1.89264 -0.00229 0.00000 0.00417 0.00435 1.89699 A49 1.88464 -0.00662 0.00000 -0.00593 -0.00541 1.87922 A50 1.88423 0.00482 0.00000 0.00629 0.00605 1.89028 A51 2.02779 0.00134 0.00000 -0.00771 -0.00812 2.01967 A52 1.87959 -0.00059 0.00000 -0.00379 -0.00384 1.87575 A53 1.85906 0.00640 0.00000 0.01151 0.01132 1.87038 A54 1.92320 -0.00561 0.00000 -0.00050 -0.00007 1.92313 A55 1.74862 0.02376 0.00000 0.06808 0.06906 1.81768 A56 1.95074 -0.01157 0.00000 -0.01771 -0.01826 1.93249 A57 2.01724 -0.00453 0.00000 -0.02996 -0.03062 1.98662 A58 1.93702 -0.00189 0.00000 -0.00234 -0.00274 1.93428 A59 1.89714 -0.00942 0.00000 -0.01991 -0.01952 1.87762 A60 1.90726 0.00457 0.00000 0.00573 0.00535 1.91261 D1 3.06585 -0.00726 0.00000 -0.05651 -0.05617 3.00968 D2 -0.61217 -0.01252 0.00000 -0.06848 -0.06813 -0.68030 D3 -0.97591 -0.01841 0.00000 -0.07737 -0.07678 -1.05269 D4 1.62926 -0.02366 0.00000 -0.08934 -0.08874 1.54052 D5 -0.84314 0.00894 0.00000 0.03356 0.03320 -0.80995 D6 -2.89593 0.00294 0.00000 0.00647 0.00612 -2.88981 D7 1.19122 0.01055 0.00000 0.03918 0.03838 1.22960 D8 1.43710 0.00352 0.00000 0.02703 0.02739 1.46448 D9 -0.61569 -0.00248 0.00000 -0.00006 0.00031 -0.61538 D10 -2.81173 0.00513 0.00000 0.03265 0.03258 -2.77915 D11 -0.06952 -0.00138 0.00000 -0.01280 -0.01284 -0.08236 D12 3.02569 -0.00007 0.00000 -0.00804 -0.00808 3.01761 D13 3.08522 0.00049 0.00000 -0.00652 -0.00654 3.07869 D14 -0.10275 0.00180 0.00000 -0.00176 -0.00178 -0.10453 D15 1.90304 -0.00169 0.00000 -0.00700 -0.00698 1.89606 D16 -2.35035 -0.00130 0.00000 -0.00342 -0.00341 -2.35376 D17 -0.21690 0.00109 0.00000 0.00228 0.00230 -0.21460 D18 -1.22560 0.00010 0.00000 -0.00093 -0.00096 -1.22656 D19 0.80420 0.00049 0.00000 0.00264 0.00261 0.80681 D20 2.93765 0.00289 0.00000 0.00835 0.00832 2.94597 D21 -0.74136 0.00178 0.00000 0.03738 0.03756 -0.70380 D22 3.01236 0.01076 0.00000 0.04987 0.04977 3.06212 D23 2.44615 0.00113 0.00000 0.03331 0.03341 2.47956 D24 -0.08331 0.01011 0.00000 0.04579 0.04562 -0.03770 D25 -0.19659 0.00140 0.00000 0.00412 0.00412 -0.19247 D26 -2.30923 -0.00176 0.00000 -0.00546 -0.00548 -2.31470 D27 1.93163 -0.00098 0.00000 -0.00534 -0.00533 1.92630 D28 2.89775 0.00295 0.00000 0.00949 0.00944 2.90719 D29 0.78511 -0.00021 0.00000 -0.00009 -0.00015 0.78496 D30 -1.25722 0.00057 0.00000 0.00003 -0.00000 -1.25723 D31 1.11754 0.00584 0.00000 0.02696 0.02680 1.14433 D32 -3.00462 -0.00018 0.00000 -0.00008 0.00023 -3.00439 D33 -0.89373 0.00292 0.00000 0.01959 0.02033 -0.87340 D34 -2.56492 0.00540 0.00000 0.02508 0.02491 -2.54001 D35 -0.40389 -0.00062 0.00000 -0.00196 -0.00166 -0.40554 D36 1.70700 0.00248 0.00000 0.01771 0.01845 1.72545 D37 2.93055 -0.00126 0.00000 -0.00080 -0.00080 2.92975 D38 -1.28234 -0.00365 0.00000 -0.00555 -0.00555 -1.28789 D39 0.80615 -0.00129 0.00000 0.00198 0.00202 0.80817 D40 0.81271 0.00009 0.00000 0.00134 0.00133 0.81404 D41 2.88301 -0.00230 0.00000 -0.00341 -0.00343 2.87958 D42 -1.31169 0.00007 0.00000 0.00412 0.00415 -1.30754 D43 -1.23133 0.00201 0.00000 0.00755 0.00753 -1.22380 D44 0.83897 -0.00039 0.00000 0.00280 0.00278 0.84175 D45 2.92746 0.00198 0.00000 0.01033 0.01036 2.93782 D46 3.05114 -0.00551 0.00000 -0.01038 -0.01038 3.04076 D47 0.98327 -0.00286 0.00000 -0.00470 -0.00470 0.97857 D48 -1.11231 -0.00845 0.00000 -0.01552 -0.01552 -1.12783 D49 0.93291 -0.00266 0.00000 -0.00579 -0.00577 0.92714 D50 -1.13496 -0.00001 0.00000 -0.00010 -0.00009 -1.13505 D51 3.05265 -0.00560 0.00000 -0.01092 -0.01091 3.04173 D52 -1.14074 -0.00002 0.00000 -0.00014 -0.00014 -1.14088 D53 3.07458 0.00263 0.00000 0.00554 0.00554 3.08011 D54 0.97900 -0.00295 0.00000 -0.00528 -0.00528 0.97371 D55 0.79753 -0.00148 0.00000 0.00004 0.00005 0.79758 D56 2.91402 0.00251 0.00000 0.01218 0.01219 2.92622 D57 -1.33159 0.00089 0.00000 0.00795 0.00796 -1.32363 D58 2.93009 -0.00189 0.00000 -0.00395 -0.00396 2.92612 D59 -1.23660 0.00210 0.00000 0.00819 0.00818 -1.22842 D60 0.80097 0.00049 0.00000 0.00396 0.00395 0.80492 D61 -1.29476 -0.00413 0.00000 -0.00819 -0.00821 -1.30297 D62 0.82173 -0.00014 0.00000 0.00395 0.00393 0.82566 D63 2.85931 -0.00176 0.00000 -0.00028 -0.00030 2.85900 D64 -2.30207 0.00301 0.00000 -0.00597 -0.00611 -2.30818 D65 1.94869 0.00232 0.00000 -0.00994 -0.01016 1.93853 D66 -0.16961 0.00188 0.00000 -0.01626 -0.01617 -0.18579 D67 1.92366 0.00171 0.00000 0.00373 0.00372 1.92738 D68 -0.10877 0.00102 0.00000 -0.00024 -0.00033 -0.10909 D69 -2.22707 0.00059 0.00000 -0.00656 -0.00634 -2.23341 D70 -0.15353 0.00297 0.00000 0.00996 0.01000 -0.14353 D71 -2.18596 0.00228 0.00000 0.00599 0.00595 -2.18001 D72 1.97892 0.00184 0.00000 -0.00034 -0.00006 1.97886 D73 -1.29800 0.00566 0.00000 0.00898 0.00853 -1.28947 D74 2.95758 0.00729 0.00000 0.01323 0.01273 2.97031 D75 0.78793 0.00983 0.00000 0.01438 0.01381 0.80174 D76 0.85276 0.00073 0.00000 -0.00111 -0.00118 0.85158 D77 -1.17484 0.00235 0.00000 0.00314 0.00301 -1.17183 D78 2.93870 0.00490 0.00000 0.00429 0.00410 2.94280 D79 2.87708 -0.00004 0.00000 -0.00293 -0.00296 2.87412 D80 0.84948 0.00158 0.00000 0.00132 0.00124 0.85072 D81 -1.32017 0.00413 0.00000 0.00247 0.00232 -1.31784 D82 -0.29872 0.00763 0.00000 0.00237 0.00146 -0.29725 D83 1.76421 0.00622 0.00000 0.01729 0.01718 1.78139 D84 -2.42099 0.00467 0.00000 0.01017 0.00979 -2.41120 D85 1.80102 0.00476 0.00000 -0.00154 -0.00224 1.79878 D86 -2.41923 0.00334 0.00000 0.01338 0.01347 -2.40576 D87 -0.32125 0.00179 0.00000 0.00626 0.00609 -0.31516 D88 -2.44818 0.00475 0.00000 0.00016 -0.00047 -2.44866 D89 -0.38525 0.00333 0.00000 0.01508 0.01524 -0.37001 D90 1.71273 0.00178 0.00000 0.00795 0.00786 1.72059 Item Value Threshold Converged? Maximum Force 0.178775 0.000450 NO RMS Force 0.017593 0.000300 NO Maximum Displacement 0.201720 0.001800 NO RMS Displacement 0.052303 0.001200 NO Predicted change in Energy=-5.274720D-02 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Mar 23 10:08:43 2018, MaxMem= 31457280000 cpu: 1.1 elap: 0.1 (Enter /apps/gaussian/g16-a03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.726586 1.177978 -0.815486 2 6 0 1.315969 1.114043 -0.719301 3 6 0 0.465578 -0.034088 -0.537574 4 6 0 -0.905162 0.016848 -0.982503 5 1 0 -2.692901 1.146025 -1.298860 6 1 0 0.942782 1.967614 -1.252117 7 6 0 2.738047 1.193505 -0.221064 8 1 0 3.422409 1.148262 -1.067642 9 1 0 2.898666 2.155877 0.258184 10 6 0 3.071595 0.047632 0.754486 11 1 0 4.142161 0.010836 0.921152 12 1 0 2.590742 0.229298 1.710990 13 6 0 2.570528 -1.292461 0.181962 14 1 0 2.889474 -2.115745 0.811622 15 1 0 3.005872 -1.439546 -0.801800 16 6 0 1.029607 -1.309956 0.071185 17 1 0 0.729772 -2.161808 -0.528094 18 1 0 0.605371 -1.451700 1.062443 19 6 0 -1.815954 -1.200342 -0.907512 20 1 0 -2.497947 -1.202395 -1.748184 21 1 0 -1.288715 -2.140904 -0.887030 22 6 0 -2.698187 -1.006640 0.426920 23 1 0 -2.694123 -1.923908 1.003968 24 1 0 -3.723507 -0.818306 0.130291 25 6 0 -2.226950 0.153707 1.371394 26 1 0 -1.324544 -0.174766 1.870291 27 1 0 -2.984157 0.301805 2.132629 28 6 0 -1.887817 1.548965 0.647087 29 1 0 -2.696301 2.255401 0.775768 30 1 0 -0.989469 1.940980 1.099043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.044746 0.000000 3 C 2.520302 1.440275 0.000000 4 C 1.432081 2.491291 1.442042 0.000000 5 H 1.080942 4.050673 3.456619 2.138021 0.000000 6 H 2.817746 1.073194 2.178326 2.700569 3.727651 7 C 4.504056 1.508927 2.602167 3.903495 5.537065 8 H 5.155252 2.135323 3.228277 4.473837 6.119680 9 H 4.847887 2.132094 3.368841 4.536943 5.891503 10 C 5.173493 2.528142 2.909883 4.339662 6.217082 11 H 6.230596 3.448988 3.955650 5.394387 7.275657 12 H 5.091404 2.883424 3.105114 4.418300 6.149509 13 C 5.056002 2.859625 2.555787 3.892388 5.986880 14 H 5.899500 3.905275 3.468270 4.708088 6.801190 15 H 5.408122 3.063233 2.915171 4.177311 6.277600 16 C 3.817407 2.565665 1.522023 2.571769 4.665397 17 H 4.155774 3.333374 2.144080 2.761528 4.821879 18 H 3.984952 3.203528 2.142246 2.936008 4.816899 19 C 2.381777 3.898813 2.588898 1.522077 2.535276 20 H 2.670412 4.579349 3.407785 2.147042 2.398953 21 H 3.348407 4.172193 2.763755 2.193656 3.597950 22 C 2.694464 4.682367 3.447538 2.499788 2.759041 23 H 3.724008 5.317861 3.991427 3.303481 3.837643 24 H 2.977808 5.463707 4.313871 3.143066 2.638791 25 C 2.466159 4.224396 3.305924 2.703088 2.886531 26 H 3.033966 3.916545 3.003688 2.889814 3.695998 27 H 3.322732 5.223440 4.375327 3.755991 3.545794 28 C 1.517480 3.510045 3.073752 2.443063 2.144115 29 H 2.152505 4.431280 4.118751 3.363155 2.352617 30 H 2.188820 3.050450 2.948995 2.835881 3.046895 6 7 8 9 10 6 H 0.000000 7 C 2.210270 0.000000 8 H 2.617999 1.089538 0.000000 9 H 2.478293 1.087031 1.745683 0.000000 10 C 3.499232 1.541420 2.157454 2.172766 0.000000 11 H 4.334525 2.162152 2.401476 2.566517 1.084087 12 H 3.810186 2.164307 3.042526 2.432523 1.085874 13 C 3.915894 2.523989 2.871296 3.464753 1.541007 14 H 4.972167 3.469943 3.803866 4.307334 2.171781 15 H 4.008474 2.709602 2.634564 3.749950 2.153612 16 C 3.535693 3.044912 3.614591 3.942124 2.545518 17 H 4.197821 3.922443 4.300927 4.895379 3.465656 18 H 4.142793 3.632190 4.385518 4.349786 2.902601 19 C 4.214892 5.190437 5.742999 5.903447 5.311102 20 H 4.704641 5.957186 6.406196 6.665353 6.232633 21 H 4.689647 5.270351 5.748559 6.108027 5.147481 22 C 4.992194 5.900267 6.658755 6.430765 5.874450 23 H 5.784543 6.381805 7.151347 6.962767 6.098583 24 H 5.607731 6.776615 7.507766 7.260530 6.878435 25 C 4.496695 5.316794 6.233241 5.614255 5.335391 26 H 4.413614 4.769756 5.737196 5.085891 4.540982 27 H 5.445390 6.251290 7.211264 6.446607 6.215788 28 C 3.434317 4.720027 5.594583 4.840455 5.182789 29 H 4.175891 5.626138 6.485563 5.619738 6.176027 30 H 3.043395 4.024397 4.978714 3.983819 4.493965 11 12 13 14 15 11 H 0.000000 12 H 1.754558 0.000000 13 C 2.171409 2.157333 0.000000 14 H 2.470540 2.529294 1.084433 0.000000 15 H 2.522563 3.044912 1.085793 1.753261 0.000000 16 C 3.486392 2.737774 1.544997 2.157927 2.164376 17 H 4.297104 3.767505 2.155998 2.541904 2.403583 18 H 3.829864 2.681056 2.159270 2.391860 3.039401 19 C 6.349024 5.321597 4.520693 5.092587 4.828913 20 H 7.258673 6.317467 5.424298 6.034163 5.589625 21 H 6.115057 5.236196 4.093452 4.510356 4.352315 22 C 6.933245 5.581142 5.282144 5.709646 5.850936 23 H 7.105272 5.750302 5.365722 5.590202 5.998780 24 H 7.948690 6.592861 6.312081 6.773409 6.821970 25 C 6.386604 4.830237 5.149946 5.625082 5.885886 26 H 5.551593 3.939303 4.389907 4.758794 5.243305 27 H 7.234415 5.591291 6.099288 6.487615 6.893739 28 C 6.229093 4.788622 5.307248 6.023262 5.914277 29 H 7.198874 5.738689 6.378042 7.092889 6.975395 30 H 5.485502 4.015252 4.895892 5.620127 5.568116 16 17 18 19 20 16 C 0.000000 17 H 1.083830 0.000000 18 H 1.087502 1.746293 0.000000 19 C 3.011159 2.747562 3.131568 0.000000 20 H 3.970555 3.581516 4.194325 1.082519 0.000000 21 H 2.642587 2.050258 2.804106 1.078452 1.756311 22 C 3.756993 3.741305 3.393444 1.611386 2.193056 23 H 3.887569 3.758573 3.333626 2.224519 2.851913 24 H 4.778839 4.697889 4.473173 2.204936 2.275564 25 C 3.799739 4.208547 3.270294 2.682495 3.412363 26 H 3.172927 3.731059 2.451071 3.001579 3.940337 27 H 4.791412 5.190578 4.135794 3.586586 4.190433 28 C 4.125101 4.690699 3.923327 3.159214 3.698589 29 H 5.204863 5.740188 4.972506 3.943425 4.285561 30 H 3.962543 4.736690 3.749017 3.818016 4.501446 21 22 23 24 25 21 H 0.000000 22 C 2.235986 0.000000 23 H 2.366038 1.083689 0.000000 24 H 2.951681 1.083854 1.745078 0.000000 25 C 3.353507 1.568598 2.160958 2.173667 0.000000 26 H 3.386710 2.159219 2.384483 3.032617 1.082187 27 H 4.237888 2.168697 2.512328 2.410527 1.083870 28 C 4.040740 2.690035 3.583064 3.039870 1.608222 29 H 4.906495 3.280641 4.185535 3.304462 2.234318 30 H 4.549265 3.472741 4.225192 4.003387 2.190863 26 27 28 29 30 26 H 0.000000 27 H 1.746499 0.000000 28 C 2.187408 2.228050 0.000000 29 H 2.997567 2.395928 1.081321 0.000000 30 H 2.276726 2.781003 1.079338 1.765402 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 RotChk: IX=0 Diff= 4.75D-02 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 -1.712674 1.205214 -0.797917 2 6 0 1.328281 1.130238 -0.665814 3 6 0 0.473073 -0.020715 -0.530468 4 6 0 -0.891855 0.047648 -0.990665 5 1 0 -2.672916 1.190846 -1.294068 6 1 0 0.963749 2.000924 -1.176469 7 6 0 2.744169 1.190419 -0.147646 8 1 0 3.439000 1.169655 -0.986617 9 1 0 2.900943 2.137023 0.363236 10 6 0 3.062845 0.013939 0.795919 11 1 0 4.131149 -0.030858 0.974705 12 1 0 2.570437 0.167107 1.751532 13 6 0 2.565964 -1.306404 0.175832 14 1 0 2.875113 -2.149678 0.783541 15 1 0 3.013288 -1.424042 -0.806517 16 6 0 1.026520 -1.316357 0.045349 17 1 0 0.732298 -2.148399 -0.583800 18 1 0 0.589554 -1.487669 1.026355 19 6 0 -1.806276 -1.168858 -0.964895 20 1 0 -2.477666 -1.143006 -1.813667 21 1 0 -1.281471 -2.111001 -0.967067 22 6 0 -2.704748 -1.014322 0.363801 23 1 0 -2.710009 -1.949065 0.912079 24 1 0 -3.725834 -0.814148 0.060398 25 6 0 -2.242772 0.114896 1.349674 26 1 0 -1.347447 -0.231299 1.849344 27 1 0 -3.009137 0.241308 2.105636 28 6 0 -1.891409 1.531056 0.673350 29 1 0 -2.699840 2.235304 0.813820 30 1 0 -0.997918 1.906466 1.148439 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7160673 0.6201138 0.5584326 Leave Link 202 at Fri Mar 23 10:08:43 2018, MaxMem= 31457280000 cpu: 0.2 elap: 0.0 (Enter /apps/gaussian/g16-a03/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 144 symmetry adapted cartesian basis functions of A symmetry. There are 144 symmetry adapted basis functions of A symmetry. 144 basis functions, 234 primitive gaussians, 144 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 714.7329261977 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Fri Mar 23 10:08:43 2018, MaxMem= 31457280000 cpu: 1.1 elap: 0.1 (Enter /apps/gaussian/g16-a03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 5.74D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Leave Link 302 at Fri Mar 23 10:08:43 2018, MaxMem= 31457280000 cpu: 2.7 elap: 0.1 (Enter /apps/gaussian/g16-a03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 23 10:08:43 2018, MaxMem= 31457280000 cpu: 0.6 elap: 0.0 (Enter /apps/gaussian/g16-a03/l401.exe) Initial guess from the checkpoint file: "CAS_S1_opt.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999863 -0.015625 0.005381 0.000665 Ang= -1.90 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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. Harris En= -463.162381535072 Leave Link 401 at Fri Mar 23 10:08:43 2018, MaxMem= 31457280000 cpu: 8.3 elap: 0.4 (Enter /apps/gaussian/g16-a03/l405.exe) Truncation Level= 99999 a= 2 b= 0 c= 2 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 4 no. active ELECTRONS (N)= 4 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 BOTTOM WEIGHT= 6 TOP WEIGHT= 14 Configuration 1 Symmetry 1 1100 Configuration 2 Symmetry 1 1ab0 Configuration 3 Symmetry 1 1010 Configuration 4 Symmetry 1 a1b0 Configuration 5 Symmetry 1 1a0b Configuration 6 Symmetry 1 ab10 Configuration 7 Symmetry 1 10ab Configuration 8 Symmetry 1 a10b Configuration 9 Symmetry 1 0110 Configuration 10 Symmetry 1 abab Configuration 11 Symmetry 1 1001 Configuration 12 Symmetry 1 aabb Configuration 13 Symmetry 1 01ab Configuration 14 Symmetry 1 ab01 Configuration 15 Symmetry 1 a01b Configuration 16 Symmetry 1 0101 Configuration 17 Symmetry 1 0a1b Configuration 18 Symmetry 1 a0b1 Configuration 19 Symmetry 1 0ab1 Configuration 20 Symmetry 1 0011 NO OF BASIS FUNCTIONS = 20 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 20 TERTIARY SPACE = 20 NO. OF ORBITALS = 4 NO. OF ELECTRONS = 4 NO. OF WEIGHTS = 9 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 3693 LenMCI= 1527. Leave Link 405 at Fri Mar 23 10:09:06 2018, MaxMem= 31457280000 cpu: 534.4 elap: 22.3 (Enter /apps/gaussian/g16-a03/l510.exe) Enter MCSCF program. NBasis= 144 NCore= 43 NVal= 4 NVirt= 97 IFrame=0 Acc= 1.00D-08. Memory needed for Incore Integrals: 60912900 Integrals KEPT IN MEMORY IBUJAK length= 229680 Integral file not found: evaluate integrals FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 2ND ORD PT ENERGY CV -0.000430 CU -0.007808 UV -0.002058 TOTAL -462.129952 WARNING! : large rotation I J = 46 45 Step scaled by 0.4291832876144415 ITN= 1 MaxIt= 64 E= -462.1196547163 DE=-4.62D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -462.1259309056 DE=-6.28D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -462.1306906056 DE=-4.76D-03 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -462.1319769323 DE=-1.29D-03 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -462.1321164744 DE=-1.40D-04 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -462.1321395988 DE=-2.31D-05 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -462.1321450004 DE=-5.40D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -462.1321468467 DE=-1.85D-06 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -462.1321475750 DE=-7.28D-07 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -462.1321478628 DE=-2.88D-07 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -462.1321479879 DE=-1.25D-07 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -462.1321480461 DE=-5.82D-08 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -462.1321480679 DE=-2.18D-08 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -462.1321480767 DE=-8.79D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -462.2577150 ( 1) 0.7078831 ( 4) 0.3511831 ( 3)-0.3168344 ( 2)-0.3076055 ( 10) 0.2921961 ( 6)-0.1616281 ( 12)-0.1609828 ( 16)-0.1175350 ( 5) 0.0930323 ( 17)-0.0863335 ( 20) 0.0692886 ( 19) 0.0620423 ( 7) 0.0373297 ( 11)-0.0351132 ( 18) 0.0258660 ( 13) 0.0223822 ( 9) 0.0218699 ( 15)-0.0132017 ( 14)-0.0106860 ( 8) 0.0035631 ( ( 2) EIGENVALUE -462.1321481 3.4168 eV ( 4) 0.4974948 ( 3) 0.4843528 ( 10) 0.4030045 ( 5) 0.3937933 ( 2) 0.2130870 ( 1)-0.1901411 ( 12)-0.1535535 ( 6)-0.1510735 ( 18) 0.1508571 ( 16) 0.1231708 ( 11)-0.1075486 ( 20)-0.0856637 ( 17) 0.0729855 ( 19)-0.0629586 ( 7)-0.0401947 ( 9)-0.0401092 ( 15)-0.0316913 ( 14) 0.0303114 ( 8) 0.0263704 ( 13) 0.0220544 ( Final one electron symbolic density matrix: 1 2 3 4 1 0.145052D+01 2 0.319419D-05 0.102274D+01 3 -0.257327D-05 0.276856D-05 0.105312D+01 4 -0.724141D-06 0.346154D-05 0.123784D-05 0.473626D+00 MCSCF converged. Leave Link 510 at Fri Mar 23 10:10:03 2018, MaxMem= 31457280000 cpu: 1300.4 elap: 54.2 (Enter /apps/gaussian/g16-a03/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. Leave Link 701 at Fri Mar 23 10:10:07 2018, MaxMem= 31457280000 cpu: 2.7 elap: 0.1 (Enter /apps/gaussian/g16-a03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 23 10:10:07 2018, MaxMem= 31457280000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-a03/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 300000000 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 300000000 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Mar 23 10:10:08 2018, MaxMem= 31457280000 cpu: 14.4 elap: 0.6 (Enter /apps/gaussian/g16-a03/l716.exe) Dipole =-1.35646211D-02-2.78093459D-01 3.25296688D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.019388400 0.042457296 0.006472006 2 6 0.031508989 0.046678141 -0.001505843 3 6 -0.031211096 -0.041884394 -0.002163241 4 6 0.018924288 -0.040533195 -0.007943747 5 1 0.005913824 0.004574553 -0.009633895 6 1 -0.001895316 -0.002543183 -0.001291026 7 6 -0.002622919 -0.001428922 0.000928111 8 1 0.000495167 -0.001109131 0.000095052 9 1 0.001379999 -0.000325668 0.000006395 10 6 -0.001246898 -0.001110595 0.000533726 11 1 -0.000053033 -0.000275932 0.000617907 12 1 0.000105846 -0.000023149 0.000126125 13 6 0.000627359 0.001562709 -0.000582459 14 1 0.000482832 -0.000051570 -0.000306275 15 1 0.000089868 -0.000074051 0.000005530 16 6 0.003676019 0.002715776 -0.005882717 17 1 0.000684879 -0.000891350 0.001412581 18 1 0.000258091 0.000598339 0.001004086 19 6 -0.004205658 0.006852302 0.025071646 20 1 0.002176914 -0.000029785 -0.002275570 21 1 -0.000482037 0.000387876 0.000218406 22 6 -0.000628942 0.002033201 -0.006624211 23 1 -0.000359449 -0.000213164 -0.000518327 24 1 -0.000133346 -0.000204004 0.000321025 25 6 0.006040482 0.003194977 -0.001244662 26 1 -0.000142520 -0.000158751 0.001131046 27 1 0.000539137 0.000540601 -0.000031836 28 6 -0.012921227 -0.023695780 0.003762193 29 1 0.000025969 0.000391049 0.001664512 30 1 0.002361177 0.002565804 -0.003366538 ------------------------------------------------------------------- Cartesian Forces: Max 0.046678141 RMS 0.011549115 Leave Link 716 at Fri Mar 23 10:10:08 2018, MaxMem= 31457280000 cpu: 0.5 elap: 0.0 (Enter /apps/gaussian/g16-a03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.048644235 RMS 0.005321903 Search for a local minimum. Step number 2 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .53219D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.80D-02 DEPred=-5.27D-02 R= 9.09D-01 TightC=F SS= 1.41D+00 RLast= 3.59D-01 DXNew= 5.0454D-01 1.0770D+00 Trust test= 9.09D-01 RLast= 3.59D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00341 0.00394 0.00411 0.00556 0.01142 Eigenvalues --- 0.01162 0.01190 0.01648 0.01681 0.01918 Eigenvalues --- 0.02598 0.03012 0.03055 0.03072 0.03732 Eigenvalues --- 0.04090 0.04271 0.04770 0.04781 0.04875 Eigenvalues --- 0.05049 0.05237 0.05348 0.05726 0.05991 Eigenvalues --- 0.06071 0.06834 0.07213 0.07278 0.07722 Eigenvalues --- 0.07807 0.07995 0.08056 0.08258 0.08633 Eigenvalues --- 0.08741 0.09285 0.09304 0.09337 0.10427 Eigenvalues --- 0.11757 0.12110 0.12375 0.12544 0.15997 Eigenvalues --- 0.16712 0.18475 0.18889 0.19186 0.21789 Eigenvalues --- 0.22096 0.22205 0.22694 0.23181 0.24819 Eigenvalues --- 0.25046 0.27679 0.27692 0.28042 0.29503 Eigenvalues --- 0.29630 0.30057 0.30792 0.35017 0.35204 Eigenvalues --- 0.35230 0.35336 0.35339 0.35436 0.35454 Eigenvalues --- 0.35457 0.35489 0.35539 0.35593 0.35636 Eigenvalues --- 0.35671 0.35765 0.35841 0.36129 0.36155 Eigenvalues --- 0.36301 0.36777 0.52047 0.61101 RFO step: Lambda=-1.96771099D-02 EMin= 3.40900944D-03 Quartic linear search produced a step of 0.60715. Iteration 1 RMS(Cart)= 0.11707640 RMS(Int)= 0.00592711 Iteration 2 RMS(Cart)= 0.01198879 RMS(Int)= 0.00099427 Iteration 3 RMS(Cart)= 0.00010365 RMS(Int)= 0.00099209 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00099209 ITry= 1 IFail=0 DXMaxC= 4.93D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70624 0.03647 0.09680 -0.00894 0.08948 2.79572 R2 2.04268 -0.00111 -0.00108 -0.00329 -0.00437 2.03832 R3 2.86762 -0.00012 0.00229 0.01184 0.01581 2.88343 R4 2.72173 0.04864 0.12525 -0.02691 0.09841 2.82013 R5 2.02804 -0.00072 -0.00047 -0.00234 -0.00281 2.02523 R6 2.85146 -0.00141 -0.00197 0.00237 0.00038 2.85184 R7 2.72506 -0.00006 -0.03301 0.04097 0.00795 2.73302 R8 2.87621 -0.00226 -0.00429 -0.00029 -0.00451 2.87170 R9 2.87631 -0.00129 0.00332 0.00014 0.00356 2.87987 R10 2.05893 0.00028 0.00148 -0.00065 0.00083 2.05976 R11 2.05419 -0.00008 0.00071 -0.00122 -0.00052 2.05367 R12 2.91286 0.00082 0.00417 -0.00674 -0.00271 2.91015 R13 2.04863 0.00005 -0.00015 0.00040 0.00026 2.04888 R14 2.05200 0.00006 0.00041 -0.00026 0.00015 2.05216 R15 2.91208 0.00003 0.00522 -0.01631 -0.01103 2.90105 R16 2.04928 0.00000 -0.00006 0.00009 0.00003 2.04931 R17 2.05185 0.00004 0.00035 -0.00027 0.00009 2.05194 R18 2.91962 0.00103 0.00507 -0.00811 -0.00308 2.91654 R19 2.04814 -0.00027 0.00056 -0.00183 -0.00127 2.04688 R20 2.05508 0.00074 0.00100 0.00186 0.00286 2.05794 R21 2.04566 0.00040 -0.00053 0.00232 0.00178 2.04745 R22 2.03798 -0.00057 -0.00049 -0.00174 -0.00223 2.03575 R23 3.04508 -0.00583 -0.00637 -0.04897 -0.05715 2.98793 R24 2.04788 -0.00010 -0.00095 0.00078 -0.00017 2.04770 R25 2.04819 0.00000 0.00006 -0.00006 -0.00000 2.04818 R26 2.96422 -0.00317 -0.01186 -0.02446 -0.03765 2.92657 R27 2.04504 0.00045 -0.00057 0.00260 0.00202 2.04706 R28 2.04822 -0.00033 -0.00092 -0.00022 -0.00114 2.04708 R29 3.03910 -0.00685 -0.00551 -0.05138 -0.05701 2.98209 R30 2.04340 0.00043 0.00006 0.00173 0.00179 2.04519 R31 2.03965 0.00149 0.00215 0.00342 0.00557 2.04522 A1 2.02266 0.00140 0.01548 -0.02121 -0.00550 2.01716 A2 1.95150 -0.01165 -0.03100 0.00098 -0.03200 1.91949 A3 1.92116 0.00588 0.00154 0.06217 0.06607 1.98724 A4 2.08444 -0.00054 0.01132 -0.03207 -0.02085 2.06359 A5 2.16129 -0.00503 -0.01158 -0.00309 -0.01465 2.14664 A6 2.03730 0.00556 0.00021 0.03488 0.03497 2.07227 A7 2.08766 -0.00041 0.01291 -0.02439 -0.01181 2.07585 A8 2.09428 -0.00686 -0.01336 -0.00976 -0.02317 2.07111 A9 2.10049 0.00730 0.00056 0.03550 0.03573 2.13622 A10 2.13872 0.00060 0.01016 -0.03402 -0.02540 2.11332 A11 1.87487 -0.00594 -0.00675 0.01168 0.00523 1.88010 A12 2.12393 0.00461 -0.00606 0.02815 0.02333 2.14726 A13 1.91051 -0.00027 0.00157 0.00166 0.00331 1.91382 A14 1.90864 0.00014 0.00311 0.00787 0.01096 1.91960 A15 1.95386 0.00220 0.00119 0.00500 0.00611 1.95997 A16 1.86139 0.00037 -0.00039 -0.00040 -0.00092 1.86046 A17 1.90178 -0.00160 -0.00594 -0.00855 -0.01463 1.88714 A18 1.92531 -0.00093 0.00039 -0.00587 -0.00540 1.91991 A19 1.91370 -0.00154 -0.00562 0.00663 0.00106 1.91476 A20 1.91484 0.00004 0.00096 0.00693 0.00793 1.92277 A21 1.91875 0.00311 0.01006 -0.01661 -0.00683 1.91192 A22 1.88342 0.00030 -0.00006 -0.00371 -0.00381 1.87961 A23 1.92698 -0.00128 -0.00371 -0.00411 -0.00778 1.91920 A24 1.90579 -0.00068 -0.00178 0.01129 0.00959 1.91538 A25 1.92714 -0.00151 -0.00406 -0.00483 -0.00888 1.91826 A26 1.90080 -0.00068 -0.00145 0.01070 0.00926 1.91006 A27 1.93990 0.00357 0.00960 -0.01201 -0.00256 1.93734 A28 1.88106 0.00039 -0.00012 -0.00340 -0.00352 1.87754 A29 1.90326 -0.00175 -0.00542 0.00385 -0.00154 1.90172 A30 1.91070 -0.00010 0.00125 0.00603 0.00726 1.91795 A31 1.97011 0.00358 0.00428 0.00773 0.01208 1.98219 A32 1.91259 -0.00003 0.00331 0.01208 0.01525 1.92785 A33 1.90632 -0.00112 -0.00328 -0.00314 -0.00635 1.89997 A34 1.90124 -0.00127 0.00051 -0.00541 -0.00504 1.89620 A35 1.90201 -0.00180 -0.00493 -0.00971 -0.01481 1.88720 A36 1.86882 0.00048 -0.00009 -0.00216 -0.00229 1.86654 A37 1.91797 -0.00350 -0.01776 -0.02921 -0.04771 1.87027 A38 1.98869 -0.00250 -0.00714 0.00114 -0.00688 1.98181 A39 1.84657 0.00852 0.03421 0.04509 0.07802 1.92459 A40 1.89768 0.00070 0.00235 -0.02073 -0.01938 1.87831 A41 1.87383 -0.00000 -0.00546 0.01051 0.00489 1.87872 A42 1.93561 -0.00304 -0.00574 -0.00506 -0.00969 1.92592 A43 1.91470 -0.00173 0.00035 -0.01035 -0.00857 1.90613 A44 1.88828 0.00293 0.00892 0.01123 0.01902 1.90730 A45 2.00763 -0.00220 -0.00973 -0.01466 -0.02522 1.98240 A46 1.87167 -0.00055 -0.00229 0.00068 -0.00167 1.87000 A47 1.88010 0.00140 0.00046 -0.00232 -0.00232 1.87778 A48 1.89699 0.00023 0.00264 0.01649 0.01976 1.91675 A49 1.87922 -0.00110 -0.00329 0.02397 0.02265 1.90187 A50 1.89028 0.00238 0.00368 -0.00138 0.00079 1.89107 A51 2.01967 -0.00124 -0.00493 -0.02310 -0.02948 1.99019 A52 1.87575 -0.00054 -0.00233 -0.00159 -0.00407 1.87168 A53 1.87038 0.00285 0.00687 0.01636 0.02229 1.89267 A54 1.92313 -0.00232 -0.00004 -0.01192 -0.01029 1.91284 A55 1.81768 0.01069 0.04193 0.05222 0.09422 1.91191 A56 1.93249 -0.00296 -0.01108 0.02347 0.01084 1.94332 A57 1.98662 -0.00463 -0.01859 -0.05938 -0.07995 1.90668 A58 1.93428 -0.00224 -0.00167 -0.00165 -0.00531 1.92897 A59 1.87762 -0.00162 -0.01185 0.01071 0.00085 1.87847 A60 1.91261 0.00110 0.00325 -0.02171 -0.01947 1.89314 D1 3.00968 -0.00855 -0.03411 -0.20571 -0.23868 2.77099 D2 -0.68030 -0.00853 -0.04137 -0.18430 -0.22424 -0.90454 D3 -1.05269 -0.00967 -0.04662 -0.13548 -0.17961 -1.23230 D4 1.54052 -0.00965 -0.05388 -0.11407 -0.16517 1.37536 D5 -0.80995 0.00322 0.02015 0.07204 0.09436 -0.71559 D6 -2.88981 0.00122 0.00372 0.03230 0.03524 -2.85457 D7 1.22960 0.00558 0.02330 0.08740 0.10846 1.33806 D8 1.46448 0.00048 0.01663 0.09606 0.11563 1.58011 D9 -0.61538 -0.00152 0.00019 0.05632 0.05651 -0.55887 D10 -2.77915 0.00284 0.01978 0.11142 0.12972 -2.64943 D11 -0.08236 -0.00134 -0.00780 -0.05081 -0.05775 -0.14012 D12 3.01761 -0.00028 -0.00491 -0.01294 -0.01784 2.99977 D13 3.07869 -0.00065 -0.00397 -0.03341 -0.03685 3.04183 D14 -0.10453 0.00042 -0.00108 0.00446 0.00307 -0.10146 D15 1.89606 -0.00077 -0.00424 -0.01942 -0.02373 1.87233 D16 -2.35376 -0.00040 -0.00207 -0.01448 -0.01660 -2.37036 D17 -0.21460 -0.00000 0.00139 -0.01305 -0.01151 -0.22611 D18 -1.22656 -0.00003 -0.00058 -0.00178 -0.00215 -1.22871 D19 0.80681 0.00034 0.00159 0.00317 0.00498 0.81178 D20 2.94597 0.00074 0.00505 0.00460 0.01007 2.95603 D21 -0.70380 0.00269 0.02280 0.20343 0.22644 -0.47737 D22 3.06212 0.00606 0.03022 0.18806 0.21865 -3.00241 D23 2.47956 0.00196 0.02028 0.16653 0.18644 2.66600 D24 -0.03770 0.00533 0.02770 0.15115 0.17864 0.14095 D25 -0.19247 0.00034 0.00250 -0.00840 -0.00572 -0.19819 D26 -2.31470 -0.00044 -0.00333 -0.01534 -0.01881 -2.33352 D27 1.92630 -0.00036 -0.00323 -0.01784 -0.02109 1.90521 D28 2.90719 0.00122 0.00573 0.02830 0.03445 2.94164 D29 0.78496 0.00045 -0.00009 0.02135 0.02135 0.80631 D30 -1.25723 0.00053 -0.00000 0.01886 0.01908 -1.23814 D31 1.14433 0.00344 0.01627 0.07182 0.08791 1.23224 D32 -3.00439 -0.00006 0.00014 0.02357 0.02504 -2.97935 D33 -0.87340 0.00058 0.01234 0.04955 0.06564 -0.80775 D34 -2.54001 0.00198 0.01512 0.06939 0.08396 -2.45604 D35 -0.40554 -0.00153 -0.00101 0.02114 0.02110 -0.38444 D36 1.72545 -0.00089 0.01120 0.04712 0.06170 1.78715 D37 2.92975 -0.00016 -0.00049 0.01194 0.01140 2.94115 D38 -1.28789 -0.00069 -0.00337 0.01554 0.01216 -1.27573 D39 0.80817 0.00043 0.00123 0.02343 0.02469 0.83287 D40 0.81404 -0.00014 0.00080 0.01243 0.01328 0.82731 D41 2.87958 -0.00068 -0.00208 0.01603 0.01404 2.89362 D42 -1.30754 0.00045 0.00252 0.02392 0.02657 -1.28097 D43 -1.22380 0.00088 0.00457 0.02130 0.02583 -1.19797 D44 0.84175 0.00034 0.00169 0.02490 0.02659 0.86834 D45 2.93782 0.00147 0.00629 0.03279 0.03912 2.97694 D46 3.04076 -0.00154 -0.00630 -0.01424 -0.02053 3.02022 D47 0.97857 -0.00072 -0.00286 -0.01374 -0.01658 0.96199 D48 -1.12783 -0.00239 -0.00943 -0.02068 -0.03010 -1.15793 D49 0.92714 -0.00082 -0.00350 -0.00901 -0.01250 0.91464 D50 -1.13505 0.00001 -0.00006 -0.00851 -0.00854 -1.14360 D51 3.04173 -0.00167 -0.00663 -0.01545 -0.02206 3.01967 D52 -1.14088 0.00000 -0.00009 -0.00891 -0.00901 -1.14989 D53 3.08011 0.00082 0.00336 -0.00841 -0.00505 3.07506 D54 0.97371 -0.00085 -0.00321 -0.01535 -0.01857 0.95514 D55 0.79758 0.00045 0.00003 0.02203 0.02208 0.81966 D56 2.92622 0.00190 0.00740 0.03873 0.04619 2.97241 D57 -1.32363 0.00077 0.00484 0.02776 0.03270 -1.29092 D58 2.92612 -0.00031 -0.00241 0.01077 0.00833 2.93445 D59 -1.22842 0.00114 0.00497 0.02747 0.03243 -1.19599 D60 0.80492 0.00002 0.00240 0.01650 0.01895 0.82386 D61 -1.30297 -0.00091 -0.00499 0.01237 0.00736 -1.29562 D62 0.82566 0.00054 0.00239 0.02908 0.03146 0.85712 D63 2.85900 -0.00059 -0.00018 0.01810 0.01798 2.87698 D64 -2.30818 0.00037 -0.00371 -0.03411 -0.03893 -2.34711 D65 1.93853 0.00032 -0.00617 -0.03560 -0.04292 1.89561 D66 -0.18579 -0.00069 -0.00982 -0.05548 -0.06542 -0.25121 D67 1.92738 0.00016 0.00226 -0.02794 -0.02604 1.90134 D68 -0.10909 0.00012 -0.00020 -0.02944 -0.03003 -0.13913 D69 -2.23341 -0.00089 -0.00385 -0.04931 -0.05253 -2.28594 D70 -0.14353 0.00104 0.00607 -0.00636 -0.00021 -0.14374 D71 -2.18001 0.00099 0.00361 -0.00785 -0.00420 -2.18421 D72 1.97886 -0.00002 -0.00004 -0.02773 -0.02670 1.95216 D73 -1.28947 0.00271 0.00518 0.03043 0.03358 -1.25590 D74 2.97031 0.00270 0.00773 0.02048 0.02593 2.99623 D75 0.80174 0.00476 0.00839 0.05424 0.05942 0.86116 D76 0.85158 0.00003 -0.00072 0.00531 0.00441 0.85599 D77 -1.17183 0.00002 0.00183 -0.00465 -0.00324 -1.17507 D78 2.94280 0.00208 0.00249 0.02912 0.03025 2.97305 D79 2.87412 0.00025 -0.00180 0.01343 0.01155 2.88567 D80 0.85072 0.00023 0.00075 0.00348 0.00390 0.85462 D81 -1.31784 0.00229 0.00141 0.03725 0.03739 -1.28045 D82 -0.29725 0.00070 0.00089 -0.06285 -0.06461 -0.36187 D83 1.78139 0.00223 0.01043 -0.00590 0.00425 1.78564 D84 -2.41120 0.00126 0.00595 -0.02668 -0.02188 -2.43307 D85 1.79878 0.00060 -0.00136 -0.03485 -0.03849 1.76029 D86 -2.40576 0.00213 0.00818 0.02210 0.03037 -2.37539 D87 -0.31516 0.00116 0.00370 0.00132 0.00424 -0.31092 D88 -2.44866 0.00034 -0.00029 -0.03379 -0.03629 -2.48495 D89 -0.37001 0.00187 0.00925 0.02315 0.03257 -0.33744 D90 1.72059 0.00090 0.00477 0.00238 0.00644 1.72703 Item Value Threshold Converged? Maximum Force 0.048644 0.000450 NO RMS Force 0.005322 0.000300 NO Maximum Displacement 0.492758 0.001800 NO RMS Displacement 0.125346 0.001200 NO Predicted change in Energy=-1.184336D-02 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Mar 23 10:10:08 2018, MaxMem= 31457280000 cpu: 1.1 elap: 0.1 (Enter /apps/gaussian/g16-a03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.682213 1.178222 -0.877170 2 6 0 1.303151 1.126450 -0.644807 3 6 0 0.486386 -0.119397 -0.556097 4 6 0 -0.901998 -0.076096 -0.958784 5 1 0 -2.558213 1.223375 -1.504890 6 1 0 0.872733 1.981673 -1.126354 7 6 0 2.720143 1.218250 -0.133752 8 1 0 3.412053 1.250124 -0.975358 9 1 0 2.857311 2.145519 0.416154 10 6 0 3.100117 0.018389 0.753667 11 1 0 4.169887 0.018390 0.930102 12 1 0 2.606562 0.094774 1.717962 13 6 0 2.683390 -1.286019 0.059685 14 1 0 3.055971 -2.137175 0.618924 15 1 0 3.125909 -1.325551 -0.931102 16 6 0 1.147189 -1.389550 -0.046840 17 1 0 0.900172 -2.227661 -0.686986 18 1 0 0.753622 -1.618891 0.942333 19 6 0 -1.865855 -1.236776 -0.743692 20 1 0 -2.493610 -1.298400 -1.624611 21 1 0 -1.374442 -2.188220 -0.626274 22 6 0 -2.805089 -0.946569 0.494707 23 1 0 -2.858575 -1.832090 1.116942 24 1 0 -3.809505 -0.742746 0.142087 25 6 0 -2.313750 0.221759 1.384648 26 1 0 -1.436542 -0.098545 1.933608 27 1 0 -3.084726 0.443597 2.112559 28 6 0 -1.950227 1.531420 0.582837 29 1 0 -2.742652 2.263135 0.672035 30 1 0 -1.050949 1.944820 1.020715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.994841 0.000000 3 C 2.547494 1.492350 0.000000 4 C 1.479429 2.531280 1.446251 0.000000 5 H 1.078632 3.957180 3.460178 2.174834 0.000000 6 H 2.689865 1.071706 2.211097 2.722529 3.534077 7 C 4.464864 1.509130 2.637678 3.933944 5.453540 8 H 5.095719 2.138230 3.257436 4.513332 5.993763 9 H 4.818260 2.139990 3.420000 4.578038 5.819679 10 C 5.184160 2.532314 2.926782 4.354117 6.210456 11 H 6.233660 3.453449 3.974412 5.413025 7.255929 12 H 5.128564 2.888930 3.116466 4.416352 6.191561 13 C 5.099870 2.867294 2.562620 3.918699 6.018252 14 H 5.973319 3.914158 3.472012 4.733152 6.879167 15 H 5.421238 3.068667 2.926178 4.217338 6.255837 16 C 3.910041 2.590780 1.519636 2.599225 4.762698 17 H 4.278426 3.378495 2.152470 2.819738 4.953690 18 H 4.131311 3.218368 2.136631 2.955595 5.003562 19 C 2.425646 3.954391 2.610894 1.523963 2.666669 20 H 2.711216 4.610348 3.378187 2.114375 2.525442 21 H 3.389780 4.261089 2.783457 2.189711 3.716485 22 C 2.767243 4.740626 3.552775 2.547963 2.961080 23 H 3.797669 5.401544 4.113532 3.349679 4.037337 24 H 3.042101 5.500213 4.396670 3.179613 2.853751 25 C 2.535642 4.244894 3.423980 2.751987 3.067968 26 H 3.096928 3.956608 3.145905 2.941458 3.850829 27 H 3.383075 5.227123 4.493499 3.803621 3.737808 28 C 1.525844 3.500796 3.155859 2.461602 2.196165 29 H 2.168318 4.403936 4.196601 3.394051 2.419529 30 H 2.141993 2.997579 3.018398 2.832791 3.028367 6 7 8 9 10 6 H 0.000000 7 C 2.231815 0.000000 8 H 2.646905 1.089979 0.000000 9 H 2.518874 1.086757 1.745216 0.000000 10 C 3.514285 1.539986 2.145694 2.167383 0.000000 11 H 4.353701 2.161760 2.392125 2.551798 1.084222 12 H 3.828405 2.168858 3.039346 2.441953 1.085954 13 C 3.919564 2.511998 2.834482 3.454385 1.535172 14 H 4.977693 3.455166 3.760628 4.292091 2.160222 15 H 4.006576 2.696541 2.591898 3.733038 2.155292 16 C 3.550468 3.046697 3.599949 3.954187 2.537130 17 H 4.232291 3.936073 4.299732 4.916505 3.458320 18 H 4.154241 3.615873 4.356150 4.344325 2.867459 19 C 4.243195 5.237419 5.839062 5.923973 5.336516 20 H 4.726458 5.978245 6.464778 6.682639 6.219318 21 H 4.763180 5.349041 5.903778 6.146193 5.176392 22 C 4.972807 5.967377 6.755694 6.452128 5.989128 23 H 5.787903 6.480039 7.293733 6.998845 6.249980 24 H 5.563700 6.823335 7.574372 7.270738 6.978268 25 C 4.422228 5.351506 6.277896 5.601670 5.454305 26 H 4.361585 4.825553 5.812905 5.076974 4.689052 27 H 5.340198 6.272361 7.238360 6.409534 6.346627 28 C 3.330640 4.735391 5.591166 4.849466 5.274885 29 H 4.047769 5.619895 6.451395 5.607040 6.259673 30 H 2.883022 4.010217 4.938147 3.959833 4.584081 11 12 13 14 15 11 H 0.000000 12 H 1.752296 0.000000 13 C 2.160737 2.159254 0.000000 14 H 2.446242 2.528132 1.084449 0.000000 15 H 2.521933 3.050342 1.085838 1.751058 0.000000 16 C 3.474682 2.729013 1.543366 2.155373 2.168259 17 H 4.283778 3.753565 2.150366 2.522114 2.413980 18 H 3.788365 2.640386 2.147994 2.382021 3.037031 19 C 6.388052 5.275915 4.619899 5.185731 4.996069 20 H 7.256907 6.255037 5.444110 6.044406 5.662216 21 H 6.166929 5.153242 4.213135 4.602356 4.592415 22 C 7.054857 5.645061 5.516146 5.982056 6.111734 23 H 7.270383 5.825955 5.668277 5.943311 6.345480 24 H 8.054253 6.659635 6.516105 7.021863 7.042114 25 C 6.502732 4.933224 5.385195 5.914795 6.111199 26 H 5.696731 4.053463 4.679265 5.105592 5.525220 27 H 7.362636 5.715605 6.362156 6.826382 7.139030 28 C 6.313925 4.910884 5.448124 6.206601 6.018425 29 H 7.272461 5.865991 6.512558 7.279394 7.063195 30 H 5.565652 4.157670 5.030625 5.804387 5.652527 16 17 18 19 20 16 C 0.000000 17 H 1.083160 0.000000 18 H 1.089016 1.745497 0.000000 19 C 3.096349 2.938703 3.138527 0.000000 20 H 3.969016 3.641487 4.151679 1.083463 0.000000 21 H 2.707811 2.275766 2.704315 1.077274 1.743845 22 C 4.013727 4.094698 3.649220 1.581143 2.170787 23 H 4.194803 4.187937 3.622693 2.191313 2.816761 24 H 5.002286 5.007334 4.714886 2.192361 2.271906 25 C 4.077201 4.540993 3.604498 2.618734 3.376222 26 H 3.502075 4.106200 2.844450 2.940717 3.901022 27 H 5.092400 5.554502 4.511785 3.530931 4.165383 28 C 4.303782 4.885480 4.167073 3.070782 3.629872 29 H 5.384214 5.940064 5.231360 3.875879 4.245131 30 H 4.133946 4.912506 3.995330 3.728238 4.426906 21 22 23 24 25 21 H 0.000000 22 C 2.201147 0.000000 23 H 2.316955 1.083598 0.000000 24 H 2.934162 1.083853 1.743927 0.000000 25 C 3.276294 1.548676 2.141681 2.170601 0.000000 26 H 3.305086 2.159282 2.386273 3.042285 1.083257 27 H 4.165662 2.151326 2.494224 2.411530 1.083269 28 C 3.953378 2.622781 3.524707 2.970354 1.578056 29 H 4.834477 3.215205 4.120953 3.233318 2.204312 30 H 4.460856 3.422546 4.188296 3.950269 2.167038 26 27 28 29 30 26 H 0.000000 27 H 1.744263 0.000000 28 C 2.178357 2.193284 0.000000 29 H 2.979098 2.345814 1.082267 0.000000 30 H 2.270990 2.753551 1.082283 1.756349 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 RotChk: IX=0 Diff= 5.99D-02 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 -1.674073 1.157800 -0.926165 2 6 0 1.305144 1.146665 -0.620862 3 6 0 0.502660 -0.109188 -0.543673 4 6 0 -0.875918 -0.086679 -0.980317 5 1 0 -2.534990 1.187435 -1.575311 6 1 0 0.875578 1.993065 -1.118490 7 6 0 2.707923 1.260313 -0.076098 8 1 0 3.419713 1.295857 -0.900809 9 1 0 2.819597 2.192810 0.470729 10 6 0 3.081615 0.071255 0.828365 11 1 0 4.146666 0.086414 1.030783 12 1 0 2.563705 0.147347 1.779826 13 6 0 2.698892 -1.242930 0.133244 14 1 0 3.068694 -2.085522 0.707104 15 1 0 3.165955 -1.283012 -0.846189 16 6 0 1.167221 -1.367275 -0.009941 17 1 0 0.946789 -2.212642 -0.650253 18 1 0 0.752613 -1.595407 0.970881 19 6 0 -1.829628 -1.258493 -0.780939 20 1 0 -2.434828 -1.333992 -1.676442 21 1 0 -1.328949 -2.202639 -0.645191 22 6 0 -2.802511 -0.972687 0.432250 23 1 0 -2.859707 -1.854823 1.058947 24 1 0 -3.800570 -0.784317 0.053922 25 6 0 -2.348229 0.207668 1.326000 26 1 0 -1.480617 -0.097579 1.898293 27 1 0 -3.139563 0.424044 2.033420 28 6 0 -1.982221 1.516811 0.524475 29 1 0 -2.785999 2.238632 0.589430 30 1 0 -1.099337 1.944768 0.981318 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7216003 0.6008575 0.5378745 Leave Link 202 at Fri Mar 23 10:10:08 2018, MaxMem= 31457280000 cpu: 0.3 elap: 0.0 (Enter /apps/gaussian/g16-a03/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 144 symmetry adapted cartesian basis functions of A symmetry. There are 144 symmetry adapted basis functions of A symmetry. 144 basis functions, 234 primitive gaussians, 144 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 709.2488018706 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Fri Mar 23 10:10:08 2018, MaxMem= 31457280000 cpu: 1.0 elap: 0.1 (Enter /apps/gaussian/g16-a03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 6.00D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Leave Link 302 at Fri Mar 23 10:10:08 2018, MaxMem= 31457280000 cpu: 2.5 elap: 0.1 (Enter /apps/gaussian/g16-a03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 23 10:10:08 2018, MaxMem= 31457280000 cpu: 0.6 elap: 0.0 (Enter /apps/gaussian/g16-a03/l401.exe) Initial guess from the checkpoint file: "CAS_S1_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999736 0.021236 0.004667 -0.007464 Ang= 2.63 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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. Harris En= -463.144033701040 Leave Link 401 at Fri Mar 23 10:10:09 2018, MaxMem= 31457280000 cpu: 8.6 elap: 0.4 (Enter /apps/gaussian/g16-a03/l405.exe) Truncation Level= 99999 a= 2 b= 0 c= 2 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 4 no. active ELECTRONS (N)= 4 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 BOTTOM WEIGHT= 6 TOP WEIGHT= 14 Configuration 1 Symmetry 1 1100 Configuration 2 Symmetry 1 1ab0 Configuration 3 Symmetry 1 1010 Configuration 4 Symmetry 1 a1b0 Configuration 5 Symmetry 1 1a0b Configuration 6 Symmetry 1 ab10 Configuration 7 Symmetry 1 10ab Configuration 8 Symmetry 1 a10b Configuration 9 Symmetry 1 0110 Configuration 10 Symmetry 1 abab Configuration 11 Symmetry 1 1001 Configuration 12 Symmetry 1 aabb Configuration 13 Symmetry 1 01ab Configuration 14 Symmetry 1 ab01 Configuration 15 Symmetry 1 a01b Configuration 16 Symmetry 1 0101 Configuration 17 Symmetry 1 0a1b Configuration 18 Symmetry 1 a0b1 Configuration 19 Symmetry 1 0ab1 Configuration 20 Symmetry 1 0011 NO OF BASIS FUNCTIONS = 20 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 20 TERTIARY SPACE = 20 NO. OF ORBITALS = 4 NO. OF ELECTRONS = 4 NO. OF WEIGHTS = 9 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 3693 LenMCI= 1527. Leave Link 405 at Fri Mar 23 10:10:28 2018, MaxMem= 31457280000 cpu: 452.3 elap: 18.9 (Enter /apps/gaussian/g16-a03/l510.exe) Enter MCSCF program. NBasis= 144 NCore= 43 NVal= 4 NVirt= 97 IFrame=0 Acc= 1.00D-08. Memory needed for Incore Integrals: 60912900 Integrals KEPT IN MEMORY IBUJAK length= 229680 Integral file not found: evaluate integrals FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 2ND ORD PT ENERGY CV -0.002436 CU -0.017217 UV -0.003843 TOTAL -462.136692 ITN= 1 MaxIt= 64 E= -462.1131966879 DE=-4.62D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -462.1339209869 DE=-2.07D-02 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -462.1426364850 DE=-8.72D-03 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -462.1444728531 DE=-1.84D-03 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -462.1458940697 DE=-1.42D-03 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -462.1461757790 DE=-2.82D-04 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -462.1462348766 DE=-5.91D-05 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -462.1462535704 DE=-1.87D-05 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -462.1462602453 DE=-6.67D-06 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -462.1462627299 DE=-2.48D-06 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -462.1462636679 DE=-9.38D-07 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -462.1462640248 DE=-3.57D-07 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -462.1462641611 DE=-1.36D-07 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -462.1462642132 DE=-5.22D-08 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -462.1462642332 DE=-2.00D-08 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -462.1462642409 DE=-7.67D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -462.2513241 ( 1) 0.7873657 ( 3)-0.4781453 ( 10)-0.2478400 ( 4)-0.1461628 ( 16)-0.1386012 ( 12) 0.1177152 ( 7)-0.1048198 ( 20) 0.0940770 ( 5)-0.0872510 ( 6)-0.0445656 ( 17)-0.0402203 ( 18)-0.0379846 ( 14)-0.0349237 ( 11)-0.0267844 ( 2)-0.0239445 ( 9)-0.0196306 ( 15)-0.0102881 ( 13)-0.0071691 ( 8)-0.0044042 ( 19)-0.0027526 ( ( 2) EIGENVALUE -462.1462642 2.8588 eV ( 4) 0.5673829 ( 3)-0.4248289 ( 5)-0.4081384 ( 10) 0.2982851 ( 11) 0.2373930 ( 9) 0.1959798 ( 6) 0.1938978 ( 18) 0.1823463 ( 7) 0.1497290 ( 17)-0.1186472 ( 16)-0.1058383 ( 1)-0.0896835 ( 2) 0.0844255 ( 12) 0.0811703 ( 14)-0.0524373 ( 13)-0.0512861 ( 8) 0.0279355 ( 19)-0.0204667 ( 15) 0.0149818 ( 20) 0.0132367 ( Final one electron symbolic density matrix: 1 2 3 4 1 0.137409D+01 2 0.165919D-04 0.109008D+01 3 -0.253636D-05 -0.852581D-05 0.102525D+01 4 -0.663126D-05 0.666412D-05 -0.132030D-05 0.510573D+00 MCSCF converged. Leave Link 510 at Fri Mar 23 10:11:33 2018, MaxMem= 31457280000 cpu: 1471.3 elap: 61.3 (Enter /apps/gaussian/g16-a03/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. Leave Link 701 at Fri Mar 23 10:11:37 2018, MaxMem= 31457280000 cpu: 2.8 elap: 0.1 (Enter /apps/gaussian/g16-a03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 23 10:11:37 2018, MaxMem= 31457280000 cpu: 0.5 elap: 0.0 (Enter /apps/gaussian/g16-a03/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 300000000 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 300000000 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Mar 23 10:11:38 2018, MaxMem= 31457280000 cpu: 15.8 elap: 0.7 (Enter /apps/gaussian/g16-a03/l716.exe) Dipole =-4.76510005D-02-2.45776915D-01 3.20553721D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004388415 -0.001801430 0.008270777 2 6 0.001642492 0.003660875 0.004203905 3 6 0.017082537 -0.001038716 0.000578864 4 6 -0.014819876 -0.006180401 -0.003082771 5 1 0.002890262 0.002071175 -0.004844844 6 1 -0.000245391 -0.000633266 -0.000961854 7 6 0.000198345 -0.000373861 -0.000581867 8 1 -0.000336295 -0.000069663 -0.000279553 9 1 -0.000229841 0.000368453 -0.000559402 10 6 -0.000023851 -0.000192418 -0.000359772 11 1 0.000169891 0.000866727 0.000451717 12 1 -0.000639193 -0.000329943 -0.000554801 13 6 -0.000243052 0.000133990 0.000445979 14 1 -0.000414438 -0.000960875 -0.000678763 15 1 -0.000243255 0.000857568 0.000086886 16 6 -0.001820391 0.001766927 0.000210303 17 1 -0.002141892 -0.001029442 -0.001008683 18 1 -0.000398895 -0.000516103 0.000644728 19 6 -0.002143573 0.003914264 0.001745237 20 1 -0.000458491 -0.002804458 -0.001602439 21 1 0.003241488 -0.000846683 0.000532901 22 6 0.002570707 -0.000658450 -0.000423170 23 1 -0.001549316 -0.001318783 -0.001042259 24 1 0.000612045 0.001722511 -0.000007057 25 6 0.001290423 0.002388088 -0.002407899 26 1 0.000387936 -0.001142044 -0.000883269 27 1 0.000673501 0.001075386 0.001221448 28 6 -0.000513219 -0.002192966 0.000981932 29 1 -0.000218663 0.000164340 -0.000758262 30 1 0.000068421 0.003099198 0.000661988 ------------------------------------------------------------------- Cartesian Forces: Max 0.017082537 RMS 0.003052671 Leave Link 716 at Fri Mar 23 10:11:39 2018, MaxMem= 31457280000 cpu: 0.7 elap: 0.1 (Enter /apps/gaussian/g16-a03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012243529 RMS 0.001466797 Search for a local minimum. Step number 3 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .14668D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.41D-02 DEPred=-1.18D-02 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 7.29D-01 DXNew= 8.4853D-01 2.1869D+00 Trust test= 1.19D+00 RLast= 7.29D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00353 0.00378 0.00412 0.00567 0.01127 Eigenvalues --- 0.01155 0.01203 0.01484 0.01640 0.01839 Eigenvalues --- 0.02544 0.02968 0.03022 0.03090 0.03879 Eigenvalues --- 0.04032 0.04240 0.04345 0.04784 0.04850 Eigenvalues --- 0.04861 0.05177 0.05239 0.05750 0.05864 Eigenvalues --- 0.06029 0.06506 0.07232 0.07336 0.07754 Eigenvalues --- 0.07981 0.08396 0.08445 0.08479 0.08762 Eigenvalues --- 0.09031 0.09297 0.09349 0.09422 0.10312 Eigenvalues --- 0.11818 0.12114 0.12325 0.12567 0.16004 Eigenvalues --- 0.17381 0.18320 0.19017 0.19391 0.21496 Eigenvalues --- 0.21793 0.22236 0.22645 0.23262 0.24785 Eigenvalues --- 0.25922 0.27683 0.27688 0.28205 0.29519 Eigenvalues --- 0.29607 0.29985 0.30822 0.35015 0.35183 Eigenvalues --- 0.35231 0.35336 0.35340 0.35434 0.35455 Eigenvalues --- 0.35457 0.35488 0.35522 0.35539 0.35611 Eigenvalues --- 0.35658 0.35679 0.35802 0.35847 0.36166 Eigenvalues --- 0.36303 0.36781 0.50744 0.57349 RFO step: Lambda=-4.15291617D-03 EMin= 3.52982759D-03 Quartic linear search produced a step of 0.10923. Iteration 1 RMS(Cart)= 0.06019973 RMS(Int)= 0.00139257 Iteration 2 RMS(Cart)= 0.00192051 RMS(Int)= 0.00023955 Iteration 3 RMS(Cart)= 0.00000228 RMS(Int)= 0.00023954 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023954 ITry= 1 IFail=0 DXMaxC= 2.34D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79572 0.00151 0.00977 0.00312 0.01304 2.80876 R2 2.03832 0.00056 -0.00048 0.00172 0.00125 2.03957 R3 2.88343 -0.00154 0.00173 -0.00475 -0.00284 2.88058 R4 2.82013 0.00152 0.01075 0.00211 0.01289 2.83302 R5 2.02523 0.00003 -0.00031 0.00011 -0.00019 2.02504 R6 2.85184 -0.00175 0.00004 -0.00535 -0.00524 2.84660 R7 2.73302 0.01224 0.00087 0.03610 0.03697 2.76999 R8 2.87170 -0.00374 -0.00049 -0.01269 -0.01321 2.85848 R9 2.87987 -0.00269 0.00039 -0.00844 -0.00777 2.87210 R10 2.05976 0.00000 0.00009 0.00000 0.00009 2.05986 R11 2.05367 0.00000 -0.00006 0.00002 -0.00003 2.05364 R12 2.91015 0.00066 -0.00030 0.00157 0.00129 2.91144 R13 2.04888 0.00024 0.00003 0.00072 0.00075 2.04963 R14 2.05216 -0.00023 0.00002 -0.00068 -0.00066 2.05150 R15 2.90105 0.00100 -0.00120 0.00322 0.00200 2.90306 R16 2.04931 0.00026 0.00000 0.00079 0.00079 2.05010 R17 2.05194 -0.00021 0.00001 -0.00063 -0.00062 2.05132 R18 2.91654 -0.00037 -0.00034 -0.00222 -0.00263 2.91391 R19 2.04688 0.00188 -0.00014 0.00566 0.00552 2.05239 R20 2.05794 0.00084 0.00031 0.00250 0.00281 2.06076 R21 2.04745 0.00173 0.00019 0.00513 0.00533 2.05277 R22 2.03575 0.00228 -0.00024 0.00677 0.00652 2.04228 R23 2.98793 -0.00135 -0.00624 -0.00689 -0.01321 2.97472 R24 2.04770 0.00056 -0.00002 0.00166 0.00164 2.04935 R25 2.04818 -0.00024 -0.00000 -0.00072 -0.00072 2.04746 R26 2.92657 0.00153 -0.00411 0.00526 0.00080 2.92737 R27 2.04706 0.00020 0.00022 0.00057 0.00079 2.04785 R28 2.04708 0.00056 -0.00012 0.00170 0.00157 2.04865 R29 2.98209 -0.00236 -0.00623 -0.01196 -0.01836 2.96373 R30 2.04519 0.00021 0.00020 0.00059 0.00079 2.04598 R31 2.04522 0.00151 0.00061 0.00436 0.00497 2.05019 A1 2.01716 -0.00250 -0.00060 0.00506 0.00275 2.01991 A2 1.91949 0.00128 -0.00350 0.01866 0.01401 1.93350 A3 1.98724 0.00367 0.00722 0.03822 0.04490 2.03214 A4 2.06359 -0.00013 -0.00228 -0.00204 -0.00462 2.05898 A5 2.14664 -0.00115 -0.00160 -0.00505 -0.00689 2.13975 A6 2.07227 0.00125 0.00382 0.00562 0.00910 2.08137 A7 2.07585 0.00344 -0.00129 0.01478 0.01340 2.08925 A8 2.07111 0.00282 -0.00253 0.01267 0.01000 2.08110 A9 2.13622 -0.00625 0.00390 -0.02742 -0.02360 2.11263 A10 2.11332 0.00009 -0.00277 -0.00220 -0.00500 2.10832 A11 1.88010 0.00123 0.00057 0.01187 0.01225 1.89235 A12 2.14726 -0.00142 0.00255 -0.01360 -0.01085 2.13641 A13 1.91382 0.00010 0.00036 -0.00154 -0.00114 1.91268 A14 1.91960 -0.00026 0.00120 -0.00270 -0.00155 1.91805 A15 1.95997 -0.00075 0.00067 -0.00633 -0.00564 1.95433 A16 1.86046 -0.00016 -0.00010 0.00062 0.00049 1.86095 A17 1.88714 0.00029 -0.00160 0.00253 0.00083 1.88797 A18 1.91991 0.00082 -0.00059 0.00785 0.00732 1.92722 A19 1.91476 -0.00083 0.00012 -0.00316 -0.00298 1.91178 A20 1.92277 0.00018 0.00087 -0.00157 -0.00067 1.92210 A21 1.91192 0.00053 -0.00075 -0.00008 -0.00106 1.91086 A22 1.87961 0.00018 -0.00042 0.00159 0.00115 1.88076 A23 1.91920 0.00057 -0.00085 0.00955 0.00871 1.92791 A24 1.91538 -0.00063 0.00105 -0.00626 -0.00510 1.91028 A25 1.91826 0.00106 -0.00097 0.01312 0.01221 1.93047 A26 1.91006 -0.00071 0.00101 -0.00581 -0.00487 1.90519 A27 1.93734 0.00008 -0.00028 -0.00504 -0.00534 1.93200 A28 1.87754 0.00007 -0.00038 0.00177 0.00139 1.87893 A29 1.90172 -0.00086 -0.00017 -0.00301 -0.00316 1.89856 A30 1.91795 0.00036 0.00079 -0.00075 0.00001 1.91796 A31 1.98219 -0.00163 0.00132 -0.01067 -0.00945 1.97274 A32 1.92785 -0.00067 0.00167 -0.01041 -0.00862 1.91923 A33 1.89997 0.00074 -0.00069 0.00600 0.00531 1.90528 A34 1.89620 0.00169 -0.00055 0.01438 0.01377 1.90997 A35 1.88720 0.00053 -0.00162 0.00488 0.00332 1.89052 A36 1.86654 -0.00059 -0.00025 -0.00359 -0.00389 1.86264 A37 1.87027 0.00136 -0.00521 0.02218 0.01694 1.88721 A38 1.98181 -0.00100 -0.00075 -0.02330 -0.02415 1.95765 A39 1.92459 -0.00190 0.00852 -0.01403 -0.00597 1.91861 A40 1.87831 -0.00070 -0.00212 -0.00263 -0.00480 1.87351 A41 1.87872 0.00069 0.00053 0.01807 0.01855 1.89726 A42 1.92592 0.00168 -0.00106 0.00295 0.00179 1.92771 A43 1.90613 -0.00093 -0.00094 -0.00188 -0.00249 1.90363 A44 1.90730 0.00019 0.00208 0.00100 0.00317 1.91046 A45 1.98240 0.00085 -0.00275 -0.00378 -0.00738 1.97503 A46 1.87000 0.00007 -0.00018 -0.00032 -0.00058 1.86941 A47 1.87778 0.00083 -0.00025 0.01722 0.01718 1.89496 A48 1.91675 -0.00105 0.00216 -0.01182 -0.00941 1.90735 A49 1.90187 -0.00122 0.00247 -0.00579 -0.00312 1.89875 A50 1.89107 0.00069 0.00009 0.01025 0.01052 1.90159 A51 1.99019 0.00118 -0.00322 -0.00622 -0.01021 1.97997 A52 1.87168 0.00018 -0.00044 0.00112 0.00059 1.87227 A53 1.89267 0.00044 0.00243 0.00914 0.01173 1.90440 A54 1.91284 -0.00133 -0.00112 -0.00817 -0.00897 1.90387 A55 1.91191 -0.00202 0.01029 -0.01552 -0.00576 1.90615 A56 1.94332 0.00013 0.00118 -0.00359 -0.00259 1.94073 A57 1.90668 0.00057 -0.00873 0.00663 -0.00192 1.90475 A58 1.92897 0.00163 -0.00058 0.00791 0.00742 1.93639 A59 1.87847 0.00079 0.00009 0.01459 0.01483 1.89330 A60 1.89314 -0.00105 -0.00213 -0.00922 -0.01156 1.88158 D1 2.77099 -0.00240 -0.02607 -0.07843 -0.10413 2.66687 D2 -0.90454 -0.00298 -0.02449 -0.08904 -0.11314 -1.01768 D3 -1.23230 0.00180 -0.01962 -0.00201 -0.02167 -1.25397 D4 1.37536 0.00122 -0.01804 -0.01262 -0.03069 1.34467 D5 -0.71559 0.00097 0.01031 0.04261 0.05306 -0.66253 D6 -2.85457 0.00021 0.00385 0.04572 0.04937 -2.80520 D7 1.33806 0.00108 0.01185 0.05511 0.06651 1.40457 D8 1.58011 0.00185 0.01263 0.10028 0.11376 1.69388 D9 -0.55887 0.00109 0.00617 0.10339 0.11008 -0.44880 D10 -2.64943 0.00196 0.01417 0.11278 0.12722 -2.52221 D11 -0.14012 -0.00058 -0.00631 -0.02842 -0.03468 -0.17480 D12 2.99977 -0.00018 -0.00195 -0.01002 -0.01160 2.98817 D13 3.04183 0.00008 -0.00403 0.01434 0.01005 3.05189 D14 -0.10146 0.00048 0.00033 0.03275 0.03313 -0.06833 D15 1.87233 -0.00030 -0.00259 -0.02506 -0.02764 1.84470 D16 -2.37036 -0.00059 -0.00181 -0.02680 -0.02861 -2.39897 D17 -0.22611 -0.00025 -0.00126 -0.02307 -0.02425 -0.25036 D18 -1.22871 0.00040 -0.00023 0.01808 0.01795 -1.21076 D19 0.81178 0.00011 0.00054 0.01634 0.01698 0.82877 D20 2.95603 0.00045 0.00110 0.02006 0.02134 2.97737 D21 -0.47737 0.00110 0.02473 0.05866 0.08338 -0.39399 D22 -3.00241 0.00086 0.02388 0.06242 0.08632 -2.91610 D23 2.66600 0.00067 0.02036 0.03949 0.05984 2.72584 D24 0.14095 0.00043 0.01951 0.04325 0.06278 0.20372 D25 -0.19819 -0.00041 -0.00062 -0.02901 -0.02960 -0.22779 D26 -2.33352 -0.00094 -0.00205 -0.03229 -0.03437 -2.36788 D27 1.90521 -0.00028 -0.00230 -0.02552 -0.02783 1.87738 D28 2.94164 0.00002 0.00376 -0.00988 -0.00616 2.93548 D29 0.80631 -0.00051 0.00233 -0.01317 -0.01093 0.79538 D30 -1.23814 0.00015 0.00208 -0.00640 -0.00440 -1.24254 D31 1.23224 0.00094 0.00960 0.05048 0.06011 1.29235 D32 -2.97935 0.00038 0.00274 0.04823 0.05098 -2.92837 D33 -0.80775 0.00036 0.00717 0.02377 0.03134 -0.77642 D34 -2.45604 0.00093 0.00917 0.04413 0.05329 -2.40275 D35 -0.38444 0.00037 0.00230 0.04189 0.04416 -0.34029 D36 1.78715 0.00035 0.00674 0.01743 0.02451 1.81166 D37 2.94115 0.00043 0.00125 0.02221 0.02347 2.96462 D38 -1.27573 0.00024 0.00133 0.02128 0.02266 -1.25307 D39 0.83287 -0.00008 0.00270 0.01247 0.01526 0.84813 D40 0.82731 0.00058 0.00145 0.02642 0.02787 0.85518 D41 2.89362 0.00040 0.00153 0.02548 0.02705 2.92068 D42 -1.28097 0.00007 0.00290 0.01668 0.01966 -1.26131 D43 -1.19797 0.00016 0.00282 0.02000 0.02281 -1.17516 D44 0.86834 -0.00002 0.00290 0.01906 0.02199 0.89033 D45 2.97694 -0.00035 0.00427 0.01026 0.01460 2.99154 D46 3.02022 -0.00022 -0.00224 -0.01572 -0.01799 3.00224 D47 0.96199 -0.00051 -0.00181 -0.02216 -0.02399 0.93800 D48 -1.15793 -0.00054 -0.00329 -0.01409 -0.01737 -1.17530 D49 0.91464 0.00012 -0.00137 -0.01776 -0.01911 0.89553 D50 -1.14360 -0.00017 -0.00093 -0.02420 -0.02511 -1.16871 D51 3.01967 -0.00020 -0.00241 -0.01612 -0.01849 3.00118 D52 -1.14989 -0.00006 -0.00098 -0.02167 -0.02266 -1.17255 D53 3.07506 -0.00035 -0.00055 -0.02811 -0.02867 3.04639 D54 0.95514 -0.00038 -0.00203 -0.02003 -0.02205 0.93310 D55 0.81966 -0.00010 0.00241 0.01746 0.01977 0.83944 D56 2.97241 -0.00084 0.00504 0.00735 0.01228 2.98469 D57 -1.29092 -0.00036 0.00357 0.01329 0.01681 -1.27411 D58 2.93445 0.00071 0.00091 0.02863 0.02951 2.96396 D59 -1.19599 -0.00003 0.00354 0.01852 0.02201 -1.17398 D60 0.82386 0.00045 0.00207 0.02445 0.02654 0.85041 D61 -1.29562 0.00050 0.00080 0.02856 0.02933 -1.26629 D62 0.85712 -0.00024 0.00344 0.01845 0.02184 0.87896 D63 2.87698 0.00024 0.00196 0.02438 0.02637 2.90335 D64 -2.34711 -0.00024 -0.00425 -0.05411 -0.05835 -2.40546 D65 1.89561 0.00010 -0.00469 -0.05323 -0.05802 1.83759 D66 -0.25121 0.00072 -0.00715 -0.03600 -0.04309 -0.29430 D67 1.90134 -0.00123 -0.00284 -0.08337 -0.08618 1.81516 D68 -0.13913 -0.00089 -0.00328 -0.08249 -0.08585 -0.22498 D69 -2.28594 -0.00027 -0.00574 -0.06526 -0.07093 -2.35687 D70 -0.14374 -0.00171 -0.00002 -0.09232 -0.09231 -0.23606 D71 -2.18421 -0.00137 -0.00046 -0.09144 -0.09199 -2.27620 D72 1.95216 -0.00075 -0.00292 -0.07421 -0.07706 1.87510 D73 -1.25590 0.00016 0.00367 0.06079 0.06441 -1.19148 D74 2.99623 0.00022 0.00283 0.05696 0.05963 3.05586 D75 0.86116 0.00063 0.00649 0.06411 0.07034 0.93150 D76 0.85599 0.00010 0.00048 0.06807 0.06858 0.92457 D77 -1.17507 0.00017 -0.00035 0.06425 0.06380 -1.11127 D78 2.97305 0.00057 0.00330 0.07140 0.07451 3.04756 D79 2.88567 0.00009 0.00126 0.07103 0.07240 2.95807 D80 0.85462 0.00016 0.00043 0.06721 0.06761 0.92223 D81 -1.28045 0.00056 0.00408 0.07435 0.07833 -1.20213 D82 -0.36187 0.00001 -0.00706 -0.05730 -0.06416 -0.42602 D83 1.78564 -0.00012 0.00046 -0.06706 -0.06640 1.71925 D84 -2.43307 -0.00000 -0.00239 -0.06504 -0.06720 -2.50027 D85 1.76029 -0.00045 -0.00420 -0.06221 -0.06648 1.69381 D86 -2.37539 -0.00057 0.00332 -0.07197 -0.06872 -2.44411 D87 -0.31092 -0.00046 0.00046 -0.06995 -0.06952 -0.38044 D88 -2.48495 -0.00071 -0.00396 -0.06020 -0.06416 -2.54911 D89 -0.33744 -0.00084 0.00356 -0.06996 -0.06639 -0.40384 D90 1.72703 -0.00072 0.00070 -0.06794 -0.06720 1.65983 Item Value Threshold Converged? Maximum Force 0.012244 0.000450 NO RMS Force 0.001467 0.000300 NO Maximum Displacement 0.234472 0.001800 NO RMS Displacement 0.060136 0.001200 NO Predicted change in Energy=-2.590015D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Mar 23 10:11:39 2018, MaxMem= 31457280000 cpu: 1.2 elap: 0.1 (Enter /apps/gaussian/g16-a03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.700314 1.157296 -0.900980 2 6 0 1.294730 1.143941 -0.578163 3 6 0 0.496369 -0.124758 -0.554956 4 6 0 -0.913971 -0.102884 -0.953804 5 1 0 -2.524509 1.224768 -1.594538 6 1 0 0.856730 2.004986 -1.041944 7 6 0 2.712895 1.219688 -0.075992 8 1 0 3.397289 1.282720 -0.922039 9 1 0 2.851667 2.127853 0.504508 10 6 0 3.095180 -0.016535 0.760235 11 1 0 4.163150 -0.010335 0.949432 12 1 0 2.588684 0.010513 1.720062 13 6 0 2.691097 -1.291418 0.004325 14 1 0 3.075390 -2.172029 0.508090 15 1 0 3.122688 -1.267119 -0.991401 16 6 0 1.156288 -1.404621 -0.091762 17 1 0 0.895233 -2.219538 -0.760590 18 1 0 0.769927 -1.670661 0.892691 19 6 0 -1.853937 -1.267125 -0.687428 20 1 0 -2.463616 -1.418888 -1.573581 21 1 0 -1.319855 -2.188220 -0.502197 22 6 0 -2.799851 -0.926703 0.523904 23 1 0 -2.887724 -1.799811 1.161109 24 1 0 -3.792867 -0.700748 0.154075 25 6 0 -2.290558 0.259670 1.379970 26 1 0 -1.387104 -0.044335 1.895437 27 1 0 -3.031004 0.490805 2.137328 28 6 0 -1.993667 1.551666 0.541944 29 1 0 -2.821347 2.247448 0.597047 30 1 0 -1.120746 2.040586 0.961466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.012421 0.000000 3 C 2.566868 1.499172 0.000000 4 C 1.486331 2.563989 1.465816 0.000000 5 H 1.079292 3.952991 3.468091 2.183353 0.000000 6 H 2.697577 1.071604 2.214233 2.754318 3.513812 7 C 4.490090 1.506355 2.636272 3.959028 5.453109 8 H 5.099190 2.135009 3.245163 4.528562 5.960143 9 H 4.861883 2.136425 3.426974 4.613338 5.841645 10 C 5.209057 2.525793 2.914662 4.361041 6.218254 11 H 6.258402 3.448729 3.965042 5.422917 7.260994 12 H 5.155626 2.870682 3.093831 4.408062 6.213351 13 C 5.108842 2.867073 2.547689 3.914989 6.007503 14 H 5.989760 3.917442 3.460164 4.725833 6.878818 15 H 5.398826 3.053753 2.897072 4.201366 6.201944 16 C 3.921534 2.598254 1.512644 2.592992 4.766580 17 H 4.261406 3.392030 2.142307 2.791196 4.924768 18 H 4.161332 3.218822 2.135493 2.950082 5.042135 19 C 2.438651 3.967277 2.616580 1.519852 2.735333 20 H 2.769792 4.656621 3.387312 2.125415 2.644440 21 H 3.390612 4.236168 2.749423 2.171938 3.780593 22 C 2.753602 4.718868 3.559792 2.533543 3.031903 23 H 3.795607 5.402191 4.147621 3.353821 4.107748 24 H 2.990693 5.461016 4.385434 3.142114 2.893785 25 C 2.521280 4.179774 3.414481 2.733667 3.135896 26 H 3.059732 3.837047 3.091660 2.888850 3.883843 27 H 3.383232 5.149024 4.479918 3.793335 3.836934 28 C 1.524340 3.497775 3.195914 2.478011 2.225581 29 H 2.165463 4.420513 4.238126 3.401071 2.436602 30 H 2.141216 3.001492 3.098921 2.881923 3.028080 6 7 8 9 10 6 H 0.000000 7 C 2.234973 0.000000 8 H 2.643953 1.090029 0.000000 9 H 2.527129 1.086739 1.745563 0.000000 10 C 3.513553 1.540670 2.146946 2.173268 0.000000 11 H 4.354252 2.160484 2.400195 2.547507 1.084617 12 H 3.821814 2.168719 3.041883 2.455577 1.085605 13 C 3.914826 2.512485 2.825429 3.459391 1.536233 14 H 4.977199 3.460679 3.752889 4.305700 2.170282 15 H 3.980427 2.681439 2.565521 3.719817 2.152428 16 C 3.552183 3.051274 3.596283 3.963360 2.532190 17 H 4.234058 3.949791 4.307222 4.932334 3.464953 18 H 4.154603 3.614912 4.349567 4.348912 2.856655 19 C 4.263814 5.235843 5.842271 5.923622 5.305984 20 H 4.798984 6.000093 6.486402 6.719379 6.189790 21 H 4.755189 5.297033 5.871554 6.086340 5.079614 22 C 4.941382 5.946195 6.736234 6.424199 5.969560 23 H 5.775020 6.481876 7.303622 6.985576 6.255870 24 H 5.510917 6.787189 7.535948 7.230049 6.948436 25 C 4.337881 5.298679 6.220730 5.540669 5.428308 26 H 4.226430 4.721681 5.708736 4.961880 4.623886 27 H 5.245473 6.198582 7.163086 6.320746 6.299516 28 C 3.292257 4.758547 5.592672 4.879615 5.329471 29 H 4.034021 5.668959 6.473775 5.675028 6.336998 30 H 2.815196 4.055489 4.953240 3.999560 4.695345 11 12 13 14 15 11 H 0.000000 12 H 1.753068 0.000000 13 C 2.168258 2.156216 0.000000 14 H 2.459863 2.543472 1.084866 0.000000 15 H 2.535528 3.044592 1.085510 1.752019 0.000000 16 C 3.474095 2.708703 1.541974 2.152136 2.166792 17 H 4.299307 3.740928 2.161395 2.522873 2.433502 18 H 3.778077 2.611277 2.150328 2.390491 3.041075 19 C 6.361145 5.212030 4.597439 5.152318 4.985900 20 H 7.229360 6.198146 5.392318 5.964994 5.618608 21 H 6.075669 5.004951 4.141081 4.509891 4.563325 22 C 7.035921 5.598703 5.527521 6.005792 6.122785 23 H 7.277489 5.794890 5.720127 6.010300 6.406412 24 H 8.025426 6.609266 6.512534 7.032989 7.032623 25 C 6.473686 4.897422 5.395846 5.955395 6.103910 26 H 5.630399 3.980032 4.665109 5.134751 5.492473 27 H 7.308768 5.655589 6.361482 6.858071 7.123705 28 C 6.364926 4.976048 5.506285 6.289863 6.039353 29 H 7.348806 5.960996 6.577380 7.369613 7.085683 30 H 5.667978 4.296106 5.152525 5.963155 5.723752 16 17 18 19 20 16 C 0.000000 17 H 1.086080 0.000000 18 H 1.090505 1.746513 0.000000 19 C 3.071674 2.910392 3.089382 0.000000 20 H 3.911483 3.547373 4.074517 1.086281 0.000000 21 H 2.629404 2.230328 2.565301 1.080727 1.745831 22 C 4.032181 4.120072 3.665077 1.574155 2.180537 23 H 4.252046 4.263785 3.669760 2.183932 2.793474 24 H 5.004998 5.012147 4.722856 2.188232 2.295088 25 C 4.100806 4.569215 3.651052 2.606890 3.401613 26 H 3.502597 4.122505 2.881531 2.895573 3.883602 27 H 5.108317 5.582045 4.546222 3.529172 4.211853 28 C 4.366169 4.925882 4.259562 3.078386 3.677022 29 H 5.443680 5.967421 5.323179 3.864969 4.275701 30 H 4.261880 5.017798 4.165660 3.767940 4.494188 21 22 23 24 25 21 H 0.000000 22 C 2.198794 0.000000 23 H 2.318547 1.084467 0.000000 24 H 2.959570 1.083471 1.743944 0.000000 25 C 3.236816 1.549100 2.155451 2.163829 0.000000 26 H 3.217050 2.157668 2.423385 3.041532 1.083676 27 H 4.131864 2.160070 2.494084 2.435883 1.084101 28 C 3.940939 2.606257 3.523507 2.908769 1.568339 29 H 4.810194 3.175067 4.086916 3.135592 2.201357 30 H 4.479369 3.437391 4.232105 3.912419 2.171467 26 27 28 29 30 26 H 0.000000 27 H 1.745650 0.000000 28 C 2.178779 2.178703 0.000000 29 H 2.999190 2.345681 1.082684 0.000000 30 H 2.300030 2.726455 1.084911 1.751468 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 RotChk: IX=0 Diff= 3.51D-02 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 -1.700868 1.100541 -0.978083 2 6 0 1.285046 1.166023 -0.584751 3 6 0 0.515088 -0.119635 -0.542741 4 6 0 -0.885340 -0.142070 -0.975079 5 1 0 -2.509375 1.128695 -1.692503 6 1 0 0.839127 2.002835 -1.083988 7 6 0 2.688603 1.289198 -0.051871 8 1 0 3.391647 1.343459 -0.883104 9 1 0 2.792853 2.216827 0.504579 10 6 0 3.078275 0.087003 0.829348 11 1 0 4.140953 0.123461 1.043312 12 1 0 2.548258 0.130191 1.775792 13 6 0 2.721342 -1.218343 0.102243 14 1 0 3.113057 -2.074790 0.640753 15 1 0 3.176208 -1.213000 -0.883354 16 6 0 1.192237 -1.369847 -0.026474 17 1 0 0.965807 -2.209696 -0.676823 18 1 0 0.788285 -1.616042 0.956079 19 6 0 -1.805050 -1.319556 -0.696493 20 1 0 -2.389575 -1.511112 -1.591839 21 1 0 -1.255021 -2.222246 -0.471572 22 6 0 -2.787368 -0.966088 0.481673 23 1 0 -2.870954 -1.822106 1.142215 24 1 0 -3.775989 -0.774064 0.082092 25 6 0 -2.325711 0.256159 1.313956 26 1 0 -1.428367 -0.011703 1.859278 27 1 0 -3.089249 0.491984 2.046535 28 6 0 -2.037788 1.529784 0.445240 29 1 0 -2.881995 2.207496 0.460257 30 1 0 -1.186472 2.050800 0.870487 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7189707 0.6022285 0.5361547 Leave Link 202 at Fri Mar 23 10:11:39 2018, MaxMem= 31457280000 cpu: 0.3 elap: 0.0 (Enter /apps/gaussian/g16-a03/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 144 symmetry adapted cartesian basis functions of A symmetry. There are 144 symmetry adapted basis functions of A symmetry. 144 basis functions, 234 primitive gaussians, 144 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 709.0772272757 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Fri Mar 23 10:11:39 2018, MaxMem= 31457280000 cpu: 1.0 elap: 0.1 (Enter /apps/gaussian/g16-a03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 6.27D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Leave Link 302 at Fri Mar 23 10:11:39 2018, MaxMem= 31457280000 cpu: 2.8 elap: 0.1 (Enter /apps/gaussian/g16-a03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 23 10:11:39 2018, MaxMem= 31457280000 cpu: 0.6 elap: 0.0 (Enter /apps/gaussian/g16-a03/l401.exe) Initial guess from the checkpoint file: "CAS_S1_opt.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999921 0.011661 -0.000319 -0.004584 Ang= 1.44 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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. Harris En= -463.138412913364 Leave Link 401 at Fri Mar 23 10:11:39 2018, MaxMem= 31457280000 cpu: 8.2 elap: 0.4 (Enter /apps/gaussian/g16-a03/l405.exe) Truncation Level= 99999 a= 2 b= 0 c= 2 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 4 no. active ELECTRONS (N)= 4 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 BOTTOM WEIGHT= 6 TOP WEIGHT= 14 Configuration 1 Symmetry 1 1100 Configuration 2 Symmetry 1 1ab0 Configuration 3 Symmetry 1 1010 Configuration 4 Symmetry 1 a1b0 Configuration 5 Symmetry 1 1a0b Configuration 6 Symmetry 1 ab10 Configuration 7 Symmetry 1 10ab Configuration 8 Symmetry 1 a10b Configuration 9 Symmetry 1 0110 Configuration 10 Symmetry 1 abab Configuration 11 Symmetry 1 1001 Configuration 12 Symmetry 1 aabb Configuration 13 Symmetry 1 01ab Configuration 14 Symmetry 1 ab01 Configuration 15 Symmetry 1 a01b Configuration 16 Symmetry 1 0101 Configuration 17 Symmetry 1 0a1b Configuration 18 Symmetry 1 a0b1 Configuration 19 Symmetry 1 0ab1 Configuration 20 Symmetry 1 0011 NO OF BASIS FUNCTIONS = 20 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 20 TERTIARY SPACE = 20 NO. OF ORBITALS = 4 NO. OF ELECTRONS = 4 NO. OF WEIGHTS = 9 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 3693 LenMCI= 1527. Leave Link 405 at Fri Mar 23 10:12:02 2018, MaxMem= 31457280000 cpu: 531.3 elap: 22.2 (Enter /apps/gaussian/g16-a03/l510.exe) Enter MCSCF program. NBasis= 144 NCore= 43 NVal= 4 NVirt= 97 IFrame=0 Acc= 1.00D-08. Memory needed for Incore Integrals: 60912900 Integrals KEPT IN MEMORY IBUJAK length= 229680 Integral file not found: evaluate integrals FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 2ND ORD PT ENERGY CV -0.000369 CU -0.004462 UV -0.000517 TOTAL -462.146958 ITN= 1 MaxIt= 64 E= -462.1416100558 DE=-4.62D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -462.1481384120 DE=-6.53D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -462.1490835403 DE=-9.45D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -462.1492479473 DE=-1.64D-04 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -462.1492782492 DE=-3.03D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -462.1492853225 DE=-7.07D-06 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -462.1492874480 DE=-2.13D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -462.1492881618 DE=-7.14D-07 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -462.1492884166 DE=-2.55D-07 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -462.1492885099 DE=-9.33D-08 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -462.1492885446 DE=-3.48D-08 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -462.1492885578 DE=-1.31D-08 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -462.1492885627 DE=-4.99D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -462.2496576 ( 1) 0.7618379 ( 3)-0.4930028 ( 10)-0.2513276 ( 4)-0.1561955 ( 16)-0.1397247 ( 2)-0.1274829 ( 12) 0.1182058 ( 7)-0.1091427 ( 5)-0.1006861 ( 20) 0.0985898 ( 17)-0.0443784 ( 14)-0.0406184 ( 18)-0.0400778 ( 6)-0.0312193 ( 11)-0.0249698 ( 19) 0.0165287 ( 9)-0.0139823 ( 15)-0.0113393 ( 13)-0.0055739 ( 8)-0.0043946 ( ( 2) EIGENVALUE -462.1492886 2.7312 eV ( 4) 0.5778205 ( 3)-0.4099760 ( 5)-0.3903127 ( 10) 0.2931682 ( 11) 0.2329405 ( 7) 0.2033692 ( 6) 0.1980179 ( 18) 0.1946241 ( 9) 0.1840879 ( 17)-0.1189020 ( 16)-0.1056902 ( 12) 0.0760127 ( 1)-0.0742673 ( 13)-0.0738550 ( 2) 0.0715433 ( 14)-0.0579777 ( 8) 0.0463110 ( 19)-0.0157042 ( 20) 0.0149282 ( 15) 0.0017468 ( Final one electron symbolic density matrix: 1 2 3 4 1 0.136156D+01 2 0.985331D-05 0.109025D+01 3 -0.417754D-05 -0.690386D-05 0.102675D+01 4 -0.444459D-05 0.342827D-05 -0.335901D-05 0.521451D+00 MCSCF converged. Leave Link 510 at Fri Mar 23 10:12:58 2018, MaxMem= 31457280000 cpu: 1273.4 elap: 53.1 (Enter /apps/gaussian/g16-a03/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. Leave Link 701 at Fri Mar 23 10:13:02 2018, MaxMem= 31457280000 cpu: 2.8 elap: 0.1 (Enter /apps/gaussian/g16-a03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 23 10:13:02 2018, MaxMem= 31457280000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-a03/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 300000000 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 300000000 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Mar 23 10:13:03 2018, MaxMem= 31457280000 cpu: 14.5 elap: 0.6 (Enter /apps/gaussian/g16-a03/l716.exe) Dipole =-4.19963772D-02-2.10757855D-01 3.07134769D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000893790 -0.003345571 0.002846353 2 6 -0.004042859 -0.001060194 0.003336922 3 6 0.004258567 0.003109187 -0.002022332 4 6 -0.003774267 0.002118611 -0.001404285 5 1 0.001801277 0.001790049 -0.000950177 6 1 0.000072562 -0.000312160 -0.000911205 7 6 0.000295445 -0.000761705 -0.001122867 8 1 0.000092755 -0.000103855 -0.000046008 9 1 0.000079875 -0.000131616 -0.000038009 10 6 0.000428002 0.000067648 0.000462709 11 1 -0.000166232 -0.000049630 0.000216838 12 1 -0.000312612 0.000200449 -0.000081950 13 6 0.000136124 -0.001094367 -0.000013673 14 1 0.000484712 0.000268861 -0.000183743 15 1 -0.000253296 0.000108658 -0.000212269 16 6 -0.000743954 0.000065956 0.000054642 17 1 0.000202472 0.000056288 0.000217699 18 1 0.000393491 -0.000084495 0.000091908 19 6 0.001092342 -0.000529439 -0.000173849 20 1 -0.000180497 -0.001287274 0.000680417 21 1 0.000140018 0.000429538 0.000626285 22 6 -0.000475294 -0.000278560 0.000341954 23 1 -0.001149351 0.000154164 -0.000240540 24 1 -0.000002969 0.001239668 -0.000492081 25 6 0.000242972 0.000084525 0.000955107 26 1 0.000558815 -0.000192820 -0.000924609 27 1 0.000596518 -0.000620978 0.000944873 28 6 0.001091708 0.000020569 -0.002088066 29 1 -0.000955486 -0.000874961 -0.000596980 30 1 -0.000804629 0.001013453 0.000726934 ------------------------------------------------------------------- Cartesian Forces: Max 0.004258567 RMS 0.001229911 Leave Link 716 at Fri Mar 23 10:13:03 2018, MaxMem= 31457280000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-a03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003588344 RMS 0.000526512 Search for a local minimum. Step number 4 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .52651D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -3.02D-03 DEPred=-2.59D-03 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 5.26D-01 DXNew= 1.4270D+00 1.5786D+00 Trust test= 1.17D+00 RLast= 5.26D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00268 0.00363 0.00419 0.00575 0.01010 Eigenvalues --- 0.01140 0.01202 0.01385 0.01639 0.01783 Eigenvalues --- 0.02516 0.02912 0.03031 0.03099 0.03958 Eigenvalues --- 0.04072 0.04320 0.04350 0.04780 0.04802 Eigenvalues --- 0.04867 0.05183 0.05247 0.05754 0.05795 Eigenvalues --- 0.06073 0.06409 0.07196 0.07305 0.07741 Eigenvalues --- 0.07938 0.08339 0.08384 0.08482 0.08954 Eigenvalues --- 0.08999 0.09246 0.09308 0.09469 0.10463 Eigenvalues --- 0.11833 0.12102 0.12297 0.12961 0.15970 Eigenvalues --- 0.17458 0.18199 0.18906 0.19389 0.21553 Eigenvalues --- 0.22119 0.22258 0.22604 0.23133 0.24743 Eigenvalues --- 0.26577 0.27657 0.27717 0.28209 0.29560 Eigenvalues --- 0.29830 0.30096 0.31022 0.35015 0.35206 Eigenvalues --- 0.35230 0.35336 0.35339 0.35435 0.35452 Eigenvalues --- 0.35457 0.35488 0.35524 0.35609 0.35643 Eigenvalues --- 0.35669 0.35717 0.35839 0.36121 0.36298 Eigenvalues --- 0.36778 0.39519 0.50804 0.57614 RFO step: Lambda=-2.43355617D-03 EMin= 2.67992810D-03 Quartic linear search produced a step of 0.82171. Iteration 1 RMS(Cart)= 0.08155180 RMS(Int)= 0.00275799 Iteration 2 RMS(Cart)= 0.00359446 RMS(Int)= 0.00072023 Iteration 3 RMS(Cart)= 0.00000710 RMS(Int)= 0.00072022 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00072022 ITry= 1 IFail=0 DXMaxC= 3.47D-01 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80876 -0.00250 0.01072 -0.00815 0.00277 2.81153 R2 2.03957 -0.00065 0.00103 -0.00344 -0.00241 2.03716 R3 2.88058 -0.00125 -0.00234 -0.00177 -0.00380 2.87678 R4 2.83302 -0.00359 0.01059 -0.01248 -0.00178 2.83124 R5 2.02504 0.00011 -0.00016 0.00052 0.00036 2.02540 R6 2.84660 0.00040 -0.00431 0.00358 -0.00054 2.84606 R7 2.76999 0.00082 0.03038 -0.01091 0.01947 2.78946 R8 2.85848 0.00053 -0.01086 0.00826 -0.00269 2.85579 R9 2.87210 0.00072 -0.00638 0.01052 0.00497 2.87707 R10 2.05986 0.00009 0.00008 0.00040 0.00048 2.06033 R11 2.05364 -0.00012 -0.00003 -0.00052 -0.00055 2.05309 R12 2.91144 0.00012 0.00106 -0.00046 0.00065 2.91209 R13 2.04963 -0.00013 0.00061 -0.00084 -0.00023 2.04940 R14 2.05150 0.00008 -0.00054 0.00061 0.00007 2.05156 R15 2.90306 0.00009 0.00165 -0.00018 0.00142 2.90448 R16 2.05010 -0.00013 0.00065 -0.00089 -0.00024 2.04986 R17 2.05132 0.00010 -0.00051 0.00067 0.00016 2.05148 R18 2.91391 -0.00006 -0.00216 0.00103 -0.00134 2.91257 R19 2.05239 -0.00022 0.00453 -0.00310 0.00143 2.05383 R20 2.06076 -0.00004 0.00231 -0.00118 0.00114 2.06189 R21 2.05277 -0.00027 0.00438 -0.00323 0.00115 2.05393 R22 2.04228 -0.00019 0.00536 -0.00335 0.00201 2.04429 R23 2.97472 0.00052 -0.01085 0.00455 -0.00628 2.96844 R24 2.04935 -0.00017 0.00135 -0.00141 -0.00006 2.04928 R25 2.04746 0.00043 -0.00059 0.00218 0.00159 2.04905 R26 2.92737 0.00000 0.00066 -0.00731 -0.00753 2.91984 R27 2.04785 0.00008 0.00065 0.00007 0.00072 2.04857 R28 2.04865 0.00012 0.00129 -0.00009 0.00120 2.04985 R29 2.96373 0.00023 -0.01509 0.00404 -0.01150 2.95223 R30 2.04598 0.00014 0.00065 0.00033 0.00098 2.04695 R31 2.05019 0.00009 0.00408 -0.00138 0.00270 2.05288 A1 2.01991 -0.00029 0.00226 0.00805 0.00777 2.02768 A2 1.93350 0.00065 0.01151 0.01104 0.01984 1.95334 A3 2.03214 0.00031 0.03690 -0.00852 0.02693 2.05907 A4 2.05898 -0.00006 -0.00379 -0.00018 -0.00553 2.05344 A5 2.13975 -0.00044 -0.00566 -0.00398 -0.01102 2.12873 A6 2.08137 0.00045 0.00748 -0.00012 0.00564 2.08701 A7 2.08925 -0.00115 0.01101 -0.01202 -0.00112 2.08813 A8 2.08110 0.00092 0.00822 0.00089 0.00878 2.08988 A9 2.11263 0.00023 -0.01939 0.01098 -0.00850 2.10413 A10 2.10832 -0.00110 -0.00411 -0.01324 -0.01700 2.09132 A11 1.89235 0.00076 0.01007 0.01080 0.02011 1.91246 A12 2.13641 0.00027 -0.00892 -0.00096 -0.00971 2.12670 A13 1.91268 0.00011 -0.00093 0.00388 0.00309 1.91577 A14 1.91805 -0.00021 -0.00127 -0.00019 -0.00161 1.91644 A15 1.95433 0.00036 -0.00464 0.00239 -0.00222 1.95210 A16 1.86095 0.00007 0.00041 -0.00006 0.00034 1.86130 A17 1.88797 -0.00014 0.00068 -0.00079 -0.00030 1.88767 A18 1.92722 -0.00020 0.00601 -0.00529 0.00089 1.92812 A19 1.91178 0.00024 -0.00245 0.00435 0.00212 1.91390 A20 1.92210 -0.00015 -0.00055 -0.00290 -0.00336 1.91874 A21 1.91086 -0.00031 -0.00087 -0.00345 -0.00487 1.90600 A22 1.88076 -0.00003 0.00094 0.00030 0.00116 1.88192 A23 1.92791 -0.00005 0.00716 -0.00234 0.00483 1.93275 A24 1.91028 0.00030 -0.00419 0.00409 0.00018 1.91046 A25 1.93047 -0.00007 0.01003 -0.00545 0.00473 1.93519 A26 1.90519 0.00026 -0.00400 0.00299 -0.00118 1.90401 A27 1.93200 -0.00055 -0.00439 -0.00431 -0.00873 1.92327 A28 1.87893 -0.00011 0.00114 -0.00047 0.00068 1.87961 A29 1.89856 0.00061 -0.00259 0.01084 0.00833 1.90689 A30 1.91796 -0.00013 0.00000 -0.00354 -0.00364 1.91432 A31 1.97274 -0.00017 -0.00777 0.00258 -0.00556 1.96718 A32 1.91923 0.00018 -0.00708 0.00517 -0.00164 1.91759 A33 1.90528 0.00030 0.00436 0.00346 0.00783 1.91311 A34 1.90997 -0.00025 0.01132 -0.00890 0.00239 1.91236 A35 1.89052 -0.00007 0.00273 -0.00443 -0.00150 1.88902 A36 1.86264 0.00002 -0.00320 0.00202 -0.00126 1.86138 A37 1.88721 0.00056 0.01392 0.00777 0.02255 1.90976 A38 1.95765 0.00049 -0.01985 0.00975 -0.00988 1.94777 A39 1.91861 -0.00063 -0.00491 -0.00287 -0.00997 1.90864 A40 1.87351 -0.00015 -0.00394 -0.00013 -0.00425 1.86926 A41 1.89726 -0.00029 0.01524 -0.00967 0.00590 1.90316 A42 1.92771 0.00002 0.00147 -0.00511 -0.00326 1.92445 A43 1.90363 0.00021 -0.00205 0.00963 0.00880 1.91243 A44 1.91046 0.00002 0.00260 0.00361 0.00699 1.91745 A45 1.97503 0.00004 -0.00606 -0.01588 -0.02574 1.94929 A46 1.86941 0.00002 -0.00048 0.00338 0.00233 1.87175 A47 1.89496 -0.00021 0.01412 0.00054 0.01616 1.91113 A48 1.90735 -0.00007 -0.00773 -0.00027 -0.00722 1.90013 A49 1.89875 0.00025 -0.00256 0.00464 0.00252 1.90127 A50 1.90159 -0.00030 0.00864 -0.00053 0.00973 1.91133 A51 1.97997 -0.00032 -0.00839 -0.02148 -0.03330 1.94667 A52 1.87227 -0.00008 0.00049 0.00257 0.00245 1.87472 A53 1.90440 -0.00012 0.00964 -0.00029 0.01022 1.91462 A54 1.90387 0.00058 -0.00737 0.01625 0.00992 1.91379 A55 1.90615 0.00015 -0.00473 -0.00013 -0.00760 1.89855 A56 1.94073 -0.00014 -0.00213 -0.00604 -0.00799 1.93274 A57 1.90475 0.00034 -0.00158 0.01317 0.01301 1.91776 A58 1.93639 -0.00007 0.00610 -0.00986 -0.00268 1.93371 A59 1.89330 -0.00032 0.01218 -0.00118 0.01130 1.90460 A60 1.88158 0.00004 -0.00950 0.00462 -0.00526 1.87632 D1 2.66687 -0.00121 -0.08556 -0.03560 -0.12068 2.54619 D2 -1.01768 -0.00117 -0.09297 -0.04070 -0.13359 -1.15128 D3 -1.25397 -0.00036 -0.01781 -0.02838 -0.04701 -1.30098 D4 1.34467 -0.00032 -0.02522 -0.03349 -0.05992 1.28474 D5 -0.66253 0.00039 0.04360 0.04567 0.08953 -0.57300 D6 -2.80520 0.00047 0.04057 0.06221 0.10319 -2.70201 D7 1.40457 0.00029 0.05465 0.05186 0.10639 1.51096 D8 1.69388 0.00096 0.09348 0.06108 0.15528 1.84916 D9 -0.44880 0.00104 0.09045 0.07762 0.16895 -0.27985 D10 -2.52221 0.00086 0.10454 0.06727 0.17214 -2.35007 D11 -0.17480 -0.00040 -0.02850 -0.02471 -0.05301 -0.22781 D12 2.98817 -0.00020 -0.00953 -0.01665 -0.02543 2.96274 D13 3.05189 0.00035 0.00826 0.03414 0.04179 3.09368 D14 -0.06833 0.00055 0.02722 0.04220 0.06937 0.00104 D15 1.84470 -0.00040 -0.02271 -0.03554 -0.05814 1.78656 D16 -2.39897 -0.00038 -0.02351 -0.03345 -0.05685 -2.45582 D17 -0.25036 -0.00053 -0.01993 -0.03870 -0.05840 -0.30876 D18 -1.21076 0.00039 0.01475 0.02404 0.03898 -1.17177 D19 0.82877 0.00041 0.01395 0.02614 0.04027 0.86904 D20 2.97737 0.00026 0.01753 0.02088 0.03872 3.01609 D21 -0.39399 0.00072 0.06851 0.04637 0.11466 -0.27932 D22 -2.91610 0.00061 0.07093 0.04940 0.12045 -2.79565 D23 2.72584 0.00051 0.04917 0.03802 0.08707 2.81291 D24 0.20372 0.00041 0.05158 0.04105 0.09286 0.29658 D25 -0.22779 -0.00045 -0.02432 -0.02363 -0.04806 -0.27585 D26 -2.36788 -0.00014 -0.02824 -0.01773 -0.04606 -2.41394 D27 1.87738 -0.00044 -0.02287 -0.02514 -0.04816 1.82922 D28 2.93548 -0.00023 -0.00506 -0.01516 -0.02032 2.91516 D29 0.79538 0.00009 -0.00898 -0.00926 -0.01832 0.77706 D30 -1.24254 -0.00022 -0.00361 -0.01667 -0.02042 -1.26296 D31 1.29235 0.00019 0.04940 0.03250 0.08207 1.37443 D32 -2.92837 0.00065 0.04189 0.04304 0.08529 -2.84308 D33 -0.77642 0.00057 0.02575 0.04121 0.06732 -0.70909 D34 -2.40275 -0.00028 0.04379 0.02277 0.06640 -2.33635 D35 -0.34029 0.00018 0.03628 0.03331 0.06961 -0.27068 D36 1.81166 0.00010 0.02014 0.03149 0.05165 1.86331 D37 2.96462 0.00025 0.01928 0.01742 0.03677 3.00138 D38 -1.25307 0.00027 0.01862 0.01869 0.03745 -1.21562 D39 0.84813 0.00036 0.01254 0.01974 0.03254 0.88067 D40 0.85518 -0.00002 0.02290 0.01161 0.03451 0.88969 D41 2.92068 0.00000 0.02223 0.01288 0.03519 2.95587 D42 -1.26131 0.00009 0.01615 0.01394 0.03028 -1.23102 D43 -1.17516 0.00009 0.01874 0.01505 0.03378 -1.14138 D44 0.89033 0.00011 0.01807 0.01631 0.03446 0.92480 D45 2.99154 0.00019 0.01199 0.01737 0.02956 3.02109 D46 3.00224 -0.00009 -0.01478 -0.00612 -0.02092 2.98132 D47 0.93800 -0.00007 -0.01971 -0.00412 -0.02385 0.91415 D48 -1.17530 0.00027 -0.01427 0.00105 -0.01312 -1.18842 D49 0.89553 -0.00015 -0.01570 -0.00781 -0.02346 0.87206 D50 -1.16871 -0.00014 -0.02064 -0.00581 -0.02639 -1.19510 D51 3.00118 0.00021 -0.01520 -0.00064 -0.01567 2.98551 D52 -1.17255 -0.00027 -0.01862 -0.00928 -0.02794 -1.20049 D53 3.04639 -0.00025 -0.02355 -0.00729 -0.03087 3.01553 D54 0.93310 0.00009 -0.01812 -0.00211 -0.02015 0.91295 D55 0.83944 0.00008 0.01625 0.00427 0.02028 0.85972 D56 2.98469 0.00001 0.01009 0.00619 0.01606 3.00075 D57 -1.27411 -0.00014 0.01382 0.00133 0.01501 -1.25910 D58 2.96396 0.00005 0.02424 0.00186 0.02603 2.98998 D59 -1.17398 -0.00002 0.01809 0.00379 0.02181 -1.15217 D60 0.85041 -0.00017 0.02181 -0.00108 0.02077 0.87117 D61 -1.26629 0.00020 0.02410 0.00562 0.02964 -1.23665 D62 0.87896 0.00012 0.01795 0.00755 0.02542 0.90438 D63 2.90335 -0.00002 0.02167 0.00268 0.02437 2.92773 D64 -2.40546 -0.00052 -0.04794 -0.06322 -0.11055 -2.51601 D65 1.83759 -0.00066 -0.04768 -0.07483 -0.12254 1.71505 D66 -0.29430 -0.00061 -0.03541 -0.06621 -0.10095 -0.39525 D67 1.81516 -0.00065 -0.07081 -0.06524 -0.13557 1.67959 D68 -0.22498 -0.00080 -0.07055 -0.07685 -0.14756 -0.37254 D69 -2.35687 -0.00075 -0.05828 -0.06823 -0.12597 -2.48284 D70 -0.23606 -0.00031 -0.07585 -0.05636 -0.13205 -0.36811 D71 -2.27620 -0.00046 -0.07559 -0.06797 -0.14404 -2.42024 D72 1.87510 -0.00041 -0.06332 -0.05935 -0.12245 1.75265 D73 -1.19148 0.00025 0.05293 0.09340 0.14664 -1.04484 D74 3.05586 0.00037 0.04900 0.08805 0.13683 -3.09049 D75 0.93150 0.00006 0.05780 0.08205 0.13955 1.07105 D76 0.92457 0.00039 0.05635 0.09563 0.15211 1.07668 D77 -1.11127 0.00051 0.05242 0.09027 0.14230 -0.96898 D78 3.04756 0.00020 0.06123 0.08427 0.14501 -3.09062 D79 2.95807 0.00025 0.05949 0.09982 0.15992 3.11800 D80 0.92223 0.00037 0.05556 0.09446 0.15011 1.07234 D81 -1.20213 0.00006 0.06436 0.08846 0.15282 -1.04930 D82 -0.42602 -0.00043 -0.05272 -0.07037 -0.12170 -0.54773 D83 1.71925 -0.00055 -0.05456 -0.08461 -0.13855 1.58069 D84 -2.50027 -0.00074 -0.05522 -0.08547 -0.13961 -2.63988 D85 1.69381 -0.00041 -0.05463 -0.07906 -0.13343 1.56038 D86 -2.44411 -0.00053 -0.05647 -0.09330 -0.15028 -2.59439 D87 -0.38044 -0.00072 -0.05713 -0.09416 -0.15133 -0.53177 D88 -2.54911 -0.00025 -0.05272 -0.06697 -0.11883 -2.66794 D89 -0.40384 -0.00037 -0.05456 -0.08121 -0.13568 -0.53952 D90 1.65983 -0.00056 -0.05522 -0.08207 -0.13674 1.52310 Item Value Threshold Converged? Maximum Force 0.003588 0.000450 NO RMS Force 0.000527 0.000300 NO Maximum Displacement 0.347252 0.001800 NO RMS Displacement 0.081605 0.001200 NO Predicted change in Energy=-2.046437D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Mar 23 10:13:03 2018, MaxMem= 31457280000 cpu: 1.4 elap: 0.1 (Enter /apps/gaussian/g16-a03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.689304 1.130492 -0.923159 2 6 0 1.255223 1.150292 -0.471769 3 6 0 0.502820 -0.143605 -0.538197 4 6 0 -0.918476 -0.141979 -0.936749 5 1 0 -2.442330 1.238534 -1.686964 6 1 0 0.802298 2.012630 -0.918953 7 6 0 2.688365 1.216679 -0.013571 8 1 0 3.346900 1.319849 -0.876358 9 1 0 2.838151 2.100870 0.599734 10 6 0 3.103020 -0.051113 0.758109 11 1 0 4.170729 -0.030365 0.947038 12 1 0 2.596263 -0.082713 1.717701 13 6 0 2.719871 -1.291658 -0.064429 14 1 0 3.140105 -2.190736 0.373430 15 1 0 3.125129 -1.192246 -1.066629 16 6 0 1.186483 -1.429896 -0.135892 17 1 0 0.924407 -2.221278 -0.833207 18 1 0 0.826064 -1.745111 0.844542 19 6 0 -1.846133 -1.303864 -0.608998 20 1 0 -2.423542 -1.565467 -1.491887 21 1 0 -1.291844 -2.186256 -0.318439 22 6 0 -2.829874 -0.876901 0.538813 23 1 0 -3.019341 -1.724048 1.188768 24 1 0 -3.782098 -0.577313 0.115431 25 6 0 -2.262190 0.294748 1.370888 26 1 0 -1.321687 -0.011925 1.814268 27 1 0 -2.943543 0.526201 2.182578 28 6 0 -2.040056 1.567323 0.492338 29 1 0 -2.923729 2.193780 0.492542 30 1 0 -1.225431 2.151287 0.911266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.978991 0.000000 3 C 2.564552 1.498230 0.000000 4 C 1.487798 2.571214 1.476120 0.000000 5 H 1.078017 3.893121 3.450201 2.188783 0.000000 6 H 2.643155 1.071794 2.209980 2.757485 3.422964 7 C 4.471998 1.506070 2.627206 3.963271 5.396736 8 H 5.039980 2.137184 3.216340 4.509327 5.846271 9 H 4.874288 2.134801 3.433121 4.637176 5.818599 10 C 5.214328 2.523950 2.906888 4.365001 6.196167 11 H 6.259809 3.450672 3.958825 5.427810 7.230534 12 H 5.178039 2.848239 3.078195 4.404885 6.222930 13 C 5.103435 2.876497 2.541219 3.914112 5.973509 14 H 6.002907 3.928054 3.460792 4.731391 6.867948 15 H 5.347378 3.055795 2.873219 4.179793 6.106563 16 C 3.930080 2.602865 1.511221 2.594408 4.763888 17 H 4.251345 3.406986 2.140441 2.780364 4.902461 18 H 4.209624 3.209394 2.140391 2.964195 5.098340 19 C 2.459549 3.957287 2.620839 1.522479 2.825111 20 H 2.851446 4.685008 3.390400 2.144695 2.810841 21 H 3.394771 4.200430 2.727918 2.168127 3.863375 22 C 2.732744 4.671061 3.578341 2.524051 3.095051 23 H 3.791785 5.412126 4.229164 3.381478 4.168893 24 H 2.893968 5.357614 4.356128 3.081708 2.888062 25 C 2.507852 4.061962 3.388516 2.705825 3.205253 26 H 2.988940 3.635544 2.979976 2.783448 3.883055 27 H 3.403510 5.006464 4.441697 3.778566 3.966357 28 C 1.522328 3.458654 3.233497 2.494383 2.240376 29 H 2.158378 4.413888 4.273995 3.394066 2.427857 30 H 2.149958 3.011382 3.217814 2.961158 3.010775 6 7 8 9 10 6 H 0.000000 7 C 2.238416 0.000000 8 H 2.637567 1.090281 0.000000 9 H 2.541435 1.086449 1.745756 0.000000 10 C 3.516375 1.541014 2.147207 2.173998 0.000000 11 H 4.359137 2.162242 2.413823 2.537429 1.084494 12 H 3.815851 2.166611 3.042988 2.465034 1.085641 13 C 3.914795 2.509050 2.805774 3.458952 1.536986 14 H 4.980350 3.458947 3.732150 4.308164 2.174245 15 H 3.960881 2.665072 2.529032 3.701855 2.152287 16 C 3.551306 3.045484 3.574464 3.966795 2.524558 17 H 4.236536 3.950050 4.290677 4.939300 3.462405 18 H 4.151036 3.602322 4.325516 4.347412 2.839300 19 C 4.255513 5.222005 5.824341 5.915721 5.285118 20 H 4.851502 6.004777 6.480889 6.745540 6.156186 21 H 4.730401 5.245472 5.841403 6.023234 5.003261 22 C 4.864889 5.927830 6.706785 6.402916 5.994101 23 H 5.745449 6.532335 7.352488 7.020482 6.361405 24 H 5.366045 6.715797 7.443485 7.157856 6.935038 25 C 4.193517 5.222517 6.128853 5.465366 5.411154 26 H 4.010067 4.575039 5.550567 4.821125 4.549179 27 H 5.085302 6.084260 7.039648 6.197819 6.238856 28 C 3.204532 4.768319 5.563621 4.908473 5.398259 29 H 3.988535 5.718958 6.477533 5.763626 6.436752 30 H 2.735071 4.128755 4.979267 4.075817 4.858961 11 12 13 14 15 11 H 0.000000 12 H 1.753740 0.000000 13 C 2.172306 2.157039 0.000000 14 H 2.461385 2.558631 1.084739 0.000000 15 H 2.549137 3.043559 1.085597 1.752421 0.000000 16 C 3.469460 2.690389 1.541264 2.157528 2.163584 17 H 4.302089 3.725009 2.163076 2.523138 2.440608 18 H 3.760006 2.580617 2.149035 2.403188 3.040383 19 C 6.343947 5.161358 4.598379 5.158903 4.993528 20 H 7.196478 6.139907 5.344838 5.901232 5.577444 21 H 6.007412 4.867046 4.118092 4.485630 4.588844 22 C 7.063407 5.609232 5.597820 6.115078 6.175674 23 H 7.390812 5.874416 5.890332 6.230678 6.566897 24 H 8.014872 6.595103 6.543564 7.112425 7.034571 25 C 6.455060 4.885419 5.421969 6.029706 6.097200 26 H 5.560491 3.919779 4.636961 5.170186 5.428341 27 H 7.242182 5.592525 6.358294 6.904024 7.095011 28 C 6.429091 5.071449 5.580383 6.400877 6.060094 29 H 7.448807 6.095388 6.656479 7.483867 7.105270 30 H 5.820604 4.499604 5.326468 6.180643 5.832551 16 17 18 19 20 16 C 0.000000 17 H 1.086837 0.000000 18 H 1.091106 1.746781 0.000000 19 C 3.071884 2.927082 3.073778 0.000000 20 H 3.858676 3.474581 4.006383 1.086890 0.000000 21 H 2.597596 2.275518 2.456149 1.081792 1.744448 22 C 4.110007 4.217157 3.770033 1.570833 2.182424 23 H 4.419299 4.459682 3.860838 2.187449 2.750643 24 H 5.047460 5.074812 4.809419 2.191035 2.324993 25 C 4.139822 4.619829 3.738366 2.578491 3.417882 26 H 3.479178 4.115252 2.925259 2.795776 3.815525 27 H 5.124328 5.621800 4.599907 3.513736 4.259949 28 C 4.448433 4.989851 4.394419 3.081276 3.728080 29 H 5.515415 6.004873 5.449745 3.822057 4.280196 30 H 4.442830 5.175356 4.403976 3.825513 4.585289 21 22 23 24 25 21 H 0.000000 22 C 2.194272 0.000000 23 H 2.338708 1.084434 0.000000 24 H 2.996382 1.084313 1.746097 0.000000 25 C 3.154486 1.545114 2.163789 2.155640 0.000000 26 H 3.045824 2.156292 2.490912 3.042915 1.084057 27 H 4.042353 2.164157 2.461102 2.488777 1.084736 28 C 3.912357 2.569086 3.503875 2.788589 1.562255 29 H 4.743991 3.072463 3.980358 2.925400 2.194413 30 H 4.508976 3.447156 4.279410 3.822978 2.175514 26 27 28 29 30 26 H 0.000000 27 H 1.748042 0.000000 28 C 2.181187 2.181085 0.000000 29 H 3.029626 2.374328 1.083202 0.000000 30 H 2.346096 2.684967 1.086338 1.749673 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 RotChk: IX=0 Diff= 4.26D-02 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 -1.701755 1.027925 -1.032135 2 6 0 1.228597 1.181034 -0.518343 3 6 0 0.524297 -0.141300 -0.527619 4 6 0 -0.886237 -0.214157 -0.956593 5 1 0 -2.439670 1.065339 -1.817120 6 1 0 0.756228 1.999788 -1.023568 7 6 0 2.647131 1.325524 -0.033438 8 1 0 3.322026 1.404356 -0.886091 9 1 0 2.750809 2.247551 0.531794 10 6 0 3.087872 0.118979 0.817868 11 1 0 4.149358 0.189449 1.028606 12 1 0 2.559770 0.122546 1.766399 13 6 0 2.768665 -1.178879 0.058924 14 1 0 3.209899 -2.036012 0.556213 15 1 0 3.193979 -1.120895 -0.938206 16 6 0 1.243281 -1.377097 -0.038074 17 1 0 1.026137 -2.215346 -0.694885 18 1 0 0.870930 -1.649971 0.950565 19 6 0 -1.779724 -1.389150 -0.583747 20 1 0 -2.326245 -1.720769 -1.462766 21 1 0 -1.201631 -2.232955 -0.231504 22 6 0 -2.805116 -0.935026 0.516189 23 1 0 -2.979934 -1.750858 1.208904 24 1 0 -3.756965 -0.694758 0.055765 25 6 0 -2.299330 0.301399 1.292598 26 1 0 -1.359418 0.054751 1.773128 27 1 0 -3.007653 0.552742 2.074747 28 6 0 -2.101480 1.530112 0.348267 29 1 0 -3.006540 2.122736 0.293581 30 1 0 -1.318292 2.166115 0.751064 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7333630 0.6027654 0.5333712 Leave Link 202 at Fri Mar 23 10:13:03 2018, MaxMem= 31457280000 cpu: 0.3 elap: 0.0 (Enter /apps/gaussian/g16-a03/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 144 symmetry adapted cartesian basis functions of A symmetry. There are 144 symmetry adapted basis functions of A symmetry. 144 basis functions, 234 primitive gaussians, 144 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 709.4812730399 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Fri Mar 23 10:13:04 2018, MaxMem= 31457280000 cpu: 1.2 elap: 0.1 (Enter /apps/gaussian/g16-a03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 6.43D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Leave Link 302 at Fri Mar 23 10:13:04 2018, MaxMem= 31457280000 cpu: 2.8 elap: 0.1 (Enter /apps/gaussian/g16-a03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 23 10:13:04 2018, MaxMem= 31457280000 cpu: 0.6 elap: 0.0 (Enter /apps/gaussian/g16-a03/l401.exe) Initial guess from the checkpoint file: "CAS_S1_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999884 0.013930 -0.000312 -0.006193 Ang= 1.75 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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. Harris En= -463.133096407282 Leave Link 401 at Fri Mar 23 10:13:04 2018, MaxMem= 31457280000 cpu: 7.9 elap: 0.4 (Enter /apps/gaussian/g16-a03/l405.exe) Truncation Level= 99999 a= 2 b= 0 c= 2 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 4 no. active ELECTRONS (N)= 4 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 BOTTOM WEIGHT= 6 TOP WEIGHT= 14 Configuration 1 Symmetry 1 1100 Configuration 2 Symmetry 1 1ab0 Configuration 3 Symmetry 1 1010 Configuration 4 Symmetry 1 a1b0 Configuration 5 Symmetry 1 1a0b Configuration 6 Symmetry 1 ab10 Configuration 7 Symmetry 1 10ab Configuration 8 Symmetry 1 a10b Configuration 9 Symmetry 1 0110 Configuration 10 Symmetry 1 abab Configuration 11 Symmetry 1 1001 Configuration 12 Symmetry 1 aabb Configuration 13 Symmetry 1 01ab Configuration 14 Symmetry 1 ab01 Configuration 15 Symmetry 1 a01b Configuration 16 Symmetry 1 0101 Configuration 17 Symmetry 1 0a1b Configuration 18 Symmetry 1 a0b1 Configuration 19 Symmetry 1 0ab1 Configuration 20 Symmetry 1 0011 NO OF BASIS FUNCTIONS = 20 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 20 TERTIARY SPACE = 20 NO. OF ORBITALS = 4 NO. OF ELECTRONS = 4 NO. OF WEIGHTS = 9 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 3693 LenMCI= 1527. Leave Link 405 at Fri Mar 23 10:13:23 2018, MaxMem= 31457280000 cpu: 459.0 elap: 19.1 (Enter /apps/gaussian/g16-a03/l510.exe) Enter MCSCF program. NBasis= 144 NCore= 43 NVal= 4 NVirt= 97 IFrame=0 Acc= 1.00D-08. Memory needed for Incore Integrals: 60912900 Integrals KEPT IN MEMORY IBUJAK length= 229680 Integral file not found: evaluate integrals FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 2ND ORD PT ENERGY CV -0.000750 CU -0.008870 UV -0.001098 TOTAL -462.146925 ITN= 1 MaxIt= 64 E= -462.1362068194 DE=-4.62D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -462.1484285677 DE=-1.22D-02 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -462.1510569928 DE=-2.63D-03 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -462.1516101126 DE=-5.53D-04 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -462.1517144298 DE=-1.04D-04 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -462.1517356455 DE=-2.12D-05 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -462.1517417527 DE=-6.11D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -462.1517437696 DE=-2.02D-06 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -462.1517444960 DE=-7.26D-07 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -462.1517447671 DE=-2.71D-07 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -462.1517448701 DE=-1.03D-07 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -462.1517449096 DE=-3.95D-08 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -462.1517449249 DE=-1.53D-08 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -462.1517449309 DE=-5.93D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -462.2484584 ( 1) 0.7244217 ( 3)-0.5146746 ( 10)-0.2457365 ( 2)-0.2025454 ( 4)-0.1634566 ( 16)-0.1364868 ( 7)-0.1259088 ( 5)-0.1223632 ( 12) 0.1157969 ( 20) 0.1021313 ( 14)-0.0511697 ( 17)-0.0510901 ( 18)-0.0442199 ( 19) 0.0308660 ( 11)-0.0223187 ( 15)-0.0139938 ( 13) 0.0059696 ( 9)-0.0048179 ( 8)-0.0031500 ( 6) 0.0008038 ( ( 2) EIGENVALUE -462.1517449 2.6317 eV ( 4) 0.5855769 ( 3)-0.3728101 ( 5)-0.3671603 ( 7) 0.2706541 ( 10) 0.2688332 ( 6) 0.2413783 ( 11) 0.2207788 ( 18) 0.2086736 ( 9) 0.1520324 ( 17)-0.1178714 ( 13)-0.1096220 ( 16)-0.0990825 ( 2) 0.0969682 ( 14)-0.0804571 ( 12) 0.0678101 ( 8) 0.0654164 ( 1)-0.0528423 ( 19)-0.0235641 ( 20) 0.0168708 ( 15)-0.0012556 ( Final one electron symbolic density matrix: 1 2 3 4 1 0.134830D+01 2 0.107809D-04 0.109010D+01 3 -0.785139D-05 -0.468055D-05 0.102763D+01 4 -0.455290D-05 0.427440D-05 -0.284805D-05 0.533958D+00 MCSCF converged. Leave Link 510 at Fri Mar 23 10:14:21 2018, MaxMem= 31457280000 cpu: 1289.5 elap: 53.8 (Enter /apps/gaussian/g16-a03/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. Leave Link 701 at Fri Mar 23 10:14:25 2018, MaxMem= 31457280000 cpu: 2.7 elap: 0.1 (Enter /apps/gaussian/g16-a03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 23 10:14:25 2018, MaxMem= 31457280000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-a03/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 300000000 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 300000000 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Mar 23 10:14:26 2018, MaxMem= 31457280000 cpu: 14.3 elap: 0.6 (Enter /apps/gaussian/g16-a03/l716.exe) Dipole =-3.97739926D-02-1.77596044D-01 2.77735614D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002525231 -0.003650206 -0.000978771 2 6 -0.003631514 -0.003238122 0.003203518 3 6 -0.001526920 0.002552435 -0.002365101 4 6 0.001171976 0.003213273 -0.000988371 5 1 0.000157345 0.001635788 0.000556015 6 1 0.000657282 0.000037826 -0.000653723 7 6 0.000858893 0.000026210 -0.001216964 8 1 0.000055090 -0.000092127 0.000017467 9 1 0.000060908 -0.000024357 0.000052477 10 6 0.000312337 0.000368880 0.000047629 11 1 -0.000090450 -0.000100154 -0.000088126 12 1 0.000036633 0.000004392 0.000083439 13 6 0.000296446 -0.000200293 -0.000116868 14 1 -0.000056042 0.000280511 0.000160311 15 1 0.000111755 -0.000172294 -0.000060643 16 6 0.000146075 -0.001104859 0.000143768 17 1 0.000136158 0.000479560 0.000323671 18 1 0.000360441 0.000466921 -0.000168162 19 6 0.000082175 -0.001368883 -0.000028253 20 1 0.000216950 0.000144865 0.000555909 21 1 -0.000265555 0.000967222 0.000753272 22 6 -0.000611660 -0.000697877 0.000665640 23 1 -0.000317102 -0.000101595 -0.000522343 24 1 0.000225451 0.000365381 -0.000682783 25 6 -0.001296863 -0.000035659 0.002033307 26 1 0.000444408 0.000437696 -0.000794321 27 1 0.000688930 0.000204934 0.000208449 28 6 0.001146137 0.000970196 -0.000414548 29 1 -0.001093264 -0.001207369 -0.000100252 30 1 -0.000801251 -0.000162294 0.000374361 ------------------------------------------------------------------- Cartesian Forces: Max 0.003650206 RMS 0.001104751 Leave Link 716 at Fri Mar 23 10:14:26 2018, MaxMem= 31457280000 cpu: 0.5 elap: 0.0 (Enter /apps/gaussian/g16-a03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003147086 RMS 0.000525460 Search for a local minimum. Step number 5 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .52546D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -2.46D-03 DEPred=-2.05D-03 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 8.91D-01 DXNew= 2.4000D+00 2.6741D+00 Trust test= 1.20D+00 RLast= 8.91D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00195 0.00353 0.00430 0.00593 0.00946 Eigenvalues --- 0.01148 0.01258 0.01359 0.01657 0.01769 Eigenvalues --- 0.02484 0.02974 0.03024 0.03121 0.04102 Eigenvalues --- 0.04152 0.04366 0.04371 0.04733 0.04830 Eigenvalues --- 0.04889 0.05242 0.05268 0.05768 0.05769 Eigenvalues --- 0.06134 0.06414 0.07136 0.07187 0.07697 Eigenvalues --- 0.07859 0.08073 0.08208 0.08495 0.08861 Eigenvalues --- 0.08903 0.09214 0.09267 0.09414 0.10699 Eigenvalues --- 0.11790 0.12053 0.12123 0.13176 0.15807 Eigenvalues --- 0.17483 0.18059 0.18768 0.19356 0.21485 Eigenvalues --- 0.21961 0.22307 0.22615 0.23368 0.24663 Eigenvalues --- 0.26571 0.27629 0.27754 0.28250 0.29540 Eigenvalues --- 0.29970 0.30181 0.31008 0.35016 0.35210 Eigenvalues --- 0.35231 0.35336 0.35339 0.35439 0.35454 Eigenvalues --- 0.35457 0.35489 0.35535 0.35609 0.35645 Eigenvalues --- 0.35671 0.35736 0.35841 0.36123 0.36302 Eigenvalues --- 0.36778 0.39992 0.50635 0.57285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-1.43144852D-03. NNeg= 0 NGDIIS= 2 SimSw= 2.50D-01 Rises=F DC= -2.46D-03 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.4287421860D-01 NUsed= 2 OKEnD=T EnDIS=F InvSVX: RCond= 3.78D-02 Info= 0 Equed=N FErr= 4.96D-15 BErr= 0.00D+00 DidBck=F Rises=F RFO-DIIS coefs: 2.05101 -1.05101 Iteration 1 RMS(Cart)= 0.08880443 RMS(Int)= 0.00374362 Iteration 2 RMS(Cart)= 0.00473289 RMS(Int)= 0.00132158 Iteration 3 RMS(Cart)= 0.00000929 RMS(Int)= 0.00132156 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00132156 ITry= 1 IFail=0 DXMaxC= 3.77D-01 DCOld= 1.00D+10 DXMaxT= 2.40D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81153 -0.00215 0.00291 -0.00481 -0.00149 2.81004 R2 2.03716 -0.00034 -0.00253 0.00024 -0.00229 2.03486 R3 2.87678 0.00098 -0.00400 0.00859 0.00510 2.88188 R4 2.83124 -0.00315 -0.00187 -0.00698 -0.00865 2.82260 R5 2.02540 0.00003 0.00038 -0.00015 0.00023 2.02562 R6 2.84606 0.00085 -0.00056 0.00240 0.00223 2.84830 R7 2.78946 -0.00236 0.02047 -0.01085 0.00961 2.79907 R8 2.85579 0.00102 -0.00283 0.00254 -0.00048 2.85531 R9 2.87707 0.00098 0.00522 0.00251 0.00888 2.88595 R10 2.06033 0.00001 0.00050 -0.00022 0.00028 2.06061 R11 2.05309 0.00002 -0.00058 0.00041 -0.00017 2.05293 R12 2.91209 -0.00042 0.00068 -0.00198 -0.00113 2.91097 R13 2.04940 -0.00011 -0.00024 -0.00013 -0.00038 2.04902 R14 2.05156 0.00006 0.00007 0.00001 0.00009 2.05165 R15 2.90448 -0.00022 0.00150 0.00039 0.00169 2.90617 R16 2.04986 -0.00019 -0.00025 -0.00053 -0.00078 2.04908 R17 2.05148 0.00008 0.00017 0.00010 0.00027 2.05175 R18 2.91257 0.00031 -0.00141 0.00273 0.00094 2.91351 R19 2.05383 -0.00059 0.00150 -0.00195 -0.00044 2.05338 R20 2.06189 -0.00041 0.00119 -0.00180 -0.00060 2.06129 R21 2.05393 -0.00060 0.00121 -0.00189 -0.00068 2.05324 R22 2.04429 -0.00072 0.00212 -0.00256 -0.00044 2.04385 R23 2.96844 0.00009 -0.00660 -0.00086 -0.00753 2.96091 R24 2.04928 -0.00018 -0.00007 -0.00029 -0.00035 2.04893 R25 2.04905 0.00017 0.00167 -0.00038 0.00130 2.05035 R26 2.91984 0.00051 -0.00792 0.00494 -0.00434 2.91551 R27 2.04857 -0.00006 0.00076 -0.00049 0.00027 2.04884 R28 2.04985 -0.00023 0.00126 -0.00136 -0.00009 2.04976 R29 2.95223 -0.00002 -0.01208 -0.00130 -0.01398 2.93825 R30 2.04695 0.00019 0.00103 0.00062 0.00164 2.04860 R31 2.05288 -0.00054 0.00283 -0.00266 0.00017 2.05306 A1 2.02768 0.00099 0.00816 0.00877 0.01566 2.04334 A2 1.95334 0.00031 0.02085 0.00560 0.02208 1.97543 A3 2.05907 -0.00140 0.02831 -0.02386 0.00322 2.06229 A4 2.05344 -0.00004 -0.00582 -0.00150 -0.01236 2.04108 A5 2.12873 0.00088 -0.01158 0.00691 -0.00921 2.11952 A6 2.08701 -0.00097 0.00593 -0.01398 -0.01317 2.07385 A7 2.08813 -0.00038 -0.00118 0.00295 0.00183 2.08996 A8 2.08988 -0.00059 0.00922 -0.00671 0.00186 2.09174 A9 2.10413 0.00097 -0.00893 0.00426 -0.00457 2.09955 A10 2.09132 0.00048 -0.01787 0.01017 -0.00691 2.08441 A11 1.91246 -0.00033 0.02113 -0.00030 0.01906 1.93152 A12 2.12670 -0.00021 -0.01020 -0.00405 -0.01375 2.11295 A13 1.91577 0.00010 0.00325 -0.00082 0.00259 1.91836 A14 1.91644 0.00007 -0.00169 0.00021 -0.00164 1.91480 A15 1.95210 -0.00010 -0.00234 0.00137 -0.00096 1.95115 A16 1.86130 0.00001 0.00036 0.00009 0.00046 1.86176 A17 1.88767 0.00008 -0.00032 -0.00080 -0.00124 1.88643 A18 1.92812 -0.00015 0.00094 -0.00014 0.00091 1.92902 A19 1.91390 0.00036 0.00223 -0.00090 0.00169 1.91559 A20 1.91874 -0.00009 -0.00354 0.00142 -0.00203 1.91671 A21 1.90600 -0.00036 -0.00511 0.00348 -0.00237 1.90362 A22 1.88192 -0.00006 0.00122 -0.00081 0.00029 1.88221 A23 1.93275 -0.00004 0.00508 -0.00293 0.00220 1.93494 A24 1.91046 0.00019 0.00019 -0.00030 0.00024 1.91071 A25 1.93519 -0.00019 0.00497 -0.00489 0.00039 1.93558 A26 1.90401 0.00013 -0.00124 0.00171 0.00031 1.90432 A27 1.92327 -0.00003 -0.00918 0.00792 -0.00161 1.92166 A28 1.87961 -0.00000 0.00071 -0.00074 -0.00007 1.87953 A29 1.90689 0.00024 0.00875 -0.00710 0.00188 1.90877 A30 1.91432 -0.00015 -0.00382 0.00300 -0.00088 1.91344 A31 1.96718 0.00026 -0.00585 0.00562 -0.00128 1.96589 A32 1.91759 -0.00002 -0.00172 -0.00205 -0.00325 1.91434 A33 1.91311 -0.00017 0.00823 -0.00690 0.00144 1.91456 A34 1.91236 -0.00024 0.00251 0.00186 0.00446 1.91682 A35 1.88902 -0.00003 -0.00157 -0.00158 -0.00263 1.88639 A36 1.86138 0.00019 -0.00133 0.00290 0.00144 1.86282 A37 1.90976 -0.00037 0.02370 -0.00788 0.01766 1.92742 A38 1.94777 0.00008 -0.01039 -0.00370 -0.01356 1.93421 A39 1.90864 0.00077 -0.01048 0.01152 -0.00343 1.90521 A40 1.86926 0.00043 -0.00446 0.00767 0.00277 1.87204 A41 1.90316 -0.00045 0.00620 0.00024 0.00721 1.91037 A42 1.92445 -0.00049 -0.00342 -0.00802 -0.01012 1.91433 A43 1.91243 0.00007 0.00925 -0.00590 0.00584 1.91827 A44 1.91745 -0.00053 0.00734 -0.00918 -0.00085 1.91660 A45 1.94929 -0.00003 -0.02705 0.00289 -0.03055 1.91873 A46 1.87175 0.00008 0.00245 0.00192 0.00332 1.87507 A47 1.91113 0.00015 0.01699 0.00689 0.02648 1.93761 A48 1.90013 0.00027 -0.00759 0.00344 -0.00321 1.89692 A49 1.90127 0.00064 0.00264 0.00250 0.00553 1.90680 A50 1.91133 0.00034 0.01023 0.01177 0.02471 1.93603 A51 1.94667 -0.00075 -0.03500 -0.00082 -0.04169 1.90498 A52 1.87472 -0.00005 0.00257 0.00311 0.00448 1.87920 A53 1.91462 -0.00055 0.01074 -0.01171 0.00013 1.91475 A54 1.91379 0.00040 0.01043 -0.00462 0.00809 1.92188 A55 1.89855 0.00080 -0.00799 0.00866 -0.00470 1.89385 A56 1.93274 -0.00004 -0.00840 -0.00293 -0.01098 1.92176 A57 1.91776 0.00011 0.01367 0.00587 0.02198 1.93974 A58 1.93371 -0.00082 -0.00281 -0.01615 -0.01718 1.91653 A59 1.90460 -0.00057 0.01188 -0.00238 0.01027 1.91487 A60 1.87632 0.00050 -0.00553 0.00693 0.00085 1.87717 D1 2.54619 -0.00010 -0.12684 -0.00560 -0.13223 2.41395 D2 -1.15128 -0.00030 -0.14041 0.00217 -0.13878 -1.29006 D3 -1.30098 -0.00082 -0.04941 -0.02723 -0.07761 -1.37859 D4 1.28474 -0.00103 -0.06298 -0.01946 -0.08416 1.20058 D5 -0.57300 0.00012 0.09410 0.00439 0.09957 -0.47342 D6 -2.70201 0.00064 0.10846 0.02066 0.13056 -2.57145 D7 1.51096 -0.00002 0.11181 0.01023 0.12257 1.63353 D8 1.84916 0.00045 0.16320 -0.00298 0.16045 2.00961 D9 -0.27985 0.00097 0.17756 0.01329 0.19143 -0.08842 D10 -2.35007 0.00031 0.18092 0.00286 0.18344 -2.16663 D11 -0.22781 -0.00019 -0.05572 0.00011 -0.05529 -0.28310 D12 2.96274 -0.00027 -0.02673 -0.01148 -0.03759 2.92515 D13 3.09368 0.00078 0.04393 0.05608 0.09915 -3.09036 D14 0.00104 0.00070 0.07291 0.04449 0.11685 0.11789 D15 1.78656 -0.00058 -0.06111 -0.03025 -0.09092 1.69563 D16 -2.45582 -0.00047 -0.05975 -0.03050 -0.08982 -2.54564 D17 -0.30876 -0.00068 -0.06138 -0.02958 -0.09048 -0.39925 D18 -1.17177 0.00031 0.04097 0.02546 0.06623 -1.10554 D19 0.86904 0.00042 0.04232 0.02521 0.06734 0.93638 D20 3.01609 0.00020 0.04070 0.02613 0.06667 3.08277 D21 -0.27932 -0.00003 0.12051 -0.02287 0.09705 -0.18227 D22 -2.79565 0.00021 0.12659 -0.03364 0.09351 -2.70214 D23 2.81291 0.00001 0.09151 -0.01150 0.07946 2.89236 D24 0.29658 0.00024 0.09759 -0.02227 0.07591 0.37249 D25 -0.27585 -0.00031 -0.05051 -0.02365 -0.07454 -0.35038 D26 -2.41394 -0.00016 -0.04841 -0.02847 -0.07703 -2.49097 D27 1.82922 -0.00029 -0.05061 -0.02676 -0.07772 1.75150 D28 2.91516 -0.00035 -0.02136 -0.03531 -0.05692 2.85824 D29 0.77706 -0.00021 -0.01925 -0.04013 -0.05941 0.71765 D30 -1.26296 -0.00033 -0.02146 -0.03841 -0.06010 -1.32306 D31 1.37443 0.00010 0.08626 0.01117 0.09776 1.47218 D32 -2.84308 0.00044 0.08964 0.01334 0.10402 -2.73906 D33 -0.70909 0.00041 0.07076 0.00868 0.08024 -0.62886 D34 -2.33635 0.00015 0.06978 0.02451 0.09391 -2.24244 D35 -0.27068 0.00049 0.07316 0.02669 0.10018 -0.17050 D36 1.86331 0.00046 0.05428 0.02203 0.07640 1.93971 D37 3.00138 0.00005 0.03864 -0.00620 0.03255 3.03394 D38 -1.21562 0.00014 0.03936 -0.00688 0.03270 -1.18292 D39 0.88067 0.00010 0.03420 -0.00422 0.03029 0.91096 D40 0.88969 -0.00007 0.03627 -0.00550 0.03075 0.92044 D41 2.95587 0.00002 0.03699 -0.00618 0.03090 2.98677 D42 -1.23102 -0.00002 0.03183 -0.00352 0.02849 -1.20253 D43 -1.14138 -0.00005 0.03550 -0.00507 0.03042 -1.11096 D44 0.92480 0.00004 0.03622 -0.00575 0.03057 0.95537 D45 3.02109 0.00000 0.03106 -0.00309 0.02816 3.04925 D46 2.98132 0.00023 -0.02198 0.02993 0.00800 2.98932 D47 0.91415 0.00027 -0.02506 0.03272 0.00767 0.92182 D48 -1.18842 0.00039 -0.01379 0.02306 0.00955 -1.17888 D49 0.87206 0.00004 -0.02466 0.03064 0.00606 0.87813 D50 -1.19510 0.00008 -0.02774 0.03343 0.00573 -1.18938 D51 2.98551 0.00020 -0.01647 0.02377 0.00760 2.99311 D52 -1.20049 0.00001 -0.02936 0.03363 0.00422 -1.19628 D53 3.01553 0.00005 -0.03244 0.03641 0.00388 3.01940 D54 0.91295 0.00018 -0.02117 0.02675 0.00576 0.91871 D55 0.85972 0.00001 0.02131 -0.00589 0.01503 0.87474 D56 3.00075 -0.00001 0.01688 -0.00329 0.01320 3.01394 D57 -1.25910 0.00007 0.01578 0.00029 0.01584 -1.24325 D58 2.98998 -0.00008 0.02736 -0.01152 0.01570 3.00568 D59 -1.15217 -0.00011 0.02292 -0.00892 0.01387 -1.13830 D60 0.87117 -0.00002 0.02183 -0.00534 0.01652 0.88769 D61 -1.23665 -0.00003 0.03115 -0.01486 0.01620 -1.22045 D62 0.90438 -0.00005 0.02672 -0.01226 0.01437 0.91875 D63 2.92773 0.00003 0.02562 -0.00868 0.01702 2.94474 D64 -2.51601 -0.00059 -0.11619 -0.00363 -0.11884 -2.63485 D65 1.71505 -0.00042 -0.12879 0.00295 -0.12587 1.58918 D66 -0.39525 -0.00037 -0.10609 0.00295 -0.10180 -0.49705 D67 1.67959 -0.00033 -0.14249 -0.00106 -0.14272 1.53686 D68 -0.37254 -0.00015 -0.15509 0.00553 -0.14975 -0.52229 D69 -2.48284 -0.00011 -0.13239 0.00552 -0.12568 -2.60852 D70 -0.36811 -0.00030 -0.13879 -0.00585 -0.14445 -0.51256 D71 -2.42024 -0.00012 -0.15139 0.00073 -0.15148 -2.57172 D72 1.75265 -0.00008 -0.12869 0.00072 -0.12741 1.62524 D73 -1.04484 0.00014 0.15412 -0.00235 0.15206 -0.89278 D74 -3.09049 -0.00037 0.14381 -0.01422 0.12880 -2.96170 D75 1.07105 -0.00061 0.14667 -0.01586 0.12982 1.20087 D76 1.07668 0.00031 0.15986 -0.00318 0.15687 1.23355 D77 -0.96898 -0.00019 0.14955 -0.01504 0.13361 -0.83537 D78 -3.09062 -0.00043 0.15241 -0.01668 0.13464 -2.95598 D79 3.11800 0.00064 0.16808 0.00497 0.17422 -2.99097 D80 1.07234 0.00013 0.15777 -0.00689 0.15096 1.22330 D81 -1.04930 -0.00011 0.16062 -0.00853 0.15198 -0.89732 D82 -0.54773 -0.00011 -0.12791 0.00619 -0.11956 -0.66729 D83 1.58069 -0.00016 -0.14562 -0.00204 -0.14671 1.43399 D84 -2.63988 -0.00039 -0.14673 -0.00467 -0.14968 -2.78956 D85 1.56038 -0.00017 -0.14023 0.00093 -0.13892 1.42146 D86 -2.59439 -0.00022 -0.15794 -0.00731 -0.16606 -2.76045 D87 -0.53177 -0.00045 -0.15905 -0.00993 -0.16904 -0.70081 D88 -2.66794 -0.00032 -0.12489 -0.00496 -0.12853 -2.79646 D89 -0.53952 -0.00037 -0.14260 -0.01319 -0.15567 -0.69519 D90 1.52310 -0.00060 -0.14371 -0.01582 -0.15865 1.36444 Item Value Threshold Converged? Maximum Force 0.003147 0.000450 NO RMS Force 0.000525 0.000300 NO Maximum Displacement 0.376512 0.001800 NO RMS Displacement 0.088498 0.001200 NO Predicted change in Energy=-1.110961D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Mar 23 10:14:26 2018, MaxMem= 31457280000 cpu: 1.1 elap: 0.1 (Enter /apps/gaussian/g16-a03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.669536 1.121803 -0.918450 2 6 0 1.233893 1.152454 -0.331592 3 6 0 0.514479 -0.147570 -0.484504 4 6 0 -0.909419 -0.155984 -0.892446 5 1 0 -2.330495 1.281985 -1.753303 6 1 0 0.778024 2.015024 -0.775612 7 6 0 2.699172 1.203754 0.017889 8 1 0 3.292892 1.329468 -0.888051 9 1 0 2.896696 2.070237 0.642687 10 6 0 3.165146 -0.085806 0.719881 11 1 0 4.240286 -0.059872 0.858069 12 1 0 2.705319 -0.157725 1.700749 13 6 0 2.751322 -1.298481 -0.130558 14 1 0 3.194512 -2.210192 0.254312 15 1 0 3.110668 -1.159962 -1.145700 16 6 0 1.216135 -1.440461 -0.139349 17 1 0 0.921725 -2.215486 -0.841749 18 1 0 0.901573 -1.776839 0.849447 19 6 0 -1.826612 -1.321458 -0.528154 20 1 0 -2.339418 -1.691149 -1.411842 21 1 0 -1.257520 -2.145263 -0.119198 22 6 0 -2.882244 -0.836010 0.523032 23 1 0 -3.182161 -1.664561 1.154812 24 1 0 -3.770592 -0.477544 0.013559 25 6 0 -2.295574 0.316858 1.363868 26 1 0 -1.329033 0.018687 1.754231 27 1 0 -2.935992 0.544718 2.209141 28 6 0 -2.132145 1.573396 0.462766 29 1 0 -3.078706 2.096260 0.386294 30 1 0 -1.416145 2.255927 0.912018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.962304 0.000000 3 C 2.563111 1.493654 0.000000 4 C 1.487008 2.573005 1.481207 0.000000 5 H 1.076803 3.839649 3.427441 2.197337 0.000000 6 H 2.609367 1.071913 2.197957 2.752162 3.340077 7 C 4.468676 1.507253 2.617510 3.962263 5.332991 8 H 4.966864 2.140200 3.172392 4.457130 5.689762 9 H 4.918044 2.134587 3.444443 4.668963 5.803933 10 C 5.245627 2.523612 2.912112 4.382534 6.179770 11 H 6.283182 3.453031 3.961292 5.439945 7.196875 12 H 5.257067 2.830561 3.094385 4.448707 6.273967 13 C 5.101228 2.889651 2.540342 3.909833 5.925957 14 H 6.011366 3.936331 3.461624 4.730441 6.837509 15 H 5.301740 3.087446 2.863969 4.151291 5.994877 16 C 3.936914 2.600093 1.510967 2.595191 4.753435 17 H 4.225874 3.420632 2.137697 2.756302 4.862115 18 H 4.258895 3.175854 2.140978 2.990159 5.155286 19 C 2.479219 3.940250 2.619279 1.527180 2.921096 20 H 2.933407 4.692715 3.374511 2.161342 2.992691 21 H 3.388551 4.138500 2.695219 2.162479 3.945580 22 C 2.716902 4.650479 3.609266 2.521517 3.157852 23 H 3.788175 5.444861 4.319001 3.410634 4.226653 24 H 2.800176 5.274552 4.326520 3.018369 2.879517 25 C 2.499767 4.003741 3.395374 2.689973 3.263348 26 H 2.911362 3.493519 2.904843 2.685421 3.860265 27 H 3.423268 4.920631 4.431787 3.770653 4.075678 28 C 1.525025 3.484022 3.296007 2.514441 2.243931 29 H 2.153528 4.472655 4.324816 3.378400 2.408472 30 H 2.168192 3.128406 3.384432 3.054534 2.981364 6 7 8 9 10 6 H 0.000000 7 C 2.231281 0.000000 8 H 2.609059 1.090429 0.000000 9 H 2.550176 1.086361 1.746101 0.000000 10 C 3.514020 1.540418 2.145872 2.174061 0.000000 11 H 4.354465 2.162795 2.424203 2.527644 1.084294 12 H 3.816762 2.164643 3.042839 2.473850 1.085687 13 C 3.910155 2.507177 2.788048 3.459378 1.537881 14 H 4.975200 3.457786 3.720735 4.308318 2.175002 15 H 3.957112 2.666538 2.509353 3.698419 2.153409 16 C 3.540784 3.035786 3.542031 3.969996 2.524284 17 H 4.233467 3.948354 4.265123 4.946866 3.465135 18 H 4.127264 3.578657 4.287942 4.338578 2.828453 19 C 4.239986 5.211294 5.776353 5.931619 5.291699 20 H 4.884563 5.984312 6.412597 6.766536 6.117320 21 H 4.677853 5.185568 5.776775 5.967279 4.950292 22 C 4.817928 5.963892 6.694232 6.469678 6.096924 23 H 5.740118 6.641529 7.420499 7.152866 6.555146 24 H 5.246484 6.684656 7.346495 7.165174 6.982608 25 C 4.111952 5.248403 6.109621 5.527577 5.513285 26 H 3.850345 4.543755 5.482882 4.827129 4.612856 27 H 4.986428 6.082022 7.000530 6.229064 6.311841 28 C 3.193384 4.865817 5.596001 5.056527 5.557009 29 H 4.028770 5.858000 6.542872 5.980957 6.622566 30 H 2.778580 4.340780 5.125778 4.325231 5.148675 11 12 13 14 15 11 H 0.000000 12 H 1.753797 0.000000 13 C 2.174523 2.158037 0.000000 14 H 2.466180 2.558146 1.084325 0.000000 15 H 2.549770 3.044841 1.085740 1.752155 0.000000 16 C 3.470786 2.692404 1.541763 2.159035 2.163488 17 H 4.306843 3.725572 2.166591 2.523279 2.449080 18 H 3.754338 2.568997 2.147279 2.408225 3.039943 19 C 6.349840 5.182729 4.595224 5.158855 4.978371 20 H 7.148851 6.122825 5.264172 5.802573 5.482375 21 H 5.960685 4.792349 4.097313 4.468144 4.594082 22 C 7.172521 5.750474 5.690177 6.235987 6.229334 23 H 7.599724 6.101724 6.082139 6.463016 6.719128 24 H 8.066090 6.699725 6.574957 7.181413 7.011513 25 C 6.566217 5.034645 5.505795 6.144764 6.140552 26 H 5.641505 4.038561 4.683658 5.261189 5.432289 27 H 7.327338 5.707563 6.420055 6.999568 7.122008 28 C 6.590273 5.284926 5.696311 6.536992 6.127439 29 H 7.644548 6.345328 6.766138 7.610270 7.159493 30 H 6.112368 4.840896 5.575711 6.452670 6.032789 16 17 18 19 20 16 C 0.000000 17 H 1.086603 0.000000 18 H 1.090787 1.747272 0.000000 19 C 3.069795 2.907057 3.090008 0.000000 20 H 3.784712 3.351864 3.952821 1.086529 0.000000 21 H 2.572181 2.296980 2.394930 1.081557 1.745753 22 C 4.195332 4.270334 3.912668 1.566847 2.183954 23 H 4.590216 4.596918 4.096674 2.188060 2.701599 24 H 5.081145 5.076399 4.920975 2.187396 2.356451 25 C 4.204750 4.650647 3.856156 2.546321 3.426161 26 H 3.491795 4.098359 3.003023 2.693112 3.737437 27 H 5.166865 5.639914 4.686715 3.493726 4.297269 28 C 4.544981 5.038204 4.536192 3.074972 3.770195 29 H 5.588412 6.008551 5.572972 3.752966 4.257265 30 H 4.658063 5.341803 4.651766 3.878177 4.672490 21 22 23 24 25 21 H 0.000000 22 C 2.183192 0.000000 23 H 2.357630 1.084248 0.000000 24 H 3.019013 1.084999 1.748633 0.000000 25 C 3.055990 1.542819 2.180771 2.151764 0.000000 26 H 2.863132 2.158431 2.574240 3.039308 1.084200 27 H 3.933755 2.179969 2.460309 2.561671 1.084686 28 C 3.864204 2.524187 3.473590 2.663203 1.554857 29 H 4.643571 2.942024 3.839934 2.691116 2.176056 30 H 4.523167 3.443956 4.306737 3.717864 2.176592 26 27 28 29 30 26 H 0.000000 27 H 1.750991 0.000000 28 C 2.174855 2.180407 0.000000 29 H 3.041203 2.398003 1.084072 0.000000 30 H 2.392103 2.630722 1.086430 1.750996 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 RotChk: IX=0 Diff= 2.71D-02 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 -1.691287 0.985276 -1.056383 2 6 0 1.189653 1.202461 -0.401970 3 6 0 0.538730 -0.139582 -0.480836 4 6 0 -0.871095 -0.247781 -0.922040 5 1 0 -2.335592 1.054050 -1.916410 6 1 0 0.705087 2.008325 -0.916536 7 6 0 2.640351 1.351443 -0.021060 8 1 0 3.252418 1.444152 -0.918731 9 1 0 2.778019 2.267774 0.546009 10 6 0 3.148496 0.138438 0.780997 11 1 0 4.216817 0.227938 0.943397 12 1 0 2.665401 0.111234 1.752900 13 6 0 2.817986 -1.149265 0.007911 14 1 0 3.293933 -2.008806 0.466630 15 1 0 3.198487 -1.063126 -1.005317 16 6 0 1.292345 -1.368634 -0.028602 17 1 0 1.055680 -2.204068 -0.681861 18 1 0 0.966897 -1.651471 0.973347 19 6 0 -1.740503 -1.430076 -0.499444 20 1 0 -2.209810 -1.885147 -1.367320 21 1 0 -1.143791 -2.194031 -0.019786 22 6 0 -2.847480 -0.927101 0.488800 23 1 0 -3.124425 -1.724184 1.169648 24 1 0 -3.737553 -0.649789 -0.066260 25 6 0 -2.341225 0.309055 1.260757 26 1 0 -1.372672 0.087546 1.694725 27 1 0 -3.015374 0.562097 2.071952 28 6 0 -2.213776 1.507128 0.277925 29 1 0 -3.182077 1.975150 0.141690 30 1 0 -1.544603 2.254185 0.695591 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7727176 0.5935063 0.5225986 Leave Link 202 at Fri Mar 23 10:14:27 2018, MaxMem= 31457280000 cpu: 0.3 elap: 0.0 (Enter /apps/gaussian/g16-a03/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 144 symmetry adapted cartesian basis functions of A symmetry. There are 144 symmetry adapted basis functions of A symmetry. 144 basis functions, 234 primitive gaussians, 144 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 708.6421360330 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Fri Mar 23 10:14:27 2018, MaxMem= 31457280000 cpu: 1.2 elap: 0.1 (Enter /apps/gaussian/g16-a03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 6.53D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Leave Link 302 at Fri Mar 23 10:14:27 2018, MaxMem= 31457280000 cpu: 2.8 elap: 0.1 (Enter /apps/gaussian/g16-a03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 23 10:14:27 2018, MaxMem= 31457280000 cpu: 0.6 elap: 0.0 (Enter /apps/gaussian/g16-a03/l401.exe) Initial guess from the checkpoint file: "CAS_S1_opt.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999963 0.005485 0.001758 -0.006335 Ang= 0.98 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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. Harris En= -463.124823586333 Leave Link 401 at Fri Mar 23 10:14:27 2018, MaxMem= 31457280000 cpu: 8.4 elap: 0.4 (Enter /apps/gaussian/g16-a03/l405.exe) Truncation Level= 99999 a= 2 b= 0 c= 2 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 4 no. active ELECTRONS (N)= 4 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 BOTTOM WEIGHT= 6 TOP WEIGHT= 14 Configuration 1 Symmetry 1 1100 Configuration 2 Symmetry 1 1ab0 Configuration 3 Symmetry 1 1010 Configuration 4 Symmetry 1 a1b0 Configuration 5 Symmetry 1 1a0b Configuration 6 Symmetry 1 ab10 Configuration 7 Symmetry 1 10ab Configuration 8 Symmetry 1 a10b Configuration 9 Symmetry 1 0110 Configuration 10 Symmetry 1 abab Configuration 11 Symmetry 1 1001 Configuration 12 Symmetry 1 aabb Configuration 13 Symmetry 1 01ab Configuration 14 Symmetry 1 ab01 Configuration 15 Symmetry 1 a01b Configuration 16 Symmetry 1 0101 Configuration 17 Symmetry 1 0a1b Configuration 18 Symmetry 1 a0b1 Configuration 19 Symmetry 1 0ab1 Configuration 20 Symmetry 1 0011 NO OF BASIS FUNCTIONS = 20 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 20 TERTIARY SPACE = 20 NO. OF ORBITALS = 4 NO. OF ELECTRONS = 4 NO. OF WEIGHTS = 9 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 3693 LenMCI= 1527. Leave Link 405 at Fri Mar 23 10:14:49 2018, MaxMem= 31457280000 cpu: 531.4 elap: 22.2 (Enter /apps/gaussian/g16-a03/l510.exe) Enter MCSCF program. NBasis= 144 NCore= 43 NVal= 4 NVirt= 97 IFrame=0 Acc= 1.00D-08. Memory needed for Incore Integrals: 60912900 Integrals KEPT IN MEMORY IBUJAK length= 229680 Integral file not found: evaluate integrals FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 2ND ORD PT ENERGY CV -0.000882 CU -0.010923 UV -0.001303 TOTAL -462.146936 ITN= 1 MaxIt= 64 E= -462.1338286800 DE=-4.62D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -462.1485220342 DE=-1.47D-02 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -462.1517937844 DE=-3.27D-03 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -462.1525710588 DE=-7.77D-04 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -462.1528587471 DE=-2.88D-04 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -462.1529034356 DE=-4.47D-05 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -462.1529141231 DE=-1.07D-05 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -462.1529176491 DE=-3.53D-06 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -462.1529189499 DE=-1.30D-06 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -462.1529194476 DE=-4.98D-07 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -462.1529196414 DE=-1.94D-07 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -462.1529197176 DE=-7.63D-08 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -462.1529197479 DE=-3.03D-08 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -462.1529197601 DE=-1.21D-08 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -462.1529197650 DE=-4.90D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -462.2463690 ( 2) 0.5961459 ( 1)-0.5433370 ( 3) 0.4177743 ( 10) 0.2396767 ( 5) 0.1621037 ( 4) 0.1579932 ( 19)-0.1083350 ( 16) 0.1073295 ( 12)-0.1011239 ( 7) 0.0959412 ( 20)-0.0827040 ( 6)-0.0806952 ( 14) 0.0665406 ( 17) 0.0622672 ( 18) 0.0359351 ( 15) 0.0167497 ( 11) 0.0136566 ( 9)-0.0072724 ( 13)-0.0036751 ( 8)-0.0026469 ( ( 2) EIGENVALUE -462.1529198 2.5429 eV ( 4) 0.6449922 ( 7) 0.4297044 ( 3)-0.3126283 ( 5)-0.2594944 ( 18) 0.2465474 ( 10) 0.1980289 ( 6) 0.1804167 ( 13)-0.1798941 ( 11) 0.1725530 ( 8) 0.1044803 ( 16)-0.0854198 ( 17)-0.0822453 ( 9) 0.0754741 ( 14)-0.0688007 ( 2) 0.0389480 ( 20) 0.0311308 ( 1) 0.0266594 ( 15)-0.0255820 ( 12) 0.0173320 ( 19)-0.0043908 ( Final one electron symbolic density matrix: 1 2 3 4 1 0.132861D+01 2 0.783013D-05 0.109843D+01 3 -0.162045D-04 0.534294D-05 0.102360D+01 4 -0.307707D-05 0.227156D-05 0.417976D-05 0.549353D+00 MCSCF converged. Leave Link 510 at Fri Mar 23 10:15:51 2018, MaxMem= 31457280000 cpu: 1377.2 elap: 57.4 (Enter /apps/gaussian/g16-a03/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. Leave Link 701 at Fri Mar 23 10:15:55 2018, MaxMem= 31457280000 cpu: 2.7 elap: 0.1 (Enter /apps/gaussian/g16-a03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 23 10:15:55 2018, MaxMem= 31457280000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-a03/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 300000000 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 300000000 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Mar 23 10:15:56 2018, MaxMem= 31457280000 cpu: 14.2 elap: 0.6 (Enter /apps/gaussian/g16-a03/l716.exe) Dipole =-3.83891062D-02-1.63505453D-01 2.19920909D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002006605 -0.000557105 -0.000745737 2 6 -0.001523744 -0.002606654 0.001974511 3 6 -0.002428568 0.001401200 -0.002086226 4 6 0.002070166 0.000656774 -0.001418388 5 1 -0.000158452 0.001186944 0.000255686 6 1 0.000171507 0.001020129 -0.000065375 7 6 0.001118312 0.000153066 -0.000942347 8 1 -0.000210059 0.000044279 -0.000108491 9 1 -0.000146416 -0.000100741 0.000020455 10 6 -0.000300457 0.000265785 -0.000079055 11 1 0.000063705 -0.000266184 -0.000283111 12 1 0.000186591 -0.000122832 0.000128403 13 6 0.000261348 0.000237663 -0.000171630 14 1 -0.000094528 -0.000014419 0.000367294 15 1 0.000121834 -0.000175392 0.000042773 16 6 0.000200608 -0.000814731 0.000252486 17 1 0.000495842 0.000376255 0.000380916 18 1 0.000207928 0.000287980 0.000096503 19 6 -0.000641464 -0.000776003 0.000735802 20 1 0.000295902 0.000668659 -0.000058860 21 1 -0.000531527 0.000315107 0.000451707 22 6 0.000229107 -0.001869932 0.000391555 23 1 0.000598009 -0.000023805 -0.000167955 24 1 -0.000060550 -0.000329591 0.000069556 25 6 -0.001928904 0.000362024 0.001551103 26 1 -0.000075556 0.000072549 0.000110411 27 1 -0.000035482 0.000117861 -0.000615555 28 6 0.000434668 0.001195248 0.000681160 29 1 -0.000394724 -0.000351831 -0.000004945 30 1 0.000068299 -0.000352303 -0.000762646 ------------------------------------------------------------------- Cartesian Forces: Max 0.002606654 RMS 0.000819740 Leave Link 716 at Fri Mar 23 10:15:56 2018, MaxMem= 31457280000 cpu: 0.5 elap: 0.0 (Enter /apps/gaussian/g16-a03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001935428 RMS 0.000447391 Search for a local minimum. Step number 6 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .44739D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 DE= -1.17D-03 DEPred=-1.11D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 9.67D-01 DXNew= 4.0363D+00 2.9002D+00 Trust test= 1.06D+00 RLast= 9.67D-01 DXMaxT set to 2.90D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00194 0.00348 0.00446 0.00604 0.00990 Eigenvalues --- 0.01154 0.01258 0.01360 0.01719 0.01744 Eigenvalues --- 0.02423 0.03009 0.03087 0.03137 0.04123 Eigenvalues --- 0.04286 0.04371 0.04407 0.04718 0.04892 Eigenvalues --- 0.04895 0.05277 0.05299 0.05778 0.05782 Eigenvalues --- 0.06148 0.06475 0.07036 0.07137 0.07679 Eigenvalues --- 0.07714 0.07835 0.07887 0.08529 0.08768 Eigenvalues --- 0.08814 0.09157 0.09260 0.09399 0.10786 Eigenvalues --- 0.11740 0.11906 0.12049 0.13255 0.15211 Eigenvalues --- 0.17500 0.17872 0.18518 0.19181 0.21131 Eigenvalues --- 0.21895 0.22400 0.22653 0.23266 0.24562 Eigenvalues --- 0.26545 0.27649 0.27820 0.28280 0.29525 Eigenvalues --- 0.29931 0.30116 0.30981 0.35016 0.35211 Eigenvalues --- 0.35232 0.35336 0.35340 0.35440 0.35454 Eigenvalues --- 0.35461 0.35490 0.35535 0.35614 0.35645 Eigenvalues --- 0.35670 0.35733 0.35840 0.36122 0.36298 Eigenvalues --- 0.36802 0.39169 0.50893 0.57358 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-6.60314254D-04. NNeg= 0 NGDIIS= 3 SimSw= 2.50D-01 Rises=F DC= -1.17D-03 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1841329730D-01 NUsed= 3 OKEnD=T EnDIS=F InvSVX: RCond= 6.68D-04 Info= 0 Equed=N FErr= 1.86D-13 BErr= 7.84D-17 DidBck=F Rises=F RFO-DIIS coefs: 0.94273 0.36749 -0.31022 Iteration 1 RMS(Cart)= 0.04497795 RMS(Int)= 0.00091120 Iteration 2 RMS(Cart)= 0.00108458 RMS(Int)= 0.00060021 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00060021 ITry= 1 IFail=0 DXMaxC= 1.65D-01 DCOld= 1.00D+10 DXMaxT= 2.90D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81004 0.00016 0.00095 -0.00268 -0.00159 2.80845 R2 2.03486 0.00008 -0.00062 0.00025 -0.00037 2.03449 R3 2.88188 0.00116 -0.00147 0.00413 0.00289 2.88477 R4 2.82260 -0.00104 -0.00006 -0.00563 -0.00563 2.81697 R5 2.02562 0.00077 0.00010 0.00174 0.00184 2.02746 R6 2.84830 0.00067 -0.00029 0.00188 0.00175 2.85005 R7 2.79907 -0.00194 0.00549 -0.00424 0.00125 2.80033 R8 2.85531 0.00117 -0.00081 0.00259 0.00167 2.85698 R9 2.88595 0.00143 0.00103 0.00337 0.00488 2.89083 R10 2.06061 -0.00002 0.00013 -0.00011 0.00002 2.06063 R11 2.05293 -0.00010 -0.00016 -0.00015 -0.00032 2.05261 R12 2.91097 -0.00026 0.00027 -0.00063 -0.00025 2.91072 R13 2.04902 0.00002 -0.00005 0.00005 -0.00000 2.04902 R14 2.05165 0.00005 0.00002 0.00007 0.00009 2.05174 R15 2.90617 -0.00070 0.00034 -0.00070 -0.00043 2.90574 R16 2.04908 0.00010 -0.00003 0.00014 0.00011 2.04919 R17 2.05175 -0.00002 0.00004 -0.00006 -0.00003 2.05173 R18 2.91351 0.00007 -0.00047 0.00092 0.00030 2.91381 R19 2.05338 -0.00065 0.00047 -0.00172 -0.00125 2.05214 R20 2.06129 -0.00006 0.00039 -0.00045 -0.00006 2.06123 R21 2.05324 -0.00032 0.00040 -0.00092 -0.00052 2.05272 R22 2.04385 -0.00035 0.00065 -0.00106 -0.00041 2.04343 R23 2.96091 -0.00018 -0.00152 -0.00058 -0.00213 2.95879 R24 2.04893 -0.00025 0.00000 -0.00056 -0.00055 2.04838 R25 2.05035 -0.00009 0.00042 -0.00030 0.00012 2.05047 R26 2.91551 0.00069 -0.00209 0.00529 0.00261 2.91811 R27 2.04884 -0.00005 0.00021 -0.00016 0.00005 2.04889 R28 2.04976 -0.00043 0.00038 -0.00124 -0.00086 2.04890 R29 2.93825 0.00121 -0.00277 0.00392 0.00094 2.93920 R30 2.04860 0.00018 0.00021 0.00064 0.00085 2.04944 R31 2.05306 -0.00049 0.00083 -0.00152 -0.00070 2.05236 A1 2.04334 0.00091 0.00151 0.00767 0.00857 2.05191 A2 1.97543 0.00009 0.00489 0.00813 0.01091 1.98634 A3 2.06229 -0.00128 0.00817 -0.01201 -0.00445 2.05784 A4 2.04108 0.00039 -0.00101 -0.00177 -0.00501 2.03607 A5 2.11952 0.00053 -0.00289 0.00016 -0.00489 2.11462 A6 2.07385 -0.00106 0.00250 -0.01165 -0.01139 2.06246 A7 2.08996 0.00001 -0.00045 0.00175 0.00141 2.09136 A8 2.09174 -0.00086 0.00262 -0.00459 -0.00247 2.08926 A9 2.09955 0.00085 -0.00238 0.00290 0.00066 2.10022 A10 2.08441 -0.00007 -0.00488 0.00193 -0.00258 2.08183 A11 1.93152 0.00005 0.00515 0.00519 0.00948 1.94100 A12 2.11295 -0.00008 -0.00222 -0.00262 -0.00459 2.10836 A13 1.91836 -0.00021 0.00081 -0.00181 -0.00089 1.91747 A14 1.91480 0.00005 -0.00040 -0.00163 -0.00209 1.91271 A15 1.95115 -0.00005 -0.00063 0.00213 0.00139 1.95254 A16 1.86176 0.00004 0.00008 0.00061 0.00068 1.86244 A17 1.88643 0.00039 -0.00002 0.00161 0.00156 1.88799 A18 1.92902 -0.00021 0.00022 -0.00095 -0.00064 1.92838 A19 1.91559 0.00030 0.00056 -0.00004 0.00070 1.91629 A20 1.91671 -0.00011 -0.00093 0.00115 0.00027 1.91698 A21 1.90362 0.00005 -0.00137 0.00349 0.00172 1.90534 A22 1.88221 0.00002 0.00034 -0.00050 -0.00022 1.88199 A23 1.93494 -0.00026 0.00137 -0.00395 -0.00254 1.93240 A24 1.91071 0.00001 0.00004 -0.00017 0.00005 1.91076 A25 1.93558 -0.00020 0.00144 -0.00353 -0.00193 1.93365 A26 1.90432 0.00008 -0.00039 0.00147 0.00098 1.90531 A27 1.92166 0.00011 -0.00262 0.00416 0.00142 1.92308 A28 1.87953 0.00005 0.00021 -0.00002 0.00018 1.87971 A29 1.90877 0.00010 0.00248 -0.00353 -0.00096 1.90781 A30 1.91344 -0.00015 -0.00108 0.00141 0.00029 1.91373 A31 1.96589 0.00039 -0.00165 0.00336 0.00111 1.96700 A32 1.91434 0.00017 -0.00032 0.00024 0.00022 1.91457 A33 1.91456 -0.00021 0.00235 -0.00238 0.00003 1.91459 A34 1.91682 -0.00059 0.00049 -0.00202 -0.00149 1.91533 A35 1.88639 0.00002 -0.00031 -0.00126 -0.00127 1.88512 A36 1.86282 0.00021 -0.00047 0.00196 0.00141 1.86423 A37 1.92742 -0.00055 0.00598 -0.00581 0.00104 1.92846 A38 1.93421 -0.00003 -0.00229 -0.00236 -0.00443 1.92978 A39 1.90521 0.00094 -0.00290 0.01302 0.00807 1.91328 A40 1.87204 0.00039 -0.00148 0.00275 0.00107 1.87310 A41 1.91037 -0.00033 0.00142 -0.00021 0.00156 1.91193 A42 1.91433 -0.00046 -0.00043 -0.00773 -0.00755 1.90678 A43 1.91827 0.00020 0.00239 -0.00552 -0.00204 1.91623 A44 1.91660 -0.00049 0.00222 -0.00429 -0.00162 1.91499 A45 1.91873 0.00004 -0.00624 0.00834 -0.00075 1.91799 A46 1.87507 0.00006 0.00053 -0.00045 -0.00038 1.87468 A47 1.93761 0.00013 0.00350 0.00130 0.00601 1.94362 A48 1.89692 0.00004 -0.00206 0.00037 -0.00127 1.89564 A49 1.90680 -0.00020 0.00046 -0.00177 -0.00107 1.90573 A50 1.93603 0.00006 0.00160 0.00255 0.00539 1.94143 A51 1.90498 0.00031 -0.00794 0.00792 -0.00264 1.90234 A52 1.87920 0.00013 0.00050 0.00003 0.00002 1.87923 A53 1.91475 -0.00057 0.00316 -0.00540 -0.00173 1.91302 A54 1.92188 0.00025 0.00261 -0.00359 -0.00002 1.92186 A55 1.89385 0.00047 -0.00209 0.01083 0.00640 1.90026 A56 1.92176 -0.00025 -0.00185 -0.00501 -0.00671 1.91505 A57 1.93974 -0.00036 0.00278 -0.00192 0.00192 1.94166 A58 1.91653 -0.00025 0.00015 -0.00921 -0.00828 1.90824 A59 1.91487 0.00008 0.00292 0.00275 0.00603 1.92090 A60 1.87717 0.00029 -0.00168 0.00224 0.00033 1.87750 D1 2.41395 -0.00022 -0.02987 -0.03283 -0.06262 2.35134 D2 -1.29006 -0.00041 -0.03350 -0.02630 -0.06007 -1.35013 D3 -1.37859 -0.00111 -0.01014 -0.03219 -0.04274 -1.42133 D4 1.20058 -0.00130 -0.01377 -0.02566 -0.04020 1.16039 D5 -0.47342 0.00014 0.02207 0.00234 0.02488 -0.44854 D6 -2.57145 0.00031 0.02454 0.00992 0.03508 -2.53636 D7 1.63353 0.00033 0.02598 0.01158 0.03779 1.67132 D8 2.00961 0.00013 0.03898 0.01101 0.05008 2.05968 D9 -0.08842 0.00029 0.04145 0.01859 0.06028 -0.02813 D10 -2.16663 0.00032 0.04290 0.02025 0.06299 -2.10364 D11 -0.28310 0.00022 -0.01328 0.00547 -0.00767 -0.29077 D12 2.92515 0.00014 -0.00574 0.00438 -0.00107 2.92408 D13 -3.09036 0.00088 0.00729 0.05173 0.05855 -3.03181 D14 0.11789 0.00080 0.01483 0.05064 0.06514 0.18304 D15 1.69563 -0.00028 -0.01283 -0.03009 -0.04269 1.65294 D16 -2.54564 -0.00032 -0.01249 -0.03136 -0.04361 -2.58924 D17 -0.39925 -0.00060 -0.01293 -0.03228 -0.04495 -0.44420 D18 -1.10554 0.00012 0.00830 0.01513 0.02329 -1.08225 D19 0.93638 0.00007 0.00864 0.01385 0.02237 0.95874 D20 3.08277 -0.00020 0.00819 0.01293 0.02102 3.10379 D21 -0.18227 -0.00002 0.03001 0.00717 0.03691 -0.14536 D22 -2.70214 0.00014 0.03201 -0.00279 0.02950 -2.67264 D23 2.89236 -0.00001 0.02246 0.00797 0.03015 2.92251 D24 0.37249 0.00016 0.02446 -0.00198 0.02274 0.39523 D25 -0.35038 -0.00040 -0.01064 -0.03250 -0.04336 -0.39374 D26 -2.49097 -0.00003 -0.00988 -0.03240 -0.04236 -2.53334 D27 1.75150 -0.00026 -0.01049 -0.03353 -0.04422 1.70728 D28 2.85824 -0.00045 -0.00304 -0.03355 -0.03675 2.82149 D29 0.71765 -0.00008 -0.00228 -0.03345 -0.03576 0.68189 D30 -1.32306 -0.00031 -0.00289 -0.03458 -0.03762 -1.36068 D31 1.47218 0.00038 0.01986 0.01725 0.03727 1.50945 D32 -2.73906 0.00050 0.02050 0.01547 0.03646 -2.70260 D33 -0.62886 0.00053 0.01629 0.01284 0.02951 -0.59935 D34 -2.24244 0.00020 0.01522 0.02566 0.04071 -2.20173 D35 -0.17050 0.00032 0.01586 0.02387 0.03990 -0.13060 D36 1.93971 0.00034 0.01165 0.02125 0.03294 1.97265 D37 3.03394 -0.00010 0.00954 -0.00408 0.00551 3.03945 D38 -1.18292 0.00004 0.00974 -0.00403 0.00583 -1.17710 D39 0.91096 0.00001 0.00836 -0.00140 0.00711 0.91807 D40 0.92044 -0.00007 0.00894 -0.00423 0.00471 0.92516 D41 2.98677 0.00007 0.00915 -0.00417 0.00503 2.99180 D42 -1.20253 0.00004 0.00776 -0.00154 0.00631 -1.19622 D43 -1.11096 -0.00023 0.00874 -0.00537 0.00334 -1.10761 D44 0.95537 -0.00009 0.00894 -0.00532 0.00366 0.95903 D45 3.04925 -0.00012 0.00756 -0.00269 0.00495 3.05420 D46 2.98932 0.00028 -0.00695 0.02304 0.01611 3.00544 D47 0.92182 0.00028 -0.00784 0.02427 0.01644 0.93826 D48 -1.17888 0.00035 -0.00462 0.01906 0.01458 -1.16429 D49 0.87813 0.00004 -0.00763 0.02331 0.01572 0.89385 D50 -1.18938 0.00005 -0.00851 0.02455 0.01605 -1.17332 D51 2.99311 0.00012 -0.00530 0.01933 0.01420 3.00731 D52 -1.19628 0.00018 -0.00891 0.02646 0.01752 -1.17875 D53 3.01940 0.00018 -0.00980 0.02770 0.01785 3.03726 D54 0.91871 0.00025 -0.00658 0.02248 0.01600 0.93470 D55 0.87474 0.00003 0.00543 0.00063 0.00582 0.88057 D56 3.01394 0.00008 0.00423 0.00180 0.00580 3.01974 D57 -1.24325 0.00003 0.00375 0.00234 0.00596 -1.23729 D58 3.00568 -0.00008 0.00718 -0.00339 0.00371 3.00939 D59 -1.13830 -0.00002 0.00597 -0.00221 0.00368 -1.13462 D60 0.88769 -0.00008 0.00550 -0.00167 0.00385 0.89153 D61 -1.22045 -0.00004 0.00827 -0.00467 0.00354 -1.21691 D62 0.91875 0.00001 0.00706 -0.00349 0.00351 0.92226 D63 2.94474 -0.00004 0.00659 -0.00295 0.00367 2.94842 D64 -2.63485 -0.00017 -0.02749 0.00557 -0.02144 -2.65629 D65 1.58918 -0.00008 -0.03081 0.01201 -0.01878 1.57039 D66 -0.49705 0.00015 -0.02549 0.00906 -0.01575 -0.51280 D67 1.53686 0.00012 -0.03388 0.00474 -0.02876 1.50811 D68 -0.52229 0.00021 -0.03720 0.01119 -0.02610 -0.54839 D69 -2.60852 0.00044 -0.03188 0.00824 -0.02307 -2.63159 D70 -0.51256 0.00011 -0.03269 0.00604 -0.02656 -0.53913 D71 -2.57172 0.00020 -0.03601 0.01249 -0.02390 -2.59562 D72 1.62524 0.00043 -0.03069 0.00954 -0.02088 1.60437 D73 -0.89278 -0.00052 0.03678 -0.02988 0.00703 -0.88576 D74 -2.96170 -0.00059 0.03507 -0.03036 0.00439 -2.95730 D75 1.20087 -0.00115 0.03586 -0.03275 0.00270 1.20358 D76 1.23355 -0.00015 0.03820 -0.03033 0.00795 1.24150 D77 -0.83537 -0.00023 0.03649 -0.03081 0.00532 -0.83005 D78 -2.95598 -0.00078 0.03727 -0.03319 0.00363 -2.95235 D79 -2.99097 0.00002 0.03963 -0.02989 0.01023 -2.98074 D80 1.22330 -0.00005 0.03792 -0.03037 0.00760 1.23090 D81 -0.89732 -0.00060 0.03871 -0.03276 0.00591 -0.89141 D82 -0.66729 0.00050 -0.03091 0.01918 -0.01072 -0.67801 D83 1.43399 0.00034 -0.03458 0.01419 -0.01995 1.41403 D84 -2.78956 0.00059 -0.03474 0.01306 -0.02092 -2.81048 D85 1.42146 0.00010 -0.03344 0.01859 -0.01466 1.40680 D86 -2.76045 -0.00006 -0.03711 0.01360 -0.02389 -2.78434 D87 -0.70081 0.00019 -0.03727 0.01247 -0.02486 -0.72568 D88 -2.79646 0.00006 -0.02950 0.01317 -0.01569 -2.81216 D89 -0.69519 -0.00010 -0.03318 0.00818 -0.02493 -0.72012 D90 1.36444 0.00015 -0.03333 0.00705 -0.02589 1.33855 Item Value Threshold Converged? Maximum Force 0.001935 0.000450 NO RMS Force 0.000447 0.000300 NO Maximum Displacement 0.165132 0.001800 NO RMS Displacement 0.044773 0.001200 NO Predicted change in Energy=-3.252352D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Mar 23 10:15:56 2018, MaxMem= 31457280000 cpu: 1.1 elap: 0.1 (Enter /apps/gaussian/g16-a03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.651129 1.127346 -0.906754 2 6 0 1.234027 1.151121 -0.263285 3 6 0 0.523869 -0.145907 -0.451716 4 6 0 -0.899019 -0.153796 -0.865559 5 1 0 -2.264705 1.317301 -1.770771 6 1 0 0.774324 2.018849 -0.695496 7 6 0 2.714757 1.196143 0.019591 8 1 0 3.265822 1.332758 -0.911388 9 1 0 2.940130 2.055250 0.644860 10 6 0 3.211345 -0.100725 0.685933 11 1 0 4.291252 -0.075058 0.779917 12 1 0 2.792703 -0.185707 1.684099 13 6 0 2.767443 -1.305248 -0.160505 14 1 0 3.216836 -2.220900 0.207625 15 1 0 3.099373 -1.163080 -1.184425 16 6 0 1.231930 -1.441747 -0.127461 17 1 0 0.917360 -2.214564 -0.822496 18 1 0 0.944655 -1.778170 0.869555 19 6 0 -1.815444 -1.321995 -0.497258 20 1 0 -2.294659 -1.724026 -1.385327 21 1 0 -1.246474 -2.124004 -0.047429 22 6 0 -2.908282 -0.834855 0.512636 23 1 0 -3.227107 -1.662434 1.135869 24 1 0 -3.779033 -0.483778 -0.031328 25 6 0 -2.355971 0.329637 1.363203 26 1 0 -1.398104 0.042072 1.781938 27 1 0 -3.019486 0.562253 2.188546 28 6 0 -2.174489 1.578738 0.454386 29 1 0 -3.130552 2.075970 0.332378 30 1 0 -1.495123 2.284768 0.922910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.956137 0.000000 3 C 2.561025 1.490675 0.000000 4 C 1.486167 2.572048 1.481870 0.000000 5 H 1.076607 3.813300 3.414239 2.201961 0.000000 6 H 2.592726 1.072887 2.192790 2.747615 3.299103 7 C 4.463610 1.508180 2.612130 3.957930 5.292931 8 H 4.921242 2.140378 3.148977 4.422425 5.596919 9 H 4.934387 2.133768 3.447592 4.679778 5.785340 10 C 5.261983 2.525454 2.918701 4.393750 6.167116 11 H 6.293054 3.455200 3.964229 5.445430 7.171140 12 H 5.308887 2.829997 3.116231 4.486713 6.306547 13 C 5.098841 2.897529 2.542145 3.907159 5.898579 14 H 6.012461 3.940027 3.463004 4.729155 6.817640 15 H 5.281139 3.111839 2.864389 4.136118 5.938806 16 C 3.939489 2.596424 1.511851 2.597027 4.747554 17 H 4.215756 3.426489 2.138142 2.747335 4.847559 18 H 4.281985 3.154014 2.141751 3.008047 5.182012 19 C 2.488767 3.933233 2.618710 1.529761 2.964719 20 H 2.962007 4.687971 3.362467 2.164160 3.065800 21 H 3.387250 4.114112 2.685224 2.161430 3.981116 22 C 2.728614 4.658849 3.631016 2.529901 3.203110 23 H 3.799854 5.456687 4.346274 3.420774 4.272423 24 H 2.808926 5.278017 4.336570 3.016506 2.926215 25 C 2.507160 4.025964 3.437085 2.706252 3.287188 26 H 2.910482 3.512981 2.952714 2.701238 3.872847 27 H 3.431124 4.944756 4.475247 3.786379 4.100729 28 C 1.526553 3.509401 3.328146 2.524035 2.242279 29 H 2.150355 4.501079 4.348141 3.374411 2.397604 30 H 2.170630 3.184412 3.445883 3.082298 2.963810 6 7 8 9 10 6 H 0.000000 7 C 2.225641 0.000000 8 H 2.593240 1.090439 0.000000 9 H 2.547273 1.086195 1.746418 0.000000 10 C 3.512836 1.540285 2.146923 2.173355 0.000000 11 H 4.350871 2.163188 2.427749 2.526259 1.084293 12 H 3.820523 2.164756 3.044032 2.474599 1.085733 13 C 3.912590 2.508419 2.787702 3.459968 1.537654 14 H 4.975637 3.458847 3.726000 4.307342 2.173465 15 H 3.971093 2.676475 2.516240 3.705306 2.153921 16 C 3.536636 3.029665 3.528334 3.967798 2.525477 17 H 4.237732 3.946222 4.255193 4.947327 3.464973 18 H 4.110444 3.564020 4.270532 4.327530 2.825848 19 C 4.231718 5.208731 5.747912 5.943544 5.306604 20 H 4.889134 5.966191 6.362978 6.768132 6.102565 21 H 4.654766 5.169064 5.749473 5.955928 4.950113 22 C 4.812982 5.998885 6.696712 6.524884 6.165939 23 H 5.737350 6.687547 7.437779 7.217830 6.640409 24 H 5.238064 6.707759 7.328321 7.214641 7.037512 25 C 4.109796 5.316805 6.146916 5.616267 5.624848 26 H 3.842495 4.620971 5.538238 4.915903 4.740109 27 H 4.983208 6.163419 7.050416 6.334748 6.443651 28 C 3.195532 4.923429 5.614520 5.140299 5.646363 29 H 4.038297 5.919423 6.558423 6.078755 6.714362 30 H 2.800061 4.441192 5.190142 4.449884 5.281816 11 12 13 14 15 11 H 0.000000 12 H 1.753692 0.000000 13 C 2.172499 2.157909 0.000000 14 H 2.467088 2.549877 1.084386 0.000000 15 H 2.542244 3.045937 1.085726 1.752308 0.000000 16 C 3.471401 2.701000 1.541923 2.158522 2.163832 17 H 4.304457 3.730441 2.165155 2.519679 2.449038 18 H 3.756106 2.571906 2.146447 2.407689 3.039733 19 C 6.362214 5.223456 4.595274 5.160304 4.965167 20 H 7.126121 6.137512 5.224983 5.758556 5.426841 21 H 5.962305 4.803138 4.098131 4.471642 4.593748 22 C 7.244447 5.856189 5.734827 6.287386 6.251373 23 H 7.692345 6.222491 6.143517 6.534365 6.757031 24 H 8.121248 6.798474 6.599079 7.212273 7.007392 25 C 6.685026 5.184342 5.589625 6.236729 6.203176 26 H 5.778108 4.198133 4.789586 5.375609 5.520778 27 H 7.472435 5.881790 6.518754 7.110676 7.196815 28 C 6.681827 5.412805 5.754838 6.600343 6.165784 29 H 7.740180 6.482845 6.816298 7.666029 7.183600 30 H 6.250709 5.006807 5.677277 6.558601 6.118653 16 17 18 19 20 16 C 0.000000 17 H 1.085943 0.000000 18 H 1.090756 1.747633 0.000000 19 C 3.072064 2.893213 3.113587 0.000000 20 H 3.754828 3.297647 3.947225 1.086252 0.000000 21 H 2.571840 2.300241 2.400314 1.081338 1.746038 22 C 4.233131 4.280387 3.982758 1.565722 2.183901 23 H 4.639797 4.616996 4.181856 2.185359 2.688807 24 H 5.102617 5.067315 4.979987 2.185264 2.361122 25 C 4.270002 4.686677 3.947236 2.545854 3.431575 26 H 3.572758 4.151729 3.103908 2.688789 3.735570 27 H 5.239699 5.681183 4.788709 3.494803 4.304069 28 C 4.589724 5.057578 4.601115 3.073889 3.782490 29 H 5.622903 6.010658 5.634738 3.736840 4.253140 30 H 4.735717 5.395416 4.739497 3.889502 4.694427 21 22 23 24 25 21 H 0.000000 22 C 2.176507 0.000000 23 H 2.352902 1.083954 0.000000 24 H 3.017359 1.085062 1.748200 0.000000 25 C 3.039938 1.544200 2.186070 2.152084 0.000000 26 H 2.839271 2.158881 2.582246 3.038630 1.084225 27 H 3.919073 2.184708 2.469912 2.568838 1.084229 28 C 3.850107 2.523346 3.475287 2.657903 1.555357 29 H 4.618851 2.924859 3.824995 2.665543 2.170773 30 H 4.521134 3.449259 4.315730 3.713712 2.181159 26 27 28 29 30 26 H 0.000000 27 H 1.750657 0.000000 28 C 2.174054 2.180498 0.000000 29 H 3.039629 2.397714 1.084519 0.000000 30 H 2.403545 2.625371 1.086062 1.751271 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 RotChk: IX=0 Diff= 9.86D-03 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 -1.674990 0.982208 -1.058421 2 6 0 1.182186 1.211712 -0.335497 3 6 0 0.549116 -0.132891 -0.451168 4 6 0 -0.857027 -0.248986 -0.904184 5 1 0 -2.269321 1.076916 -1.951105 6 1 0 0.690986 2.020184 -0.841640 7 6 0 2.648343 1.358884 -0.014047 8 1 0 3.221402 1.460763 -0.936154 9 1 0 2.806794 2.270739 0.554488 10 6 0 3.191714 0.141373 0.757247 11 1 0 4.265046 0.233734 0.880209 12 1 0 2.745855 0.102995 1.746466 13 6 0 2.840907 -1.142133 -0.013419 14 1 0 3.326479 -2.003382 0.431960 15 1 0 3.198001 -1.053430 -1.034897 16 6 0 1.314661 -1.361439 -0.014931 17 1 0 1.064842 -2.197190 -0.661756 18 1 0 1.013426 -1.643006 0.994884 19 6 0 -1.721046 -1.437951 -0.479916 20 1 0 -2.148758 -1.927046 -1.350428 21 1 0 -1.124893 -2.173642 0.042244 22 6 0 -2.870826 -0.943285 0.460719 23 1 0 -3.165010 -1.741875 1.132036 24 1 0 -3.740915 -0.680123 -0.131775 25 6 0 -2.409813 0.306686 1.241483 26 1 0 -1.452093 0.102908 1.707091 27 1 0 -3.111445 0.558923 2.028656 28 6 0 -2.265971 1.497534 0.251368 29 1 0 -3.242820 1.930937 0.066680 30 1 0 -1.641098 2.271318 0.687628 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7910580 0.5855910 0.5144884 Leave Link 202 at Fri Mar 23 10:15:56 2018, MaxMem= 31457280000 cpu: 0.2 elap: 0.0 (Enter /apps/gaussian/g16-a03/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 144 symmetry adapted cartesian basis functions of A symmetry. There are 144 symmetry adapted basis functions of A symmetry. 144 basis functions, 234 primitive gaussians, 144 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 707.1502314400 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Fri Mar 23 10:15:56 2018, MaxMem= 31457280000 cpu: 1.1 elap: 0.1 (Enter /apps/gaussian/g16-a03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 6.58D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Leave Link 302 at Fri Mar 23 10:15:56 2018, MaxMem= 31457280000 cpu: 2.5 elap: 0.1 (Enter /apps/gaussian/g16-a03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 23 10:15:56 2018, MaxMem= 31457280000 cpu: 0.6 elap: 0.0 (Enter /apps/gaussian/g16-a03/l401.exe) Initial guess from the checkpoint file: "CAS_S1_opt.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999995 -0.000408 0.002158 -0.002482 Ang= -0.38 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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. Harris En= -463.120268106802 Leave Link 401 at Fri Mar 23 10:15:56 2018, MaxMem= 31457280000 cpu: 8.3 elap: 0.4 (Enter /apps/gaussian/g16-a03/l405.exe) Truncation Level= 99999 a= 2 b= 0 c= 2 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 4 no. active ELECTRONS (N)= 4 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 BOTTOM WEIGHT= 6 TOP WEIGHT= 14 Configuration 1 Symmetry 1 1100 Configuration 2 Symmetry 1 1ab0 Configuration 3 Symmetry 1 1010 Configuration 4 Symmetry 1 a1b0 Configuration 5 Symmetry 1 1a0b Configuration 6 Symmetry 1 ab10 Configuration 7 Symmetry 1 10ab Configuration 8 Symmetry 1 a10b Configuration 9 Symmetry 1 0110 Configuration 10 Symmetry 1 abab Configuration 11 Symmetry 1 1001 Configuration 12 Symmetry 1 aabb Configuration 13 Symmetry 1 01ab Configuration 14 Symmetry 1 ab01 Configuration 15 Symmetry 1 a01b Configuration 16 Symmetry 1 0101 Configuration 17 Symmetry 1 0a1b Configuration 18 Symmetry 1 a0b1 Configuration 19 Symmetry 1 0ab1 Configuration 20 Symmetry 1 0011 NO OF BASIS FUNCTIONS = 20 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 20 TERTIARY SPACE = 20 NO. OF ORBITALS = 4 NO. OF ELECTRONS = 4 NO. OF WEIGHTS = 9 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 3693 LenMCI= 1527. Leave Link 405 at Fri Mar 23 10:16:15 2018, MaxMem= 31457280000 cpu: 454.8 elap: 19.0 (Enter /apps/gaussian/g16-a03/l510.exe) Enter MCSCF program. NBasis= 144 NCore= 43 NVal= 4 NVirt= 97 IFrame=0 Acc= 1.00D-08. Memory needed for Incore Integrals: 60912900 Integrals KEPT IN MEMORY IBUJAK length= 229680 Integral file not found: evaluate integrals FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 2ND ORD PT ENERGY CV -0.000215 CU -0.002348 UV -0.000294 TOTAL -462.152020 ITN= 1 MaxIt= 64 E= -462.1491634358 DE=-4.62D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -462.1527259201 DE=-3.56D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -462.1532148273 DE=-4.89D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -462.1532968696 DE=-8.20D-05 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -462.1533443309 DE=-4.75D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -462.1533509474 DE=-6.62D-06 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -462.1533531777 DE=-2.23D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -462.1533540215 DE=-8.44D-07 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -462.1533543507 DE=-3.29D-07 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -462.1533544810 DE=-1.30D-07 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -462.1533545332 DE=-5.22D-08 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -462.1533545543 DE=-2.11D-08 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -462.1533545629 DE=-8.60D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -462.2457540 ( 2) 0.7661316 ( 1) 0.3847109 ( 3)-0.3021726 ( 10) 0.2423967 ( 5)-0.1690979 ( 19)-0.1426774 ( 4) 0.1391166 ( 6) 0.1186621 ( 12)-0.0892212 ( 16)-0.0788117 ( 14)-0.0704856 ( 7) 0.0666268 ( 17)-0.0650929 ( 20) 0.0595557 ( 18) 0.0277431 ( 15)-0.0149732 ( 9) 0.0118793 ( 11)-0.0083312 ( 13) 0.0034239 ( 8) 0.0033483 ( ( 2) EIGENVALUE -462.1533546 2.5143 eV ( 4) 0.6712256 ( 7) 0.4960005 ( 3) 0.2686158 ( 18) 0.2638866 ( 13)-0.2069003 ( 5) 0.1800906 ( 10) 0.1556291 ( 11)-0.1367012 ( 6)-0.1223971 ( 8)-0.1015874 ( 16) 0.0737328 ( 1)-0.0676608 ( 17) 0.0535822 ( 14) 0.0484572 ( 20)-0.0388444 ( 9)-0.0298252 ( 15) 0.0193665 ( 12)-0.0100272 ( 19) 0.0085294 ( 2)-0.0044267 ( Final one electron symbolic density matrix: 1 2 3 4 1 0.132030D+01 2 0.461430D-05 0.110620D+01 3 0.208103D-04 -0.111200D-04 0.101898D+01 4 -0.264560D-05 0.146304D-05 -0.142517D-04 0.554523D+00 MCSCF converged. Leave Link 510 at Fri Mar 23 10:17:10 2018, MaxMem= 31457280000 cpu: 1222.8 elap: 51.0 (Enter /apps/gaussian/g16-a03/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. Leave Link 701 at Fri Mar 23 10:17:14 2018, MaxMem= 31457280000 cpu: 2.8 elap: 0.1 (Enter /apps/gaussian/g16-a03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 23 10:17:14 2018, MaxMem= 31457280000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-a03/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 300000000 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 300000000 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Mar 23 10:17:15 2018, MaxMem= 31457280000 cpu: 14.4 elap: 0.6 (Enter /apps/gaussian/g16-a03/l716.exe) Dipole =-4.34656111D-02-1.61528681D-01 1.90740502D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000418190 0.000391371 0.000151277 2 6 -0.000271994 -0.001227150 0.000946308 3 6 -0.001676545 0.000240632 -0.001691568 4 6 0.001205130 -0.001080844 -0.000801334 5 1 0.000212142 0.000901146 -0.000119177 6 1 -0.000048793 0.000850787 0.000631413 7 6 0.001009671 0.000111994 -0.000624726 8 1 -0.000177422 -0.000044513 -0.000075253 9 1 -0.000064243 -0.000057883 0.000004142 10 6 -0.000258804 0.000177294 -0.000116367 11 1 0.000101444 -0.000106081 -0.000200243 12 1 0.000114490 -0.000054085 0.000047073 13 6 0.000206084 0.000372457 -0.000100429 14 1 -0.000067556 -0.000063849 0.000256183 15 1 0.000059776 -0.000083642 0.000037964 16 6 -0.000102514 -0.000480344 0.000327282 17 1 0.000250986 0.000203210 0.000237930 18 1 0.000046197 0.000263804 0.000104910 19 6 -0.000134426 -0.000089612 0.001471517 20 1 0.000133389 0.000603497 -0.000192118 21 1 -0.000203626 -0.000020126 0.000106169 22 6 0.000215453 -0.000262493 -0.000532076 23 1 0.000703577 0.000169685 0.000361360 24 1 -0.000246951 -0.000276600 0.000167907 25 6 -0.000218977 0.000050235 0.000150548 26 1 0.000051201 -0.000114288 0.000312347 27 1 -0.000431847 -0.000038688 -0.000662076 28 6 -0.001138374 0.000043698 0.000095327 29 1 -0.000048015 0.000171616 0.000126411 30 1 0.000362357 -0.000551226 -0.000420702 ------------------------------------------------------------------- Cartesian Forces: Max 0.001691568 RMS 0.000505603 Leave Link 716 at Fri Mar 23 10:17:15 2018, MaxMem= 31457280000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-a03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000977540 RMS 0.000295958 Search for a local minimum. Step number 7 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .29596D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 DE= -4.35D-04 DEPred=-3.25D-04 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 2.71D-01 DXNew= 4.8775D+00 8.1333D-01 Trust test= 1.34D+00 RLast= 2.71D-01 DXMaxT set to 2.90D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00115 0.00348 0.00451 0.00601 0.00627 Eigenvalues --- 0.01146 0.01244 0.01353 0.01669 0.01803 Eigenvalues --- 0.02433 0.02913 0.03088 0.03148 0.04129 Eigenvalues --- 0.04358 0.04368 0.04522 0.04820 0.04893 Eigenvalues --- 0.04898 0.05275 0.05293 0.05778 0.05784 Eigenvalues --- 0.06126 0.06455 0.07113 0.07262 0.07692 Eigenvalues --- 0.07703 0.07857 0.08108 0.08647 0.08810 Eigenvalues --- 0.08913 0.09134 0.09276 0.09427 0.11032 Eigenvalues --- 0.11652 0.11912 0.12056 0.13310 0.14786 Eigenvalues --- 0.17570 0.17777 0.18412 0.19040 0.21239 Eigenvalues --- 0.22168 0.22434 0.22706 0.23139 0.25038 Eigenvalues --- 0.26651 0.27643 0.27847 0.28208 0.29539 Eigenvalues --- 0.30105 0.30903 0.31222 0.35015 0.35211 Eigenvalues --- 0.35232 0.35336 0.35339 0.35433 0.35453 Eigenvalues --- 0.35457 0.35488 0.35553 0.35605 0.35645 Eigenvalues --- 0.35696 0.35745 0.35838 0.36118 0.36288 Eigenvalues --- 0.36803 0.39879 0.51112 0.58174 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-9.95046155D-04. NNeg= 0 NGDIIS= 4 SimSw= 2.50D-01 Rises=F DC= -4.35D-04 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.3720336645D-01 NUsed= 4 OKEnD=T EnDIS=F InvSVX: RCond= 3.45D-04 Info= 0 Equed=N FErr= 3.86D-13 BErr= 8.02D-17 Old DIIS coefficients: 4.66978 -4.08458 0.70892 -0.29412 DidBck=F Rises=F RFO-DIIS coefs: 2.75526 -2.00000 0.41828 -0.17354 Iteration 1 RMS(Cart)= 0.12410173 RMS(Int)= 0.00511376 Iteration 2 RMS(Cart)= 0.00825389 RMS(Int)= 0.00083207 Iteration 3 RMS(Cart)= 0.00003368 RMS(Int)= 0.00083184 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00083184 ITry= 1 IFail=0 DXMaxC= 5.01D-01 DCOld= 1.00D+10 DXMaxT= 2.90D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80845 0.00093 -0.00194 0.00209 -0.00006 2.80839 R2 2.03449 0.00013 -0.00051 0.00004 -0.00046 2.03403 R3 2.88477 0.00025 0.00316 -0.00023 0.00303 2.88779 R4 2.81697 0.00040 -0.00807 -0.00204 -0.01047 2.80649 R5 2.02746 0.00045 0.00324 0.00094 0.00418 2.03164 R6 2.85005 0.00061 0.00244 0.00383 0.00623 2.85628 R7 2.80033 -0.00090 0.00323 0.00226 0.00548 2.80581 R8 2.85698 0.00049 0.00258 -0.00091 0.00108 2.85807 R9 2.89083 0.00028 0.00725 -0.00072 0.00655 2.89738 R10 2.06063 -0.00003 0.00005 -0.00014 -0.00009 2.06054 R11 2.05261 -0.00006 -0.00061 -0.00016 -0.00076 2.05185 R12 2.91072 -0.00036 -0.00005 -0.00224 -0.00155 2.90917 R13 2.04902 0.00008 0.00005 0.00042 0.00047 2.04949 R14 2.05174 0.00000 0.00015 -0.00010 0.00004 2.05178 R15 2.90574 -0.00056 -0.00092 -0.00062 -0.00150 2.90424 R16 2.04919 0.00011 0.00035 0.00022 0.00057 2.04977 R17 2.05173 -0.00003 -0.00008 -0.00006 -0.00014 2.05158 R18 2.91381 0.00019 0.00006 0.00174 0.00200 2.91581 R19 2.05214 -0.00037 -0.00183 -0.00109 -0.00292 2.04922 R20 2.06123 0.00000 0.00024 -0.00015 0.00009 2.06132 R21 2.05272 -0.00013 -0.00055 -0.00029 -0.00084 2.05187 R22 2.04343 -0.00005 -0.00027 0.00031 0.00004 2.04347 R23 2.95879 -0.00051 -0.00298 -0.00779 -0.01072 2.94807 R24 2.04838 -0.00013 -0.00090 -0.00030 -0.00120 2.04718 R25 2.05047 0.00002 0.00017 0.00083 0.00100 2.05147 R26 2.91811 -0.00055 0.00433 -0.00803 -0.00385 2.91426 R27 2.04889 0.00020 0.00014 0.00169 0.00183 2.05072 R28 2.04890 -0.00025 -0.00128 -0.00066 -0.00194 2.04696 R29 2.93920 0.00015 0.00308 -0.00935 -0.00608 2.93312 R30 2.04944 0.00011 0.00125 0.00085 0.00210 2.05155 R31 2.05236 -0.00031 -0.00080 -0.00098 -0.00177 2.05059 A1 2.05191 0.00060 0.01255 0.01106 0.02284 2.07474 A2 1.98634 -0.00013 0.01719 0.00828 0.02255 2.00889 A3 2.05784 -0.00059 -0.00393 0.00043 -0.00451 2.05333 A4 2.03607 0.00039 -0.00673 -0.00017 -0.01043 2.02564 A5 2.11462 0.00028 -0.00825 -0.00381 -0.01804 2.09658 A6 2.06246 -0.00072 -0.01579 -0.01183 -0.02986 2.03260 A7 2.09136 0.00065 0.00182 0.00870 0.01183 2.10320 A8 2.08926 -0.00071 -0.00327 -0.00669 -0.01312 2.07614 A9 2.10022 0.00006 0.00081 -0.00259 -0.00027 2.09995 A10 2.08183 0.00014 -0.00578 0.00360 -0.00161 2.08022 A11 1.94100 -0.00003 0.01546 0.00745 0.02129 1.96228 A12 2.10836 -0.00015 -0.00637 -0.00314 -0.00885 2.09952 A13 1.91747 -0.00019 -0.00166 -0.00109 -0.00247 1.91500 A14 1.91271 0.00012 -0.00354 -0.00083 -0.00373 1.90898 A15 1.95254 -0.00008 0.00229 0.00123 0.00198 1.95451 A16 1.86244 0.00004 0.00114 0.00126 0.00219 1.86463 A17 1.88799 0.00036 0.00299 0.00123 0.00489 1.89288 A18 1.92838 -0.00024 -0.00120 -0.00178 -0.00278 1.92560 A19 1.91629 0.00011 0.00119 -0.00052 0.00095 1.91725 A20 1.91698 -0.00012 0.00039 -0.00100 -0.00046 1.91652 A21 1.90534 0.00016 0.00276 0.00273 0.00476 1.91011 A22 1.88199 0.00005 -0.00026 0.00003 -0.00035 1.88163 A23 1.93240 -0.00014 -0.00416 -0.00140 -0.00519 1.92721 A24 1.91076 -0.00007 0.00006 0.00009 0.00019 1.91095 A25 1.93365 -0.00018 -0.00266 -0.00295 -0.00498 1.92867 A26 1.90531 -0.00000 0.00145 0.00077 0.00201 1.90731 A27 1.92308 0.00027 0.00136 0.00472 0.00534 1.92841 A28 1.87971 0.00008 0.00045 0.00011 0.00045 1.88017 A29 1.90781 -0.00001 -0.00069 -0.00247 -0.00289 1.90493 A30 1.91373 -0.00016 0.00010 -0.00028 -0.00004 1.91369 A31 1.96700 0.00025 0.00129 0.00040 -0.00102 1.96598 A32 1.91457 0.00009 0.00090 -0.00090 0.00125 1.91582 A33 1.91459 -0.00021 0.00106 -0.00280 -0.00135 1.91324 A34 1.91533 -0.00040 -0.00330 0.00016 -0.00279 1.91253 A35 1.88512 0.00014 -0.00185 0.00116 0.00051 1.88563 A36 1.86423 0.00013 0.00190 0.00209 0.00364 1.86786 A37 1.92846 -0.00033 0.00142 -0.00658 -0.00457 1.92389 A38 1.92978 -0.00014 -0.00616 -0.00139 -0.00712 1.92266 A39 1.91328 0.00054 0.01327 0.00653 0.01801 1.93129 A40 1.87310 0.00022 0.00046 0.00257 0.00276 1.87587 A41 1.91193 -0.00028 0.00199 -0.00288 -0.00065 1.91128 A42 1.90678 -0.00002 -0.01133 0.00166 -0.00895 1.89783 A43 1.91623 0.00013 -0.00348 -0.00381 -0.00670 1.90953 A44 1.91499 -0.00008 -0.00142 0.00639 0.00518 1.92017 A45 1.91799 0.00004 0.00170 -0.00201 -0.00183 1.91616 A46 1.87468 0.00010 -0.00108 0.00329 0.00199 1.87667 A47 1.94362 -0.00021 0.00688 -0.00909 -0.00163 1.94199 A48 1.89564 0.00001 -0.00270 0.00569 0.00329 1.89894 A49 1.90573 -0.00022 -0.00279 0.00394 0.00120 1.90693 A50 1.94143 -0.00018 0.00511 -0.00523 0.00039 1.94182 A51 1.90234 0.00034 -0.00021 -0.00253 -0.00362 1.89872 A52 1.87923 0.00018 -0.00063 0.00419 0.00342 1.88264 A53 1.91302 -0.00013 -0.00129 0.00485 0.00366 1.91668 A54 1.92186 -0.00000 -0.00029 -0.00492 -0.00485 1.91701 A55 1.90026 0.00026 0.01107 0.00471 0.01442 1.91468 A56 1.91505 -0.00010 -0.01048 0.00543 -0.00489 1.91016 A57 1.94166 -0.00024 0.00024 -0.00638 -0.00559 1.93607 A58 1.90824 0.00015 -0.01080 0.00362 -0.00648 1.90176 A59 1.92090 -0.00023 0.01004 -0.00914 0.00097 1.92187 A60 1.87750 0.00017 -0.00054 0.00188 0.00116 1.87866 D1 2.35134 -0.00046 -0.09849 -0.08126 -0.18005 2.17129 D2 -1.35013 -0.00058 -0.09465 -0.06919 -0.16412 -1.51424 D3 -1.42133 -0.00085 -0.06419 -0.05197 -0.11603 -1.53737 D4 1.16039 -0.00098 -0.06036 -0.03989 -0.10010 1.06029 D5 -0.44854 0.00028 0.03483 0.02796 0.06359 -0.38496 D6 -2.53636 0.00000 0.04754 0.01744 0.06569 -2.47067 D7 1.67132 0.00001 0.05480 0.01561 0.07082 1.74214 D8 2.05968 0.00035 0.07558 0.06146 0.13716 2.19684 D9 -0.02813 0.00007 0.08828 0.05094 0.13927 0.11113 D10 -2.10364 0.00008 0.09555 0.04911 0.14439 -1.95924 D11 -0.29077 0.00044 -0.00913 0.02939 0.01955 -0.27122 D12 2.92408 0.00042 0.00290 0.03862 0.04074 2.96481 D13 -3.03181 0.00075 0.08575 0.07519 0.15995 -2.87186 D14 0.18304 0.00073 0.09778 0.08441 0.18114 0.36418 D15 1.65294 -0.00021 -0.06276 -0.05230 -0.11470 1.53824 D16 -2.58924 -0.00020 -0.06443 -0.05190 -0.11565 -2.70489 D17 -0.44420 -0.00048 -0.06690 -0.05392 -0.12048 -0.56468 D18 -1.08225 -0.00014 0.03143 -0.00845 0.02193 -1.06032 D19 0.95874 -0.00014 0.02977 -0.00805 0.02098 0.97972 D20 3.10379 -0.00041 0.02730 -0.01007 0.01615 3.11994 D21 -0.14536 0.00007 0.06094 0.04412 0.10469 -0.04066 D22 -2.67264 0.00016 0.04980 0.02717 0.07755 -2.59509 D23 2.92251 0.00006 0.04859 0.03466 0.08268 3.00519 D24 0.39523 0.00015 0.03745 0.01771 0.05553 0.45077 D25 -0.39374 -0.00037 -0.06620 -0.05897 -0.12569 -0.51943 D26 -2.53334 -0.00009 -0.06350 -0.05881 -0.12230 -2.65564 D27 1.70728 -0.00017 -0.06695 -0.05918 -0.12665 1.58063 D28 2.82149 -0.00041 -0.05410 -0.05018 -0.10506 2.71643 D29 0.68189 -0.00014 -0.05141 -0.05002 -0.10167 0.58022 D30 -1.36068 -0.00022 -0.05486 -0.05039 -0.10602 -1.46670 D31 1.50945 0.00022 0.05574 0.02497 0.08076 1.59021 D32 -2.70260 0.00020 0.05333 0.02312 0.07687 -2.62573 D33 -0.59935 0.00043 0.04384 0.02851 0.07277 -0.52658 D34 -2.20173 0.00019 0.05999 0.03980 0.09969 -2.10204 D35 -0.13060 0.00018 0.05759 0.03795 0.09581 -0.03479 D36 1.97265 0.00041 0.04809 0.04335 0.09171 2.06436 D37 3.03945 -0.00007 0.00809 0.00202 0.00999 3.04944 D38 -1.17710 -0.00002 0.00872 0.00114 0.00986 -1.16724 D39 0.91807 -0.00007 0.01072 0.00233 0.01277 0.93084 D40 0.92516 -0.00002 0.00673 0.00178 0.00854 0.93370 D41 2.99180 0.00003 0.00737 0.00090 0.00842 3.00021 D42 -1.19622 -0.00002 0.00937 0.00209 0.01132 -1.18490 D43 -1.10761 -0.00014 0.00429 0.00054 0.00461 -1.10301 D44 0.95903 -0.00009 0.00492 -0.00034 0.00448 0.96350 D45 3.05420 -0.00014 0.00692 0.00085 0.00738 3.06158 D46 3.00544 0.00019 0.02269 0.02215 0.04493 3.05037 D47 0.93826 0.00020 0.02284 0.02330 0.04613 0.98439 D48 -1.16429 0.00023 0.02099 0.02024 0.04156 -1.12273 D49 0.89385 0.00003 0.02204 0.02190 0.04395 0.93780 D50 -1.17332 0.00005 0.02219 0.02305 0.04515 -1.12818 D51 3.00731 0.00007 0.02034 0.01999 0.04058 3.04789 D52 -1.17875 0.00010 0.02488 0.02266 0.04742 -1.13133 D53 3.03726 0.00011 0.02503 0.02381 0.04861 3.08587 D54 0.93470 0.00014 0.02317 0.02075 0.04405 0.97875 D55 0.88057 0.00005 0.01006 0.01060 0.01988 0.90045 D56 3.01974 0.00005 0.00973 0.00985 0.01876 3.03850 D57 -1.23729 0.00006 0.00919 0.01307 0.02188 -1.21542 D58 3.00939 -0.00001 0.00719 0.00836 0.01522 3.02461 D59 -1.13462 -0.00002 0.00686 0.00760 0.01410 -1.12052 D60 0.89153 -0.00000 0.00631 0.01082 0.01722 0.90875 D61 -1.21691 -0.00002 0.00739 0.00687 0.01405 -1.20286 D62 0.92226 -0.00002 0.00706 0.00612 0.01293 0.93520 D63 2.94842 -0.00001 0.00651 0.00934 0.01605 2.96446 D64 -2.65629 0.00018 -0.02773 -0.00180 -0.02934 -2.68564 D65 1.57039 0.00002 -0.02343 -0.00735 -0.03084 1.53956 D66 -0.51280 0.00004 -0.02025 -0.01704 -0.03697 -0.54977 D67 1.50811 0.00043 -0.03907 0.00402 -0.03479 1.47331 D68 -0.54839 0.00027 -0.03477 -0.00153 -0.03629 -0.58468 D69 -2.63159 0.00028 -0.03160 -0.01122 -0.04242 -2.67400 D70 -0.53913 0.00033 -0.03419 0.00162 -0.03259 -0.57172 D71 -2.59562 0.00018 -0.02988 -0.00393 -0.03409 -2.62971 D72 1.60437 0.00019 -0.02671 -0.01362 -0.04022 1.56415 D73 -0.88576 -0.00024 0.00057 0.00423 0.00471 -0.88105 D74 -2.95730 -0.00022 -0.00006 -0.00026 -0.00052 -2.95782 D75 1.20358 -0.00033 -0.00281 0.01095 0.00770 1.21127 D76 1.24150 -0.00018 0.00196 -0.00805 -0.00607 1.23543 D77 -0.83005 -0.00016 0.00133 -0.01254 -0.01130 -0.84134 D78 -2.95235 -0.00027 -0.00141 -0.00133 -0.00309 -2.95544 D79 -2.98074 -0.00018 0.00308 -0.00585 -0.00255 -2.98329 D80 1.23090 -0.00015 0.00245 -0.01033 -0.00778 1.22312 D81 -0.89141 -0.00026 -0.00030 0.00087 0.00044 -0.89097 D82 -0.67801 0.00013 -0.01068 -0.01692 -0.02699 -0.70500 D83 1.41403 0.00025 -0.02316 -0.00533 -0.02819 1.38585 D84 -2.81048 0.00041 -0.02432 -0.00627 -0.03009 -2.84057 D85 1.40680 -0.00001 -0.01489 -0.01076 -0.02554 1.38126 D86 -2.78434 0.00011 -0.02738 0.00083 -0.02674 -2.81108 D87 -0.72568 0.00027 -0.02853 -0.00011 -0.02864 -0.75431 D88 -2.81216 0.00013 -0.01671 -0.00564 -0.02207 -2.83423 D89 -0.72012 0.00026 -0.02920 0.00595 -0.02327 -0.74338 D90 1.33855 0.00041 -0.03035 0.00501 -0.02517 1.31338 Item Value Threshold Converged? Maximum Force 0.000978 0.000450 NO RMS Force 0.000296 0.000300 YES Maximum Displacement 0.500804 0.001800 NO RMS Displacement 0.122759 0.001200 NO Predicted change in Energy=-6.673763D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Mar 23 10:17:15 2018, MaxMem= 31457280000 cpu: 1.2 elap: 0.1 (Enter /apps/gaussian/g16-a03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.606152 1.139145 -0.873176 2 6 0 1.246304 1.136863 -0.068067 3 6 0 0.550556 -0.143509 -0.354773 4 6 0 -0.870847 -0.149245 -0.783876 5 1 0 -2.076744 1.405598 -1.803822 6 1 0 0.765113 2.027338 -0.430482 7 6 0 2.754410 1.176497 0.024749 8 1 0 3.179575 1.347701 -0.964632 9 1 0 3.055209 2.014903 0.645665 10 6 0 3.332195 -0.136757 0.582855 11 1 0 4.415751 -0.106634 0.547792 12 1 0 3.036733 -0.257007 1.620695 13 6 0 2.801686 -1.320219 -0.241712 14 1 0 3.268802 -2.245588 0.077730 15 1 0 3.050127 -1.168408 -1.287594 16 6 0 1.271805 -1.445170 -0.084760 17 1 0 0.899856 -2.215631 -0.751067 18 1 0 1.062588 -1.775439 0.933574 19 6 0 -1.786684 -1.320871 -0.410622 20 1 0 -2.177477 -1.792396 -1.307236 21 1 0 -1.229470 -2.070604 0.134124 22 6 0 -2.971023 -0.831726 0.479230 23 1 0 -3.321118 -1.651420 1.094954 24 1 0 -3.799981 -0.515568 -0.146369 25 6 0 -2.516606 0.362303 1.342975 26 1 0 -1.592630 0.105536 1.850899 27 1 0 -3.254702 0.604310 2.097942 28 6 0 -2.286256 1.588355 0.419467 29 1 0 -3.245841 2.038850 0.185274 30 1 0 -1.688929 2.335004 0.932509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.963901 0.000000 3 C 2.562292 1.485132 0.000000 4 C 1.486136 2.578523 1.484772 0.000000 5 H 1.076362 3.758685 3.376712 2.216307 0.000000 6 H 2.570557 1.075097 2.182738 2.745681 3.216951 7 C 4.452209 1.511479 2.596810 3.943850 5.170706 8 H 4.791142 2.141453 3.083403 4.321971 5.323202 9 H 4.980173 2.133661 3.454404 4.705427 5.719107 10 C 5.304265 2.529180 2.935422 4.419691 6.109968 11 H 6.311453 3.459908 3.969347 5.451905 7.068906 12 H 5.452066 2.828502 3.177488 4.589418 6.374890 13 C 5.086871 2.913180 2.542639 3.892636 5.802529 14 H 6.010477 3.943696 3.463330 4.719503 6.741384 15 H 5.213203 3.171009 2.858046 4.082457 5.759931 16 C 3.947521 2.582213 1.512424 2.599835 4.721741 17 H 4.189214 3.438856 2.138398 2.721473 4.804346 18 H 4.345265 3.085213 2.141310 3.054883 5.240968 19 C 2.509627 3.918777 2.617631 1.533226 3.075512 20 H 3.018071 4.673154 3.326887 2.163593 3.237887 21 H 3.385119 4.056868 2.668559 2.159387 4.069089 22 C 2.752491 4.686226 3.683846 2.544004 3.319289 23 H 3.821243 5.476173 4.400609 3.433709 4.392804 24 H 2.842395 5.310522 4.371388 3.020006 3.067177 25 C 2.518677 4.092734 3.541988 2.737463 3.344290 26 H 2.913609 3.578493 3.085493 2.743707 3.909158 27 H 3.439667 5.023371 4.588577 3.815166 4.153722 28 C 1.528154 3.594511 3.412668 2.543751 2.240605 29 H 2.149038 4.588805 4.412140 3.371589 2.392551 30 H 2.167355 3.324498 3.579863 3.128375 2.915768 6 7 8 9 10 6 H 0.000000 7 C 2.210988 0.000000 8 H 2.564537 1.090391 0.000000 9 H 2.530373 1.085791 1.747479 0.000000 10 C 3.507145 1.539466 2.149797 2.170324 0.000000 11 H 4.340278 2.163344 2.435293 2.522216 1.084542 12 H 3.819138 2.163719 3.046212 2.472367 1.085757 13 C 3.922932 2.511340 2.789840 3.460455 1.536858 14 H 4.978417 3.460936 3.742487 4.303482 2.169410 15 H 4.021035 2.703382 2.540052 3.724377 2.154634 16 C 3.526269 3.013843 3.494838 3.960576 2.530388 17 H 4.257196 3.943069 4.235571 4.949124 3.466603 18 H 4.050957 3.521669 4.223603 4.291868 2.821240 19 C 4.209817 5.200762 5.664973 5.973865 5.347152 20 H 4.900806 5.908639 6.218970 6.759464 6.055581 21 H 4.592414 5.140712 5.686101 5.942350 4.974928 22 C 4.791715 6.084414 6.683149 6.666819 6.342261 23 H 5.705917 6.786345 7.449538 7.368944 6.842734 24 H 5.233275 6.771440 7.270180 7.350118 7.179359 25 C 4.084993 5.494018 6.224350 5.853414 5.919063 26 H 3.802233 4.835136 5.678392 5.167271 5.091222 27 H 4.957504 6.382394 7.164629 6.626754 6.799403 28 C 3.197807 5.072843 5.643487 5.363242 5.879600 29 H 4.057960 6.064028 6.563988 6.317893 6.939877 30 H 2.823956 4.680751 5.317541 4.763570 5.607455 11 12 13 14 15 11 H 0.000000 12 H 1.753688 0.000000 13 C 2.168251 2.157366 0.000000 14 H 2.472160 2.527657 1.084689 0.000000 15 H 2.522090 3.047782 1.085651 1.752783 0.000000 16 C 3.475083 2.726771 1.542979 2.157561 2.164680 17 H 4.300746 3.745358 2.162905 2.509922 2.451163 18 H 3.765294 2.583607 2.147786 2.412652 3.041774 19 C 6.392427 5.340731 4.591477 5.162511 4.918034 20 H 7.053622 6.173993 5.113742 5.637860 5.264750 21 H 5.991395 4.868215 4.117590 4.502027 4.598934 22 C 7.422593 6.142180 5.838026 6.410587 6.284048 23 H 7.908532 6.530165 6.275754 6.694387 6.819281 24 H 8.255140 7.066119 6.651207 7.280858 6.975140 25 C 6.993553 5.594662 5.798822 6.470926 6.344406 26 H 6.151727 4.649241 5.071668 5.683787 5.747023 27 H 7.857752 6.368029 6.771826 7.399952 7.372602 28 C 6.914214 5.760427 5.897805 6.758297 6.244260 29 H 7.964579 6.841208 6.930963 7.797984 7.217691 30 H 6.586101 5.433600 5.908051 6.803791 6.297730 16 17 18 19 20 16 C 0.000000 17 H 1.084399 0.000000 18 H 1.090803 1.748790 0.000000 19 C 3.078309 2.852016 3.183056 0.000000 20 H 3.675943 3.155698 3.939485 1.085805 0.000000 21 H 2.587557 2.310547 2.445357 1.081358 1.747466 22 C 4.323885 4.290982 4.167378 1.560050 2.178087 23 H 4.746493 4.641417 4.388428 2.174973 2.664265 24 H 5.156643 5.034317 5.137911 2.184424 2.368633 25 C 4.433671 4.764764 4.189055 2.537905 3.432398 26 H 3.788991 4.286086 3.380790 2.680815 3.730685 27 H 5.427138 5.773152 5.065369 3.486301 4.301146 28 C 4.702799 5.098213 4.774325 3.066303 3.797738 29 H 5.711431 6.013664 5.802699 3.711059 4.248227 30 H 4.908207 5.499502 4.946372 3.896021 4.721289 21 22 23 24 25 21 H 0.000000 22 C 2.164930 0.000000 23 H 2.339637 1.083319 0.000000 24 H 3.017340 1.085589 1.749387 0.000000 25 C 3.006173 1.542160 2.182621 2.153104 0.000000 26 H 2.795494 2.158681 2.577986 3.040929 1.085194 27 H 3.887585 2.182408 2.469558 2.566786 1.083203 28 C 3.819188 2.515804 3.467472 2.652928 1.552138 29 H 4.577770 2.898645 3.801483 2.634788 2.163993 30 H 4.500878 3.446361 4.310685 3.707598 2.178320 26 27 28 29 30 26 H 0.000000 27 H 1.752795 0.000000 28 C 2.174596 2.173364 0.000000 29 H 3.040578 2.390874 1.085632 0.000000 30 H 2.413140 2.608674 1.085125 1.752154 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 RotChk: IX=0 Diff= 2.19D-02 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 -1.635858 0.977842 -1.055987 2 6 0 1.173524 1.226180 -0.144719 3 6 0 0.575539 -0.115530 -0.363455 4 6 0 -0.822755 -0.248082 -0.844860 5 1 0 -2.082435 1.145556 -2.020868 6 1 0 0.651382 2.054169 -0.589282 7 6 0 2.670479 1.374713 0.002372 8 1 0 3.125652 1.504421 -0.979944 9 1 0 2.889150 2.273224 0.571407 10 6 0 3.308046 0.146305 0.676523 11 1 0 4.387848 0.247505 0.680681 12 1 0 2.976786 0.079536 1.708354 13 6 0 2.891562 -1.125552 -0.079026 14 1 0 3.403788 -1.992248 0.324724 15 1 0 3.174236 -1.031136 -1.122970 16 6 0 1.367738 -1.342906 0.028204 17 1 0 1.075659 -2.181829 -0.593743 18 1 0 1.136968 -1.614194 1.059223 19 6 0 -1.675553 -1.450117 -0.422211 20 1 0 -1.995997 -2.009019 -1.296234 21 1 0 -1.094603 -2.120045 0.196681 22 6 0 -2.926304 -0.981273 0.383745 23 1 0 -3.248392 -1.777536 1.043900 24 1 0 -3.746480 -0.767007 -0.294417 25 6 0 -2.588050 0.298683 1.174666 26 1 0 -1.671964 0.141707 1.734836 27 1 0 -3.372043 0.542434 1.881255 28 6 0 -2.398589 1.469563 0.173528 29 1 0 -3.374531 1.836168 -0.129348 30 1 0 -1.873693 2.289336 0.653061 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8506026 0.5656814 0.4943931 Leave Link 202 at Fri Mar 23 10:17:15 2018, MaxMem= 31457280000 cpu: 0.3 elap: 0.0 (Enter /apps/gaussian/g16-a03/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 144 symmetry adapted cartesian basis functions of A symmetry. There are 144 symmetry adapted basis functions of A symmetry. 144 basis functions, 234 primitive gaussians, 144 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 703.7685821887 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Fri Mar 23 10:17:15 2018, MaxMem= 31457280000 cpu: 1.1 elap: 0.1 (Enter /apps/gaussian/g16-a03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 6.71D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Leave Link 302 at Fri Mar 23 10:17:15 2018, MaxMem= 31457280000 cpu: 2.8 elap: 0.1 (Enter /apps/gaussian/g16-a03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 23 10:17:15 2018, MaxMem= 31457280000 cpu: 0.6 elap: 0.0 (Enter /apps/gaussian/g16-a03/l401.exe) Initial guess from the checkpoint file: "CAS_S1_opt.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999971 -0.001545 0.005015 -0.005556 Ang= -0.88 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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. Harris En= -463.112895132967 Leave Link 401 at Fri Mar 23 10:17:16 2018, MaxMem= 31457280000 cpu: 8.9 elap: 0.4 (Enter /apps/gaussian/g16-a03/l405.exe) Truncation Level= 99999 a= 2 b= 0 c= 2 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 4 no. active ELECTRONS (N)= 4 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 BOTTOM WEIGHT= 6 TOP WEIGHT= 14 Configuration 1 Symmetry 1 1100 Configuration 2 Symmetry 1 1ab0 Configuration 3 Symmetry 1 1010 Configuration 4 Symmetry 1 a1b0 Configuration 5 Symmetry 1 1a0b Configuration 6 Symmetry 1 ab10 Configuration 7 Symmetry 1 10ab Configuration 8 Symmetry 1 a10b Configuration 9 Symmetry 1 0110 Configuration 10 Symmetry 1 abab Configuration 11 Symmetry 1 1001 Configuration 12 Symmetry 1 aabb Configuration 13 Symmetry 1 01ab Configuration 14 Symmetry 1 ab01 Configuration 15 Symmetry 1 a01b Configuration 16 Symmetry 1 0101 Configuration 17 Symmetry 1 0a1b Configuration 18 Symmetry 1 a0b1 Configuration 19 Symmetry 1 0ab1 Configuration 20 Symmetry 1 0011 NO OF BASIS FUNCTIONS = 20 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 20 TERTIARY SPACE = 20 NO. OF ORBITALS = 4 NO. OF ELECTRONS = 4 NO. OF WEIGHTS = 9 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 3693 LenMCI= 1527. Leave Link 405 at Fri Mar 23 10:17:40 2018, MaxMem= 31457280000 cpu: 576.4 elap: 24.0 (Enter /apps/gaussian/g16-a03/l510.exe) Enter MCSCF program. NBasis= 144 NCore= 43 NVal= 4 NVirt= 97 IFrame=0 Acc= 1.00D-08. Memory needed for Incore Integrals: 60912900 Integrals KEPT IN MEMORY IBUJAK length= 229680 Integral file not found: evaluate integrals FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 2ND ORD PT ENERGY CV -0.001739 CU -0.017703 UV -0.002333 TOTAL -462.144384 ITN= 1 MaxIt= 64 E= -462.1226092243 DE=-4.62D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -462.1472646247 DE=-2.47D-02 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -462.1526861524 DE=-5.42D-03 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -462.1541073708 DE=-1.42D-03 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -462.1543445026 DE=-2.37D-04 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -462.1544257000 DE=-8.12D-05 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -462.1544506878 DE=-2.50D-05 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -462.1544591640 DE=-8.48D-06 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -462.1544624712 DE=-3.31D-06 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -462.1544638083 DE=-1.34D-06 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -462.1544643727 DE=-5.64D-07 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -462.1544645982 DE=-2.25D-07 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -462.1544646892 DE=-9.11D-08 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -462.1544647276 DE=-3.83D-08 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -462.1544647440 DE=-1.64D-08 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -462.1544647511 DE=-7.12D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -462.2441074 ( 2) 0.9074361 ( 10) 0.2658855 ( 19)-0.1759643 ( 6) 0.1757249 ( 5)-0.1216610 ( 4) 0.1044496 ( 12)-0.0628289 ( 1)-0.0617133 ( 14)-0.0609331 ( 17)-0.0595010 ( 13) 0.0385795 ( 9) 0.0312816 ( 8)-0.0172688 ( 18) 0.0160432 ( 7)-0.0103559 ( 11) 0.0076391 ( 3) 0.0069587 ( 20)-0.0058774 ( 15) 0.0053040 ( 16) 0.0015515 ( ( 2) EIGENVALUE -462.1544648 2.4393 eV ( 4) 0.6740243 ( 7) 0.5649496 ( 18) 0.2737980 ( 13)-0.2251165 ( 1)-0.1773686 ( 10) 0.1386118 ( 2)-0.1257842 ( 9) 0.1169982 ( 3) 0.0891047 ( 20)-0.0609125 ( 15)-0.0578963 ( 19) 0.0476099 ( 5)-0.0298637 ( 16) 0.0265270 ( 12)-0.0226209 ( 8)-0.0216289 ( 17)-0.0188203 ( 14)-0.0170252 ( 6) 0.0140939 ( 11) 0.0033017 ( Final one electron symbolic density matrix: 1 2 3 4 1 0.130389D+01 2 -0.878954D-05 0.114216D+01 3 0.231532D-04 -0.434588D-05 0.995420D+00 4 -0.115062D-05 0.528018D-06 -0.175150D-04 0.558530D+00 MCSCF converged. Leave Link 510 at Fri Mar 23 10:18:51 2018, MaxMem= 31457280000 cpu: 1605.3 elap: 66.9 (Enter /apps/gaussian/g16-a03/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. Leave Link 701 at Fri Mar 23 10:18:55 2018, MaxMem= 31457280000 cpu: 2.6 elap: 0.1 (Enter /apps/gaussian/g16-a03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 23 10:18:56 2018, MaxMem= 31457280000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-a03/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 300000000 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 300000000 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Mar 23 10:18:56 2018, MaxMem= 31457280000 cpu: 14.0 elap: 0.6 (Enter /apps/gaussian/g16-a03/l716.exe) Dipole =-5.91006601D-02-1.48314122D-01 1.20081797D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002668312 0.001498405 0.001552949 2 6 0.002272298 0.002334385 -0.002324584 3 6 -0.002509529 -0.002101968 -0.001870328 4 6 0.001296862 -0.002530452 0.000330913 5 1 0.001913694 0.000765760 -0.000688972 6 1 -0.000680705 0.000234680 0.002620622 7 6 0.000522711 0.000208534 0.000465611 8 1 -0.000145327 -0.000271533 -0.000046176 9 1 0.000043461 0.000119241 -0.000127710 10 6 -0.000087290 -0.000030988 -0.000119590 11 1 0.000054851 0.000059188 0.000000358 12 1 -0.000073441 0.000060668 -0.000052413 13 6 0.000198623 -0.000168097 0.000234515 14 1 0.000037133 -0.000093384 -0.000077469 15 1 -0.000166015 0.000078226 -0.000001588 16 6 -0.000528883 -0.000122792 0.000290048 17 1 -0.000074748 -0.000219593 0.000004674 18 1 0.000055061 0.000225775 0.000073531 19 6 0.000836833 0.000891939 0.001496965 20 1 0.000204948 -0.000099794 -0.000517052 21 1 0.000116805 -0.000464991 -0.000116248 22 6 0.000197011 0.000313091 -0.000418351 23 1 -0.000120177 -0.000077908 0.000555033 24 1 0.000111974 -0.000161214 0.000299195 25 6 0.000812052 0.000216260 -0.000856432 26 1 -0.000358853 -0.000011374 0.000085820 27 1 -0.000532244 -0.000173676 0.000215179 28 6 -0.001861110 -0.001350666 -0.001442841 29 1 0.000513451 0.000467146 0.000450877 30 1 0.000618865 0.000405131 -0.000016539 ------------------------------------------------------------------- Cartesian Forces: Max 0.002668312 RMS 0.000938592 Leave Link 716 at Fri Mar 23 10:18:56 2018, MaxMem= 31457280000 cpu: 0.5 elap: 0.0 (Enter /apps/gaussian/g16-a03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003184109 RMS 0.000468274 Search for a local minimum. Step number 8 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .46827D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 DE= -1.11D-03 DEPred=-6.67D-04 R= 1.66D+00 TightC=F SS= 1.41D+00 RLast= 6.74D-01 DXNew= 4.8775D+00 2.0205D+00 Trust test= 1.66D+00 RLast= 6.74D-01 DXMaxT set to 2.90D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00003 0.00348 0.00451 0.00492 0.00606 Eigenvalues --- 0.01158 0.01260 0.01398 0.01625 0.02105 Eigenvalues --- 0.02767 0.03038 0.03108 0.03926 0.04164 Eigenvalues --- 0.04191 0.04335 0.04518 0.04869 0.04892 Eigenvalues --- 0.05068 0.05265 0.05402 0.05764 0.05795 Eigenvalues --- 0.06079 0.06588 0.07146 0.07359 0.07663 Eigenvalues --- 0.07765 0.07913 0.08136 0.08784 0.08911 Eigenvalues --- 0.09030 0.09272 0.09396 0.09623 0.11305 Eigenvalues --- 0.11485 0.11919 0.12072 0.14024 0.16127 Eigenvalues --- 0.17640 0.18050 0.18157 0.20316 0.21577 Eigenvalues --- 0.22208 0.22604 0.22891 0.23856 0.25006 Eigenvalues --- 0.26945 0.27702 0.27926 0.28731 0.29535 Eigenvalues --- 0.30110 0.30896 0.32769 0.35015 0.35211 Eigenvalues --- 0.35232 0.35336 0.35339 0.35447 0.35455 Eigenvalues --- 0.35486 0.35532 0.35556 0.35613 0.35670 Eigenvalues --- 0.35745 0.35810 0.36007 0.36126 0.36656 Eigenvalues --- 0.38774 0.44199 0.52420 1.07629 Eigenvalue 1 is 3.31D-05 Eigenvector: D1 D14 D2 D13 D10 1 0.27263 -0.25987 0.24915 -0.23118 -0.21789 D9 D8 D27 D25 D26 1 -0.21032 -0.20724 0.18408 0.18114 0.17634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-1.93853158D-03. NNeg= 0 NGDIIS= 5 SimSw= 2.50D-01 Rises=F DC= -1.11D-03 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.6531268731D-01 NUsed= 5 OKEnD=T EnDIS=F InvSVX: RCond= 9.28D-06 Info= 0 Equed=N FErr= 1.89D-11 BErr= 5.19D-17 Old DIIS coefficients: 3.35243 2.68215 -5.54988 0.62303 -0.10773 DidBck=F Rises=F RFO-DIIS coefs: 1.53549 1.22849 -2.00000 0.28536 -0.04934 Iteration 1 RMS(Cart)= 0.20961423 RMS(Int)= 0.02636491 Iteration 2 RMS(Cart)= 0.05469515 RMS(Int)= 0.00390504 Iteration 3 RMS(Cart)= 0.00234760 RMS(Int)= 0.00360944 Iteration 4 RMS(Cart)= 0.00000846 RMS(Int)= 0.00360943 Iteration 5 RMS(Cart)= 0.00000008 RMS(Int)= 0.00360943 ITry= 1 IFail=0 DXMaxC= 1.03D+00 DCOld= 1.00D+10 DXMaxT= 2.90D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80839 0.00192 -0.00235 0.00251 -0.00120 2.80719 R2 2.03403 -0.00005 -0.00048 -0.00007 -0.00054 2.03349 R3 2.88779 -0.00079 0.00532 -0.00007 0.00533 2.89312 R4 2.80649 0.00318 -0.01358 -0.00701 -0.02270 2.78379 R5 2.03164 -0.00038 0.00545 0.00327 0.00872 2.04036 R6 2.85628 0.00027 0.00588 0.00749 0.01224 2.86852 R7 2.80581 -0.00130 0.00384 0.00374 0.00758 2.81339 R8 2.85807 -0.00004 0.00351 -0.00023 -0.00007 2.85800 R9 2.89738 -0.00062 0.01026 0.00154 0.01099 2.90837 R10 2.06054 -0.00006 -0.00006 -0.00026 -0.00031 2.06023 R11 2.05185 0.00003 -0.00095 -0.00061 -0.00156 2.05028 R12 2.90917 0.00005 -0.00097 -0.00285 -0.00017 2.90900 R13 2.04949 0.00006 0.00033 0.00079 0.00112 2.05060 R14 2.05178 -0.00004 0.00016 -0.00009 0.00007 2.05185 R15 2.90424 0.00001 -0.00189 -0.00181 -0.00236 2.90188 R16 2.04977 0.00007 0.00068 0.00070 0.00138 2.05115 R17 2.05158 -0.00003 -0.00018 -0.00018 -0.00035 2.05123 R18 2.91581 0.00015 0.00131 0.00337 0.00611 2.92192 R19 2.04922 0.00018 -0.00359 -0.00280 -0.00639 2.04283 R20 2.06132 -0.00001 0.00014 -0.00003 0.00011 2.06143 R21 2.05187 0.00040 -0.00116 -0.00060 -0.00175 2.05012 R22 2.04347 0.00032 -0.00051 0.00052 0.00002 2.04349 R23 2.94807 0.00026 -0.00802 -0.01327 -0.02091 2.92716 R24 2.04718 0.00041 -0.00154 -0.00083 -0.00237 2.04481 R25 2.05147 -0.00030 0.00051 0.00127 0.00179 2.05325 R26 2.91426 -0.00058 0.00319 -0.01108 -0.00758 2.90668 R27 2.05072 -0.00026 0.00103 0.00280 0.00383 2.05455 R28 2.04696 0.00047 -0.00248 -0.00157 -0.00405 2.04291 R29 2.93312 0.00007 0.00114 -0.01145 -0.00895 2.92416 R30 2.05155 -0.00036 0.00228 0.00176 0.00403 2.05558 R31 2.05059 0.00061 -0.00208 -0.00183 -0.00391 2.04668 A1 2.07474 -0.00057 0.02403 0.02093 0.04327 2.11801 A2 2.00889 0.00012 0.02709 0.01708 0.03412 2.04301 A3 2.05333 0.00070 -0.00970 -0.00211 -0.01472 2.03861 A4 2.02564 0.00034 -0.01178 -0.00234 -0.02957 1.99606 A5 2.09658 -0.00037 -0.01666 -0.01690 -0.05999 2.03659 A6 2.03260 0.00045 -0.03270 -0.02524 -0.06475 1.96784 A7 2.10320 0.00142 0.00833 0.01781 0.03311 2.13630 A8 2.07614 -0.00028 -0.01139 -0.01773 -0.04505 2.03110 A9 2.09995 -0.00114 0.00169 -0.00144 0.00843 2.10838 A10 2.08022 0.00054 -0.00462 0.00384 0.00122 2.08145 A11 1.96228 0.00014 0.02461 0.01660 0.03492 1.99720 A12 2.09952 -0.00056 -0.01006 -0.00633 -0.01378 2.08574 A13 1.91500 -0.00014 -0.00335 -0.00198 -0.00365 1.91135 A14 1.90898 0.00013 -0.00537 -0.00222 -0.00405 1.90494 A15 1.95451 -0.00005 0.00363 -0.00056 -0.00557 1.94894 A16 1.86463 0.00003 0.00228 0.00295 0.00409 1.86872 A17 1.89288 0.00017 0.00565 0.00609 0.01473 1.90762 A18 1.92560 -0.00013 -0.00279 -0.00406 -0.00508 1.92052 A19 1.91725 -0.00022 0.00146 0.00126 0.00380 1.92105 A20 1.91652 -0.00020 0.00054 -0.00250 -0.00083 1.91569 A21 1.91011 0.00058 0.00591 0.00525 0.00744 1.91754 A22 1.88163 0.00012 -0.00059 -0.00003 -0.00124 1.88039 A23 1.92721 -0.00008 -0.00754 -0.00383 -0.00941 1.91780 A24 1.91095 -0.00021 0.00014 -0.00026 0.00005 1.91099 A25 1.92867 -0.00005 -0.00593 -0.00511 -0.00798 1.92069 A26 1.90731 -0.00004 0.00268 0.00111 0.00289 1.91020 A27 1.92841 0.00027 0.00530 0.00796 0.00954 1.93796 A28 1.88017 0.00006 0.00061 0.00039 0.00044 1.88061 A29 1.90493 -0.00006 -0.00326 -0.00253 -0.00475 1.90018 A30 1.91369 -0.00018 0.00053 -0.00204 -0.00041 1.91328 A31 1.96598 0.00007 0.00143 -0.00254 -0.01460 1.95138 A32 1.91582 0.00006 0.00175 0.00075 0.00856 1.92438 A33 1.91324 -0.00012 -0.00063 -0.00273 -0.00137 1.91187 A34 1.91253 -0.00017 -0.00506 -0.00328 -0.00591 1.90662 A35 1.88563 0.00012 -0.00143 0.00397 0.00772 1.89335 A36 1.86786 0.00004 0.00403 0.00421 0.00652 1.87438 A37 1.92389 -0.00007 -0.00367 -0.01246 -0.01452 1.90937 A38 1.92266 -0.00017 -0.00891 -0.00221 -0.00971 1.91295 A39 1.93129 0.00004 0.02419 0.01649 0.03563 1.96692 A40 1.87587 -0.00014 0.00250 0.00356 0.00517 1.88103 A41 1.91128 -0.00013 0.00099 -0.00571 -0.00409 1.90719 A42 1.89783 0.00048 -0.01588 0.00004 -0.01349 1.88434 A43 1.90953 0.00012 -0.00813 -0.00670 -0.01394 1.89559 A44 1.92017 0.00005 0.00047 0.00926 0.00999 1.93016 A45 1.91616 0.00013 0.00364 0.00046 0.00192 1.91808 A46 1.87667 0.00001 -0.00028 0.00428 0.00375 1.88042 A47 1.94199 -0.00008 0.00428 -0.01448 -0.00935 1.93265 A48 1.89894 -0.00024 -0.00008 0.00757 0.00780 1.90674 A49 1.90693 -0.00031 -0.00242 0.00316 0.00037 1.90730 A50 1.94182 -0.00017 0.00437 -0.00902 -0.00419 1.93763 A51 1.89872 0.00042 0.00160 0.00120 0.00272 1.90144 A52 1.88264 0.00005 0.00093 0.00582 0.00680 1.88944 A53 1.91668 0.00003 -0.00061 0.00639 0.00550 1.92218 A54 1.91701 -0.00003 -0.00405 -0.00731 -0.01108 1.90593 A55 1.91468 -0.00003 0.01975 0.01316 0.03032 1.94500 A56 1.91016 0.00010 -0.01226 0.00570 -0.00618 1.90398 A57 1.93607 -0.00019 -0.00416 -0.01377 -0.01695 1.91912 A58 1.90176 0.00047 -0.01416 0.00478 -0.00764 1.89412 A59 1.92187 -0.00015 0.00929 -0.01204 -0.00284 1.91902 A60 1.87866 -0.00019 0.00074 0.00234 0.00258 1.88124 D1 2.17129 -0.00133 -0.18161 -0.17297 -0.35639 1.81489 D2 -1.51424 -0.00131 -0.16768 -0.15019 -0.31884 -1.83308 D3 -1.53737 -0.00067 -0.12153 -0.11089 -0.23083 -1.76820 D4 1.06029 -0.00065 -0.10760 -0.08811 -0.19328 0.86701 D5 -0.38496 0.00045 0.05885 0.05433 0.11625 -0.26871 D6 -2.47067 -0.00017 0.07134 0.03700 0.11089 -2.35978 D7 1.74214 0.00012 0.08091 0.03896 0.12165 1.86379 D8 2.19684 0.00067 0.13158 0.12335 0.25487 2.45171 D9 0.11113 0.00005 0.14407 0.10602 0.24951 0.36065 D10 -1.95924 0.00034 0.15364 0.10797 0.26027 -1.69897 D11 -0.27122 0.00123 0.00737 0.05421 0.05940 -0.21182 D12 2.96481 0.00129 0.02754 0.07067 0.09460 3.05942 D13 -2.87186 0.00026 0.16759 0.14760 0.30992 -2.56193 D14 0.36418 0.00032 0.18775 0.16406 0.34512 0.70930 D15 1.53824 0.00017 -0.11813 -0.10183 -0.21742 1.32083 D16 -2.70489 0.00020 -0.12046 -0.10069 -0.21691 -2.92180 D17 -0.56468 0.00008 -0.12534 -0.10779 -0.22986 -0.79454 D18 -1.06032 -0.00077 0.03912 -0.01488 0.01873 -1.04159 D19 0.97972 -0.00074 0.03679 -0.01375 0.01924 0.99897 D20 3.11994 -0.00086 0.03190 -0.02085 0.00629 3.12623 D21 -0.04066 0.00045 0.10393 0.09078 0.19345 0.15279 D22 -2.59509 0.00017 0.07744 0.05869 0.13843 -2.45665 D23 3.00519 0.00044 0.08301 0.07323 0.15393 -3.12406 D24 0.45077 0.00016 0.05652 0.04114 0.09891 0.54968 D25 -0.51943 -0.00025 -0.12856 -0.11312 -0.24250 -0.76193 D26 -2.65564 -0.00012 -0.12431 -0.10769 -0.23100 -2.88664 D27 1.58063 -0.00013 -0.12986 -0.11164 -0.24319 1.33744 D28 2.71643 -0.00032 -0.10866 -0.09776 -0.20934 2.50709 D29 0.58022 -0.00020 -0.10441 -0.09234 -0.19784 0.38238 D30 -1.46670 -0.00021 -0.10995 -0.09628 -0.21003 -1.67673 D31 1.59021 0.00023 0.08997 0.05707 0.14701 1.73722 D32 -2.62573 -0.00009 0.08513 0.05239 0.13871 -2.48702 D33 -0.52658 0.00042 0.07540 0.06164 0.13841 -0.38817 D34 -2.10204 0.00064 0.10631 0.08378 0.18994 -1.91209 D35 -0.03479 0.00032 0.10147 0.07911 0.18164 0.14685 D36 2.06436 0.00083 0.09174 0.08835 0.18135 2.24570 D37 3.04944 0.00000 0.00920 0.00539 0.01354 3.06297 D38 -1.16724 -0.00011 0.00969 0.00460 0.01382 -1.15342 D39 0.93084 -0.00013 0.01384 0.00599 0.01801 0.94885 D40 0.93370 0.00010 0.00733 0.00412 0.01174 0.94544 D41 3.00021 -0.00001 0.00782 0.00333 0.01202 3.01223 D42 -1.18490 -0.00003 0.01197 0.00472 0.01621 -1.16868 D43 -1.10301 0.00003 0.00285 -0.00071 0.00104 -1.10196 D44 0.96350 -0.00008 0.00334 -0.00150 0.00132 0.96483 D45 3.06158 -0.00010 0.00749 -0.00011 0.00552 3.06710 D46 3.05037 -0.00001 0.04956 0.04312 0.09285 -3.13996 D47 0.98439 -0.00003 0.05071 0.04502 0.09533 1.07972 D48 -1.12273 0.00005 0.04508 0.04183 0.08788 -1.03485 D49 0.93780 -0.00006 0.04868 0.04060 0.08935 1.02715 D50 -1.12818 -0.00008 0.04984 0.04250 0.09183 -1.03635 D51 3.04789 0.00000 0.04421 0.03931 0.08437 3.13226 D52 -1.13133 -0.00003 0.05393 0.04313 0.09649 -1.03485 D53 3.08587 -0.00005 0.05508 0.04503 0.09897 -3.09835 D54 0.97875 0.00004 0.04945 0.04183 0.09151 1.07026 D55 0.90045 -0.00001 0.01837 0.01538 0.02968 0.93013 D56 3.03850 0.00000 0.01795 0.01224 0.02653 3.06503 D57 -1.21542 0.00002 0.01923 0.01769 0.03539 -1.18003 D58 3.02461 0.00006 0.01228 0.01245 0.02271 3.04732 D59 -1.12052 0.00007 0.01185 0.00930 0.01955 -1.10096 D60 0.90875 0.00009 0.01313 0.01476 0.02841 0.93716 D61 -1.20286 -0.00001 0.01140 0.01026 0.02023 -1.18263 D62 0.93520 -0.00000 0.01098 0.00711 0.01708 0.95227 D63 2.96446 0.00002 0.01226 0.01257 0.02594 2.99040 D64 -2.68564 0.00015 -0.03094 -0.00405 -0.03476 -2.72040 D65 1.53956 0.00003 -0.02598 -0.01073 -0.03679 1.50277 D66 -0.54977 0.00021 -0.02854 -0.02611 -0.05401 -0.60378 D67 1.47331 0.00030 -0.04236 0.00461 -0.03715 1.43616 D68 -0.58468 0.00018 -0.03741 -0.00207 -0.03918 -0.62385 D69 -2.67400 0.00036 -0.03996 -0.01745 -0.05639 -2.73040 D70 -0.57172 0.00027 -0.03673 0.00352 -0.03346 -0.60518 D71 -2.62971 0.00015 -0.03177 -0.00316 -0.03548 -2.66519 D72 1.56415 0.00033 -0.03433 -0.01853 -0.05270 1.51145 D73 -0.88105 -0.00017 -0.01374 -0.01030 -0.02446 -0.90551 D74 -2.95782 0.00007 -0.01617 -0.01397 -0.03053 -2.98835 D75 1.21127 -0.00006 -0.01486 0.00004 -0.01591 1.19536 D76 1.23543 0.00002 -0.01874 -0.02795 -0.04669 1.18874 D77 -0.84134 0.00026 -0.02118 -0.03162 -0.05276 -0.89410 D78 -2.95544 0.00013 -0.01987 -0.01760 -0.03814 -2.99358 D79 -2.98329 -0.00016 -0.01654 -0.02658 -0.04283 -3.02612 D80 1.22312 0.00007 -0.01897 -0.03025 -0.04890 1.17422 D81 -0.89097 -0.00006 -0.01767 -0.01624 -0.03428 -0.92525 D82 -0.70500 -0.00001 -0.01115 -0.01892 -0.02909 -0.73408 D83 1.38585 0.00038 -0.02250 -0.00115 -0.02305 1.36280 D84 -2.84057 0.00035 -0.02457 -0.00248 -0.02607 -2.86664 D85 1.38126 -0.00011 -0.01333 -0.01055 -0.02366 1.35760 D86 -2.81108 0.00028 -0.02469 0.00722 -0.01762 -2.82870 D87 -0.75431 0.00025 -0.02676 0.00589 -0.02065 -0.77496 D88 -2.83423 -0.00004 -0.01503 -0.00398 -0.01877 -2.85300 D89 -0.74338 0.00035 -0.02638 0.01379 -0.01273 -0.75611 D90 1.31338 0.00032 -0.02845 0.01246 -0.01576 1.29763 Item Value Threshold Converged? Maximum Force 0.003184 0.000450 NO RMS Force 0.000468 0.000300 NO Maximum Displacement 1.034745 0.001800 NO RMS Displacement 0.237532 0.001200 NO Predicted change in Energy=-1.992854D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Mar 23 10:18:56 2018, MaxMem= 31457280000 cpu: 1.3 elap: 0.1 (Enter /apps/gaussian/g16-a03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.495215 1.167470 -0.777636 2 6 0 1.304915 1.052076 0.322965 3 6 0 0.609569 -0.158376 -0.147544 4 6 0 -0.807020 -0.137644 -0.605063 5 1 0 -1.664877 1.586142 -1.754296 6 1 0 0.782528 1.974303 0.117082 7 6 0 2.791645 1.141595 0.030026 8 1 0 2.941454 1.386947 -1.021616 9 1 0 3.220490 1.951844 0.610314 10 6 0 3.514939 -0.178455 0.352495 11 1 0 4.557888 -0.112604 0.060208 12 1 0 3.482128 -0.363284 1.421939 13 6 0 2.837030 -1.339659 -0.389217 14 1 0 3.343829 -2.272352 -0.162558 15 1 0 2.908881 -1.175664 -1.459814 16 6 0 1.350816 -1.466205 0.018133 17 1 0 0.883297 -2.239247 -0.575527 18 1 0 1.303855 -1.782672 1.061026 19 6 0 -1.739625 -1.305243 -0.236814 20 1 0 -1.960365 -1.884658 -1.127045 21 1 0 -1.242658 -1.958346 0.467342 22 6 0 -3.066424 -0.830462 0.406255 23 1 0 -3.465162 -1.635377 1.009568 24 1 0 -3.800186 -0.596343 -0.360123 25 6 0 -2.813715 0.420205 1.265250 26 1 0 -1.997128 0.222731 1.955349 27 1 0 -3.690554 0.677518 1.842864 28 6 0 -2.451340 1.603155 0.335863 29 1 0 -3.366861 1.984980 -0.110529 30 1 0 -2.005883 2.403836 0.913349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.010875 0.000000 3 C 2.566126 1.473119 0.000000 4 C 1.485502 2.595562 1.488784 0.000000 5 H 1.076075 3.663319 3.286046 2.242341 0.000000 6 H 2.576745 1.079712 2.155983 2.740160 3.105240 7 C 4.362357 1.517957 2.546156 3.871716 4.820997 8 H 4.448790 2.144364 2.930821 4.068041 4.668488 9 H 4.977903 2.135785 3.441553 4.697227 5.439846 10 C 5.309459 2.529680 2.948155 4.426953 5.863690 11 H 6.243447 3.465163 3.954046 5.406057 6.700818 12 H 5.652900 2.819794 3.279765 4.749362 6.354556 13 C 5.020449 2.928306 2.532867 3.843245 5.539938 14 H 5.968840 3.929978 3.456197 4.688533 6.519873 15 H 5.035048 3.273199 2.836153 3.951710 5.351033 16 C 3.958458 2.537079 1.512386 2.609542 4.642492 17 H 4.159794 3.437711 2.141989 2.697180 4.745133 18 H 4.463050 2.929254 2.140330 3.152422 5.299841 19 C 2.542939 3.890955 2.615719 1.539041 3.266259 20 H 3.107079 4.624823 3.247158 2.157482 3.539380 21 H 3.374090 3.946342 2.654943 2.157496 4.204443 22 C 2.803931 4.760198 3.777739 2.570538 3.531613 23 H 3.864032 5.517922 4.485964 3.451950 4.610657 24 H 2.932277 5.407953 4.436547 3.038000 3.356562 25 C 2.543665 4.272034 3.748282 2.799302 3.434661 26 H 2.934903 3.775709 3.370797 2.846390 3.966201 27 H 3.453489 5.234988 4.811601 3.869315 4.227118 28 C 1.530972 3.796486 3.564525 2.572841 2.233289 29 H 2.148584 4.783693 4.517449 3.361976 2.399540 30 H 2.156111 3.624527 3.811957 3.194052 2.810914 6 7 8 9 10 6 H 0.000000 7 C 2.176587 0.000000 8 H 2.510494 1.090225 0.000000 9 H 2.487456 1.084964 1.749332 0.000000 10 C 3.486524 1.539374 2.160452 2.165952 0.000000 11 H 4.314134 2.166458 2.455984 2.520555 1.085132 12 H 3.801947 2.163064 3.053948 2.467186 1.085794 13 C 3.931877 2.516832 2.800931 3.461227 1.535608 14 H 4.967146 3.463673 3.780259 4.296089 2.163091 15 H 4.114640 2.757364 2.600011 3.763487 2.155504 16 C 3.488529 2.979387 3.428073 3.940738 2.540378 17 H 4.271283 3.929196 4.193363 4.943070 3.468952 18 H 3.908666 3.439159 4.131055 4.221758 2.822130 19 C 4.152339 5.156610 5.456766 5.994079 5.406235 20 H 4.895191 5.751402 5.894264 6.676707 5.922763 21 H 4.437318 5.106513 5.560106 5.935462 5.080938 22 C 4.771243 6.192538 6.561274 6.878092 6.613799 23 H 5.645281 6.915108 7.369185 7.597730 7.160738 24 H 5.276099 6.828242 7.058380 7.531593 7.361624 25 C 4.082460 5.785002 6.267880 6.259911 6.422101 26 H 3.764800 5.242473 5.882798 5.658841 5.754387 27 H 4.966734 6.746900 7.258930 7.134817 7.407632 28 C 3.262441 5.272141 5.565224 5.689161 6.226628 29 H 4.155641 6.217576 6.401762 6.626756 7.228694 30 H 2.931515 5.038828 5.408724 5.254626 6.120642 11 12 13 14 15 11 H 0.000000 12 H 1.753400 0.000000 13 C 2.160786 2.156327 0.000000 14 H 2.487584 2.484814 1.085420 0.000000 15 H 2.481892 3.048455 1.085466 1.753505 0.000000 16 C 3.481280 2.780215 1.546214 2.157457 2.167097 17 H 4.292946 3.776643 2.158945 2.495167 2.452787 18 H 3.792030 2.624841 2.156407 2.428670 3.049459 19 C 6.416328 5.559267 4.579321 5.175163 4.808443 20 H 6.858379 6.199405 4.884303 5.405092 4.931832 21 H 6.100725 5.077310 4.214299 4.640176 4.643468 22 C 7.665846 6.643297 5.978530 6.594993 6.269421 23 H 8.221280 7.074822 6.462327 6.938442 6.851103 24 H 8.382606 7.500811 6.678773 7.340640 6.823234 25 C 7.488427 6.346341 6.145348 6.870506 6.536121 26 H 6.831708 5.536260 5.595278 6.263928 6.139037 27 H 8.475786 7.260014 7.187527 7.887078 7.608844 28 C 7.221433 6.344484 6.095306 6.989418 6.299068 29 H 8.199430 7.400773 7.044087 7.947386 7.155081 30 H 7.081201 6.167161 6.258134 7.186357 6.526839 16 17 18 19 20 16 C 0.000000 17 H 1.081018 0.000000 18 H 1.090863 1.750324 0.000000 19 C 3.105114 2.804782 3.342917 0.000000 20 H 3.528521 2.918273 3.931055 1.084877 0.000000 21 H 2.677704 2.384567 2.620697 1.081367 1.750029 22 C 4.479600 4.306838 4.520483 1.548984 2.164648 23 H 4.919879 4.667577 4.771569 2.154052 2.625199 24 H 5.237611 4.967952 5.429391 2.182581 2.373366 25 C 4.738899 4.912132 4.674266 2.527260 3.429821 26 H 4.220668 4.556700 3.964586 2.684510 3.734112 27 H 5.774133 5.939381 5.622093 3.473115 4.287033 28 C 4.896766 5.168606 5.107952 3.048488 3.813921 29 H 5.846684 6.010338 6.114191 3.672795 4.240947 30 H 5.200583 5.667656 5.338822 3.892433 4.749364 21 22 23 24 25 21 H 0.000000 22 C 2.145221 0.000000 23 H 2.310378 1.082066 0.000000 24 H 3.013420 1.086533 1.751539 0.000000 25 C 2.960133 1.538150 2.171445 2.156000 0.000000 26 H 2.745995 2.156920 2.549940 3.046853 1.087220 27 H 3.851238 2.174256 2.468737 2.547134 1.081062 28 C 3.763308 2.511131 3.459740 2.672373 1.547400 29 H 4.516193 2.878202 3.790946 2.629315 2.155751 30 H 4.450850 3.441304 4.295811 3.720528 2.170534 26 27 28 29 30 26 H 0.000000 27 H 1.757036 0.000000 28 C 2.175917 2.159516 0.000000 29 H 3.041306 2.372758 1.087766 0.000000 30 H 2.417241 2.585012 1.083057 1.753861 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 RotChk: IX=3 Diff= 3.26D-02 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 -1.539804 0.996582 -1.010631 2 6 0 1.190830 1.196554 0.241972 3 6 0 0.625475 -0.098219 -0.175181 4 6 0 -0.758721 -0.230035 -0.707257 5 1 0 -1.685354 1.331622 -2.022807 6 1 0 0.607924 2.054500 -0.057906 7 6 0 2.679936 1.392787 0.022313 8 1 0 2.870791 1.577774 -1.035016 9 1 0 3.006352 2.274440 0.563872 10 6 0 3.488346 0.164549 0.477919 11 1 0 4.537815 0.299324 0.237168 12 1 0 3.407908 0.050949 1.554754 13 6 0 2.952266 -1.098272 -0.212002 14 1 0 3.519296 -1.966539 0.108507 15 1 0 3.073313 -1.002119 -1.286403 16 6 0 1.459969 -1.323464 0.124329 17 1 0 1.092823 -2.172355 -0.435304 18 1 0 1.377759 -1.570934 1.183566 19 6 0 -1.612944 -1.445320 -0.304727 20 1 0 -1.732930 -2.100851 -1.160788 21 1 0 -1.106592 -2.003956 0.470443 22 6 0 -3.009575 -1.043080 0.230972 23 1 0 -3.376065 -1.836143 0.869411 24 1 0 -3.713665 -0.925419 -0.588154 25 6 0 -2.910737 0.280279 1.008697 26 1 0 -2.122748 0.200930 1.753563 27 1 0 -3.838092 0.500399 1.518847 28 6 0 -2.592110 1.423761 0.016036 29 1 0 -3.507906 1.694507 -0.504779 30 1 0 -2.248220 2.297133 0.556381 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9716047 0.5358460 0.4653501 Leave Link 202 at Fri Mar 23 10:18:56 2018, MaxMem= 31457280000 cpu: 0.2 elap: 0.0 (Enter /apps/gaussian/g16-a03/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 144 symmetry adapted cartesian basis functions of A symmetry. There are 144 symmetry adapted basis functions of A symmetry. 144 basis functions, 234 primitive gaussians, 144 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 698.9001292334 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Fri Mar 23 10:18:56 2018, MaxMem= 31457280000 cpu: 1.1 elap: 0.1 (Enter /apps/gaussian/g16-a03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 6.91D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Leave Link 302 at Fri Mar 23 10:18:57 2018, MaxMem= 31457280000 cpu: 2.7 elap: 0.1 (Enter /apps/gaussian/g16-a03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 23 10:18:57 2018, MaxMem= 31457280000 cpu: 0.7 elap: 0.1 (Enter /apps/gaussian/g16-a03/l401.exe) Initial guess from the checkpoint file: "CAS_S1_opt.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999931 -0.004065 0.008182 -0.007334 Ang= -1.34 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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. Harris En= -463.131376357913 Leave Link 401 at Fri Mar 23 10:18:57 2018, MaxMem= 31457280000 cpu: 7.9 elap: 0.4 (Enter /apps/gaussian/g16-a03/l405.exe) Truncation Level= 99999 a= 2 b= 0 c= 2 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 4 no. active ELECTRONS (N)= 4 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 BOTTOM WEIGHT= 6 TOP WEIGHT= 14 Configuration 1 Symmetry 1 1100 Configuration 2 Symmetry 1 1ab0 Configuration 3 Symmetry 1 1010 Configuration 4 Symmetry 1 a1b0 Configuration 5 Symmetry 1 1a0b Configuration 6 Symmetry 1 ab10 Configuration 7 Symmetry 1 10ab Configuration 8 Symmetry 1 a10b Configuration 9 Symmetry 1 0110 Configuration 10 Symmetry 1 abab Configuration 11 Symmetry 1 1001 Configuration 12 Symmetry 1 aabb Configuration 13 Symmetry 1 01ab Configuration 14 Symmetry 1 ab01 Configuration 15 Symmetry 1 a01b Configuration 16 Symmetry 1 0101 Configuration 17 Symmetry 1 0a1b Configuration 18 Symmetry 1 a0b1 Configuration 19 Symmetry 1 0ab1 Configuration 20 Symmetry 1 0011 NO OF BASIS FUNCTIONS = 20 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 20 TERTIARY SPACE = 20 NO. OF ORBITALS = 4 NO. OF ELECTRONS = 4 NO. OF WEIGHTS = 9 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 3693 LenMCI= 1527. Leave Link 405 at Fri Mar 23 10:19:14 2018, MaxMem= 31457280000 cpu: 393.7 elap: 16.4 (Enter /apps/gaussian/g16-a03/l510.exe) Enter MCSCF program. NBasis= 144 NCore= 43 NVal= 4 NVirt= 97 IFrame=0 Acc= 1.00D-08. Memory needed for Incore Integrals: 60912900 Integrals KEPT IN MEMORY IBUJAK length= 229680 Integral file not found: evaluate integrals FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 2ND ORD PT ENERGY CV -0.006740 CU -0.071244 UV -0.009362 TOTAL -462.118018 ITN= 1 MaxIt= 64 E= -462.0306712219 DE=-4.62D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -462.1179160445 DE=-8.72D-02 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -462.1451095779 DE=-2.72D-02 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -462.1526211559 DE=-7.51D-03 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -462.1552398510 DE=-2.62D-03 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -462.1560236393 DE=-7.84D-04 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -462.1562412119 DE=-2.18D-04 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -462.1563028904 DE=-6.17D-05 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -462.1563263643 DE=-2.35D-05 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -462.1563362206 DE=-9.86D-06 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -462.1563400073 DE=-3.79D-06 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -462.1563413934 DE=-1.39D-06 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -462.1563419556 DE=-5.62D-07 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -462.1563421907 DE=-2.35D-07 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -462.1563422920 DE=-1.01D-07 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -462.1563423362 DE=-4.42D-08 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -462.1563423558 DE=-1.96D-08 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -462.1563423645 DE=-8.76D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -462.2423298 ( 2) 0.7511691 ( 4) 0.3956249 ( 1)-0.3434898 ( 13) 0.1926433 ( 10) 0.1883965 ( 7)-0.1617303 ( 19)-0.1518448 ( 9) 0.1089174 ( 6) 0.0986487 ( 18) 0.0833709 ( 12)-0.0567093 ( 16) 0.0411298 ( 8)-0.0403978 ( 11) 0.0394285 ( 14)-0.0331838 ( 17)-0.0257323 ( 20)-0.0256893 ( 15) 0.0187118 ( 5)-0.0027190 ( 3) 0.0014933 ( ( 2) EIGENVALUE -462.1563424 2.3398 eV ( 4) 0.4587437 ( 10) 0.4226999 ( 2)-0.4145943 ( 1)-0.2965401 ( 6)-0.2761514 ( 7) 0.2600586 ( 5)-0.2140299 ( 9) 0.1722907 ( 18) 0.1672152 ( 11) 0.1614491 ( 19) 0.1557340 ( 15)-0.1220363 ( 17)-0.1191760 ( 14) 0.1132271 ( 20)-0.0740579 ( 3)-0.0707694 ( 13) 0.0224661 ( 8) 0.0197348 ( 16)-0.0079432 ( 12) 0.0050356 ( Final one electron symbolic density matrix: 1 2 3 4 1 0.133015D+01 2 -0.179302D-04 0.118198D+01 3 0.640915D-05 0.145621D-04 0.972449D+00 4 0.504885D-05 0.132704D-05 0.426989D-06 0.515426D+00 MCSCF converged. Leave Link 510 at Fri Mar 23 10:20:30 2018, MaxMem= 31457280000 cpu: 1738.7 elap: 72.5 (Enter /apps/gaussian/g16-a03/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. Leave Link 701 at Fri Mar 23 10:20:34 2018, MaxMem= 31457280000 cpu: 2.5 elap: 0.1 (Enter /apps/gaussian/g16-a03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 23 10:20:34 2018, MaxMem= 31457280000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-a03/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 300000000 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 300000000 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Mar 23 10:20:35 2018, MaxMem= 31457280000 cpu: 13.1 elap: 0.6 (Enter /apps/gaussian/g16-a03/l716.exe) Dipole =-8.38903573D-02-1.15504539D-01 1.86503541D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008153597 -0.000792990 0.004614083 2 6 0.005765766 0.015951333 -0.012503519 3 6 -0.015052244 -0.013433715 -0.004026159 4 6 0.007045535 0.001620850 0.005764080 5 1 0.005394369 -0.000376574 -0.000501872 6 1 -0.001562203 -0.000763087 0.008466933 7 6 0.002088326 0.000042685 0.005240920 8 1 -0.000350038 -0.001084254 0.000044612 9 1 0.000578785 0.000621972 -0.000304798 10 6 0.000785109 -0.000001197 -0.001060185 11 1 0.000010848 0.000389038 0.000401745 12 1 -0.000612947 0.000515991 -0.000134274 13 6 0.000526328 -0.002344807 0.001162081 14 1 0.000159711 0.000026549 -0.000778891 15 1 -0.000799706 0.000321801 0.000044195 16 6 -0.001737957 -0.000504138 -0.000445463 17 1 -0.001035683 -0.001491067 -0.000636109 18 1 0.000638655 0.000734794 -0.000274514 19 6 0.004727952 0.000860363 -0.001164153 20 1 0.000398770 -0.001926048 -0.000656333 21 1 0.001439421 -0.001249000 -0.000202468 22 6 -0.000528834 0.002344786 -0.000242556 23 1 -0.001809310 -0.000848375 0.000424959 24 1 0.000918005 0.000258798 0.000654128 25 6 0.003437018 0.000408901 -0.002032718 26 1 -0.001317236 0.000307376 -0.000728568 27 1 -0.001215039 -0.000208022 0.002073246 28 6 -0.001446248 -0.003015578 -0.005374964 29 1 0.001257008 0.000903987 0.001182334 30 1 0.000449437 0.002729627 0.000994227 ------------------------------------------------------------------- Cartesian Forces: Max 0.015951333 RMS 0.003828690 Leave Link 716 at Fri Mar 23 10:20:35 2018, MaxMem= 31457280000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-a03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013463360 RMS 0.001830858 Search for a local minimum. Step number 9 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .18309D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -1.88D-03 DEPred=-1.99D-03 R= 9.42D-01 TightC=F SS= 1.41D+00 RLast= 1.27D+00 DXNew= 4.8775D+00 3.8208D+00 Trust test= 9.42D-01 RLast= 1.27D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00096 0.00349 0.00354 0.00521 0.00605 Eigenvalues --- 0.01183 0.01349 0.01384 0.01537 0.02102 Eigenvalues --- 0.02778 0.02999 0.03122 0.03778 0.04014 Eigenvalues --- 0.04216 0.04270 0.04581 0.04868 0.04881 Eigenvalues --- 0.05043 0.05243 0.05369 0.05727 0.05831 Eigenvalues --- 0.05965 0.06594 0.07124 0.07309 0.07673 Eigenvalues --- 0.07824 0.07995 0.08145 0.09023 0.09074 Eigenvalues --- 0.09187 0.09252 0.09315 0.09685 0.10811 Eigenvalues --- 0.11609 0.11983 0.12091 0.13234 0.16062 Eigenvalues --- 0.17284 0.17537 0.18272 0.20307 0.21944 Eigenvalues --- 0.22225 0.22686 0.22914 0.23419 0.24992 Eigenvalues --- 0.26857 0.27702 0.28010 0.28586 0.29543 Eigenvalues --- 0.30115 0.30863 0.32834 0.35018 0.35211 Eigenvalues --- 0.35234 0.35338 0.35341 0.35448 0.35455 Eigenvalues --- 0.35487 0.35532 0.35556 0.35611 0.35725 Eigenvalues --- 0.35771 0.35837 0.35992 0.36224 0.36758 Eigenvalues --- 0.40956 0.42829 0.53621 0.99093 RFO step: Lambda=-1.68747514D-03 EMin= 9.62412604D-04 Quartic linear search produced a step of -0.00045. Iteration 1 RMS(Cart)= 0.08512255 RMS(Int)= 0.00243707 Iteration 2 RMS(Cart)= 0.00399682 RMS(Int)= 0.00012306 Iteration 3 RMS(Cart)= 0.00000460 RMS(Int)= 0.00012302 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012302 ITry= 1 IFail=0 DXMaxC= 3.55D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80719 -0.00082 0.00000 -0.00848 -0.00856 2.79863 R2 2.03349 -0.00054 0.00000 0.00022 0.00022 2.03370 R3 2.89312 -0.00355 -0.00000 -0.00126 -0.00129 2.89183 R4 2.78379 0.01346 0.00001 -0.00316 -0.00319 2.78061 R5 2.04036 -0.00151 -0.00000 0.00402 0.00402 2.04438 R6 2.86852 0.00083 -0.00001 0.00804 0.00802 2.87654 R7 2.81339 -0.01155 -0.00000 -0.02011 -0.02011 2.79328 R8 2.85800 -0.00021 0.00000 0.00328 0.00324 2.86124 R9 2.90837 -0.00324 -0.00000 -0.00120 -0.00123 2.90713 R10 2.06023 -0.00034 0.00000 -0.00077 -0.00077 2.05945 R11 2.05028 0.00053 0.00000 0.00016 0.00016 2.05045 R12 2.90900 0.00092 0.00000 -0.00065 -0.00061 2.90839 R13 2.05060 -0.00007 -0.00000 0.00040 0.00040 2.05100 R14 2.05185 -0.00020 -0.00000 -0.00020 -0.00020 2.05165 R15 2.90188 0.00250 0.00000 0.00179 0.00183 2.90371 R16 2.05115 -0.00011 -0.00000 0.00051 0.00051 2.05165 R17 2.05123 -0.00005 0.00000 -0.00027 -0.00027 2.05096 R18 2.92192 0.00047 -0.00000 0.00278 0.00280 2.92472 R19 2.04283 0.00186 0.00000 -0.00128 -0.00128 2.04155 R20 2.06143 -0.00050 -0.00000 -0.00101 -0.00101 2.06043 R21 2.05012 0.00149 0.00000 -0.00041 -0.00041 2.04971 R22 2.04349 0.00128 -0.00000 0.00043 0.00043 2.04392 R23 2.92716 0.00300 0.00001 -0.00209 -0.00203 2.92512 R24 2.04481 0.00153 0.00000 -0.00051 -0.00051 2.04430 R25 2.05325 -0.00103 -0.00000 0.00007 0.00007 2.05332 R26 2.90668 0.00008 0.00000 0.00072 0.00075 2.90743 R27 2.05455 -0.00151 -0.00000 0.00066 0.00066 2.05521 R28 2.04291 0.00204 0.00000 -0.00109 -0.00109 2.04183 R29 2.92416 0.00001 0.00000 0.00032 0.00038 2.92454 R30 2.05558 -0.00123 -0.00000 0.00102 0.00102 2.05660 R31 2.04668 0.00273 0.00000 -0.00108 -0.00108 2.04560 A1 2.11801 -0.00466 -0.00002 0.00397 0.00408 2.12209 A2 2.04301 0.00266 -0.00002 0.01615 0.01564 2.05865 A3 2.03861 0.00268 0.00001 -0.01088 -0.01085 2.02776 A4 1.99606 0.00165 0.00001 0.01669 0.01689 2.01295 A5 2.03659 -0.00184 0.00003 -0.00698 -0.00740 2.02919 A6 1.96784 0.00353 0.00003 -0.00543 -0.00519 1.96265 A7 2.13630 0.00200 -0.00001 0.00990 0.00999 2.14630 A8 2.03110 0.00071 0.00002 -0.01283 -0.01333 2.01777 A9 2.10838 -0.00265 -0.00000 0.00598 0.00608 2.11446 A10 2.08145 0.00170 -0.00000 0.00767 0.00762 2.08907 A11 1.99720 0.00147 -0.00002 0.01409 0.01355 2.01075 A12 2.08574 -0.00246 0.00001 -0.00422 -0.00437 2.08137 A13 1.91135 -0.00032 0.00000 -0.00859 -0.00852 1.90283 A14 1.90494 0.00040 0.00000 0.00347 0.00361 1.90854 A15 1.94894 0.00023 0.00000 0.00208 0.00177 1.95071 A16 1.86872 0.00017 -0.00000 0.00343 0.00339 1.87212 A17 1.90762 -0.00070 -0.00001 0.00054 0.00060 1.90822 A18 1.92052 0.00022 0.00000 -0.00094 -0.00085 1.91967 A19 1.92105 -0.00107 -0.00000 0.00041 0.00048 1.92153 A20 1.91569 -0.00079 0.00000 -0.00434 -0.00428 1.91141 A21 1.91754 0.00218 -0.00000 0.01052 0.01029 1.92784 A22 1.88039 0.00043 0.00000 -0.00042 -0.00046 1.87993 A23 1.91780 -0.00023 0.00000 -0.00413 -0.00404 1.91377 A24 1.91099 -0.00057 -0.00000 -0.00234 -0.00230 1.90869 A25 1.92069 -0.00001 0.00000 -0.00497 -0.00485 1.91584 A26 1.91020 -0.00014 -0.00000 0.00168 0.00174 1.91194 A27 1.93796 0.00073 -0.00000 0.00674 0.00645 1.94441 A28 1.88061 0.00009 -0.00000 0.00052 0.00047 1.88108 A29 1.90018 -0.00013 0.00000 -0.00165 -0.00154 1.89864 A30 1.91328 -0.00056 0.00000 -0.00254 -0.00249 1.91080 A31 1.95138 -0.00025 0.00001 -0.00293 -0.00331 1.94808 A32 1.92438 0.00015 -0.00000 0.00552 0.00566 1.93003 A33 1.91187 0.00000 0.00000 -0.00488 -0.00482 1.90705 A34 1.90662 0.00046 0.00000 -0.00068 -0.00054 1.90608 A35 1.89335 -0.00045 -0.00000 -0.00352 -0.00347 1.88987 A36 1.87438 0.00010 -0.00000 0.00674 0.00670 1.88108 A37 1.90937 0.00131 0.00001 -0.00677 -0.00658 1.90278 A38 1.91295 -0.00018 0.00000 -0.00171 -0.00169 1.91127 A39 1.96692 -0.00263 -0.00002 0.00736 0.00700 1.97392 A40 1.88103 -0.00113 -0.00000 0.00308 0.00303 1.88406 A41 1.90719 0.00028 0.00000 -0.00293 -0.00284 1.90435 A42 1.88434 0.00241 0.00001 0.00095 0.00107 1.88541 A43 1.89559 -0.00014 0.00001 -0.00669 -0.00658 1.88900 A44 1.93016 -0.00007 -0.00000 0.00053 0.00058 1.93074 A45 1.91808 0.00113 -0.00000 0.01212 0.01182 1.92990 A46 1.88042 -0.00002 -0.00000 0.00135 0.00130 1.88172 A47 1.93265 0.00006 0.00000 -0.00979 -0.00960 1.92305 A48 1.90674 -0.00098 -0.00000 0.00211 0.00208 1.90882 A49 1.90730 -0.00031 -0.00000 -0.00038 -0.00039 1.90691 A50 1.93763 -0.00001 0.00000 -0.00710 -0.00693 1.93070 A51 1.90144 0.00030 -0.00000 0.01132 0.01102 1.91246 A52 1.88944 -0.00033 -0.00000 0.00154 0.00149 1.89093 A53 1.92218 0.00030 -0.00000 0.00031 0.00039 1.92257 A54 1.90593 0.00005 0.00000 -0.00581 -0.00571 1.90021 A55 1.94500 -0.00199 -0.00001 0.00686 0.00653 1.95153 A56 1.90398 0.00069 0.00000 0.00038 0.00040 1.90438 A57 1.91912 0.00067 0.00001 -0.00702 -0.00685 1.91228 A58 1.89412 0.00145 0.00000 -0.00048 -0.00040 1.89372 A59 1.91902 0.00028 0.00000 -0.00229 -0.00219 1.91683 A60 1.88124 -0.00106 -0.00000 0.00254 0.00250 1.88374 D1 1.81489 -0.00274 0.00016 -0.10909 -0.10913 1.70577 D2 -1.83308 -0.00208 0.00014 -0.07588 -0.07575 -1.90883 D3 -1.76820 -0.00030 0.00010 -0.08863 -0.08872 -1.85692 D4 0.86701 0.00037 0.00009 -0.05542 -0.05534 0.81167 D5 -0.26871 0.00088 -0.00005 0.02593 0.02595 -0.24276 D6 -2.35978 -0.00013 -0.00005 0.02200 0.02209 -2.33769 D7 1.86379 0.00036 -0.00005 0.02280 0.02282 1.88661 D8 2.45171 0.00133 -0.00011 0.04887 0.04865 2.50036 D9 0.36065 0.00031 -0.00011 0.04494 0.04479 0.40543 D10 -1.69897 0.00080 -0.00012 0.04574 0.04552 -1.65346 D11 -0.21182 0.00415 -0.00003 0.08626 0.08618 -0.12564 D12 3.05942 0.00387 -0.00004 0.05934 0.05924 3.11866 D13 -2.56193 -0.00130 -0.00014 0.08356 0.08338 -2.47856 D14 0.70930 -0.00158 -0.00015 0.05664 0.05644 0.76574 D15 1.32083 0.00183 0.00010 -0.02524 -0.02517 1.29565 D16 -2.92180 0.00208 0.00010 -0.02400 -0.02389 -2.94569 D17 -0.79454 0.00278 0.00010 -0.02145 -0.02132 -0.81586 D18 -1.04159 -0.00276 -0.00001 -0.03759 -0.03762 -1.07921 D19 0.99897 -0.00251 -0.00001 -0.03635 -0.03634 0.96263 D20 3.12623 -0.00181 -0.00000 -0.03380 -0.03376 3.09246 D21 0.15279 0.00066 -0.00009 0.00089 0.00053 0.15332 D22 -2.45665 -0.00127 -0.00006 -0.03954 -0.03957 -2.49623 D23 -3.12406 0.00121 -0.00007 0.02764 0.02754 -3.09651 D24 0.54968 -0.00071 -0.00004 -0.01279 -0.01255 0.53713 D25 -0.76193 0.00062 0.00011 -0.04548 -0.04536 -0.80729 D26 -2.88664 0.00010 0.00010 -0.04648 -0.04636 -2.93300 D27 1.33744 -0.00011 0.00011 -0.05506 -0.05501 1.28243 D28 2.50709 -0.00002 0.00009 -0.07229 -0.07211 2.43498 D29 0.38238 -0.00054 0.00009 -0.07328 -0.07311 0.30927 D30 -1.67673 -0.00075 0.00009 -0.08187 -0.08176 -1.75849 D31 1.73722 -0.00014 -0.00007 0.03402 0.03398 1.77121 D32 -2.48702 -0.00085 -0.00006 0.03276 0.03280 -2.45421 D33 -0.38817 0.00035 -0.00006 0.03761 0.03760 -0.35057 D34 -1.91209 0.00183 -0.00009 0.07105 0.07092 -1.84117 D35 0.14685 0.00112 -0.00008 0.06979 0.06974 0.21660 D36 2.24570 0.00232 -0.00008 0.07464 0.07454 2.32024 D37 3.06297 -0.00014 -0.00001 -0.02293 -0.02299 3.03999 D38 -1.15342 -0.00074 -0.00001 -0.02583 -0.02586 -1.17928 D39 0.94885 -0.00057 -0.00001 -0.02484 -0.02495 0.92390 D40 0.94544 0.00059 -0.00001 -0.01384 -0.01383 0.93161 D41 3.01223 -0.00002 -0.00001 -0.01675 -0.01670 2.99552 D42 -1.16868 0.00015 -0.00001 -0.01576 -0.01579 -1.18447 D43 -1.10196 0.00067 -0.00000 -0.01778 -0.01781 -1.11977 D44 0.96483 0.00006 -0.00000 -0.02069 -0.02069 0.94414 D45 3.06710 0.00023 -0.00000 -0.01969 -0.01977 3.04733 D46 -3.13996 -0.00041 -0.00004 0.03553 0.03554 -3.10442 D47 1.07972 -0.00043 -0.00004 0.03684 0.03680 1.11652 D48 -1.03485 -0.00011 -0.00004 0.03456 0.03457 -1.00028 D49 1.02715 -0.00034 -0.00004 0.03092 0.03092 1.05807 D50 -1.03635 -0.00036 -0.00004 0.03223 0.03219 -1.00416 D51 3.13226 -0.00004 -0.00004 0.02995 0.02995 -3.12097 D52 -1.03485 -0.00038 -0.00004 0.03529 0.03524 -0.99961 D53 -3.09835 -0.00040 -0.00004 0.03660 0.03650 -3.06185 D54 1.07026 -0.00008 -0.00004 0.03432 0.03427 1.10453 D55 0.93013 -0.00038 -0.00001 -0.00008 -0.00017 0.92996 D56 3.06503 -0.00004 -0.00001 0.00449 0.00442 3.06945 D57 -1.18003 0.00008 -0.00002 0.01019 0.01017 -1.16986 D58 3.04732 -0.00001 -0.00001 -0.00308 -0.00314 3.04418 D59 -1.10096 0.00033 -0.00001 0.00149 0.00144 -1.09952 D60 0.93716 0.00044 -0.00001 0.00720 0.00719 0.94436 D61 -1.18263 -0.00031 -0.00001 -0.00486 -0.00488 -1.18751 D62 0.95227 0.00004 -0.00001 -0.00029 -0.00030 0.95197 D63 2.99040 0.00015 -0.00001 0.00541 0.00545 2.99585 D64 -2.72040 -0.00000 0.00002 0.01055 0.01067 -2.70974 D65 1.50277 0.00014 0.00002 0.01265 0.01272 1.51549 D66 -0.60378 0.00067 0.00002 0.00177 0.00193 -0.60184 D67 1.43616 -0.00010 0.00002 0.01632 0.01639 1.45256 D68 -0.62385 0.00005 0.00002 0.01842 0.01845 -0.60540 D69 -2.73040 0.00058 0.00003 0.00754 0.00766 -2.72274 D70 -0.60518 -0.00025 0.00001 0.01371 0.01374 -0.59144 D71 -2.66519 -0.00010 0.00002 0.01581 0.01579 -2.64940 D72 1.51145 0.00043 0.00002 0.00493 0.00500 1.51645 D73 -0.90551 -0.00010 0.00001 -0.03914 -0.03907 -0.94458 D74 -2.98835 0.00051 0.00001 -0.03642 -0.03641 -3.02475 D75 1.19536 0.00026 0.00001 -0.03212 -0.03208 1.16328 D76 1.18874 0.00050 0.00002 -0.04585 -0.04582 1.14292 D77 -0.89410 0.00111 0.00002 -0.04314 -0.04315 -0.93725 D78 -2.99358 0.00085 0.00002 -0.03884 -0.03882 -3.03240 D79 -3.02612 -0.00010 0.00002 -0.04879 -0.04871 -3.07484 D80 1.17422 0.00051 0.00002 -0.04608 -0.04605 1.12818 D81 -0.92525 0.00026 0.00002 -0.04178 -0.04172 -0.96697 D82 -0.73408 -0.00008 0.00001 0.01468 0.01482 -0.71926 D83 1.36280 0.00050 0.00001 0.01906 0.01910 1.38190 D84 -2.86664 0.00023 0.00001 0.02054 0.02063 -2.84601 D85 1.35760 -0.00009 0.00001 0.02142 0.02149 1.37908 D86 -2.82870 0.00048 0.00001 0.02580 0.02577 -2.80294 D87 -0.77496 0.00021 0.00001 0.02728 0.02730 -0.74767 D88 -2.85300 -0.00029 0.00001 0.01995 0.02006 -2.83294 D89 -0.75611 0.00029 0.00001 0.02433 0.02434 -0.73177 D90 1.29763 0.00001 0.00001 0.02581 0.02587 1.32350 Item Value Threshold Converged? Maximum Force 0.013463 0.000450 NO RMS Force 0.001831 0.000300 NO Maximum Displacement 0.354809 0.001800 NO RMS Displacement 0.085189 0.001200 NO Predicted change in Energy=-9.659795D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Mar 23 10:20:35 2018, MaxMem= 31457280000 cpu: 1.2 elap: 0.1 (Enter /apps/gaussian/g16-a03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.454172 1.191367 -0.706235 2 6 0 1.349600 1.038406 0.403414 3 6 0 0.625748 -0.153943 -0.065049 4 6 0 -0.779192 -0.114006 -0.522710 5 1 0 -1.532108 1.654453 -1.674564 6 1 0 0.825731 1.976691 0.278699 7 6 0 2.816403 1.134529 0.008013 8 1 0 2.883295 1.393244 -1.048533 9 1 0 3.287486 1.936757 0.566442 10 6 0 3.562482 -0.188395 0.256860 11 1 0 4.575378 -0.123302 -0.127549 12 1 0 3.625739 -0.373797 1.324727 13 6 0 2.826893 -1.355341 -0.420050 14 1 0 3.341358 -2.287188 -0.206256 15 1 0 2.832598 -1.212951 -1.495977 16 6 0 1.365811 -1.467080 0.078060 17 1 0 0.861780 -2.248946 -0.471286 18 1 0 1.383957 -1.757142 1.128943 19 6 0 -1.711034 -1.292829 -0.193037 20 1 0 -1.868459 -1.880806 -1.090806 21 1 0 -1.241027 -1.929518 0.544233 22 6 0 -3.082985 -0.844392 0.366136 23 1 0 -3.486282 -1.652499 0.961620 24 1 0 -3.780516 -0.647867 -0.443470 25 6 0 -2.928701 0.422436 1.225475 26 1 0 -2.179887 0.245499 1.994094 27 1 0 -3.862118 0.669228 1.710531 28 6 0 -2.501788 1.608879 0.328162 29 1 0 -3.382461 1.985447 -0.188581 30 1 0 -2.107277 2.409277 0.940940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.019247 0.000000 3 C 2.558719 1.471433 0.000000 4 C 1.480972 2.591817 1.478142 0.000000 5 H 1.076189 3.605793 3.243020 2.240780 0.000000 6 H 2.604762 1.081837 2.167431 2.754823 3.078713 7 C 4.330265 1.522200 2.542532 3.843021 4.691581 8 H 4.355633 2.141560 2.908187 3.995260 4.467206 9 H 4.965746 2.142199 3.443060 4.682922 5.322621 10 C 5.291324 2.534436 2.954525 4.411734 5.751637 11 H 6.198282 3.469457 3.950244 5.369140 6.546377 12 H 5.690346 2.832657 3.313572 4.783716 6.301819 13 C 4.989503 2.930958 2.532671 3.815141 5.443671 14 H 5.945370 3.924076 3.456184 4.669239 6.437634 15 H 4.978035 3.297815 2.835356 3.898712 5.225377 16 C 3.954082 2.526575 1.514102 2.606295 4.605822 17 H 4.153864 3.436532 2.147039 2.693214 4.734459 18 H 4.485149 2.888367 2.137930 3.179162 5.291698 19 C 2.549624 3.893314 2.602689 1.538388 3.303545 20 H 3.123744 4.594605 3.202390 2.151933 3.598884 21 H 3.368831 3.942049 2.647402 2.155862 4.225238 22 C 2.819100 4.816028 3.797017 2.575068 3.579651 23 H 3.872827 5.562223 4.495387 3.449425 4.658776 24 H 2.977197 5.466152 4.449980 3.049464 3.445520 25 C 2.548920 4.399893 3.825150 2.822111 3.446529 26 H 2.951797 3.951739 3.503029 2.902671 3.982941 27 H 3.451317 5.385801 4.896043 3.886548 4.225930 28 C 1.530292 3.894135 3.611597 2.580630 2.225594 29 H 2.148680 4.862072 4.545106 3.361005 2.396144 30 H 2.150124 3.757421 3.879630 3.205158 2.782344 6 7 8 9 10 6 H 0.000000 7 C 2.178367 0.000000 8 H 2.517046 1.089816 0.000000 9 H 2.478836 1.085050 1.751263 0.000000 10 C 3.489681 1.539053 2.160307 2.165117 0.000000 11 H 4.316812 2.166681 2.451789 2.526684 1.085342 12 H 3.802501 2.159584 3.050577 2.455213 1.085686 13 C 3.949093 2.526420 2.820087 3.467452 1.536575 14 H 4.974356 3.468376 3.803266 4.294377 2.160626 15 H 4.165430 2.787994 2.644812 3.792250 2.157518 16 C 3.491633 2.979512 3.428327 3.939221 2.548013 17 H 4.291827 3.936772 4.205388 4.947831 3.474170 18 H 3.869889 3.416159 4.112706 4.193414 2.822670 19 C 4.165030 5.141029 5.390244 5.999354 5.406677 20 H 4.900458 5.678696 5.770646 6.626012 5.845988 21 H 4.427241 5.112597 5.530613 5.954494 5.117401 22 C 4.821226 6.232749 6.527235 6.953979 6.678660 23 H 5.677223 6.957064 7.340898 7.676123 7.233627 24 H 5.350452 6.848366 6.995614 7.593211 7.390615 25 C 4.172272 5.915700 6.316081 6.431833 6.591417 26 H 3.869541 5.449570 6.017534 5.898365 6.015068 27 H 5.073020 6.907801 7.323744 7.350674 7.614024 28 C 3.348150 5.348893 5.562454 5.803445 6.325396 29 H 4.234065 6.260082 6.352158 6.712721 7.290832 30 H 3.037800 5.170876 5.467735 5.428350 6.273916 11 12 13 14 15 11 H 0.000000 12 H 1.753187 0.000000 13 C 2.158860 2.155419 0.000000 14 H 2.492268 2.466951 1.085689 0.000000 15 H 2.469254 3.047888 1.085323 1.753910 0.000000 16 C 3.485590 2.802984 1.547695 2.157822 2.166481 17 H 4.292706 3.792270 2.159357 2.493994 2.451000 18 H 3.799128 2.641507 2.154736 2.427987 3.047115 19 C 6.394612 5.624000 4.544032 5.149329 4.727434 20 H 6.748313 6.188061 4.772039 5.299978 4.765515 21 H 6.127338 5.168641 4.219893 4.657189 4.611979 22 C 7.708063 6.793184 5.983796 6.609196 6.212683 23 H 8.277385 7.235176 6.469428 6.955820 6.794206 24 H 8.378302 7.619334 6.645218 7.311958 6.720147 25 C 7.644587 6.603372 6.244606 6.978936 6.578249 26 H 7.090204 5.876808 5.784343 6.460664 6.279545 27 H 8.671677 7.569990 7.306239 8.019010 7.657906 28 C 7.300301 6.516957 6.143391 7.043244 6.304433 29 H 8.232724 7.547914 7.054822 7.966521 7.110977 30 H 7.225891 6.384376 6.353792 7.284261 6.592531 16 17 18 19 20 16 C 0.000000 17 H 1.080343 0.000000 18 H 1.090331 1.753646 0.000000 19 C 3.093677 2.758796 3.397380 0.000000 20 H 3.463802 2.823746 3.939644 1.084661 0.000000 21 H 2.688265 2.356928 2.694836 1.081595 1.751970 22 C 4.501391 4.270272 4.622615 1.547908 2.161460 23 H 4.935369 4.616775 4.874237 2.148046 2.623343 24 H 5.237155 4.910717 5.511331 2.182074 2.365406 25 C 4.830080 4.937917 4.833105 2.537129 3.434268 26 H 4.379051 4.642423 4.178522 2.714741 3.759624 27 H 5.878777 5.965842 5.809202 3.478563 4.280752 28 C 4.947969 5.180301 5.202919 3.052352 3.820010 29 H 5.876830 6.001965 6.201741 3.679780 4.249015 30 H 5.275703 5.701642 5.439036 3.892108 4.752877 21 22 23 24 25 21 H 0.000000 22 C 2.145234 0.000000 23 H 2.300461 1.081798 0.000000 24 H 3.011178 1.086569 1.752181 0.000000 25 C 2.973890 1.538545 2.164688 2.157896 0.000000 26 H 2.777455 2.157243 2.524890 3.049891 1.087569 27 H 3.870898 2.169214 2.468306 2.526087 1.080487 28 C 3.762507 2.521462 3.465124 2.706190 1.547602 29 H 4.522135 2.899205 3.816857 2.675399 2.156027 30 H 4.442174 3.445108 4.289535 3.749993 2.168694 26 27 28 29 30 26 H 0.000000 27 H 1.757799 0.000000 28 C 2.176639 2.155084 0.000000 29 H 3.039355 2.359900 1.088307 0.000000 30 H 2.407559 2.588341 1.082484 1.755432 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 RotChk: IX=2 Diff= 1.39D-02 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 -1.504821 1.030258 -0.950156 2 6 0 1.224328 1.191576 0.331085 3 6 0 0.634864 -0.085895 -0.099865 4 6 0 -0.735958 -0.197278 -0.641479 5 1 0 -1.558615 1.425273 -1.949783 6 1 0 0.632729 2.070949 0.114093 7 6 0 2.700363 1.392065 0.017687 8 1 0 2.813430 1.591259 -1.047787 9 1 0 3.065402 2.264881 0.548980 10 6 0 3.537177 0.157276 0.396791 11 1 0 4.563751 0.287709 0.069531 12 1 0 3.546644 0.043094 1.476415 13 6 0 2.947379 -1.108579 -0.244155 14 1 0 3.523330 -1.976987 0.060586 15 1 0 3.010616 -1.031594 -1.324895 16 6 0 1.471708 -1.317880 0.172916 17 1 0 1.071610 -2.172793 -0.352618 18 1 0 1.446197 -1.541114 1.239845 19 6 0 -1.584942 -1.431281 -0.290622 20 1 0 -1.634141 -2.084047 -1.155471 21 1 0 -1.111785 -1.978449 0.513478 22 6 0 -3.022934 -1.072078 0.155666 23 1 0 -3.394626 -1.874972 0.778155 24 1 0 -3.680726 -0.986923 -0.704968 25 6 0 -3.031338 0.253067 0.937358 26 1 0 -2.321547 0.189413 1.758911 27 1 0 -4.011553 0.445810 1.349040 28 6 0 -2.648409 1.415953 -0.009285 29 1 0 -3.522343 1.681755 -0.600894 30 1 0 -2.362869 2.283510 0.571733 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0097200 0.5276692 0.4566612 Leave Link 202 at Fri Mar 23 10:20:35 2018, MaxMem= 31457280000 cpu: 0.2 elap: 0.0 (Enter /apps/gaussian/g16-a03/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 144 symmetry adapted cartesian basis functions of A symmetry. There are 144 symmetry adapted basis functions of A symmetry. 144 basis functions, 234 primitive gaussians, 144 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 697.3922189236 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Fri Mar 23 10:20:35 2018, MaxMem= 31457280000 cpu: 1.1 elap: 0.1 (Enter /apps/gaussian/g16-a03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 6.86D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Leave Link 302 at Fri Mar 23 10:20:35 2018, MaxMem= 31457280000 cpu: 2.6 elap: 0.1 (Enter /apps/gaussian/g16-a03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 23 10:20:35 2018, MaxMem= 31457280000 cpu: 0.7 elap: 0.0 (Enter /apps/gaussian/g16-a03/l401.exe) Initial guess from the checkpoint file: "CAS_S1_opt.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999983 -0.005072 0.002605 -0.000896 Ang= -0.66 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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. Harris En= -463.139565157782 Leave Link 401 at Fri Mar 23 10:20:35 2018, MaxMem= 31457280000 cpu: 7.6 elap: 0.3 (Enter /apps/gaussian/g16-a03/l405.exe) Truncation Level= 99999 a= 2 b= 0 c= 2 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 4 no. active ELECTRONS (N)= 4 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 BOTTOM WEIGHT= 6 TOP WEIGHT= 14 Configuration 1 Symmetry 1 1100 Configuration 2 Symmetry 1 1ab0 Configuration 3 Symmetry 1 1010 Configuration 4 Symmetry 1 a1b0 Configuration 5 Symmetry 1 1a0b Configuration 6 Symmetry 1 ab10 Configuration 7 Symmetry 1 10ab Configuration 8 Symmetry 1 a10b Configuration 9 Symmetry 1 0110 Configuration 10 Symmetry 1 abab Configuration 11 Symmetry 1 1001 Configuration 12 Symmetry 1 aabb Configuration 13 Symmetry 1 01ab Configuration 14 Symmetry 1 ab01 Configuration 15 Symmetry 1 a01b Configuration 16 Symmetry 1 0101 Configuration 17 Symmetry 1 0a1b Configuration 18 Symmetry 1 a0b1 Configuration 19 Symmetry 1 0ab1 Configuration 20 Symmetry 1 0011 NO OF BASIS FUNCTIONS = 20 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 20 TERTIARY SPACE = 20 NO. OF ORBITALS = 4 NO. OF ELECTRONS = 4 NO. OF WEIGHTS = 9 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 3693 LenMCI= 1527. Leave Link 405 at Fri Mar 23 10:20:59 2018, MaxMem= 31457280000 cpu: 557.0 elap: 23.2 (Enter /apps/gaussian/g16-a03/l510.exe) Enter MCSCF program. NBasis= 144 NCore= 43 NVal= 4 NVirt= 97 IFrame=0 Acc= 1.00D-08. Memory needed for Incore Integrals: 60912900 Integrals KEPT IN MEMORY IBUJAK length= 229680 Integral file not found: evaluate integrals FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 2ND ORD PT ENERGY CV -0.000596 CU -0.008934 UV -0.000798 TOTAL -462.153108 ITN= 1 MaxIt= 64 E= -462.1427800750 DE=-4.62D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -462.1555454595 DE=-1.28D-02 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -462.1573473003 DE=-1.80D-03 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -462.1576654143 DE=-3.18D-04 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -462.1577350378 DE=-6.96D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -462.1577573367 DE=-2.23D-05 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -462.1577656850 DE=-8.35D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -462.1577689925 DE=-3.31D-06 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -462.1577703359 DE=-1.34D-06 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -462.1577708882 DE=-5.52D-07 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -462.1577711177 DE=-2.29D-07 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -462.1577712140 DE=-9.63D-08 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -462.1577712548 DE=-4.09D-08 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -462.1577712723 DE=-1.75D-08 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -462.1577712799 DE=-7.58D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -462.2464861 ( 2) 0.7346912 ( 4) 0.3932275 ( 1)-0.3926234 ( 13) 0.1892931 ( 7)-0.1784499 ( 10) 0.1654527 ( 19)-0.1428350 ( 9) 0.0991808 ( 18) 0.0848849 ( 6) 0.0843905 ( 12)-0.0602700 ( 16) 0.0519441 ( 11) 0.0382342 ( 8)-0.0325701 ( 14)-0.0316152 ( 20)-0.0268628 ( 5) 0.0217444 ( 15) 0.0169161 ( 17)-0.0163618 ( 3) 0.0151641 ( ( 2) EIGENVALUE -462.1577713 2.4141 eV ( 4) 0.4286084 ( 2)-0.4123873 ( 10) 0.3918451 ( 6)-0.3425210 ( 1)-0.3189612 ( 5)-0.2458431 ( 7) 0.2112653 ( 11) 0.1758681 ( 9) 0.1568661 ( 19) 0.1496148 ( 18) 0.1443357 ( 14) 0.1433964 ( 15)-0.1303873 ( 17)-0.1301122 ( 3)-0.0823977 ( 20)-0.0718179 ( 13) 0.0492552 ( 12) 0.0227224 ( 8) 0.0202153 ( 16)-0.0039350 ( Final one electron symbolic density matrix: 1 2 3 4 1 0.134307D+01 2 -0.216383D-06 0.118756D+01 3 -0.333250D-05 -0.674553D-05 0.973713D+00 4 -0.416488D-05 -0.121835D-05 -0.105301D-04 0.495661D+00 MCSCF converged. Leave Link 510 at Fri Mar 23 10:22:05 2018, MaxMem= 31457280000 cpu: 1487.4 elap: 62.0 (Enter /apps/gaussian/g16-a03/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. Leave Link 701 at Fri Mar 23 10:22:09 2018, MaxMem= 31457280000 cpu: 2.7 elap: 0.1 (Enter /apps/gaussian/g16-a03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 23 10:22:09 2018, MaxMem= 31457280000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-a03/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 300000000 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 300000000 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Mar 23 10:22:10 2018, MaxMem= 31457280000 cpu: 15.4 elap: 0.7 (Enter /apps/gaussian/g16-a03/l716.exe) Dipole =-9.64241527D-02-1.16733879D-01-2.96524076D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010557108 -0.000027137 0.003142939 2 6 0.006457346 0.017282258 -0.011865543 3 6 -0.008525405 -0.012523708 -0.003012900 4 6 0.002473358 0.001005941 0.005560207 5 1 0.006364827 -0.000613581 -0.000343924 6 1 -0.001190561 -0.003289705 0.008134544 7 6 0.000495658 -0.000537901 0.004231219 8 1 0.000161960 -0.000692262 -0.000169181 9 1 0.000306918 0.000468653 -0.000512242 10 6 0.000401356 -0.000601741 -0.000108184 11 1 -0.000017247 0.000534581 0.000593903 12 1 -0.000574896 0.000327822 0.000033484 13 6 0.000300120 -0.002011417 0.000525992 14 1 0.000079577 0.000082003 -0.001090133 15 1 -0.000692769 0.000487378 -0.000008315 16 6 -0.000906600 0.001070413 0.000120503 17 1 -0.001085771 -0.001603236 -0.000445929 18 1 0.000115785 0.000147792 -0.000321735 19 6 0.004718106 0.002452357 -0.000964622 20 1 0.000418375 -0.002701929 -0.000420242 21 1 0.001302346 -0.001213415 -0.000217941 22 6 -0.000938268 0.002671383 -0.000225592 23 1 -0.002627947 -0.001111688 0.000076457 24 1 0.001040825 0.000546841 0.000715803 25 6 0.004613430 0.000265822 -0.001973176 26 1 -0.001306180 0.000294634 -0.001126984 27 1 -0.001562102 -0.000377112 0.002776400 28 6 -0.000772877 -0.004651528 -0.005843060 29 1 0.001622813 0.000954891 0.001344294 30 1 -0.000115068 0.003363589 0.001393959 ------------------------------------------------------------------- Cartesian Forces: Max 0.017282258 RMS 0.003657421 Leave Link 716 at Fri Mar 23 10:22:10 2018, MaxMem= 31457280000 cpu: 0.5 elap: 0.0 (Enter /apps/gaussian/g16-a03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011706464 RMS 0.001626153 Search for a local minimum. Step number 10 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .16262D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -1.43D-03 DEPred=-9.66D-04 R= 1.48D+00 TightC=F SS= 1.41D+00 RLast= 3.85D-01 DXNew= 5.0454D+00 1.1554D+00 Trust test= 1.48D+00 RLast= 3.85D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00094 0.00349 0.00441 0.00542 0.00602 Eigenvalues --- 0.00943 0.01237 0.01355 0.01457 0.01891 Eigenvalues --- 0.02705 0.02883 0.03075 0.03258 0.03678 Eigenvalues --- 0.04172 0.04275 0.04339 0.04856 0.04864 Eigenvalues --- 0.04970 0.05232 0.05284 0.05718 0.05851 Eigenvalues --- 0.05957 0.06628 0.07171 0.07389 0.07771 Eigenvalues --- 0.07913 0.08052 0.08244 0.08901 0.09124 Eigenvalues --- 0.09165 0.09298 0.09301 0.09616 0.10732 Eigenvalues --- 0.11647 0.12055 0.12141 0.13461 0.16398 Eigenvalues --- 0.17508 0.17662 0.18450 0.18759 0.21843 Eigenvalues --- 0.22483 0.22717 0.22985 0.23201 0.25025 Eigenvalues --- 0.27147 0.27711 0.28037 0.28564 0.29509 Eigenvalues --- 0.30258 0.30988 0.32115 0.35029 0.35209 Eigenvalues --- 0.35235 0.35338 0.35346 0.35450 0.35460 Eigenvalues --- 0.35491 0.35513 0.35554 0.35609 0.35669 Eigenvalues --- 0.35747 0.35815 0.35984 0.36231 0.36763 Eigenvalues --- 0.37140 0.47343 0.52785 0.71840 RFO step: Lambda=-3.15145733D-03 EMin= 9.36651391D-04 Quartic linear search produced a step of 1.71600. Iteration 1 RMS(Cart)= 0.17046159 RMS(Int)= 0.01123495 Iteration 2 RMS(Cart)= 0.02356768 RMS(Int)= 0.00084259 Iteration 3 RMS(Cart)= 0.00035927 RMS(Int)= 0.00082502 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00082502 ITry= 1 IFail=0 DXMaxC= 7.56D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79863 -0.00037 -0.01469 -0.01722 -0.03244 2.76619 R2 2.03370 -0.00042 0.00037 0.00126 0.00164 2.03534 R3 2.89183 -0.00386 -0.00221 -0.00421 -0.00673 2.88510 R4 2.78061 0.01171 -0.00547 0.00250 -0.00239 2.77822 R5 2.04438 -0.00321 0.00689 -0.00581 0.00108 2.04546 R6 2.87654 -0.00080 0.01376 -0.00120 0.01289 2.88943 R7 2.79328 -0.00563 -0.03451 -0.01040 -0.04491 2.74837 R8 2.86124 -0.00104 0.00556 0.00487 0.01089 2.87213 R9 2.90713 -0.00321 -0.00212 -0.00269 -0.00506 2.90207 R10 2.05945 0.00001 -0.00133 0.00103 -0.00029 2.05916 R11 2.05045 0.00022 0.00028 -0.00082 -0.00054 2.04990 R12 2.90839 0.00113 -0.00104 -0.00343 -0.00494 2.90344 R13 2.05100 -0.00019 0.00068 -0.00089 -0.00021 2.05079 R14 2.05165 -0.00006 -0.00035 0.00058 0.00023 2.05188 R15 2.90371 0.00231 0.00314 0.00279 0.00539 2.90910 R16 2.05165 -0.00025 0.00087 -0.00097 -0.00010 2.05155 R17 2.05096 0.00007 -0.00046 0.00050 0.00004 2.05100 R18 2.92472 0.00019 0.00480 -0.00001 0.00446 2.92918 R19 2.04155 0.00189 -0.00219 0.00138 -0.00081 2.04074 R20 2.06043 -0.00035 -0.00173 -0.00146 -0.00318 2.05724 R21 2.04971 0.00175 -0.00070 0.00116 0.00045 2.05017 R22 2.04392 0.00113 0.00074 -0.00028 0.00046 2.04437 R23 2.92512 0.00321 -0.00349 0.00802 0.00488 2.93000 R24 2.04430 0.00185 -0.00087 0.00136 0.00049 2.04479 R25 2.05332 -0.00110 0.00012 -0.00047 -0.00035 2.05296 R26 2.90743 -0.00028 0.00128 0.00076 0.00248 2.90991 R27 2.05521 -0.00174 0.00113 -0.00208 -0.00095 2.05426 R28 2.04183 0.00251 -0.00186 0.00213 0.00027 2.04209 R29 2.92454 -0.00025 0.00065 -0.00021 0.00074 2.92528 R30 2.05660 -0.00162 0.00175 -0.00143 0.00032 2.05692 R31 2.04560 0.00323 -0.00186 0.00246 0.00061 2.04620 A1 2.12209 -0.00524 0.00700 -0.02208 -0.01407 2.10802 A2 2.05865 0.00232 0.02684 0.01775 0.04204 2.10069 A3 2.02776 0.00367 -0.01861 -0.00114 -0.01934 2.00842 A4 2.01295 0.00043 0.02898 0.02554 0.05173 2.06468 A5 2.02919 -0.00137 -0.01271 0.03193 0.01762 2.04681 A6 1.96265 0.00423 -0.00891 0.02790 0.01536 1.97801 A7 2.14630 0.00139 0.01715 -0.01338 0.00057 2.14687 A8 2.01777 0.00090 -0.02288 0.01354 -0.01091 2.00686 A9 2.11446 -0.00225 0.01043 0.00747 0.01469 2.12914 A10 2.08907 0.00149 0.01308 0.00830 0.02025 2.10932 A11 2.01075 0.00084 0.02326 0.00931 0.02829 2.03905 A12 2.08137 -0.00155 -0.00750 0.00386 -0.00573 2.07564 A13 1.90283 0.00027 -0.01463 -0.00174 -0.01610 1.88672 A14 1.90854 0.00007 0.00619 0.00158 0.00785 1.91639 A15 1.95071 0.00004 0.00304 0.00239 0.00481 1.95553 A16 1.87212 -0.00001 0.00582 0.00268 0.00848 1.88060 A17 1.90822 -0.00083 0.00103 -0.00598 -0.00483 1.90338 A18 1.91967 0.00046 -0.00146 0.00105 -0.00030 1.91937 A19 1.92153 -0.00119 0.00083 -0.00554 -0.00413 1.91741 A20 1.91141 -0.00035 -0.00735 0.00064 -0.00667 1.90474 A21 1.92784 0.00167 0.01766 0.00596 0.02259 1.95042 A22 1.87993 0.00030 -0.00079 0.00153 0.00050 1.88044 A23 1.91377 -0.00006 -0.00693 -0.00025 -0.00701 1.90675 A24 1.90869 -0.00041 -0.00395 -0.00245 -0.00599 1.90270 A25 1.91584 0.00011 -0.00832 -0.00381 -0.01197 1.90387 A26 1.91194 -0.00003 0.00299 0.00206 0.00545 1.91739 A27 1.94441 0.00027 0.01106 -0.00196 0.00814 1.95255 A28 1.88108 -0.00004 0.00081 0.00132 0.00199 1.88307 A29 1.89864 -0.00009 -0.00264 0.00150 -0.00055 1.89808 A30 1.91080 -0.00022 -0.00427 0.00100 -0.00332 1.90748 A31 1.94808 -0.00032 -0.00568 0.00624 0.00020 1.94828 A32 1.93003 -0.00003 0.00971 -0.00180 0.00789 1.93792 A33 1.90705 0.00024 -0.00827 -0.00249 -0.01071 1.89634 A34 1.90608 0.00059 -0.00093 0.00153 0.00070 1.90678 A35 1.88987 -0.00028 -0.00596 -0.00895 -0.01497 1.87490 A36 1.88108 -0.00019 0.01149 0.00530 0.01681 1.89789 A37 1.90278 0.00132 -0.01130 0.01354 0.00309 1.90588 A38 1.91127 -0.00008 -0.00290 -0.00205 -0.00471 1.90655 A39 1.97392 -0.00224 0.01201 -0.01105 -0.00089 1.97303 A40 1.88406 -0.00129 0.00520 -0.00058 0.00439 1.88845 A41 1.90435 0.00023 -0.00487 -0.00180 -0.00596 1.89839 A42 1.88541 0.00206 0.00183 0.00218 0.00435 1.88976 A43 1.88900 0.00008 -0.01130 0.00556 -0.00537 1.88364 A44 1.93074 0.00016 0.00099 -0.00325 -0.00174 1.92899 A45 1.92990 0.00071 0.02028 -0.00063 0.01806 1.94796 A46 1.88172 -0.00024 0.00223 -0.00141 0.00055 1.88226 A47 1.92305 0.00013 -0.01648 0.00379 -0.01187 1.91118 A48 1.90882 -0.00085 0.00357 -0.00394 -0.00035 1.90847 A49 1.90691 -0.00003 -0.00066 0.00298 0.00226 1.90918 A50 1.93070 -0.00013 -0.01190 0.00008 -0.01100 1.91970 A51 1.91246 -0.00006 0.01892 -0.00760 0.00987 1.92233 A52 1.89093 -0.00054 0.00255 -0.00323 -0.00092 1.89002 A53 1.92257 0.00048 0.00067 0.00139 0.00260 1.92517 A54 1.90021 0.00028 -0.00980 0.00647 -0.00305 1.89716 A55 1.95153 -0.00157 0.01121 -0.00921 0.00023 1.95177 A56 1.90438 0.00058 0.00069 -0.00723 -0.00639 1.89799 A57 1.91228 0.00067 -0.01175 0.01629 0.00543 1.91770 A58 1.89372 0.00135 -0.00069 -0.00245 -0.00285 1.89087 A59 1.91683 0.00020 -0.00376 0.00387 0.00077 1.91760 A60 1.88374 -0.00122 0.00429 -0.00133 0.00274 1.88648 D1 1.70577 -0.00352 -0.18726 -0.06308 -0.25176 1.45401 D2 -1.90883 -0.00227 -0.12999 -0.01562 -0.14541 -2.05425 D3 -1.85692 -0.00056 -0.15223 -0.07769 -0.23189 -2.08881 D4 0.81167 0.00069 -0.09496 -0.03023 -0.12555 0.68612 D5 -0.24276 0.00055 0.04453 0.02333 0.06784 -0.17492 D6 -2.33769 -0.00053 0.03790 0.03700 0.07545 -2.26224 D7 1.88661 0.00022 0.03915 0.03338 0.07276 1.95936 D8 2.50036 0.00122 0.08349 0.00412 0.08683 2.58719 D9 0.40543 0.00014 0.07686 0.01779 0.09444 0.49987 D10 -1.65346 0.00089 0.07811 0.01417 0.09174 -1.56171 D11 -0.12564 0.00441 0.14789 0.10286 0.25119 0.12555 D12 3.11866 0.00408 0.10166 0.01852 0.12180 -3.04273 D13 -2.47856 -0.00130 0.14308 -0.00873 0.13282 -2.34574 D14 0.76574 -0.00164 0.09685 -0.09307 0.00343 0.76917 D15 1.29565 0.00174 -0.04320 0.06619 0.02295 1.31861 D16 -2.94569 0.00191 -0.04100 0.06932 0.02832 -2.91737 D17 -0.81586 0.00257 -0.03658 0.07332 0.03668 -0.77918 D18 -1.07921 -0.00224 -0.06455 -0.04114 -0.10564 -1.18485 D19 0.96263 -0.00207 -0.06235 -0.03802 -0.10028 0.86235 D20 3.09246 -0.00141 -0.05793 -0.03401 -0.09192 3.00055 D21 0.15332 0.00105 0.00090 -0.03092 -0.03157 0.12175 D22 -2.49623 -0.00094 -0.06791 -0.08182 -0.14943 -2.64566 D23 -3.09651 0.00159 0.04727 0.05822 0.10519 -2.99132 D24 0.53713 -0.00039 -0.02154 0.00731 -0.01268 0.52445 D25 -0.80729 0.00072 -0.07784 0.06124 -0.01674 -0.82403 D26 -2.93300 0.00021 -0.07956 0.05626 -0.02333 -2.95633 D27 1.28243 0.00032 -0.09439 0.05238 -0.04205 1.24038 D28 2.43498 0.00016 -0.12375 -0.02009 -0.14379 2.29118 D29 0.30927 -0.00034 -0.12547 -0.02507 -0.15038 0.15888 D30 -1.75849 -0.00024 -0.14030 -0.02895 -0.16910 -1.92759 D31 1.77121 -0.00020 0.05831 0.03631 0.09463 1.86584 D32 -2.45421 -0.00103 0.05629 0.04232 0.09901 -2.35521 D33 -0.35057 0.00005 0.06451 0.03633 0.10063 -0.24994 D34 -1.84117 0.00192 0.12170 0.08482 0.20611 -1.63506 D35 0.21660 0.00109 0.11968 0.09083 0.21048 0.42708 D36 2.32024 0.00217 0.12790 0.08484 0.21211 2.53235 D37 3.03999 0.00021 -0.03945 -0.01996 -0.05932 2.98066 D38 -1.17928 -0.00035 -0.04438 -0.02102 -0.06514 -1.24443 D39 0.92390 -0.00003 -0.04281 -0.01989 -0.06263 0.86127 D40 0.93161 0.00041 -0.02373 -0.01529 -0.03900 0.89261 D41 2.99552 -0.00015 -0.02866 -0.01635 -0.04482 2.95070 D42 -1.18447 0.00017 -0.02710 -0.01523 -0.04231 -1.22678 D43 -1.11977 0.00065 -0.03056 -0.01562 -0.04625 -1.16602 D44 0.94414 0.00008 -0.03550 -0.01668 -0.05207 0.89207 D45 3.04733 0.00041 -0.03393 -0.01555 -0.04956 2.99777 D46 -3.10442 -0.00072 0.06098 -0.01739 0.04398 -3.06044 D47 1.11652 -0.00071 0.06315 -0.01795 0.04546 1.16198 D48 -1.00028 -0.00059 0.05932 -0.01932 0.04053 -0.95975 D49 1.05807 -0.00028 0.05306 -0.01416 0.03913 1.09720 D50 -1.00416 -0.00027 0.05523 -0.01472 0.04060 -0.96356 D51 -3.12097 -0.00015 0.05140 -0.01609 0.03568 -3.08529 D52 -0.99961 -0.00037 0.06046 -0.01442 0.04606 -0.95355 D53 -3.06185 -0.00036 0.06264 -0.01499 0.04753 -3.01431 D54 1.10453 -0.00024 0.05881 -0.01636 0.04261 1.14714 D55 0.92996 -0.00001 -0.00029 -0.00417 -0.00426 0.92570 D56 3.06945 0.00014 0.00758 -0.00123 0.00636 3.07580 D57 -1.16986 0.00008 0.01745 0.00092 0.01837 -1.15149 D58 3.04418 0.00023 -0.00539 -0.00918 -0.01442 3.02976 D59 -1.09952 0.00038 0.00247 -0.00623 -0.00379 -1.10331 D60 0.94436 0.00032 0.01234 -0.00408 0.00822 0.95258 D61 -1.18751 0.00001 -0.00838 -0.00616 -0.01422 -1.20173 D62 0.95197 0.00015 -0.00051 -0.00322 -0.00360 0.94838 D63 2.99585 0.00010 0.00936 -0.00107 0.00841 3.00427 D64 -2.70974 -0.00017 0.01830 -0.03773 -0.01883 -2.72857 D65 1.51549 -0.00002 0.02183 -0.03749 -0.01531 1.50018 D66 -0.60184 0.00047 0.00332 -0.02993 -0.02593 -0.62777 D67 1.45256 -0.00053 0.02813 -0.04634 -0.01795 1.43461 D68 -0.60540 -0.00038 0.03166 -0.04611 -0.01442 -0.61983 D69 -2.72274 0.00012 0.01314 -0.03854 -0.02504 -2.74778 D70 -0.59144 -0.00027 0.02357 -0.04588 -0.02233 -0.61377 D71 -2.64940 -0.00012 0.02710 -0.04565 -0.01880 -2.66820 D72 1.51645 0.00037 0.00858 -0.03809 -0.02942 1.48703 D73 -0.94458 0.00003 -0.06705 0.02357 -0.04313 -0.98771 D74 -3.02475 0.00079 -0.06247 0.02563 -0.03673 -3.06149 D75 1.16328 0.00056 -0.05505 0.02242 -0.03230 1.13099 D76 1.14292 0.00067 -0.07862 0.03251 -0.04605 1.09687 D77 -0.93725 0.00142 -0.07405 0.03457 -0.03966 -0.97691 D78 -3.03240 0.00120 -0.06662 0.03136 -0.03522 -3.06763 D79 -3.07484 -0.00007 -0.08359 0.03065 -0.05262 -3.12746 D80 1.12818 0.00069 -0.07902 0.03271 -0.04623 1.08195 D81 -0.96697 0.00047 -0.07159 0.02951 -0.04179 -1.00876 D82 -0.71926 -0.00042 0.02544 -0.01596 0.01029 -0.70897 D83 1.38190 0.00022 0.03278 -0.03230 0.00063 1.38253 D84 -2.84601 -0.00035 0.03541 -0.03313 0.00270 -2.84331 D85 1.37908 -0.00019 0.03687 -0.01622 0.02108 1.40017 D86 -2.80294 0.00045 0.04421 -0.03256 0.01142 -2.79152 D87 -0.74767 -0.00012 0.04684 -0.03339 0.01349 -0.73418 D88 -2.83294 -0.00040 0.03443 -0.01542 0.01965 -2.81328 D89 -0.73177 0.00025 0.04177 -0.03176 0.00999 -0.72178 D90 1.32350 -0.00033 0.04440 -0.03259 0.01205 1.33556 Item Value Threshold Converged? Maximum Force 0.011706 0.000450 NO RMS Force 0.001626 0.000300 NO Maximum Displacement 0.756436 0.001800 NO RMS Displacement 0.184481 0.001200 NO Predicted change in Energy=-2.989786D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Mar 23 10:22:10 2018, MaxMem= 31457280000 cpu: 1.1 elap: 0.1 (Enter /apps/gaussian/g16-a03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.369077 1.223587 -0.507335 2 6 0 1.450863 1.020120 0.525079 3 6 0 0.659949 -0.157435 0.138797 4 6 0 -0.726776 -0.073961 -0.291596 5 1 0 -1.247669 1.750628 -1.438751 6 1 0 0.946373 1.974784 0.600687 7 6 0 2.868555 1.127252 -0.037572 8 1 0 2.796210 1.425702 -1.083063 9 1 0 3.415843 1.901023 0.490125 10 6 0 3.626850 -0.206003 0.052184 11 1 0 4.559661 -0.137360 -0.498161 12 1 0 3.869692 -0.408091 1.091016 13 6 0 2.793849 -1.374674 -0.504731 14 1 0 3.333847 -2.302948 -0.345631 15 1 0 2.652429 -1.250170 -1.573594 16 6 0 1.410196 -1.478371 0.186231 17 1 0 0.837554 -2.266346 -0.280022 18 1 0 1.584941 -1.742323 1.227836 19 6 0 -1.653478 -1.274188 -0.048523 20 1 0 -1.658933 -1.905192 -0.931029 21 1 0 -1.273212 -1.855975 0.780506 22 6 0 -3.111480 -0.859151 0.277041 23 1 0 -3.573050 -1.668341 0.827506 24 1 0 -3.678998 -0.712464 -0.637635 25 6 0 -3.159781 0.428916 1.119488 26 1 0 -2.580176 0.287696 2.028237 27 1 0 -4.180085 0.649580 1.398861 28 6 0 -2.599624 1.620018 0.304759 29 1 0 -3.374589 1.961988 -0.378810 30 1 0 -2.353633 2.437910 0.970346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.009874 0.000000 3 C 2.538041 1.470169 0.000000 4 C 1.463805 2.570230 1.454376 0.000000 5 H 1.077055 3.416481 3.125439 2.217300 0.000000 6 H 2.674570 1.082409 2.200395 2.791586 3.003894 7 C 4.264679 1.529021 2.561147 3.799190 4.392631 8 H 4.209743 2.135551 2.926240 3.909839 4.072475 9 H 4.934502 2.153685 3.457692 4.655420 5.048913 10 C 5.226479 2.542032 2.968563 4.369174 5.460058 11 H 6.082943 3.471513 3.951439 5.290851 6.178535 12 H 5.715051 2.865451 3.357381 4.811525 6.103047 13 C 4.907231 2.932432 2.539553 3.759266 5.193628 14 H 5.880483 3.917466 3.462315 4.632489 6.214232 15 H 4.840340 3.316987 2.845405 3.800791 4.922777 16 C 3.937761 2.521691 1.519866 2.601410 4.486785 17 H 4.135278 3.438778 2.157419 2.693291 4.671926 18 H 4.531409 2.853584 2.133891 3.230502 5.228296 19 C 2.555440 3.902538 2.575688 1.535711 3.353644 20 H 3.170613 4.510935 3.094575 2.152022 3.713750 21 H 3.339375 3.969603 2.652157 2.150249 4.234777 22 C 2.826484 4.940461 3.838644 2.574235 3.637125 23 H 3.873312 5.706049 4.547025 3.449017 4.715153 24 H 3.016787 5.537981 4.442675 3.040238 3.552460 25 C 2.546503 4.686245 3.986966 2.857194 3.456542 26 H 2.961719 4.364081 3.777106 2.991239 3.991960 27 H 3.444537 5.710374 5.066059 3.912352 4.226513 28 C 1.526728 4.100593 3.716409 2.594756 2.210128 29 H 2.140989 4.998912 4.586651 3.341199 2.385778 30 H 2.151156 4.084432 4.063123 3.247870 2.738478 6 7 8 9 10 6 H 0.000000 7 C 2.195557 0.000000 8 H 2.560938 1.089660 0.000000 9 H 2.473043 1.084762 1.756359 0.000000 10 C 3.498806 1.536437 2.154347 2.162378 0.000000 11 H 4.327177 2.161301 2.427969 2.537722 1.085231 12 H 3.803197 2.152502 3.040030 2.428798 1.085811 13 C 3.981706 2.546263 2.859472 3.479484 1.539428 14 H 4.989442 3.475294 3.838710 4.287025 2.154364 15 H 4.247170 2.838699 2.724259 3.843405 2.164009 16 C 3.508729 2.994356 3.459159 3.941481 2.559384 17 H 4.332975 3.962355 4.255870 4.960612 3.483611 18 H 3.823346 3.388715 4.104122 4.143717 2.812798 19 C 4.211475 5.120139 5.306544 6.005841 5.388231 20 H 4.918129 5.521969 5.564735 6.500793 5.638569 21 H 4.430983 5.169442 5.549999 6.015529 5.221443 22 C 4.960052 6.309168 6.478522 7.090128 6.773645 23 H 5.809389 7.075167 7.334225 7.854859 7.387701 24 H 5.490793 6.827525 6.833629 7.644536 7.355799 25 C 4.418073 6.177970 6.427959 6.767720 6.899321 26 H 4.161816 5.887367 6.315123 6.396941 6.532664 27 H 5.354794 7.209358 7.445200 7.751776 7.968300 28 C 3.575966 5.500999 5.574839 6.024879 6.493622 29 H 4.430609 6.307938 6.233966 6.846074 7.342077 30 H 3.352786 5.477680 5.635773 5.814268 6.602991 11 12 13 14 15 11 H 0.000000 12 H 1.753521 0.000000 13 C 2.156173 2.153633 0.000000 14 H 2.493122 2.437534 1.085635 0.000000 15 H 2.456102 3.048110 1.085342 1.755153 0.000000 16 C 3.490821 2.830770 1.550057 2.159453 2.166148 17 H 4.293512 3.811394 2.161634 2.497423 2.449431 18 H 3.795251 2.649337 2.144392 2.418423 3.038051 19 C 6.332271 5.705619 4.471794 5.100983 4.568069 20 H 6.479469 6.074182 4.504492 5.042693 4.407923 21 H 6.213777 5.351845 4.292373 4.763712 4.617298 22 C 7.743922 7.042924 5.979117 6.634343 6.066333 23 H 8.381067 7.553283 6.511413 7.034501 6.685562 24 H 8.259885 7.750072 6.507990 7.196867 6.422781 25 C 7.907417 7.079187 6.429365 7.195614 6.622221 26 H 7.585554 6.554640 6.169242 6.879124 6.535929 27 H 8.977813 8.124798 7.507131 8.259530 7.689459 28 C 7.415417 6.825209 6.221977 7.142740 6.272977 29 H 8.208156 7.762556 7.014186 7.949458 6.933283 30 H 7.522112 6.844272 6.573296 7.520303 6.718201 16 17 18 19 20 16 C 0.000000 17 H 1.079915 0.000000 18 H 1.088646 1.762619 0.000000 19 C 3.079432 2.691321 3.512208 0.000000 20 H 3.293934 2.605128 3.899994 1.084901 0.000000 21 H 2.774243 2.397594 2.895179 1.081835 1.755151 22 C 4.564782 4.229112 4.872410 1.550489 2.159520 23 H 5.027929 4.586683 5.174033 2.146518 2.610055 24 H 5.212031 4.789748 5.678878 2.182961 2.364179 25 C 5.039187 5.020135 5.219043 2.556123 3.450394 26 H 4.736565 4.850987 4.702108 2.758838 3.796670 27 H 6.103268 6.041355 6.243875 3.489921 4.279188 28 C 5.068798 5.221110 5.446834 3.065359 3.852164 29 H 5.920262 5.969147 6.395325 3.680238 4.266556 30 H 5.488033 5.820406 5.749176 3.912542 4.791698 21 22 23 24 25 21 H 0.000000 22 C 2.150898 0.000000 23 H 2.307959 1.082057 0.000000 24 H 3.017706 1.086382 1.752587 0.000000 25 C 2.982412 1.539859 2.157436 2.158660 0.000000 26 H 2.803625 2.159683 2.500727 3.051984 1.087065 27 H 3.887169 2.162561 2.463270 2.500714 1.080630 28 C 3.750764 2.531609 3.469024 2.737449 1.547993 29 H 4.509617 2.908298 3.830649 2.704136 2.154379 30 H 4.431794 3.453349 4.285870 3.777175 2.169834 26 27 28 29 30 26 H 0.000000 27 H 1.756924 0.000000 28 C 2.178494 2.153292 0.000000 29 H 3.037799 2.351883 1.088477 0.000000 30 H 2.407047 2.591848 1.082805 1.757576 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 RotChk: IX=2 Diff= 2.45D-02 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 -1.433911 1.082479 -0.780112 2 6 0 1.304875 1.186396 0.463911 3 6 0 0.651365 -0.075524 0.087244 4 6 0 -0.699981 -0.139342 -0.446611 5 1 0 -1.287155 1.572224 -1.728089 6 1 0 0.715091 2.093898 0.449581 7 6 0 2.747113 1.394100 0.000540 8 1 0 2.730080 1.633317 -1.062401 9 1 0 3.182778 2.239190 0.522774 10 6 0 3.609079 0.141129 0.218984 11 1 0 4.572110 0.267156 -0.265180 12 1 0 3.787603 0.012906 1.282315 13 6 0 2.926172 -1.124109 -0.331149 14 1 0 3.530808 -1.990672 -0.081980 15 1 0 2.857436 -1.065321 -1.412716 16 6 0 1.507536 -1.319038 0.262276 17 1 0 1.043177 -2.177555 -0.199822 18 1 0 1.623581 -1.514841 1.326862 19 6 0 -1.534989 -1.405387 -0.205150 20 1 0 -1.417486 -2.076642 -1.049319 21 1 0 -1.170809 -1.909070 0.680312 22 6 0 -3.044284 -1.108941 -0.009796 23 1 0 -3.474991 -1.928809 0.549808 24 1 0 -3.550064 -1.059216 -0.969973 25 6 0 -3.269124 0.209045 0.754092 26 1 0 -2.751356 0.165565 1.708941 27 1 0 -4.323246 0.349609 0.946005 28 6 0 -2.753246 1.404825 -0.082725 29 1 0 -3.499865 1.641263 -0.838660 30 1 0 -2.631315 2.273201 0.552509 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0900465 0.5125151 0.4405512 Leave Link 202 at Fri Mar 23 10:22:10 2018, MaxMem= 31457280000 cpu: 0.2 elap: 0.0 (Enter /apps/gaussian/g16-a03/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 144 symmetry adapted cartesian basis functions of A symmetry. There are 144 symmetry adapted basis functions of A symmetry. 144 basis functions, 234 primitive gaussians, 144 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 694.7904819421 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Fri Mar 23 10:22:10 2018, MaxMem= 31457280000 cpu: 1.1 elap: 0.1 (Enter /apps/gaussian/g16-a03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 6.56D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Leave Link 302 at Fri Mar 23 10:22:10 2018, MaxMem= 31457280000 cpu: 3.0 elap: 0.1 (Enter /apps/gaussian/g16-a03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 23 10:22:10 2018, MaxMem= 31457280000 cpu: 0.7 elap: 0.1 (Enter /apps/gaussian/g16-a03/l401.exe) Initial guess from the checkpoint file: "CAS_S1_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 -0.007123 0.004567 -0.000976 Ang= -0.98 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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. Harris En= -463.160995430450 Leave Link 401 at Fri Mar 23 10:22:11 2018, MaxMem= 31457280000 cpu: 8.4 elap: 0.4 (Enter /apps/gaussian/g16-a03/l405.exe) Truncation Level= 99999 a= 2 b= 0 c= 2 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 4 no. active ELECTRONS (N)= 4 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 BOTTOM WEIGHT= 6 TOP WEIGHT= 14 Configuration 1 Symmetry 1 1100 Configuration 2 Symmetry 1 1ab0 Configuration 3 Symmetry 1 1010 Configuration 4 Symmetry 1 a1b0 Configuration 5 Symmetry 1 1a0b Configuration 6 Symmetry 1 ab10 Configuration 7 Symmetry 1 10ab Configuration 8 Symmetry 1 a10b Configuration 9 Symmetry 1 0110 Configuration 10 Symmetry 1 abab Configuration 11 Symmetry 1 1001 Configuration 12 Symmetry 1 aabb Configuration 13 Symmetry 1 01ab Configuration 14 Symmetry 1 ab01 Configuration 15 Symmetry 1 a01b Configuration 16 Symmetry 1 0101 Configuration 17 Symmetry 1 0a1b Configuration 18 Symmetry 1 a0b1 Configuration 19 Symmetry 1 0ab1 Configuration 20 Symmetry 1 0011 NO OF BASIS FUNCTIONS = 20 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 20 TERTIARY SPACE = 20 NO. OF ORBITALS = 4 NO. OF ELECTRONS = 4 NO. OF WEIGHTS = 9 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 3693 LenMCI= 1527. Leave Link 405 at Fri Mar 23 10:22:31 2018, MaxMem= 31457280000 cpu: 489.3 elap: 20.4 (Enter /apps/gaussian/g16-a03/l510.exe) Enter MCSCF program. NBasis= 144 NCore= 43 NVal= 4 NVirt= 97 IFrame=0 Acc= 1.00D-08. Memory needed for Incore Integrals: 60912900 Integrals KEPT IN MEMORY IBUJAK length= 229680 Integral file not found: evaluate integrals FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 2ND ORD PT ENERGY CV -0.003013 CU -0.043182 UV -0.004197 TOTAL -462.139573 ITN= 1 MaxIt= 64 E= -462.0891803168 DE=-4.62D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -462.1470270306 DE=-5.78D-02 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -462.1569014584 DE=-9.87D-03 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -462.1594724113 DE=-2.57D-03 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -462.1608893797 DE=-1.42D-03 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -462.1611019951 DE=-2.13D-04 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -462.1611513734 DE=-4.94D-05 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -462.1611690447 DE=-1.77D-05 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -462.1611760189 DE=-6.97D-06 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -462.1611788454 DE=-2.83D-06 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -462.1611800130 DE=-1.17D-06 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -462.1611805025 DE=-4.89D-07 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -462.1611807102 DE=-2.08D-07 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -462.1611807993 DE=-8.91D-08 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -462.1611808379 DE=-3.87D-08 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -462.1611808549 DE=-1.70D-08 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -462.1611808625 DE=-7.55D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -462.2612982 ( 2) 0.6802215 ( 1)-0.5399300 ( 4) 0.3304796 ( 10) 0.1955377 ( 3) 0.1403313 ( 7)-0.1317824 ( 13) 0.1316461 ( 19)-0.1232190 ( 16) 0.0875774 ( 12)-0.0867570 ( 18) 0.0648989 ( 5) 0.0647230 ( 20)-0.0366981 ( 9) 0.0354929 ( 6) 0.0332626 ( 11) 0.0260483 ( 17) 0.0199212 ( 14)-0.0176727 ( 8)-0.0069586 ( 15)-0.0017024 ( ( 2) EIGENVALUE -462.1611809 2.7243 eV ( 4) 0.4950035 ( 2)-0.3830061 ( 6)-0.3499158 ( 10) 0.3339404 ( 5)-0.3188849 ( 3)-0.2291949 ( 1)-0.2211353 ( 11) 0.1934544 ( 7) 0.1668487 ( 18) 0.1489082 ( 9) 0.1365178 ( 14) 0.1334663 ( 19) 0.1270335 ( 17)-0.1158905 ( 15)-0.1126120 ( 16)-0.0431158 ( 8) 0.0320321 ( 13) 0.0313673 ( 20)-0.0270573 ( 12) 0.0215452 ( Final one electron symbolic density matrix: 1 2 3 4 1 0.136330D+01 2 0.228059D-04 0.116305D+01 3 -0.106969D-04 -0.281892D-04 0.101174D+01 4 -0.107790D-04 -0.731538D-05 -0.220977D-04 0.461909D+00 MCSCF converged. Leave Link 510 at Fri Mar 23 10:23:44 2018, MaxMem= 31457280000 cpu: 1665.7 elap: 69.4 (Enter /apps/gaussian/g16-a03/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. Leave Link 701 at Fri Mar 23 10:23:49 2018, MaxMem= 31457280000 cpu: 2.5 elap: 0.1 (Enter /apps/gaussian/g16-a03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 23 10:23:49 2018, MaxMem= 31457280000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-a03/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 300000000 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 300000000 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Mar 23 10:23:49 2018, MaxMem= 31457280000 cpu: 13.7 elap: 0.6 (Enter /apps/gaussian/g16-a03/l716.exe) Dipole =-1.00710005D-01-1.19972240D-01-9.19782574D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013527409 0.008947109 -0.003582036 2 6 0.011700578 0.016832612 -0.003591294 3 6 0.005080767 -0.009555640 -0.004547579 4 6 -0.005787466 -0.007430736 0.006935685 5 1 0.006616182 -0.000801733 0.000546714 6 1 -0.001397420 -0.006764340 0.004292480 7 6 -0.006462175 -0.001543198 0.000287957 8 1 0.001343874 0.000511039 -0.000509493 9 1 -0.000447945 0.000505585 -0.000791984 10 6 0.000693101 -0.002688647 0.001902036 11 1 0.000490031 0.000454086 0.001036742 12 1 -0.000304834 -0.000107890 0.000067019 13 6 -0.000694127 0.000135189 -0.000991971 14 1 -0.000463049 -0.000286270 -0.001600792 15 1 -0.000156766 0.000831324 0.000011843 16 6 0.000681892 0.005073808 0.001836942 17 1 -0.001081597 -0.001499538 0.000787372 18 1 -0.001498135 -0.001548433 0.000318274 19 6 0.001185108 0.006108121 -0.001172933 20 1 0.000810065 -0.003140223 0.000159282 21 1 0.001269249 -0.001461554 0.000452010 22 6 -0.000075461 0.001495886 -0.000095259 23 1 -0.002862241 -0.001458009 -0.000889396 24 1 0.001091403 0.000699071 0.000620903 25 6 0.004939166 0.000310659 -0.001406674 26 1 -0.000470285 0.000166337 -0.001381174 27 1 -0.001997680 -0.000394542 0.002910118 28 6 0.000595364 -0.008066948 -0.004276861 29 1 0.001300538 0.001429331 0.001789357 30 1 -0.000570729 0.003247547 0.000882713 ------------------------------------------------------------------- Cartesian Forces: Max 0.016832612 RMS 0.003960999 Leave Link 716 at Fri Mar 23 10:23:49 2018, MaxMem= 31457280000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-a03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008672141 RMS 0.001679102 Search for a local minimum. Step number 11 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .16791D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -3.41D-03 DEPred=-2.99D-03 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 8.18D-01 DXNew= 5.0454D+00 2.4535D+00 Trust test= 1.14D+00 RLast= 8.18D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00083 0.00354 0.00430 0.00537 0.00615 Eigenvalues --- 0.00846 0.01285 0.01321 0.01416 0.01929 Eigenvalues --- 0.02586 0.02860 0.03005 0.03218 0.03487 Eigenvalues --- 0.04171 0.04251 0.04309 0.04832 0.04840 Eigenvalues --- 0.04952 0.05212 0.05244 0.05731 0.05879 Eigenvalues --- 0.06046 0.06619 0.07262 0.07470 0.07877 Eigenvalues --- 0.08105 0.08132 0.08380 0.08895 0.09120 Eigenvalues --- 0.09213 0.09299 0.09344 0.09590 0.10939 Eigenvalues --- 0.11678 0.12129 0.12220 0.13888 0.16488 Eigenvalues --- 0.17401 0.17674 0.18594 0.19035 0.22130 Eigenvalues --- 0.22753 0.22895 0.23257 0.23391 0.25079 Eigenvalues --- 0.27280 0.27768 0.28069 0.28557 0.29541 Eigenvalues --- 0.30241 0.31159 0.31900 0.35025 0.35214 Eigenvalues --- 0.35229 0.35338 0.35345 0.35450 0.35460 Eigenvalues --- 0.35487 0.35497 0.35555 0.35610 0.35708 Eigenvalues --- 0.35770 0.35827 0.35976 0.36218 0.36759 Eigenvalues --- 0.37072 0.49070 0.54900 0.66625 RFO step: Lambda=-2.46919584D-03 EMin= 8.26192855D-04 Quartic linear search produced a step of 0.40471. Iteration 1 RMS(Cart)= 0.15116161 RMS(Int)= 0.00818720 Iteration 2 RMS(Cart)= 0.01583844 RMS(Int)= 0.00058599 Iteration 3 RMS(Cart)= 0.00011916 RMS(Int)= 0.00058280 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00058280 ITry= 1 IFail=0 DXMaxC= 5.50D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76619 0.00672 -0.01313 0.00328 -0.01004 2.75615 R2 2.03534 -0.00012 0.00066 0.00052 0.00118 2.03652 R3 2.88510 -0.00362 -0.00273 -0.00259 -0.00550 2.87959 R4 2.77822 0.00867 -0.00097 0.00697 0.00623 2.78445 R5 2.04546 -0.00501 0.00044 -0.00401 -0.00357 2.04188 R6 2.88943 -0.00498 0.00522 -0.00699 -0.00163 2.88781 R7 2.74837 0.00667 -0.01818 0.00096 -0.01722 2.73116 R8 2.87213 -0.00392 0.00441 -0.00541 -0.00080 2.87133 R9 2.90207 -0.00320 -0.00205 -0.00243 -0.00454 2.89753 R10 2.05916 0.00054 -0.00012 0.00118 0.00106 2.06022 R11 2.04990 -0.00025 -0.00022 -0.00110 -0.00132 2.04858 R12 2.90344 0.00259 -0.00200 0.00561 0.00341 2.90686 R13 2.05079 -0.00008 -0.00008 0.00018 0.00009 2.05088 R14 2.05188 0.00002 0.00009 0.00014 0.00024 2.05212 R15 2.90910 0.00098 0.00218 -0.00135 0.00062 2.90972 R16 2.05155 -0.00022 -0.00004 -0.00010 -0.00014 2.05141 R17 2.05100 0.00010 0.00001 0.00007 0.00008 2.05108 R18 2.92918 -0.00042 0.00181 0.00117 0.00283 2.93201 R19 2.04074 0.00133 -0.00033 -0.00119 -0.00152 2.03923 R20 2.05724 0.00044 -0.00129 0.00049 -0.00080 2.05645 R21 2.05017 0.00169 0.00018 0.00034 0.00052 2.05069 R22 2.04437 0.00158 0.00018 0.00231 0.00250 2.04687 R23 2.93000 0.00091 0.00197 -0.00871 -0.00658 2.92342 R24 2.04479 0.00186 0.00020 0.00056 0.00075 2.04554 R25 2.05296 -0.00100 -0.00014 -0.00012 -0.00027 2.05270 R26 2.90991 -0.00060 0.00100 -0.00110 0.00013 2.91004 R27 2.05426 -0.00143 -0.00039 -0.00032 -0.00070 2.05355 R28 2.04209 0.00256 0.00011 0.00089 0.00100 2.04310 R29 2.92528 -0.00036 0.00030 -0.00090 -0.00056 2.92472 R30 2.05692 -0.00160 0.00013 0.00031 0.00043 2.05736 R31 2.04620 0.00287 0.00025 0.00050 0.00075 2.04695 A1 2.10802 -0.00384 -0.00570 -0.00226 -0.00742 2.10060 A2 2.10069 -0.00138 0.01701 -0.00340 0.01235 2.11304 A3 2.00842 0.00577 -0.00783 0.00985 0.00225 2.01067 A4 2.06468 -0.00254 0.02094 -0.01535 0.00438 2.06906 A5 2.04681 -0.00136 0.00713 -0.01450 -0.00808 2.03873 A6 1.97801 0.00504 0.00622 0.00988 0.01463 1.99264 A7 2.14687 0.00217 0.00023 0.00692 0.00504 2.15191 A8 2.00686 0.00118 -0.00442 -0.01264 -0.01821 1.98865 A9 2.12914 -0.00334 0.00594 0.00522 0.00902 2.13816 A10 2.10932 0.00083 0.00820 0.00939 0.01495 2.12427 A11 2.03905 0.00018 0.01145 0.01195 0.01957 2.05862 A12 2.07564 -0.00034 -0.00232 0.00419 -0.00123 2.07441 A13 1.88672 0.00156 -0.00652 0.01090 0.00450 1.89122 A14 1.91639 -0.00099 0.00318 -0.00492 -0.00169 1.91470 A15 1.95553 -0.00009 0.00195 -0.00610 -0.00447 1.95106 A16 1.88060 -0.00057 0.00343 -0.00387 -0.00046 1.88014 A17 1.90338 -0.00078 -0.00196 0.00605 0.00422 1.90761 A18 1.91937 0.00085 -0.00012 -0.00169 -0.00182 1.91755 A19 1.91741 -0.00075 -0.00167 0.00208 0.00065 1.91806 A20 1.90474 0.00054 -0.00270 0.00416 0.00138 1.90613 A21 1.95042 -0.00001 0.00914 -0.00573 0.00315 1.95357 A22 1.88044 -0.00020 0.00020 -0.00161 -0.00147 1.87896 A23 1.90675 0.00028 -0.00284 0.00067 -0.00213 1.90462 A24 1.90270 0.00015 -0.00243 0.00055 -0.00177 1.90093 A25 1.90387 0.00041 -0.00484 0.00242 -0.00241 1.90146 A26 1.91739 -0.00014 0.00221 -0.00041 0.00205 1.91944 A27 1.95255 -0.00010 0.00329 -0.00557 -0.00273 1.94982 A28 1.88307 -0.00024 0.00080 -0.00085 -0.00011 1.88296 A29 1.89808 -0.00038 -0.00022 0.00089 0.00096 1.89904 A30 1.90748 0.00044 -0.00134 0.00368 0.00229 1.90977 A31 1.94828 -0.00070 0.00008 -0.00982 -0.00997 1.93831 A32 1.93792 -0.00059 0.00319 -0.00020 0.00292 1.94084 A33 1.89634 0.00077 -0.00434 0.00604 0.00186 1.89819 A34 1.90678 0.00089 0.00028 -0.00097 -0.00060 1.90617 A35 1.87490 0.00086 -0.00606 0.01200 0.00593 1.88083 A36 1.89789 -0.00121 0.00681 -0.00660 0.00019 1.89808 A37 1.90588 0.00059 0.00125 0.00413 0.00575 1.91163 A38 1.90655 -0.00035 -0.00191 -0.00397 -0.00585 1.90070 A39 1.97303 -0.00018 -0.00036 0.00333 0.00230 1.97532 A40 1.88845 -0.00120 0.00178 -0.00333 -0.00163 1.88682 A41 1.89839 0.00024 -0.00241 0.00004 -0.00211 1.89628 A42 1.88976 0.00084 0.00176 -0.00053 0.00133 1.89109 A43 1.88364 0.00017 -0.00217 0.00194 -0.00013 1.88350 A44 1.92899 0.00067 -0.00070 -0.00285 -0.00331 1.92569 A45 1.94796 -0.00062 0.00731 -0.00507 0.00164 1.94959 A46 1.88226 -0.00056 0.00022 -0.00051 -0.00039 1.88187 A47 1.91118 0.00065 -0.00480 0.00665 0.00220 1.91338 A48 1.90847 -0.00031 -0.00014 0.00012 -0.00003 1.90844 A49 1.90918 -0.00018 0.00092 -0.00086 0.00023 1.90940 A50 1.91970 -0.00020 -0.00445 0.00228 -0.00178 1.91792 A51 1.92233 0.00039 0.00399 -0.00148 0.00150 1.92383 A52 1.89002 -0.00047 -0.00037 -0.00154 -0.00207 1.88794 A53 1.92517 0.00046 0.00105 -0.00238 -0.00095 1.92422 A54 1.89716 -0.00001 -0.00123 0.00403 0.00301 1.90017 A55 1.95177 0.00039 0.00009 0.00677 0.00584 1.95761 A56 1.89799 0.00032 -0.00259 -0.00072 -0.00311 1.89488 A57 1.91770 -0.00028 0.00220 -0.00310 -0.00051 1.91719 A58 1.89087 0.00065 -0.00115 -0.00118 -0.00226 1.88860 A59 1.91760 0.00006 0.00031 0.00184 0.00263 1.92022 A60 1.88648 -0.00117 0.00111 -0.00398 -0.00300 1.88348 D1 1.45401 -0.00393 -0.10189 -0.13854 -0.24146 1.21255 D2 -2.05425 -0.00202 -0.05885 -0.06170 -0.12016 -2.17441 D3 -2.08881 -0.00101 -0.09385 -0.12417 -0.21943 -2.30824 D4 0.68612 0.00090 -0.05081 -0.04733 -0.09814 0.58798 D5 -0.17492 0.00009 0.02745 0.03456 0.06169 -0.11323 D6 -2.26224 -0.00116 0.03054 0.03231 0.06293 -2.19930 D7 1.95936 0.00024 0.02945 0.03934 0.06868 2.02804 D8 2.58719 0.00085 0.03514 0.04570 0.08035 2.66754 D9 0.49987 -0.00040 0.03822 0.04344 0.08160 0.58148 D10 -1.56171 0.00099 0.03713 0.05047 0.08735 -1.47436 D11 0.12555 0.00343 0.10166 0.05226 0.15388 0.27943 D12 -3.04273 0.00363 0.04929 0.03125 0.08131 -2.96141 D13 -2.34574 -0.00018 0.05375 0.07877 0.13170 -2.21404 D14 0.76917 0.00002 0.00139 0.05776 0.05914 0.82831 D15 1.31861 0.00068 0.00929 -0.03041 -0.02121 1.29740 D16 -2.91737 0.00035 0.01146 -0.03152 -0.02011 -2.93749 D17 -0.77918 0.00068 0.01484 -0.04135 -0.02666 -0.80584 D18 -1.18485 -0.00008 -0.04276 0.00368 -0.03908 -1.22393 D19 0.86235 -0.00041 -0.04058 0.00257 -0.03798 0.82437 D20 3.00055 -0.00008 -0.03720 -0.00726 -0.04453 2.95602 D21 0.12175 0.00170 -0.01277 0.01950 0.00568 0.12744 D22 -2.64566 -0.00036 -0.06048 -0.06053 -0.12098 -2.76664 D23 -2.99132 0.00141 0.04257 0.04222 0.08476 -2.90656 D24 0.52445 -0.00065 -0.00513 -0.03781 -0.04190 0.48254 D25 -0.82403 -0.00012 -0.00677 -0.04750 -0.05436 -0.87838 D26 -2.95633 -0.00034 -0.00944 -0.03920 -0.04866 -3.00498 D27 1.24038 0.00101 -0.01702 -0.03478 -0.05185 1.18853 D28 2.29118 0.00018 -0.05819 -0.06825 -0.12634 2.16484 D29 0.15888 -0.00005 -0.06086 -0.05994 -0.12064 0.03824 D30 -1.92759 0.00130 -0.06844 -0.05553 -0.12383 -2.05142 D31 1.86584 -0.00007 0.03830 0.04061 0.07905 1.94489 D32 -2.35521 -0.00137 0.04007 0.03668 0.07701 -2.27820 D33 -0.24994 -0.00067 0.04073 0.03542 0.07610 -0.17383 D34 -1.63506 0.00206 0.08342 0.11700 0.20017 -1.43489 D35 0.42708 0.00075 0.08519 0.11307 0.19813 0.62521 D36 2.53235 0.00145 0.08584 0.11181 0.19723 2.72958 D37 2.98066 0.00123 -0.02401 0.01631 -0.00763 2.97304 D38 -1.24443 0.00087 -0.02636 0.01804 -0.00821 -1.25264 D39 0.86127 0.00140 -0.02535 0.01785 -0.00748 0.85379 D40 0.89261 -0.00015 -0.01578 0.00253 -0.01323 0.87938 D41 2.95070 -0.00051 -0.01814 0.00426 -0.01381 2.93689 D42 -1.22678 0.00003 -0.01712 0.00407 -0.01308 -1.23986 D43 -1.16602 0.00051 -0.01872 0.00462 -0.01411 -1.18014 D44 0.89207 0.00015 -0.02107 0.00635 -0.01470 0.87737 D45 2.99777 0.00069 -0.02006 0.00616 -0.01396 2.98380 D46 -3.06044 -0.00097 0.01780 -0.00727 0.01076 -3.04968 D47 1.16198 -0.00085 0.01840 -0.00744 0.01113 1.17311 D48 -0.95975 -0.00124 0.01640 -0.00809 0.00863 -0.95112 D49 1.09720 -0.00020 0.01584 -0.00659 0.00933 1.10653 D50 -0.96356 -0.00008 0.01643 -0.00676 0.00970 -0.95386 D51 -3.08529 -0.00047 0.01444 -0.00740 0.00720 -3.07809 D52 -0.95355 -0.00021 0.01864 -0.00535 0.01332 -0.94023 D53 -3.01431 -0.00008 0.01924 -0.00552 0.01369 -3.00063 D54 1.14714 -0.00047 0.01725 -0.00617 0.01119 1.15833 D55 0.92570 0.00100 -0.00173 0.02428 0.02276 0.94845 D56 3.07580 0.00040 0.00257 0.01670 0.01934 3.09515 D57 -1.15149 -0.00008 0.00743 0.01506 0.02258 -1.12892 D58 3.02976 0.00119 -0.00583 0.02438 0.01867 3.04843 D59 -1.10331 0.00059 -0.00153 0.01680 0.01526 -1.08806 D60 0.95258 0.00012 0.00333 0.01515 0.01849 0.97107 D61 -1.20173 0.00094 -0.00576 0.02595 0.02039 -1.18134 D62 0.94838 0.00034 -0.00146 0.01836 0.01697 0.96535 D63 3.00427 -0.00014 0.00341 0.01672 0.02021 3.02447 D64 -2.72857 -0.00024 -0.00762 -0.02555 -0.03286 -2.76143 D65 1.50018 -0.00004 -0.00620 -0.02449 -0.03046 1.46972 D66 -0.62777 0.00031 -0.01049 -0.01916 -0.02923 -0.65700 D67 1.43461 -0.00104 -0.00726 -0.03303 -0.04020 1.39441 D68 -0.61983 -0.00084 -0.00584 -0.03196 -0.03780 -0.65762 D69 -2.74778 -0.00049 -0.01014 -0.02663 -0.03656 -2.78434 D70 -0.61377 -0.00021 -0.00904 -0.02879 -0.03784 -0.65161 D71 -2.66820 -0.00002 -0.00761 -0.02773 -0.03544 -2.70364 D72 1.48703 0.00033 -0.01191 -0.02240 -0.03421 1.45282 D73 -0.98771 0.00043 -0.01745 0.01050 -0.00681 -0.99452 D74 -3.06149 0.00124 -0.01487 0.01154 -0.00335 -3.06484 D75 1.13099 0.00113 -0.01307 0.00605 -0.00689 1.12410 D76 1.09687 0.00068 -0.01864 0.01407 -0.00449 1.09238 D77 -0.97691 0.00149 -0.01605 0.01511 -0.00103 -0.97794 D78 -3.06763 0.00138 -0.01426 0.00963 -0.00457 -3.07220 D79 -3.12746 0.00021 -0.02130 0.01743 -0.00369 -3.13115 D80 1.08195 0.00101 -0.01871 0.01847 -0.00023 1.08172 D81 -1.00876 0.00091 -0.01691 0.01298 -0.00377 -1.01253 D82 -0.70897 -0.00073 0.00417 -0.01404 -0.00956 -0.71853 D83 1.38253 0.00032 0.00025 -0.01155 -0.01133 1.37120 D84 -2.84331 -0.00068 0.00109 -0.01599 -0.01478 -2.85809 D85 1.40017 -0.00040 0.00853 -0.01761 -0.00893 1.39124 D86 -2.79152 0.00065 0.00462 -0.01513 -0.01069 -2.80221 D87 -0.73418 -0.00035 0.00546 -0.01957 -0.01414 -0.74832 D88 -2.81328 -0.00071 0.00795 -0.01845 -0.01019 -2.82347 D89 -0.72178 0.00034 0.00404 -0.01596 -0.01195 -0.73373 D90 1.33556 -0.00066 0.00488 -0.02040 -0.01540 1.32015 Item Value Threshold Converged? Maximum Force 0.008672 0.000450 NO RMS Force 0.001679 0.000300 NO Maximum Displacement 0.550238 0.001800 NO RMS Displacement 0.157228 0.001200 NO Predicted change in Energy=-1.906775D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Mar 23 10:23:50 2018, MaxMem= 31457280000 cpu: 1.1 elap: 0.1 (Enter /apps/gaussian/g16-a03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.301935 1.261450 -0.326040 2 6 0 1.548199 1.004433 0.654095 3 6 0 0.700261 -0.153930 0.321982 4 6 0 -0.684472 -0.035762 -0.074683 5 1 0 -1.015082 1.843611 -1.186388 6 1 0 1.071051 1.952505 0.856606 7 6 0 2.879155 1.119661 -0.087898 8 1 0 2.675985 1.441165 -1.109630 9 1 0 3.494414 1.879183 0.380900 10 6 0 3.634335 -0.220128 -0.117219 11 1 0 4.483620 -0.150770 -0.789334 12 1 0 4.016949 -0.436490 0.875782 13 6 0 2.728485 -1.381148 -0.567019 14 1 0 3.280028 -2.312200 -0.481068 15 1 0 2.451070 -1.252968 -1.608494 16 6 0 1.445723 -1.477758 0.300452 17 1 0 0.820287 -2.271735 -0.077588 18 1 0 1.749389 -1.724932 1.315796 19 6 0 -1.605263 -1.251829 0.081389 20 1 0 -1.475150 -1.916538 -0.766456 21 1 0 -1.325322 -1.791153 0.978045 22 6 0 -3.101386 -0.873020 0.187958 23 1 0 -3.619131 -1.693159 0.668604 24 1 0 -3.529543 -0.744063 -0.801977 25 6 0 -3.305511 0.416846 1.004015 26 1 0 -2.868118 0.292579 1.991004 27 1 0 -4.361967 0.611894 1.125525 28 6 0 -2.654945 1.618465 0.277217 29 1 0 -3.320603 1.931607 -0.525355 30 1 0 -2.544273 2.450398 0.962024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.024894 0.000000 3 C 2.536142 1.473466 0.000000 4 C 1.458492 2.568646 1.445265 0.000000 5 H 1.077681 3.265274 3.034427 2.208446 0.000000 6 H 2.739940 1.080519 2.204626 2.811115 2.921924 7 C 4.190265 1.528161 2.556876 3.746280 4.110458 8 H 4.058344 2.138542 2.915017 3.813805 3.713736 9 H 4.887363 2.151180 3.456054 4.619270 4.774224 10 C 5.158045 2.538983 2.967502 4.322950 5.198001 11 H 5.973412 3.469103 3.943202 5.218537 5.862673 12 H 5.711208 2.867077 3.374457 4.813245 5.896842 13 C 4.825524 2.928343 2.531814 3.701451 4.979658 14 H 5.812865 3.909972 3.458066 4.589617 6.017991 15 H 4.695959 3.321197 2.828419 3.696727 4.667032 16 C 3.930061 2.509350 1.519441 2.599579 4.392921 17 H 4.129037 3.434893 2.158509 2.695159 4.640483 18 H 4.574350 2.815627 2.134569 3.272676 5.161175 19 C 2.564093 3.919570 2.564899 1.533307 3.396663 20 H 3.213032 4.437418 3.003980 2.154307 3.811394 21 H 3.319573 4.022109 2.685871 2.144836 4.241760 22 C 2.838693 5.035946 3.871378 2.571274 3.690742 23 H 3.884383 5.829109 4.598535 3.451328 4.767684 24 H 3.034937 5.564248 4.416196 3.020774 3.628546 25 C 2.548867 4.901653 4.103311 2.870242 3.475571 26 H 2.959786 4.668824 3.964635 3.023769 3.991900 27 H 3.448588 5.941918 5.182501 3.922234 4.250141 28 C 1.523816 4.264445 3.794837 2.596741 2.209520 29 H 2.136319 5.094702 4.608122 3.320065 2.400028 30 H 2.148514 4.351318 4.209415 3.273319 2.705974 6 7 8 9 10 6 H 0.000000 7 C 2.203396 0.000000 8 H 2.589085 1.090219 0.000000 9 H 2.470700 1.084061 1.755950 0.000000 10 C 3.498441 1.538242 2.159446 2.162130 0.000000 11 H 4.333417 2.163403 2.429895 2.543361 1.085280 12 H 3.792885 2.155194 3.043950 2.424931 1.085936 13 C 3.985855 2.550746 2.874480 3.480654 1.539757 14 H 4.985645 3.477492 3.853272 4.284465 2.152832 15 H 4.272731 2.850410 2.749147 3.854429 2.165820 16 C 3.495195 2.992010 3.467274 3.933530 2.558535 17 H 4.333567 3.967443 4.277190 4.958960 3.482747 18 H 3.767564 3.367259 4.094563 4.112030 2.805528 19 C 4.246336 5.075689 5.196136 5.991631 5.343897 20 H 4.907847 5.351534 5.350128 6.357711 5.422744 21 H 4.446608 5.223667 5.551281 6.087512 5.316570 22 C 5.083298 6.309813 6.357453 7.149575 6.774167 23 H 5.943402 7.121234 7.253592 7.965358 7.443125 24 H 5.584608 6.712286 6.586233 7.590559 7.215577 25 C 4.640504 6.319519 6.426121 6.983243 7.058638 26 H 4.422586 6.167418 6.455251 6.752152 6.854879 27 H 5.602432 7.359624 7.430772 7.992697 8.134956 28 C 3.785541 5.568516 5.511224 6.155756 6.564376 29 H 4.604007 6.267984 6.044914 6.875209 7.291618 30 H 3.650970 5.682145 5.706260 6.093417 6.817013 11 12 13 14 15 11 H 0.000000 12 H 1.752720 0.000000 13 C 2.154936 2.152717 0.000000 14 H 2.493078 2.429482 1.085562 0.000000 15 H 2.452982 3.047990 1.085385 1.755059 0.000000 16 C 3.489605 2.833098 1.551553 2.161421 2.169177 17 H 4.292444 3.807320 2.161922 2.492942 2.457847 18 H 3.792832 2.644905 2.149839 2.432378 3.044106 19 C 6.248598 5.736297 4.383894 5.030588 4.394262 20 H 6.214934 5.920358 4.242283 4.780138 4.069958 21 H 6.289538 5.512298 4.357600 4.858987 4.608792 22 C 7.681735 7.164800 5.900473 6.575811 5.848194 23 H 8.376104 7.741567 6.474284 7.021635 6.498176 24 H 8.035107 7.736862 6.294760 6.995163 6.056170 25 C 8.013043 7.373131 6.489225 7.281655 6.538480 26 H 7.872413 7.012804 6.377054 7.120093 6.605972 27 H 9.082551 8.447941 7.557211 8.338559 7.574301 28 C 7.431475 7.006803 6.220268 7.158843 6.154057 29 H 8.081576 7.836501 6.896924 7.847305 6.680339 30 H 7.695753 7.168766 6.694827 7.660767 6.728740 16 17 18 19 20 16 C 0.000000 17 H 1.079113 0.000000 18 H 1.088224 1.761745 0.000000 19 C 3.067173 2.636053 3.605728 0.000000 20 H 3.140433 2.422753 3.843194 1.085176 0.000000 21 H 2.869850 2.439049 3.093915 1.083158 1.755407 22 C 4.588526 4.172102 5.052504 1.547009 2.155105 23 H 5.082783 4.538721 5.407484 2.143656 2.589585 24 H 5.148489 4.666856 5.771845 2.177388 2.365690 25 C 5.163212 5.041879 5.498767 2.554713 3.453907 26 H 4.959969 4.945615 5.084056 2.761635 3.797913 27 H 6.227090 6.051326 6.545657 3.487564 4.278583 28 C 5.138347 5.228458 5.626287 3.062477 3.870066 29 H 5.918074 5.917394 6.516513 3.666714 4.274582 30 H 5.638099 5.890637 5.999506 3.919661 4.816721 21 22 23 24 25 21 H 0.000000 22 C 2.149793 0.000000 23 H 2.316661 1.082455 0.000000 24 H 3.020508 1.086241 1.752546 0.000000 25 C 2.965988 1.539926 2.159393 2.158590 0.000000 26 H 2.783567 2.159632 2.501183 3.051697 1.086693 27 H 3.875254 2.161727 2.464518 2.499363 1.081160 28 C 3.726197 2.532740 3.471266 2.740643 1.547695 29 H 4.483336 2.902207 3.828000 2.698034 2.152604 30 H 4.413259 3.457551 4.290744 3.779821 2.171769 26 27 28 29 30 26 H 0.000000 27 H 1.755734 0.000000 28 C 2.177265 2.155628 0.000000 29 H 3.036976 2.356158 1.088707 0.000000 30 H 2.412439 2.590529 1.083200 1.756169 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 RotChk: IX=2 Diff= 1.40D-02 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 -1.385139 1.135599 -0.619786 2 6 0 1.385677 1.178946 0.592931 3 6 0 0.672572 -0.064280 0.250921 4 6 0 -0.679618 -0.088778 -0.258761 5 1 0 -1.080070 1.705978 -1.481759 6 1 0 0.812414 2.087135 0.711609 7 6 0 2.758271 1.384495 -0.046609 8 1 0 2.612999 1.644382 -1.095386 9 1 0 3.263927 2.215259 0.432277 10 6 0 3.627445 0.118869 0.047817 11 1 0 4.520094 0.237805 -0.557877 12 1 0 3.944049 -0.021246 1.077083 13 6 0 2.866816 -1.137055 -0.415811 14 1 0 3.488587 -2.009813 -0.242211 15 1 0 2.666361 -1.077086 -1.480837 16 6 0 1.530061 -1.314593 0.351576 17 1 0 1.009804 -2.176876 -0.036090 18 1 0 1.769133 -1.491638 1.398348 19 6 0 -1.500383 -1.376201 -0.117637 20 1 0 -1.243014 -2.060237 -0.919799 21 1 0 -1.249522 -1.850926 0.823073 22 6 0 -3.027550 -1.131026 -0.147479 23 1 0 -3.509636 -1.974637 0.329619 24 1 0 -3.381983 -1.081900 -1.173093 25 6 0 -3.410384 0.167032 0.587268 26 1 0 -3.046948 0.123292 1.610451 27 1 0 -4.486257 0.269958 0.615725 28 6 0 -2.809410 1.392298 -0.142741 29 1 0 -3.431209 1.610708 -1.009312 30 1 0 -2.828869 2.257999 0.508032 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1294112 0.5073170 0.4350687 Leave Link 202 at Fri Mar 23 10:23:50 2018, MaxMem= 31457280000 cpu: 0.2 elap: 0.0 (Enter /apps/gaussian/g16-a03/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 144 symmetry adapted cartesian basis functions of A symmetry. There are 144 symmetry adapted basis functions of A symmetry. 144 basis functions, 234 primitive gaussians, 144 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 694.2582159262 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Fri Mar 23 10:23:50 2018, MaxMem= 31457280000 cpu: 1.0 elap: 0.1 (Enter /apps/gaussian/g16-a03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 6.33D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Leave Link 302 at Fri Mar 23 10:23:50 2018, MaxMem= 31457280000 cpu: 2.6 elap: 0.1 (Enter /apps/gaussian/g16-a03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 23 10:23:50 2018, MaxMem= 31457280000 cpu: 0.6 elap: 0.0 (Enter /apps/gaussian/g16-a03/l401.exe) Initial guess from the checkpoint file: "CAS_S1_opt.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999985 -0.005290 0.001703 0.000122 Ang= -0.64 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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. Harris En= -463.172973411583 Leave Link 401 at Fri Mar 23 10:23:50 2018, MaxMem= 31457280000 cpu: 8.1 elap: 0.4 (Enter /apps/gaussian/g16-a03/l405.exe) Truncation Level= 99999 a= 2 b= 0 c= 2 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 4 no. active ELECTRONS (N)= 4 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 BOTTOM WEIGHT= 6 TOP WEIGHT= 14 Configuration 1 Symmetry 1 1100 Configuration 2 Symmetry 1 1ab0 Configuration 3 Symmetry 1 1010 Configuration 4 Symmetry 1 a1b0 Configuration 5 Symmetry 1 1a0b Configuration 6 Symmetry 1 ab10 Configuration 7 Symmetry 1 10ab Configuration 8 Symmetry 1 a10b Configuration 9 Symmetry 1 0110 Configuration 10 Symmetry 1 abab Configuration 11 Symmetry 1 1001 Configuration 12 Symmetry 1 aabb Configuration 13 Symmetry 1 01ab Configuration 14 Symmetry 1 ab01 Configuration 15 Symmetry 1 a01b Configuration 16 Symmetry 1 0101 Configuration 17 Symmetry 1 0a1b Configuration 18 Symmetry 1 a0b1 Configuration 19 Symmetry 1 0ab1 Configuration 20 Symmetry 1 0011 NO OF BASIS FUNCTIONS = 20 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 20 TERTIARY SPACE = 20 NO. OF ORBITALS = 4 NO. OF ELECTRONS = 4 NO. OF WEIGHTS = 9 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 3693 LenMCI= 1527. Leave Link 405 at Fri Mar 23 10:24:06 2018, MaxMem= 31457280000 cpu: 386.4 elap: 16.1 (Enter /apps/gaussian/g16-a03/l510.exe) Enter MCSCF program. NBasis= 144 NCore= 43 NVal= 4 NVirt= 97 IFrame=0 Acc= 1.00D-08. Memory needed for Incore Integrals: 60912900 Integrals KEPT IN MEMORY IBUJAK length= 229680 Integral file not found: evaluate integrals FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 2ND ORD PT ENERGY CV -0.002254 CU -0.031892 UV -0.003098 TOTAL -462.147373 ITN= 1 MaxIt= 64 E= -462.1101299675 DE=-4.62D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -462.1512931388 DE=-4.12D-02 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -462.1602294982 DE=-8.94D-03 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -462.1626540482 DE=-2.42D-03 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -462.1632778791 DE=-6.24D-04 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -462.1634007984 DE=-1.23D-04 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -462.1634382859 DE=-3.75D-05 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -462.1634523625 DE=-1.41D-05 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -462.1634577906 DE=-5.43D-06 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -462.1634599052 DE=-2.11D-06 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -462.1634607391 DE=-8.34D-07 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -462.1634610715 DE=-3.32D-07 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -462.1634612047 DE=-1.33D-07 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -462.1634612584 DE=-5.37D-08 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -462.1634612802 DE=-2.17D-08 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -462.1634612890 DE=-8.85D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -462.2704558 ( 1) 0.6675405 ( 2)-0.5304459 ( 4)-0.3158265 ( 3)-0.2630321 ( 10)-0.2128348 ( 16)-0.1100139 ( 12) 0.0953060 ( 19) 0.0939277 ( 7) 0.0862871 ( 13)-0.0784077 ( 5)-0.0768890 ( 18)-0.0536981 ( 17)-0.0522125 ( 20) 0.0508626 ( 11)-0.0238648 ( 6) 0.0177839 ( 15) 0.0107889 ( 14) 0.0084286 ( 8)-0.0011214 ( 9) 0.0009497 ( ( 2) EIGENVALUE -462.1634613 2.9115 eV ( 4) 0.5659624 ( 5)-0.3594410 ( 3)-0.3562982 ( 10) 0.3270982 ( 2)-0.3207378 ( 6)-0.2721151 ( 11) 0.1875291 ( 18) 0.1696449 ( 9) 0.1127326 ( 7) 0.1125643 ( 19) 0.1008522 ( 17)-0.0983945 ( 14) 0.0939006 ( 1)-0.0867280 ( 16)-0.0805875 ( 15)-0.0789363 ( 8) 0.0293604 ( 20) 0.0162230 ( 13) 0.0155865 ( 12) 0.0040681 ( Final one electron symbolic density matrix: 1 2 3 4 1 0.137482D+01 2 0.207398D-04 0.113808D+01 3 -0.744827D-05 -0.232709D-04 0.104182D+01 4 -0.579423D-05 -0.589821D-05 -0.172584D-04 0.445281D+00 MCSCF converged. Leave Link 510 at Fri Mar 23 10:25:16 2018, MaxMem= 31457280000 cpu: 1574.0 elap: 65.6 (Enter /apps/gaussian/g16-a03/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. Leave Link 701 at Fri Mar 23 10:25:20 2018, MaxMem= 31457280000 cpu: 2.7 elap: 0.1 (Enter /apps/gaussian/g16-a03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 23 10:25:20 2018, MaxMem= 31457280000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-a03/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 300000000 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 300000000 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Mar 23 10:25:21 2018, MaxMem= 31457280000 cpu: 15.8 elap: 0.7 (Enter /apps/gaussian/g16-a03/l716.exe) Dipole =-1.15702139D-01-1.24558208D-01-1.58392656D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013060498 0.012612425 -0.005260545 2 6 0.008387652 0.013631919 -0.004647319 3 6 0.008961997 -0.007046158 -0.002379096 4 6 -0.006312818 -0.012703157 0.006163758 5 1 0.004940766 -0.001701306 0.001135430 6 1 -0.001034737 -0.005306847 0.003605189 7 6 -0.005626137 -0.001095976 0.001799461 8 1 0.001070092 -0.000088405 -0.000252997 9 1 0.000090121 0.000872469 -0.000783501 10 6 0.001029088 -0.002545880 0.000859729 11 1 0.000667697 0.000730399 0.000973276 12 1 -0.000603551 0.000258295 0.000093127 13 6 -0.000633095 -0.000206410 0.000189513 14 1 -0.000601469 -0.000454774 -0.001562708 15 1 -0.000461746 0.000882026 0.000251052 16 6 0.000186868 0.004317163 0.000513291 17 1 -0.000898210 -0.001932647 0.000985673 18 1 -0.001017749 -0.001256630 0.000137736 19 6 0.000925056 0.006430601 -0.001931025 20 1 0.001063921 -0.002790489 0.000500255 21 1 0.001368504 -0.001226014 0.000561268 22 6 -0.000398886 0.001592103 -0.000309472 23 1 -0.002623703 -0.001132652 -0.001159464 24 1 0.000704916 0.000820630 0.000652531 25 6 0.004955600 0.000191605 -0.000446738 26 1 -0.000038568 0.000029946 -0.001156814 27 1 -0.001983129 -0.000082041 0.002243554 28 6 0.001256714 -0.007088304 -0.003412210 29 1 0.000840747 0.001440858 0.001771098 30 1 -0.001155442 0.002847252 0.000865949 ------------------------------------------------------------------- Cartesian Forces: Max 0.013631919 RMS 0.003871713 Leave Link 716 at Fri Mar 23 10:25:21 2018, MaxMem= 31457280000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-a03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010272880 RMS 0.001655782 Search for a local minimum. Step number 12 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .16558D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -2.28D-03 DEPred=-1.91D-03 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 6.75D-01 DXNew= 5.0454D+00 2.0259D+00 Trust test= 1.20D+00 RLast= 6.75D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00317 0.00404 0.00454 0.00563 Eigenvalues --- 0.00690 0.01287 0.01321 0.01407 0.01854 Eigenvalues --- 0.02390 0.02854 0.02988 0.03192 0.03388 Eigenvalues --- 0.04138 0.04306 0.04353 0.04828 0.04837 Eigenvalues --- 0.04891 0.05192 0.05219 0.05730 0.05870 Eigenvalues --- 0.05970 0.06427 0.07272 0.07369 0.07902 Eigenvalues --- 0.08095 0.08160 0.08376 0.08783 0.09047 Eigenvalues --- 0.09201 0.09336 0.09363 0.09606 0.10832 Eigenvalues --- 0.11663 0.12142 0.12214 0.12939 0.14916 Eigenvalues --- 0.16667 0.17539 0.18721 0.18767 0.22199 Eigenvalues --- 0.22739 0.22812 0.23496 0.24305 0.25148 Eigenvalues --- 0.27312 0.27733 0.28092 0.28551 0.29606 Eigenvalues --- 0.30094 0.30597 0.31902 0.35037 0.35216 Eigenvalues --- 0.35264 0.35339 0.35349 0.35448 0.35460 Eigenvalues --- 0.35492 0.35501 0.35559 0.35620 0.35744 Eigenvalues --- 0.35786 0.35829 0.35962 0.36275 0.36687 Eigenvalues --- 0.37033 0.44550 0.54520 0.56560 RFO step: Lambda=-3.80853163D-03 EMin= 2.37219649D-03 Quartic linear search produced a step of 0.65191. Iteration 1 RMS(Cart)= 0.10390355 RMS(Int)= 0.00459624 Iteration 2 RMS(Cart)= 0.00994421 RMS(Int)= 0.00112078 Iteration 3 RMS(Cart)= 0.00003696 RMS(Int)= 0.00112056 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00112056 ITry= 1 IFail=0 DXMaxC= 4.24D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75615 0.01027 -0.00654 0.02578 0.01979 2.77594 R2 2.03652 -0.00051 0.00077 -0.00096 -0.00019 2.03633 R3 2.87959 -0.00336 -0.00359 -0.01018 -0.01368 2.86592 R4 2.78445 0.00637 0.00406 0.03692 0.04180 2.82625 R5 2.04188 -0.00352 -0.00233 -0.01293 -0.01526 2.02663 R6 2.88781 -0.00449 -0.00106 -0.02393 -0.02486 2.86294 R7 2.73116 0.00900 -0.01122 0.00714 -0.00409 2.72707 R8 2.87133 -0.00316 -0.00052 -0.00635 -0.00715 2.86417 R9 2.89753 -0.00409 -0.00296 -0.01712 -0.01964 2.87789 R10 2.06022 0.00001 0.00069 0.00072 0.00141 2.06162 R11 2.04858 0.00032 -0.00086 0.00137 0.00051 2.04909 R12 2.90686 0.00216 0.00222 0.00881 0.01132 2.91817 R13 2.05088 -0.00003 0.00006 -0.00062 -0.00056 2.05032 R14 2.05212 -0.00018 0.00015 -0.00052 -0.00037 2.05176 R15 2.90972 0.00144 0.00041 0.00312 0.00253 2.91225 R16 2.05141 -0.00004 -0.00009 -0.00080 -0.00089 2.05052 R17 2.05108 -0.00002 0.00005 0.00004 0.00009 2.05117 R18 2.93201 -0.00080 0.00184 -0.00565 -0.00373 2.92828 R19 2.03923 0.00160 -0.00099 0.00491 0.00392 2.04315 R20 2.05645 0.00013 -0.00052 -0.00056 -0.00108 2.05537 R21 2.05069 0.00145 0.00034 0.00257 0.00290 2.05359 R22 2.04687 0.00143 0.00163 0.00482 0.00645 2.05332 R23 2.92342 0.00173 -0.00429 0.00602 0.00157 2.92499 R24 2.04554 0.00160 0.00049 0.00376 0.00425 2.04979 R25 2.05270 -0.00077 -0.00017 -0.00188 -0.00205 2.05065 R26 2.91004 -0.00029 0.00008 0.00289 0.00261 2.91264 R27 2.05355 -0.00107 -0.00046 -0.00415 -0.00461 2.04894 R28 2.04310 0.00218 0.00065 0.00589 0.00654 2.04964 R29 2.92472 -0.00075 -0.00037 -0.00091 -0.00179 2.92293 R30 2.05736 -0.00141 0.00028 -0.00333 -0.00305 2.05431 R31 2.04695 0.00262 0.00049 0.00637 0.00686 2.05381 A1 2.10060 -0.00360 -0.00484 -0.04053 -0.04559 2.05500 A2 2.11304 -0.00120 0.00805 -0.01624 -0.00756 2.10548 A3 2.01067 0.00522 0.00147 0.04094 0.04152 2.05219 A4 2.06906 -0.00216 0.00286 -0.00851 -0.01196 2.05711 A5 2.03873 -0.00115 -0.00527 0.02746 0.01955 2.05828 A6 1.99264 0.00436 0.00954 0.06349 0.07028 2.06292 A7 2.15191 0.00028 0.00329 -0.03044 -0.02869 2.12321 A8 1.98865 0.00174 -0.01187 0.02587 0.01302 2.00167 A9 2.13816 -0.00199 0.00588 0.00107 0.00451 2.14267 A10 2.12427 -0.00107 0.00975 -0.00358 -0.00036 2.12391 A11 2.05862 -0.00039 0.01276 0.00062 0.00950 2.06812 A12 2.07441 0.00175 -0.00080 0.02146 0.01417 2.08858 A13 1.89122 0.00129 0.00293 0.01681 0.01958 1.91081 A14 1.91470 -0.00053 -0.00110 0.00065 0.00005 1.91475 A15 1.95106 -0.00008 -0.00291 0.00188 -0.00156 1.94949 A16 1.88014 -0.00045 -0.00030 -0.00989 -0.01030 1.86983 A17 1.90761 -0.00102 0.00275 -0.01224 -0.00853 1.89907 A18 1.91755 0.00077 -0.00119 0.00242 0.00053 1.91808 A19 1.91806 -0.00089 0.00043 -0.00684 -0.00634 1.91172 A20 1.90613 0.00028 0.00090 0.00335 0.00440 1.91052 A21 1.95357 -0.00003 0.00205 -0.00714 -0.00542 1.94815 A22 1.87896 -0.00011 -0.00096 -0.00159 -0.00261 1.87635 A23 1.90462 0.00051 -0.00139 0.01050 0.00951 1.91412 A24 1.90093 0.00025 -0.00115 0.00199 0.00061 1.90154 A25 1.90146 0.00053 -0.00157 0.00998 0.00894 1.91041 A26 1.91944 -0.00019 0.00134 -0.00124 -0.00007 1.91937 A27 1.94982 0.00005 -0.00178 -0.01244 -0.01483 1.93499 A28 1.88296 -0.00017 -0.00007 -0.00234 -0.00253 1.88043 A29 1.89904 -0.00036 0.00062 0.00425 0.00504 1.90408 A30 1.90977 0.00014 0.00149 0.00221 0.00389 1.91366 A31 1.93831 -0.00103 -0.00650 0.00256 -0.00534 1.93296 A32 1.94084 -0.00006 0.00190 -0.00171 0.00098 1.94182 A33 1.89819 0.00078 0.00121 0.00888 0.01014 1.90833 A34 1.90617 0.00101 -0.00039 0.00739 0.00663 1.91280 A35 1.88083 0.00047 0.00387 0.00074 0.00577 1.88660 A36 1.89808 -0.00116 0.00012 -0.01832 -0.01838 1.87971 A37 1.91163 0.00037 0.00375 0.01653 0.02014 1.93177 A38 1.90070 -0.00046 -0.00381 -0.00609 -0.01029 1.89042 A39 1.97532 -0.00018 0.00150 -0.01120 -0.00880 1.96652 A40 1.88682 -0.00117 -0.00106 -0.01557 -0.01646 1.87036 A41 1.89628 0.00068 -0.00138 0.00920 0.00748 1.90376 A42 1.89109 0.00069 0.00087 0.00656 0.00715 1.89824 A43 1.88350 0.00005 -0.00009 0.01578 0.01570 1.89920 A44 1.92569 0.00085 -0.00216 -0.00737 -0.00969 1.91600 A45 1.94959 -0.00028 0.00107 -0.01257 -0.01161 1.93798 A46 1.88187 -0.00047 -0.00025 -0.00661 -0.00677 1.87511 A47 1.91338 0.00032 0.00144 0.01829 0.01986 1.93324 A48 1.90844 -0.00047 -0.00002 -0.00684 -0.00718 1.90126 A49 1.90940 -0.00029 0.00015 0.00210 0.00279 1.91220 A50 1.91792 -0.00008 -0.00116 0.01040 0.00953 1.92745 A51 1.92383 0.00061 0.00098 -0.01063 -0.01113 1.91269 A52 1.88794 -0.00033 -0.00135 -0.00935 -0.01092 1.87702 A53 1.92422 0.00065 -0.00062 -0.00291 -0.00313 1.92109 A54 1.90017 -0.00058 0.00196 0.01055 0.01298 1.91316 A55 1.95761 0.00005 0.00381 -0.00677 -0.00333 1.95428 A56 1.89488 0.00039 -0.00203 0.00355 0.00178 1.89665 A57 1.91719 0.00011 -0.00034 0.01155 0.01111 1.92830 A58 1.88860 0.00051 -0.00148 -0.00018 -0.00189 1.88671 A59 1.92022 0.00003 0.00171 0.00575 0.00784 1.92806 A60 1.88348 -0.00113 -0.00195 -0.01455 -0.01652 1.86696 D1 1.21255 -0.00284 -0.15741 0.00330 -0.15477 1.05778 D2 -2.17441 -0.00123 -0.07834 0.09252 0.01327 -2.16114 D3 -2.30824 -0.00044 -0.14305 -0.03707 -0.17955 -2.48779 D4 0.58798 0.00117 -0.06398 0.05216 -0.01151 0.57647 D5 -0.11323 -0.00018 0.04021 -0.01516 0.02463 -0.08860 D6 -2.19930 -0.00111 0.04103 -0.01309 0.02786 -2.17144 D7 2.02804 -0.00003 0.04477 -0.00420 0.04044 2.06849 D8 2.66754 0.00037 0.05238 -0.06960 -0.01790 2.64965 D9 0.58148 -0.00055 0.05320 -0.06754 -0.01467 0.56681 D10 -1.47436 0.00052 0.05694 -0.05865 -0.00209 -1.47645 D11 0.27943 0.00279 0.10031 0.07036 0.16757 0.44700 D12 -2.96141 0.00311 0.05301 0.03195 0.08268 -2.87873 D13 -2.21404 -0.00046 0.08586 -0.08187 0.00331 -2.21072 D14 0.82831 -0.00013 0.03855 -0.12028 -0.08158 0.74673 D15 1.29740 0.00050 -0.01383 0.07834 0.06550 1.36290 D16 -2.93749 0.00040 -0.01311 0.07651 0.06446 -2.87303 D17 -0.80584 0.00096 -0.01738 0.08131 0.06411 -0.74173 D18 -1.22393 -0.00033 -0.02547 -0.04159 -0.06927 -1.29320 D19 0.82437 -0.00042 -0.02476 -0.04342 -0.07030 0.75406 D20 2.95602 0.00014 -0.02903 -0.03862 -0.07065 2.88536 D21 0.12744 0.00139 0.00371 -0.05654 -0.05280 0.07464 D22 -2.76664 0.00007 -0.07887 -0.14367 -0.22210 -2.98874 D23 -2.90656 0.00082 0.05525 -0.01605 0.03877 -2.86780 D24 0.48254 -0.00050 -0.02732 -0.10318 -0.13053 0.35201 D25 -0.87838 0.00011 -0.03544 0.07165 0.03545 -0.84293 D26 -3.00498 -0.00042 -0.03172 0.06162 0.03002 -2.97496 D27 1.18853 0.00056 -0.03380 0.07961 0.04565 1.23419 D28 2.16484 0.00057 -0.08236 0.03154 -0.05262 2.11222 D29 0.03824 0.00004 -0.07864 0.02151 -0.05805 -0.01980 D30 -2.05142 0.00102 -0.08073 0.03950 -0.04242 -2.09384 D31 1.94489 0.00034 0.05153 -0.01997 0.03155 1.97645 D32 -2.27820 -0.00113 0.05020 -0.03281 0.01711 -2.26109 D33 -0.17383 -0.00069 0.04961 -0.03604 0.01340 -0.16043 D34 -1.43489 0.00150 0.13049 0.06312 0.19402 -1.24087 D35 0.62521 0.00004 0.12916 0.05029 0.17957 0.80478 D36 2.72958 0.00048 0.12857 0.04706 0.17587 2.90544 D37 2.97304 0.00097 -0.00497 0.02046 0.01543 2.98846 D38 -1.25264 0.00047 -0.00535 0.01651 0.01114 -1.24150 D39 0.85379 0.00096 -0.00488 0.01667 0.01137 0.86516 D40 0.87938 0.00009 -0.00862 0.00637 -0.00238 0.87700 D41 2.93689 -0.00041 -0.00901 0.00242 -0.00667 2.93022 D42 -1.23986 0.00007 -0.00853 0.00258 -0.00644 -1.24630 D43 -1.18014 0.00078 -0.00920 0.02425 0.01480 -1.16533 D44 0.87737 0.00029 -0.00958 0.02030 0.01052 0.88789 D45 2.98380 0.00077 -0.00910 0.02046 0.01074 2.99455 D46 -3.04968 -0.00093 0.00702 -0.07028 -0.06318 -3.11286 D47 1.17311 -0.00092 0.00726 -0.07265 -0.06541 1.10770 D48 -0.95112 -0.00100 0.00563 -0.06621 -0.06041 -1.01152 D49 1.10653 -0.00014 0.00608 -0.06417 -0.05812 1.04841 D50 -0.95386 -0.00013 0.00632 -0.06654 -0.06035 -1.01422 D51 -3.07809 -0.00021 0.00470 -0.06010 -0.05535 -3.13343 D52 -0.94023 -0.00043 0.00868 -0.06930 -0.06073 -1.00096 D53 -3.00063 -0.00043 0.00892 -0.07167 -0.06296 -3.06359 D54 1.15833 -0.00050 0.00729 -0.06524 -0.05795 1.10038 D55 0.94845 0.00043 0.01483 0.02269 0.03705 0.98550 D56 3.09515 0.00036 0.01261 0.02731 0.03926 3.13440 D57 -1.12892 -0.00021 0.01472 0.00993 0.02423 -1.10469 D58 3.04843 0.00088 0.01217 0.03013 0.04216 3.09059 D59 -1.08806 0.00081 0.00995 0.03475 0.04437 -1.04369 D60 0.97107 0.00024 0.01205 0.01737 0.02933 1.00040 D61 -1.18134 0.00055 0.01329 0.03102 0.04428 -1.13707 D62 0.96535 0.00047 0.01107 0.03563 0.04648 1.01183 D63 3.02447 -0.00010 0.01317 0.01826 0.03145 3.05593 D64 -2.76143 -0.00000 -0.02142 -0.03102 -0.05231 -2.81374 D65 1.46972 0.00006 -0.01986 -0.02821 -0.04786 1.42186 D66 -0.65700 0.00026 -0.01905 -0.00575 -0.02452 -0.68152 D67 1.39441 -0.00085 -0.02621 -0.05122 -0.07751 1.31690 D68 -0.65762 -0.00078 -0.02464 -0.04841 -0.07306 -0.73069 D69 -2.78434 -0.00058 -0.02384 -0.02595 -0.04972 -2.83407 D70 -0.65161 -0.00021 -0.02467 -0.04135 -0.06597 -0.71758 D71 -2.70364 -0.00015 -0.02310 -0.03854 -0.06152 -2.76516 D72 1.45282 0.00005 -0.02230 -0.01608 -0.03818 1.41464 D73 -0.99452 0.00065 -0.00444 0.05102 0.04663 -0.94789 D74 -3.06484 0.00127 -0.00218 0.05494 0.05256 -3.01228 D75 1.12410 0.00166 -0.00449 0.04198 0.03750 1.16160 D76 1.09238 0.00075 -0.00293 0.07483 0.07204 1.16442 D77 -0.97794 0.00138 -0.00067 0.07875 0.07797 -0.89997 D78 -3.07220 0.00177 -0.00298 0.06579 0.06291 -3.00928 D79 -3.13115 0.00009 -0.00241 0.07351 0.07118 -3.05997 D80 1.08172 0.00071 -0.00015 0.07743 0.07711 1.15883 D81 -1.01253 0.00110 -0.00246 0.06447 0.06205 -0.95048 D82 -0.71853 -0.00069 -0.00624 -0.02529 -0.03175 -0.75028 D83 1.37120 0.00016 -0.00739 -0.02515 -0.03281 1.33840 D84 -2.85809 -0.00089 -0.00963 -0.03953 -0.04941 -2.90750 D85 1.39124 -0.00023 -0.00582 -0.03147 -0.03743 1.35381 D86 -2.80221 0.00062 -0.00697 -0.03133 -0.03849 -2.84070 D87 -0.74832 -0.00043 -0.00922 -0.04571 -0.05509 -0.80341 D88 -2.82347 -0.00059 -0.00664 -0.03819 -0.04476 -2.86823 D89 -0.73373 0.00026 -0.00779 -0.03805 -0.04581 -0.77955 D90 1.32015 -0.00079 -0.01004 -0.05243 -0.06242 1.25774 Item Value Threshold Converged? Maximum Force 0.010273 0.000450 NO RMS Force 0.001656 0.000300 NO Maximum Displacement 0.423972 0.001800 NO RMS Displacement 0.106786 0.001200 NO Predicted change in Energy=-2.996332D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Mar 23 10:25:21 2018, MaxMem= 31457280000 cpu: 1.1 elap: 0.1 (Enter /apps/gaussian/g16-a03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.278454 1.302019 -0.158424 2 6 0 1.608191 1.059897 0.626278 3 6 0 0.728198 -0.136623 0.450974 4 6 0 -0.669658 -0.006168 0.117015 5 1 0 -0.888547 1.872668 -0.985171 6 1 0 1.146119 1.984218 0.913083 7 6 0 2.892216 1.120026 -0.175533 8 1 0 2.667002 1.414561 -1.201559 9 1 0 3.546583 1.879126 0.238405 10 6 0 3.616545 -0.243629 -0.196587 11 1 0 4.441363 -0.205457 -0.900439 12 1 0 4.033885 -0.446818 0.784932 13 6 0 2.659613 -1.389020 -0.580428 14 1 0 3.196226 -2.331822 -0.556137 15 1 0 2.293299 -1.242908 -1.591680 16 6 0 1.463196 -1.461222 0.401695 17 1 0 0.802375 -2.265587 0.109665 18 1 0 1.851456 -1.694713 1.390494 19 6 0 -1.569190 -1.234711 0.145071 20 1 0 -1.334725 -1.901019 -0.680765 21 1 0 -1.372541 -1.780932 1.063549 22 6 0 -3.073516 -0.874062 0.092704 23 1 0 -3.649352 -1.723420 0.444248 24 1 0 -3.369746 -0.682746 -0.933557 25 6 0 -3.372304 0.377563 0.941102 26 1 0 -3.004906 0.228275 1.950229 27 1 0 -4.441938 0.545842 1.004111 28 6 0 -2.689262 1.610716 0.304536 29 1 0 -3.278811 1.916663 -0.556046 30 1 0 -2.687066 2.445491 1.000481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.001183 0.000000 3 C 2.543169 1.495587 0.000000 4 C 1.468963 2.566016 1.443103 0.000000 5 H 1.077579 3.080758 2.951886 2.189235 0.000000 6 H 2.737166 1.072445 2.210469 2.809343 2.784902 7 C 4.174673 1.515004 2.579661 3.747111 3.939055 8 H 4.082575 2.141928 2.982616 3.858809 3.591465 9 H 4.875603 2.139847 3.471559 4.620146 4.600822 10 C 5.133371 2.531753 2.961981 4.304215 5.039488 11 H 5.961491 3.458157 3.952044 5.215118 5.721340 12 H 5.671798 2.859956 3.336962 4.771121 5.722204 13 C 4.788334 2.925546 2.522430 3.671887 4.836514 14 H 5.778039 3.927304 3.453163 4.561454 5.877685 15 H 4.613923 3.269804 2.801043 3.637070 4.494309 16 C 3.932668 2.535251 1.515656 2.597554 4.309167 17 H 4.138784 3.460501 2.157424 2.696647 4.602503 18 H 4.601726 2.868985 2.138235 3.290737 5.087004 19 C 2.571310 3.948738 2.564637 1.522913 3.375874 20 H 3.245837 4.374487 2.941016 2.160840 3.812145 21 H 3.317628 4.140806 2.737170 2.130671 4.216669 22 C 2.832075 5.093455 3.889114 2.555850 3.671571 23 H 3.890714 5.951617 4.656277 3.454651 4.753644 24 H 2.985570 5.499977 4.359853 2.975221 3.562183 25 C 2.539249 5.036866 4.161577 2.851432 3.480648 26 H 2.929161 4.870843 4.039429 2.978091 3.974868 27 H 3.454118 6.083673 5.244238 3.914301 4.283024 28 C 1.516577 4.344539 3.841051 2.593893 2.230366 29 H 2.130099 5.100463 4.613696 3.310282 2.428877 30 H 2.152853 4.528700 4.316630 3.295615 2.739637 6 7 8 9 10 6 H 0.000000 7 C 2.231763 0.000000 8 H 2.666328 1.090964 0.000000 9 H 2.495688 1.084331 1.750137 0.000000 10 C 3.506804 1.544232 2.158980 2.167996 0.000000 11 H 4.352260 2.163851 2.421463 2.538323 1.084984 12 H 3.776976 2.163539 3.046186 2.438477 1.085743 13 C 3.987477 2.552127 2.871571 3.483960 1.541094 14 H 4.998975 3.486049 3.838233 4.299550 2.160207 15 H 4.243136 2.819154 2.711824 3.829756 2.166984 16 C 3.497587 3.006349 3.505667 3.940189 2.545071 17 H 4.338719 3.988878 4.328930 4.972514 3.478744 18 H 3.776236 3.385022 4.129339 4.119841 2.782087 19 C 4.280684 5.054870 5.174686 5.989643 5.290635 20 H 4.877500 5.220057 5.222845 6.241917 5.243705 21 H 4.532399 5.304623 5.626704 6.186652 5.370495 22 C 5.162181 6.295895 6.313990 7.171261 6.725924 23 H 6.079715 7.159709 7.242371 8.049981 7.442695 24 H 5.560199 6.560240 6.396315 7.468085 7.038765 25 C 4.795651 6.406429 6.491500 7.114735 7.108039 26 H 4.624935 6.331677 6.596332 6.969768 6.976756 27 H 5.770927 7.450575 7.493777 8.135135 8.185603 28 C 3.901280 5.623534 5.567438 6.241969 6.591883 29 H 4.662930 6.233859 6.001790 6.871576 7.234778 30 H 3.861828 5.853909 5.880293 6.305545 6.957000 11 12 13 14 15 11 H 0.000000 12 H 1.750649 0.000000 13 C 2.162836 2.154200 0.000000 14 H 2.488039 2.460362 1.085090 0.000000 15 H 2.483606 3.051505 1.085433 1.753100 0.000000 16 C 3.484534 2.790041 1.549579 2.163049 2.170317 17 H 4.301939 3.769160 2.166549 2.485600 2.482600 18 H 3.764821 2.585912 2.152000 2.450243 3.048396 19 C 6.187019 5.694264 4.293360 4.940095 4.234996 20 H 6.023817 5.751951 4.028268 4.553091 3.798082 21 H 6.335680 5.575565 4.372016 4.878575 4.558299 22 C 7.609650 7.153801 5.795435 6.469600 5.637011 23 H 8.340987 7.796019 6.400378 6.944989 6.300079 24 H 7.825747 7.604118 6.080847 6.780405 5.728611 25 C 8.048886 7.453564 6.466830 7.261410 6.414044 26 H 7.985071 7.166467 6.411447 7.161705 6.540679 27 H 9.116184 8.536568 7.529043 8.310047 7.436476 28 C 7.456290 7.047335 6.196131 7.136059 6.046877 29 H 8.013931 7.801268 6.796544 7.744400 6.488747 30 H 7.839357 7.320047 6.766810 7.736853 6.717709 16 17 18 19 20 16 C 0.000000 17 H 1.081189 0.000000 18 H 1.087652 1.751283 0.000000 19 C 3.051643 2.586170 3.669264 0.000000 20 H 3.032078 2.307571 3.805841 1.086713 0.000000 21 H 2.929448 2.423848 3.241679 1.086568 1.748852 22 C 4.584974 4.118150 5.158786 1.547840 2.162473 23 H 5.119444 4.497084 5.581675 2.157642 2.579670 24 H 5.074076 4.582607 5.803985 2.170278 2.385247 25 C 5.201360 5.010536 5.637725 2.546431 3.460364 26 H 5.021583 4.909421 5.253136 2.731338 3.774326 27 H 6.265925 6.017224 6.691501 3.487263 4.298920 28 C 5.166154 5.220654 5.720427 3.062098 3.890742 29 H 5.900339 5.881365 6.568919 3.653153 4.285991 30 H 5.731110 5.929924 6.155613 3.940210 4.852583 21 22 23 24 25 21 H 0.000000 22 C 2.158303 0.000000 23 H 2.360236 1.084702 0.000000 24 H 3.030392 1.085157 1.749151 0.000000 25 C 2.945021 1.541305 2.176637 2.153743 0.000000 26 H 2.736373 2.161078 2.548020 3.046193 1.084254 27 H 3.852092 2.172411 2.468033 2.532506 1.084623 28 C 3.716602 2.523222 3.472428 2.693678 1.546748 29 H 4.464209 2.872485 3.793163 2.628252 2.149191 30 H 4.426579 3.463068 4.314535 3.740645 2.179312 26 27 28 29 30 26 H 0.000000 27 H 1.749585 0.000000 28 C 2.172345 2.166850 0.000000 29 H 3.034319 2.380358 1.087094 0.000000 30 H 2.432918 2.586167 1.086828 1.747169 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 RotChk: IX=2 Diff= 1.18D-02 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 -1.374881 1.184150 -0.468883 2 6 0 1.442295 1.225998 0.564975 3 6 0 0.686427 -0.049151 0.366392 4 6 0 -0.682937 -0.054694 -0.088974 5 1 0 -0.964447 1.758525 -1.283017 6 1 0 0.879669 2.114958 0.773161 7 6 0 2.781588 1.372325 -0.127931 8 1 0 2.622504 1.610461 -1.180635 9 1 0 3.330050 2.200184 0.307513 10 6 0 3.618832 0.078371 -0.031189 11 1 0 4.495679 0.165460 -0.664233 12 1 0 3.964687 -0.053314 0.989537 13 6 0 2.800445 -1.159836 -0.445986 14 1 0 3.411464 -2.049942 -0.337414 15 1 0 2.512707 -1.081461 -1.489647 16 6 0 1.533387 -1.304244 0.434302 17 1 0 0.971740 -2.173567 0.121572 18 1 0 1.852333 -1.468424 1.461096 19 6 0 -1.473223 -1.356501 -0.085400 20 1 0 -1.111467 -2.027237 -0.860120 21 1 0 -1.311593 -1.851395 0.868322 22 6 0 -2.992518 -1.132707 -0.278958 23 1 0 -3.522178 -2.017271 0.058067 24 1 0 -3.213248 -1.003628 -1.333558 25 6 0 -3.470091 0.115763 0.488420 26 1 0 -3.180821 0.034249 1.530190 27 1 0 -4.551592 0.190560 0.454271 28 6 0 -2.841926 1.382146 -0.139362 29 1 0 -3.378040 1.604985 -1.058436 30 1 0 -2.971842 2.237135 0.518900 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1350862 0.5073267 0.4339340 Leave Link 202 at Fri Mar 23 10:25:21 2018, MaxMem= 31457280000 cpu: 0.2 elap: 0.0 (Enter /apps/gaussian/g16-a03/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 144 symmetry adapted cartesian basis functions of A symmetry. There are 144 symmetry adapted basis functions of A symmetry. 144 basis functions, 234 primitive gaussians, 144 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 694.3615178669 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Fri Mar 23 10:25:21 2018, MaxMem= 31457280000 cpu: 1.1 elap: 0.1 (Enter /apps/gaussian/g16-a03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 6.07D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Leave Link 302 at Fri Mar 23 10:25:22 2018, MaxMem= 31457280000 cpu: 3.0 elap: 0.1 (Enter /apps/gaussian/g16-a03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 23 10:25:22 2018, MaxMem= 31457280000 cpu: 0.6 elap: 0.0 (Enter /apps/gaussian/g16-a03/l401.exe) Initial guess from the checkpoint file: "CAS_S1_opt.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999997 -0.002410 0.000543 0.000773 Ang= -0.30 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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. Harris En= -463.178187470037 Leave Link 401 at Fri Mar 23 10:25:22 2018, MaxMem= 31457280000 cpu: 8.5 elap: 0.4 (Enter /apps/gaussian/g16-a03/l405.exe) Truncation Level= 99999 a= 2 b= 0 c= 2 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 4 no. active ELECTRONS (N)= 4 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 BOTTOM WEIGHT= 6 TOP WEIGHT= 14 Configuration 1 Symmetry 1 1100 Configuration 2 Symmetry 1 1ab0 Configuration 3 Symmetry 1 1010 Configuration 4 Symmetry 1 a1b0 Configuration 5 Symmetry 1 1a0b Configuration 6 Symmetry 1 ab10 Configuration 7 Symmetry 1 10ab Configuration 8 Symmetry 1 a10b Configuration 9 Symmetry 1 0110 Configuration 10 Symmetry 1 abab Configuration 11 Symmetry 1 1001 Configuration 12 Symmetry 1 aabb Configuration 13 Symmetry 1 01ab Configuration 14 Symmetry 1 ab01 Configuration 15 Symmetry 1 a01b Configuration 16 Symmetry 1 0101 Configuration 17 Symmetry 1 0a1b Configuration 18 Symmetry 1 a0b1 Configuration 19 Symmetry 1 0ab1 Configuration 20 Symmetry 1 0011 NO OF BASIS FUNCTIONS = 20 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 20 TERTIARY SPACE = 20 NO. OF ORBITALS = 4 NO. OF ELECTRONS = 4 NO. OF WEIGHTS = 9 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 3693 LenMCI= 1527. Leave Link 405 at Fri Mar 23 10:25:46 2018, MaxMem= 31457280000 cpu: 578.8 elap: 24.1 (Enter /apps/gaussian/g16-a03/l510.exe) Enter MCSCF program. NBasis= 144 NCore= 43 NVal= 4 NVirt= 97 IFrame=0 Acc= 1.00D-08. Memory needed for Incore Integrals: 60912900 Integrals KEPT IN MEMORY IBUJAK length= 229680 Integral file not found: evaluate integrals FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 2ND ORD PT ENERGY CV -0.001811 CU -0.015898 UV -0.002585 TOTAL -462.156965 ITN= 1 MaxIt= 64 E= -462.1366713855 DE=-4.62D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -462.1573176470 DE=-2.06D-02 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -462.1635978166 DE=-6.28D-03 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -462.1655363755 DE=-1.94D-03 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -462.1658001137 DE=-2.64D-04 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -462.1658531347 DE=-5.30D-05 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -462.1658708394 DE=-1.77D-05 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -462.1658763496 DE=-5.51D-06 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -462.1658783904 DE=-2.04D-06 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -462.1658791924 DE=-8.02D-07 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -462.1658795501 DE=-3.58D-07 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -462.1658796738 DE=-1.24D-07 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -462.1658797237 DE=-4.99D-08 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -462.1658797444 DE=-2.07D-08 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -462.1658797531 DE=-8.66D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -462.2766220 ( 1) 0.7911630 ( 3)-0.3678456 ( 2) 0.3045722 ( 10)-0.2233347 ( 4)-0.2133672 ( 16)-0.1282101 ( 12) 0.1044673 ( 5)-0.0893387 ( 20) 0.0698588 ( 19)-0.0527652 ( 17)-0.0502574 ( 7)-0.0433601 ( 18)-0.0388749 ( 13) 0.0283501 ( 11)-0.0223987 ( 9)-0.0153930 ( 6)-0.0074009 ( 14)-0.0069325 ( 8)-0.0038744 ( 15)-0.0028344 ( ( 2) EIGENVALUE -462.1658798 3.0135 eV ( 4) 0.5992224 ( 3)-0.4449744 ( 5)-0.3935839 ( 10) 0.3055441 ( 11) 0.2175717 ( 9) 0.1761591 ( 18) 0.1725088 ( 2) 0.1538268 ( 6) 0.1408770 ( 16)-0.1045844 ( 17)-0.0994588 ( 1)-0.0830343 ( 7)-0.0659132 ( 12) 0.0559303 ( 19)-0.0487262 ( 15) 0.0484914 ( 14)-0.0446812 ( 8)-0.0258105 ( 20) 0.0210100 ( 13) 0.0002032 ( Final one electron symbolic density matrix: 1 2 3 4 1 0.138047D+01 2 0.343917D-04 0.112636D+01 3 0.604849D-05 -0.423712D-04 0.103882D+01 4 -0.123953D-04 0.596100D-05 -0.277241D-04 0.454341D+00 MCSCF converged. Leave Link 510 at Fri Mar 23 10:26:53 2018, MaxMem= 31457280000 cpu: 1507.7 elap: 62.8 (Enter /apps/gaussian/g16-a03/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. Leave Link 701 at Fri Mar 23 10:26:57 2018, MaxMem= 31457280000 cpu: 2.7 elap: 0.1 (Enter /apps/gaussian/g16-a03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 23 10:26:57 2018, MaxMem= 31457280000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-a03/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 300000000 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 300000000 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Mar 23 10:26:57 2018, MaxMem= 31457280000 cpu: 13.7 elap: 0.6 (Enter /apps/gaussian/g16-a03/l716.exe) Dipole =-1.01155669D-01-1.44430110D-01-2.06299083D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003981202 0.002109185 -0.004497061 2 6 -0.003084280 -0.007585927 -0.001082667 3 6 0.017918972 0.005624087 -0.000803299 4 6 -0.010977157 -0.005731529 0.001223371 5 1 0.000878484 0.001584373 0.001995016 6 1 0.000195605 0.000856008 0.001334451 7 6 -0.001055970 0.000079808 0.000308627 8 1 -0.000188506 -0.000617139 0.000250763 9 1 0.000711444 0.000359233 -0.000495109 10 6 0.000432190 -0.000923245 -0.000110765 11 1 0.000377617 0.000287883 0.000258840 12 1 -0.000847154 0.000426457 0.000302627 13 6 0.000582799 0.000379791 0.000973916 14 1 0.000116759 -0.000309577 -0.000728627 15 1 -0.000546850 0.000833732 0.000307947 16 6 -0.000704108 0.001051207 -0.000589863 17 1 0.000180057 -0.000326193 0.000379250 18 1 0.000086569 0.000172631 0.000473845 19 6 -0.001689364 0.002541390 0.002561912 20 1 0.000804785 -0.000109773 -0.000076550 21 1 -0.000443915 -0.000713152 0.000223030 22 6 0.000279472 0.000817330 -0.000580460 23 1 -0.000431085 0.000633126 -0.000066243 24 1 -0.000028882 0.000639277 -0.000287414 25 6 0.002002809 -0.000475969 0.000531094 26 1 0.001040404 -0.000683764 0.000476314 27 1 0.000332551 0.000182355 -0.000070140 28 6 -0.001455138 -0.002027432 -0.002912138 29 1 -0.000376336 0.001049291 0.000226417 30 1 -0.000130571 -0.000123465 0.000472916 ------------------------------------------------------------------- Cartesian Forces: Max 0.017918972 RMS 0.002747748 Leave Link 716 at Fri Mar 23 10:26:57 2018, MaxMem= 31457280000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-a03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013883411 RMS 0.001326094 Search for a local minimum. Step number 13 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .13261D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 DE= -2.42D-03 DEPred=-3.00D-03 R= 8.07D-01 TightC=F SS= 1.41D+00 RLast= 6.81D-01 DXNew= 5.0454D+00 2.0445D+00 Trust test= 8.07D-01 RLast= 6.81D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00203 0.00363 0.00469 0.00536 0.00567 Eigenvalues --- 0.00832 0.01258 0.01329 0.01457 0.01735 Eigenvalues --- 0.02210 0.02874 0.03032 0.03180 0.03389 Eigenvalues --- 0.04112 0.04347 0.04358 0.04837 0.04842 Eigenvalues --- 0.04942 0.05203 0.05234 0.05731 0.05881 Eigenvalues --- 0.05987 0.06333 0.07202 0.07283 0.07823 Eigenvalues --- 0.07970 0.08101 0.08301 0.08732 0.09039 Eigenvalues --- 0.09174 0.09297 0.09384 0.09543 0.11075 Eigenvalues --- 0.11734 0.12098 0.12162 0.13285 0.14831 Eigenvalues --- 0.16718 0.17502 0.18598 0.18657 0.22167 Eigenvalues --- 0.22719 0.22806 0.23670 0.24707 0.25106 Eigenvalues --- 0.27026 0.27670 0.28047 0.28469 0.29566 Eigenvalues --- 0.29992 0.30529 0.31837 0.35041 0.35221 Eigenvalues --- 0.35260 0.35338 0.35349 0.35445 0.35459 Eigenvalues --- 0.35491 0.35515 0.35562 0.35615 0.35713 Eigenvalues --- 0.35779 0.35823 0.35980 0.36284 0.37013 Eigenvalues --- 0.37310 0.39884 0.52526 0.59825 RFO step: Lambda=-1.81440772D-03 EMin= 2.03178146D-03 Quartic linear search produced a step of 0.02287. Iteration 1 RMS(Cart)= 0.04874821 RMS(Int)= 0.00093567 Iteration 2 RMS(Cart)= 0.00145554 RMS(Int)= 0.00009602 Iteration 3 RMS(Cart)= 0.00000101 RMS(Int)= 0.00009602 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009602 ITry= 1 IFail=0 DXMaxC= 2.09D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77594 0.00482 0.00045 0.01120 0.01175 2.78768 R2 2.03633 -0.00037 -0.00000 -0.00178 -0.00179 2.03454 R3 2.86592 -0.00079 -0.00031 -0.00156 -0.00180 2.86412 R4 2.82625 -0.00649 0.00096 -0.00947 -0.00857 2.81768 R5 2.02663 0.00101 -0.00035 0.00449 0.00414 2.03077 R6 2.86294 -0.00056 -0.00057 -0.00441 -0.00503 2.85791 R7 2.72707 0.01388 -0.00009 0.03125 0.03116 2.75823 R8 2.86417 -0.00082 -0.00016 -0.00246 -0.00265 2.86152 R9 2.87789 -0.00107 -0.00045 -0.00303 -0.00346 2.87442 R10 2.06162 -0.00036 0.00003 -0.00135 -0.00132 2.06030 R11 2.04909 0.00049 0.00001 0.00190 0.00191 2.05100 R12 2.91817 -0.00077 0.00026 0.00097 0.00125 2.91943 R13 2.05032 0.00013 -0.00001 0.00037 0.00036 2.05068 R14 2.05176 -0.00013 -0.00001 -0.00062 -0.00063 2.05113 R15 2.91225 -0.00111 0.00006 -0.00011 -0.00000 2.91224 R16 2.05052 0.00031 -0.00002 0.00095 0.00093 2.05145 R17 2.05117 0.00001 0.00000 -0.00015 -0.00015 2.05102 R18 2.92828 -0.00038 -0.00009 0.00036 0.00032 2.92860 R19 2.04315 0.00003 0.00009 -0.00054 -0.00045 2.04270 R20 2.05537 0.00042 -0.00002 0.00032 0.00030 2.05567 R21 2.05359 0.00030 0.00007 -0.00024 -0.00017 2.05342 R22 2.05332 0.00047 0.00015 0.00218 0.00232 2.05564 R23 2.92499 -0.00054 0.00004 -0.00516 -0.00521 2.91979 R24 2.04979 -0.00029 0.00010 -0.00156 -0.00146 2.04833 R25 2.05065 0.00039 -0.00005 0.00161 0.00156 2.05221 R26 2.91264 -0.00206 0.00006 -0.00470 -0.00471 2.90793 R27 2.04894 0.00089 -0.00011 0.00251 0.00240 2.05135 R28 2.04964 -0.00030 0.00015 -0.00165 -0.00150 2.04814 R29 2.92293 -0.00128 -0.00004 -0.00605 -0.00612 2.91681 R30 2.05431 0.00032 -0.00007 0.00217 0.00210 2.05641 R31 2.05381 0.00021 0.00016 -0.00033 -0.00017 2.05364 A1 2.05500 0.00100 -0.00104 0.01301 0.01169 2.06670 A2 2.10548 -0.00052 -0.00017 0.00315 0.00265 2.10812 A3 2.05219 -0.00001 0.00095 0.00044 0.00102 2.05321 A4 2.05711 -0.00036 -0.00027 -0.00043 -0.00071 2.05640 A5 2.05828 0.00103 0.00045 -0.00886 -0.00885 2.04943 A6 2.06292 -0.00050 0.00161 0.00151 0.00318 2.06610 A7 2.12321 0.00136 -0.00066 0.00687 0.00625 2.12946 A8 2.00167 -0.00008 0.00030 -0.01008 -0.01019 1.99148 A9 2.14267 -0.00115 0.00010 0.00769 0.00781 2.15049 A10 2.12391 -0.00024 -0.00001 -0.00516 -0.00542 2.11850 A11 2.06812 -0.00145 0.00022 0.00006 -0.00005 2.06807 A12 2.08858 0.00170 0.00032 0.00717 0.00725 2.09583 A13 1.91081 -0.00010 0.00045 0.00055 0.00101 1.91181 A14 1.91475 0.00060 0.00000 0.00909 0.00918 1.92394 A15 1.94949 -0.00017 -0.00004 -0.00686 -0.00711 1.94238 A16 1.86983 0.00001 -0.00024 0.00034 0.00006 1.86990 A17 1.89907 0.00024 -0.00020 -0.00218 -0.00233 1.89674 A18 1.91808 -0.00056 0.00001 -0.00074 -0.00064 1.91744 A19 1.91172 0.00003 -0.00014 0.00085 0.00074 1.91246 A20 1.91052 -0.00007 0.00010 -0.00530 -0.00518 1.90535 A21 1.94815 -0.00079 -0.00012 -0.00477 -0.00500 1.94315 A22 1.87635 0.00002 -0.00006 0.00277 0.00269 1.87904 A23 1.91412 0.00058 0.00022 0.00574 0.00601 1.92013 A24 1.90154 0.00026 0.00001 0.00097 0.00095 1.90250 A25 1.91041 0.00007 0.00020 0.00403 0.00427 1.91468 A26 1.91937 0.00018 -0.00000 -0.00380 -0.00382 1.91555 A27 1.93499 -0.00047 -0.00034 -0.00098 -0.00143 1.93356 A28 1.88043 0.00001 -0.00006 0.00106 0.00101 1.88144 A29 1.90408 0.00038 0.00012 0.00603 0.00616 1.91024 A30 1.91366 -0.00014 0.00009 -0.00617 -0.00607 1.90759 A31 1.93296 0.00011 -0.00012 -0.00756 -0.00785 1.92511 A32 1.94182 -0.00008 0.00002 0.00882 0.00892 1.95074 A33 1.90833 0.00000 0.00023 -0.00175 -0.00153 1.90680 A34 1.91280 0.00015 0.00015 0.00573 0.00595 1.91875 A35 1.88660 -0.00011 0.00013 -0.00352 -0.00338 1.88322 A36 1.87971 -0.00008 -0.00042 -0.00194 -0.00237 1.87734 A37 1.93177 -0.00083 0.00046 -0.00393 -0.00337 1.92840 A38 1.89042 0.00045 -0.00024 0.00484 0.00467 1.89508 A39 1.96652 0.00065 -0.00020 -0.00183 -0.00228 1.96423 A40 1.87036 -0.00009 -0.00038 -0.00067 -0.00107 1.86928 A41 1.90376 0.00030 0.00017 0.00440 0.00465 1.90840 A42 1.89824 -0.00051 0.00016 -0.00279 -0.00256 1.89568 A43 1.89920 -0.00010 0.00036 0.00152 0.00198 1.90119 A44 1.91600 0.00085 -0.00022 0.00555 0.00536 1.92136 A45 1.93798 -0.00032 -0.00027 -0.01170 -0.01227 1.92571 A46 1.87511 0.00003 -0.00015 0.00301 0.00279 1.87790 A47 1.93324 -0.00020 0.00045 0.00085 0.00140 1.93464 A48 1.90126 -0.00023 -0.00016 0.00135 0.00126 1.90252 A49 1.91220 -0.00050 0.00006 -0.00151 -0.00137 1.91082 A50 1.92745 0.00004 0.00022 0.00631 0.00659 1.93404 A51 1.91269 0.00032 -0.00025 -0.00884 -0.00938 1.90331 A52 1.87702 0.00031 -0.00025 0.00526 0.00496 1.88198 A53 1.92109 0.00082 -0.00007 0.00348 0.00344 1.92453 A54 1.91316 -0.00100 0.00030 -0.00437 -0.00394 1.90921 A55 1.95428 -0.00012 -0.00008 -0.00527 -0.00550 1.94878 A56 1.89665 0.00061 0.00004 0.00870 0.00878 1.90544 A57 1.92830 -0.00018 0.00025 -0.00069 -0.00043 1.92787 A58 1.88671 0.00053 -0.00004 0.00448 0.00447 1.89118 A59 1.92806 -0.00055 0.00018 -0.00533 -0.00512 1.92295 A60 1.86696 -0.00025 -0.00038 -0.00131 -0.00170 1.86526 D1 1.05778 -0.00140 -0.00354 -0.11674 -0.12032 0.93745 D2 -2.16114 -0.00109 0.00030 -0.08555 -0.08547 -2.24662 D3 -2.48779 -0.00009 -0.00411 -0.07125 -0.07520 -2.56299 D4 0.57647 0.00022 -0.00026 -0.04006 -0.04034 0.53613 D5 -0.08860 -0.00017 0.00056 0.03292 0.03349 -0.05511 D6 -2.17144 -0.00116 0.00064 0.02491 0.02560 -2.14584 D7 2.06849 -0.00111 0.00092 0.02174 0.02268 2.09117 D8 2.64965 0.00136 -0.00041 0.08116 0.08067 2.73032 D9 0.56681 0.00038 -0.00034 0.07315 0.07278 0.63959 D10 -1.47645 0.00043 -0.00005 0.06997 0.06986 -1.40659 D11 0.44700 -0.00008 0.00383 0.01065 0.01448 0.46148 D12 -2.87873 0.00056 0.00189 0.03754 0.03933 -2.83940 D13 -2.21072 -0.00031 0.00008 0.02692 0.02701 -2.18371 D14 0.74673 0.00034 -0.00187 0.05381 0.05187 0.79860 D15 1.36290 -0.00043 0.00150 -0.04955 -0.04805 1.31484 D16 -2.87303 -0.00014 0.00147 -0.04352 -0.04198 -2.91500 D17 -0.74173 -0.00055 0.00147 -0.04275 -0.04124 -0.78296 D18 -1.29320 -0.00070 -0.00158 -0.03268 -0.03433 -1.32753 D19 0.75406 -0.00040 -0.00161 -0.02664 -0.02825 0.72581 D20 2.88536 -0.00082 -0.00162 -0.02587 -0.02751 2.85785 D21 0.07464 0.00127 -0.00121 0.07200 0.07084 0.14548 D22 -2.98874 0.00110 -0.00508 0.04077 0.03577 -2.95297 D23 -2.86780 0.00043 0.00089 0.04480 0.04560 -2.82219 D24 0.35201 0.00026 -0.00299 0.01356 0.01053 0.36254 D25 -0.84293 -0.00026 0.00081 -0.03434 -0.03346 -0.87639 D26 -2.97496 -0.00048 0.00069 -0.04248 -0.04172 -3.01668 D27 1.23419 -0.00033 0.00104 -0.04439 -0.04330 1.19089 D28 2.11222 0.00069 -0.00120 -0.00724 -0.00847 2.10375 D29 -0.01980 0.00047 -0.00133 -0.01538 -0.01674 -0.03654 D30 -2.09384 0.00062 -0.00097 -0.01729 -0.01832 -2.11216 D31 1.97645 0.00031 0.00072 0.04324 0.04389 2.02034 D32 -2.26109 -0.00001 0.00039 0.04308 0.04345 -2.21765 D33 -0.16043 0.00007 0.00031 0.04172 0.04196 -0.11847 D34 -1.24087 0.00052 0.00444 0.07323 0.07770 -1.16316 D35 0.80478 0.00021 0.00411 0.07307 0.07726 0.88204 D36 2.90544 0.00029 0.00402 0.07171 0.07578 2.98122 D37 2.98846 0.00007 0.00035 0.01848 0.01880 3.00726 D38 -1.24150 0.00007 0.00025 0.01923 0.01946 -1.22205 D39 0.86516 -0.00016 0.00026 0.01381 0.01402 0.87917 D40 0.87700 0.00015 -0.00005 0.02362 0.02358 0.90058 D41 2.93022 0.00015 -0.00015 0.02437 0.02423 2.95445 D42 -1.24630 -0.00008 -0.00015 0.01895 0.01879 -1.22751 D43 -1.16533 0.00032 0.00034 0.02489 0.02521 -1.14013 D44 0.88789 0.00032 0.00024 0.02564 0.02586 0.91375 D45 2.99455 0.00009 0.00025 0.02021 0.02042 3.01497 D46 -3.11286 -0.00011 -0.00144 -0.00825 -0.00969 -3.12255 D47 1.10770 -0.00027 -0.00150 -0.00971 -0.01120 1.09649 D48 -1.01152 0.00010 -0.00138 0.00124 -0.00013 -1.01165 D49 1.04841 -0.00003 -0.00133 -0.01009 -0.01141 1.03700 D50 -1.01422 -0.00018 -0.00138 -0.01155 -0.01292 -1.02714 D51 -3.13343 0.00019 -0.00127 -0.00060 -0.00185 -3.13529 D52 -1.00096 -0.00053 -0.00139 -0.01728 -0.01869 -1.01965 D53 -3.06359 -0.00069 -0.00144 -0.01874 -0.02020 -3.08379 D54 1.10038 -0.00032 -0.00133 -0.00779 -0.00913 1.09124 D55 0.98550 0.00018 0.00085 0.00903 0.00984 0.99534 D56 3.13440 0.00026 0.00090 0.01901 0.01988 -3.12890 D57 -1.10469 0.00018 0.00055 0.01784 0.01838 -1.08631 D58 3.09059 0.00021 0.00096 0.01732 0.01827 3.10886 D59 -1.04369 0.00029 0.00101 0.02730 0.02830 -1.01539 D60 1.00040 0.00021 0.00067 0.02613 0.02681 1.02721 D61 -1.13707 0.00036 0.00101 0.01856 0.01955 -1.11751 D62 1.01183 0.00044 0.00106 0.02854 0.02959 1.04142 D63 3.05593 0.00036 0.00072 0.02737 0.02809 3.08402 D64 -2.81374 -0.00003 -0.00120 -0.03319 -0.03435 -2.84809 D65 1.42186 -0.00049 -0.00109 -0.04086 -0.04197 1.37989 D66 -0.68152 -0.00056 -0.00056 -0.03865 -0.03914 -0.72067 D67 1.31690 0.00038 -0.00177 -0.03009 -0.03182 1.28508 D68 -0.73069 -0.00008 -0.00167 -0.03775 -0.03944 -0.77013 D69 -2.83407 -0.00015 -0.00114 -0.03555 -0.03662 -2.87069 D70 -0.71758 0.00060 -0.00151 -0.03016 -0.03167 -0.74925 D71 -2.76516 0.00015 -0.00141 -0.03783 -0.03929 -2.80446 D72 1.41464 0.00008 -0.00087 -0.03562 -0.03647 1.37817 D73 -0.94789 0.00075 0.00107 0.03970 0.04074 -0.90715 D74 -3.01228 0.00065 0.00120 0.03037 0.03149 -2.98079 D75 1.16160 0.00165 0.00086 0.03750 0.03829 1.19988 D76 1.16442 0.00027 0.00165 0.03432 0.03597 1.20038 D77 -0.89997 0.00017 0.00178 0.02499 0.02672 -0.87325 D78 -3.00928 0.00117 0.00144 0.03212 0.03351 -2.97577 D79 -3.05997 0.00004 0.00163 0.03931 0.04098 -3.01898 D80 1.15883 -0.00006 0.00176 0.02998 0.03174 1.19056 D81 -0.95048 0.00094 0.00142 0.03712 0.03853 -0.91195 D82 -0.75028 -0.00093 -0.00073 -0.03100 -0.03167 -0.78195 D83 1.33840 0.00010 -0.00075 -0.02051 -0.02124 1.31715 D84 -2.90750 -0.00020 -0.00113 -0.02243 -0.02353 -2.93103 D85 1.35381 -0.00082 -0.00086 -0.03629 -0.03715 1.31666 D86 -2.84070 0.00021 -0.00088 -0.02580 -0.02672 -2.86742 D87 -0.80341 -0.00010 -0.00126 -0.02771 -0.02901 -0.83242 D88 -2.86823 -0.00056 -0.00102 -0.03043 -0.03142 -2.89965 D89 -0.77955 0.00047 -0.00105 -0.01994 -0.02099 -0.80054 D90 1.25774 0.00017 -0.00143 -0.02185 -0.02328 1.23446 Item Value Threshold Converged? Maximum Force 0.013883 0.000450 NO RMS Force 0.001326 0.000300 NO Maximum Displacement 0.209487 0.001800 NO RMS Displacement 0.048682 0.001200 NO Predicted change in Energy=-1.028516D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Mar 23 10:26:57 2018, MaxMem= 31457280000 cpu: 1.2 elap: 0.1 (Enter /apps/gaussian/g16-a03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.269341 1.292801 -0.136314 2 6 0 1.629426 1.025803 0.681265 3 6 0 0.747116 -0.158686 0.476931 4 6 0 -0.672819 -0.021611 0.168050 5 1 0 -0.824834 1.889247 -0.914650 6 1 0 1.174380 1.937041 1.023939 7 6 0 2.876239 1.120621 -0.169407 8 1 0 2.604700 1.418395 -1.182459 9 1 0 3.540131 1.885073 0.221529 10 6 0 3.615930 -0.234166 -0.233510 11 1 0 4.424615 -0.173132 -0.954552 12 1 0 4.054718 -0.446875 0.736198 13 6 0 2.656712 -1.379292 -0.612394 14 1 0 3.198702 -2.319713 -0.630936 15 1 0 2.255434 -1.207991 -1.606188 16 6 0 1.488868 -1.476679 0.401698 17 1 0 0.832200 -2.291349 0.130498 18 1 0 1.911516 -1.706585 1.377323 19 6 0 -1.583211 -1.239445 0.209877 20 1 0 -1.316905 -1.940587 -0.576398 21 1 0 -1.434587 -1.750888 1.158372 22 6 0 -3.077037 -0.867051 0.079129 23 1 0 -3.678788 -1.706478 0.408005 24 1 0 -3.323597 -0.673776 -0.960683 25 6 0 -3.389577 0.389734 0.910244 26 1 0 -3.031908 0.250470 1.925647 27 1 0 -4.458117 0.565294 0.955942 28 6 0 -2.697459 1.607522 0.261871 29 1 0 -3.261566 1.890515 -0.624635 30 1 0 -2.724691 2.457998 0.937851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.023668 0.000000 3 C 2.559097 1.491053 0.000000 4 C 1.475179 2.580852 1.459593 0.000000 5 H 1.076634 3.052192 2.932840 2.201528 0.000000 6 H 2.780827 1.074638 2.207678 2.825067 2.785187 7 C 4.149286 1.512341 2.566621 3.743579 3.852806 8 H 4.014770 2.139803 2.948114 3.826176 3.472049 9 H 4.858997 2.144877 3.470319 4.624635 4.510415 10 C 5.119272 2.523992 2.956437 4.312748 4.969227 11 H 5.936295 3.453466 3.946309 5.221784 5.640188 12 H 5.668629 2.837929 3.330242 4.780507 5.656218 13 C 4.772905 2.917765 2.514571 3.679425 4.784963 14 H 5.767002 3.921349 3.450751 4.572562 5.829638 15 H 4.564923 3.257939 2.777670 3.623546 4.422573 16 C 3.945527 2.521970 1.514253 2.616239 4.291322 17 H 4.163387 3.455780 2.162293 2.723638 4.616869 18 H 4.626582 2.833728 2.136007 3.313649 5.066632 19 C 2.575001 3.959115 2.582592 1.521080 3.410045 20 H 3.263546 4.366011 2.923158 2.156738 3.876103 21 H 3.311730 4.162429 2.785551 2.133408 4.233178 22 C 2.824737 5.108449 3.909497 2.550086 3.695563 23 H 3.885537 5.976384 4.689247 3.454303 4.777416 24 H 2.960908 5.487895 4.347729 2.953977 3.579807 25 C 2.531050 5.064327 4.195325 2.846196 3.486643 26 H 2.905991 4.886477 4.067826 2.954399 3.952727 27 H 3.448273 6.111113 5.277125 3.910718 4.295662 28 C 1.515626 4.385912 3.876962 2.600393 2.229415 29 H 2.136512 5.135650 4.634890 3.314542 2.453930 30 H 2.151642 4.590790 4.371833 3.309265 2.713797 6 7 8 9 10 6 H 0.000000 7 C 2.233146 0.000000 8 H 2.680112 1.090265 0.000000 9 H 2.498668 1.085343 1.750429 0.000000 10 C 3.500926 1.544895 2.157325 2.168867 0.000000 11 H 4.351010 2.165114 2.428373 2.530156 1.085172 12 H 3.749960 2.160087 3.043523 2.442881 1.085409 13 C 3.984088 2.548332 2.855649 3.483093 1.541092 14 H 4.995643 3.486100 3.824980 4.303894 2.163685 15 H 4.239984 2.805739 2.683177 3.815500 2.164146 16 C 3.484189 2.999488 3.483689 3.942274 2.543958 17 H 4.335275 3.988682 4.315996 4.978321 3.480468 18 H 3.734201 3.363949 4.098596 4.109532 2.769083 19 C 4.284515 5.059690 5.151826 6.000949 5.313967 20 H 4.878891 5.207600 5.198948 6.234033 5.230899 21 H 4.519468 5.347128 5.642666 6.232632 5.453943 22 C 5.179782 6.281250 6.252759 7.168080 6.730088 23 H 6.099823 7.162002 7.195598 8.065160 7.469414 24 H 5.566586 6.502610 6.290553 7.419979 6.991356 25 C 4.820455 6.400023 6.431866 7.122585 7.125626 26 H 4.620655 6.328714 6.541844 6.983383 7.006467 27 H 5.797529 7.440940 7.428589 8.139604 8.200254 28 C 3.959857 5.611522 5.498613 6.243892 6.595157 29 H 4.732608 6.202630 5.911611 6.854131 7.208828 30 H 3.934662 5.863874 5.829142 6.331616 6.987368 11 12 13 14 15 11 H 0.000000 12 H 1.752254 0.000000 13 C 2.167343 2.154651 0.000000 14 H 2.493071 2.471709 1.085582 0.000000 15 H 2.490163 3.050163 1.085355 1.754080 0.000000 16 C 3.486727 2.784955 1.549751 2.168080 2.165969 17 H 4.309249 3.762125 2.170849 2.486145 2.493059 18 H 3.755633 2.567338 2.149747 2.462900 3.044374 19 C 6.211835 5.717642 4.321184 4.973996 4.246678 20 H 6.019298 5.727864 4.013226 4.531823 3.789297 21 H 6.425263 5.657840 4.473525 4.999255 4.642605 22 C 7.604262 7.174275 5.797971 6.480687 5.602836 23 H 8.358998 7.842285 6.425482 6.982501 6.286529 24 H 7.764372 7.574327 6.031845 6.734851 5.641599 25 C 8.053315 7.493180 6.481164 7.288467 6.383675 26 H 8.004669 7.219512 6.438802 7.208499 6.523569 27 H 9.115821 8.575614 7.540683 8.334766 7.401407 28 C 7.441395 7.073714 6.192943 7.140378 5.995657 29 H 7.965229 7.800210 6.761494 7.711104 6.403239 30 H 7.849625 7.378303 6.788782 7.770084 6.686797 16 17 18 19 20 16 C 0.000000 17 H 1.080948 0.000000 18 H 1.087811 1.749699 0.000000 19 C 3.087190 2.635718 3.714064 0.000000 20 H 3.007365 2.289408 3.780805 1.086622 0.000000 21 H 3.032216 2.546948 3.353552 1.087799 1.749075 22 C 4.617703 4.160937 5.222623 1.545085 2.163390 23 H 5.172766 4.557202 5.673718 2.156112 2.569503 24 H 5.065624 4.591064 5.825751 2.172357 2.404017 25 C 5.247984 5.061582 5.719642 2.531343 3.454920 26 H 5.073744 4.961323 5.344919 2.694891 3.741950 27 H 6.312169 6.068709 6.775783 3.475455 4.300549 28 C 5.201652 5.260889 5.785343 3.057691 3.898423 29 H 5.912527 5.900605 6.611183 3.648279 4.296671 30 H 5.789925 5.988288 6.247504 3.937514 4.860284 21 22 23 24 25 21 H 0.000000 22 C 2.154896 0.000000 23 H 2.366741 1.083929 0.000000 24 H 3.036268 1.085982 1.750983 0.000000 25 C 2.909608 1.538813 2.174855 2.153085 0.000000 26 H 2.673121 2.158824 2.559558 3.044703 1.085525 27 H 3.814107 2.174350 2.463441 2.548703 1.083830 28 C 3.698308 2.510177 3.459330 2.662895 1.543510 29 H 4.447110 2.851930 3.765473 2.586961 2.150484 30 H 4.407689 3.452174 4.305102 3.710947 2.172683 26 27 28 29 30 26 H 0.000000 27 H 1.753144 0.000000 28 C 2.172924 2.160531 0.000000 29 H 3.040795 2.384569 1.088207 0.000000 30 H 2.437890 2.566597 1.086738 1.746892 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 RotChk: IX=2 Diff= 4.21D-03 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 -1.368321 1.180458 -0.445831 2 6 0 1.460506 1.198319 0.621872 3 6 0 0.704511 -0.065833 0.390293 4 6 0 -0.689675 -0.065458 -0.041745 5 1 0 -0.910755 1.789489 -1.206656 6 1 0 0.900667 2.075685 0.889557 7 6 0 2.763802 1.377139 -0.124198 8 1 0 2.556820 1.617736 -1.167246 9 1 0 3.322923 2.209514 0.291139 10 6 0 3.620072 0.092256 -0.073420 11 1 0 4.480161 0.202483 -0.725874 12 1 0 3.989499 -0.050119 0.937206 13 6 0 2.799547 -1.145013 -0.486782 14 1 0 3.419988 -2.033558 -0.423297 15 1 0 2.473007 -1.041274 -1.516639 16 6 0 1.560630 -1.314250 0.428734 17 1 0 1.002582 -2.192233 0.135174 18 1 0 1.915004 -1.474997 1.444566 19 6 0 -1.492087 -1.357612 -0.029280 20 1 0 -1.099053 -2.056493 -0.762653 21 1 0 -1.383097 -1.823887 0.947456 22 6 0 -2.995353 -1.123979 -0.299274 23 1 0 -3.548974 -2.002960 0.010241 24 1 0 -3.166225 -0.986026 -1.362819 25 6 0 -3.485981 0.125351 0.453324 26 1 0 -3.207358 0.050298 1.499795 27 1 0 -4.565573 0.206412 0.402345 28 6 0 -2.847428 1.379062 -0.181406 29 1 0 -3.354518 1.582850 -1.122429 30 1 0 -3.006439 2.244450 0.456418 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1365777 0.5050607 0.4330918 Leave Link 202 at Fri Mar 23 10:26:57 2018, MaxMem= 31457280000 cpu: 0.2 elap: 0.0 (Enter /apps/gaussian/g16-a03/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 144 symmetry adapted cartesian basis functions of A symmetry. There are 144 symmetry adapted basis functions of A symmetry. 144 basis functions, 234 primitive gaussians, 144 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 693.9788555913 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Fri Mar 23 10:26:58 2018, MaxMem= 31457280000 cpu: 1.1 elap: 0.1 (Enter /apps/gaussian/g16-a03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 6.23D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Leave Link 302 at Fri Mar 23 10:26:58 2018, MaxMem= 31457280000 cpu: 2.6 elap: 0.1 (Enter /apps/gaussian/g16-a03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 23 10:26:58 2018, MaxMem= 31457280000 cpu: 0.6 elap: 0.0 (Enter /apps/gaussian/g16-a03/l401.exe) Initial guess from the checkpoint file: "CAS_S1_opt.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999998 -0.001839 -0.000226 -0.000169 Ang= -0.21 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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. Harris En= -463.180742067911 Leave Link 401 at Fri Mar 23 10:26:58 2018, MaxMem= 31457280000 cpu: 7.6 elap: 0.3 (Enter /apps/gaussian/g16-a03/l405.exe) Truncation Level= 99999 a= 2 b= 0 c= 2 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 4 no. active ELECTRONS (N)= 4 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 BOTTOM WEIGHT= 6 TOP WEIGHT= 14 Configuration 1 Symmetry 1 1100 Configuration 2 Symmetry 1 1ab0 Configuration 3 Symmetry 1 1010 Configuration 4 Symmetry 1 a1b0 Configuration 5 Symmetry 1 1a0b Configuration 6 Symmetry 1 ab10 Configuration 7 Symmetry 1 10ab Configuration 8 Symmetry 1 a10b Configuration 9 Symmetry 1 0110 Configuration 10 Symmetry 1 abab Configuration 11 Symmetry 1 1001 Configuration 12 Symmetry 1 aabb Configuration 13 Symmetry 1 01ab Configuration 14 Symmetry 1 ab01 Configuration 15 Symmetry 1 a01b Configuration 16 Symmetry 1 0101 Configuration 17 Symmetry 1 0a1b Configuration 18 Symmetry 1 a0b1 Configuration 19 Symmetry 1 0ab1 Configuration 20 Symmetry 1 0011 NO OF BASIS FUNCTIONS = 20 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 20 TERTIARY SPACE = 20 NO. OF ORBITALS = 4 NO. OF ELECTRONS = 4 NO. OF WEIGHTS = 9 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 3693 LenMCI= 1527. Leave Link 405 at Fri Mar 23 10:27:15 2018, MaxMem= 31457280000 cpu: 404.4 elap: 16.9 (Enter /apps/gaussian/g16-a03/l510.exe) Enter MCSCF program. NBasis= 144 NCore= 43 NVal= 4 NVirt= 97 IFrame=0 Acc= 1.00D-08. Memory needed for Incore Integrals: 60912900 Integrals KEPT IN MEMORY IBUJAK length= 229680 Integral file not found: evaluate integrals FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 2ND ORD PT ENERGY CV -0.000362 CU -0.002937 UV -0.000513 TOTAL -462.165048 ITN= 1 MaxIt= 64 E= -462.1612359665 DE=-4.62D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -462.1660275109 DE=-4.79D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -462.1666787479 DE=-6.51D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -462.1667952832 DE=-1.17D-04 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -462.1668254294 DE=-3.01D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -462.1668355025 DE=-1.01D-05 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -462.1668392033 DE=-3.70D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -462.1668406043 DE=-1.40D-06 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -462.1668411443 DE=-5.40D-07 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -462.1668413540 DE=-2.10D-07 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -462.1668414358 DE=-8.18D-08 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -462.1668414678 DE=-3.20D-08 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -462.1668414804 DE=-1.26D-08 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -462.1668414853 DE=-4.94D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -462.2789033 ( 1) 0.7930473 ( 3)-0.3781376 ( 4)-0.3226308 ( 10) 0.2331484 ( 2)-0.1504517 ( 16)-0.1330792 ( 12)-0.1036782 ( 17) 0.0734511 ( 20) 0.0720620 ( 5) 0.0637054 ( 18)-0.0434469 ( 11)-0.0268099 ( 19) 0.0259717 ( 13) 0.0158451 ( 9) 0.0129511 ( 6) 0.0113517 ( 7)-0.0081914 ( 15)-0.0013128 ( 14)-0.0005137 ( 8)-0.0003736 ( ( 2) EIGENVALUE -462.1668415 3.0494 eV ( 4) 0.6155807 ( 3)-0.4762921 ( 5) 0.3920996 ( 10)-0.3495163 ( 18) 0.1878493 ( 11) 0.1752067 ( 16)-0.1191296 ( 9) 0.0981962 ( 17) 0.0886749 ( 2)-0.0835384 ( 1) 0.0619443 ( 20) 0.0574087 ( 6)-0.0543256 ( 7)-0.0405308 ( 19) 0.0274573 ( 12) 0.0196024 ( 14) 0.0188681 ( 15) 0.0163882 ( 8)-0.0121550 ( 13) 0.0020208 ( Final one electron symbolic density matrix: 1 2 3 4 1 0.138800D+01 2 0.573997D-06 0.110872D+01 3 -0.243599D-05 -0.122060D-06 0.104790D+01 4 0.594651D-06 0.323814D-06 -0.223197D-07 0.455379D+00 MCSCF converged. Leave Link 510 at Fri Mar 23 10:28:17 2018, MaxMem= 31457280000 cpu: 1408.3 elap: 58.7 (Enter /apps/gaussian/g16-a03/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. Leave Link 701 at Fri Mar 23 10:28:22 2018, MaxMem= 31457280000 cpu: 2.8 elap: 0.1 (Enter /apps/gaussian/g16-a03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 23 10:28:22 2018, MaxMem= 31457280000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-a03/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 300000000 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 300000000 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Mar 23 10:28:22 2018, MaxMem= 31457280000 cpu: 13.4 elap: 0.6 (Enter /apps/gaussian/g16-a03/l716.exe) Dipole =-1.07954289D-01-1.24912029D-01-2.08200858D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003851111 0.004784872 -0.003147666 2 6 -0.003223120 -0.001077965 0.000001196 3 6 -0.001396385 0.003015457 -0.002657858 4 6 0.006288066 -0.006619078 0.002517557 5 1 0.000647898 -0.000159172 0.000704951 6 1 0.001230401 -0.000265021 0.001280361 7 6 0.000741249 0.000465549 -0.000725415 8 1 -0.000243290 -0.000295555 -0.000308232 9 1 -0.000303516 -0.000106609 -0.000235258 10 6 0.000079482 -0.000402021 0.000311169 11 1 0.000030411 -0.000143798 0.000223954 12 1 -0.000301291 0.000009778 0.000291754 13 6 0.000418560 0.000310878 -0.000354158 14 1 -0.000220354 0.000077214 -0.000247210 15 1 -0.000173897 0.000367034 -0.000090414 16 6 -0.000553839 -0.000006562 0.001379476 17 1 -0.000379693 -0.000056674 -0.000322444 18 1 -0.000090367 0.000101360 0.000624262 19 6 0.000207867 0.000361685 0.000273665 20 1 0.000188473 -0.000448185 0.000006289 21 1 0.000007815 -0.000046752 -0.000286838 22 6 -0.000199675 0.000073866 -0.000025350 23 1 -0.000538221 -0.000021963 -0.000132020 24 1 0.000297524 0.000126146 0.000258627 25 6 0.000660903 0.000065828 -0.000099360 26 1 0.000325555 -0.000036415 -0.000263268 27 1 -0.000327295 -0.000401476 0.000333233 28 6 0.000198292 -0.000494515 0.000080972 29 1 0.000454404 0.000183362 0.000371386 30 1 0.000025154 0.000638733 0.000236639 ------------------------------------------------------------------- Cartesian Forces: Max 0.006619078 RMS 0.001414773 Leave Link 716 at Fri Mar 23 10:28:22 2018, MaxMem= 31457280000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-a03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004932006 RMS 0.000634582 Search for a local minimum. Step number 14 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .63458D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 13 14 DE= -9.62D-04 DEPred=-1.03D-03 R= 9.35D-01 TightC=F SS= 1.41D+00 RLast= 3.78D-01 DXNew= 5.0454D+00 1.1338D+00 Trust test= 9.35D-01 RLast= 3.78D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00272 0.00370 0.00472 0.00496 0.00575 Eigenvalues --- 0.00822 0.01247 0.01289 0.01401 0.01718 Eigenvalues --- 0.01962 0.02839 0.03062 0.03163 0.03464 Eigenvalues --- 0.04127 0.04368 0.04379 0.04850 0.04859 Eigenvalues --- 0.04960 0.05219 0.05267 0.05741 0.05927 Eigenvalues --- 0.06031 0.06310 0.07153 0.07268 0.07726 Eigenvalues --- 0.07951 0.08052 0.08156 0.08630 0.08973 Eigenvalues --- 0.09099 0.09197 0.09319 0.09477 0.10979 Eigenvalues --- 0.11690 0.12025 0.12131 0.13226 0.14967 Eigenvalues --- 0.16569 0.17444 0.18355 0.18586 0.22081 Eigenvalues --- 0.22728 0.22803 0.23668 0.24430 0.25080 Eigenvalues --- 0.27165 0.27648 0.28039 0.28501 0.29615 Eigenvalues --- 0.29951 0.30471 0.31768 0.35043 0.35186 Eigenvalues --- 0.35278 0.35337 0.35349 0.35447 0.35458 Eigenvalues --- 0.35490 0.35515 0.35565 0.35621 0.35732 Eigenvalues --- 0.35774 0.35836 0.35990 0.36291 0.37009 Eigenvalues --- 0.37374 0.42482 0.52920 0.62672 RFO step: Lambda=-5.50749535D-04 EMin= 2.72472276D-03 Quartic linear search produced a step of 0.08220. Iteration 1 RMS(Cart)= 0.03174736 RMS(Int)= 0.00045364 Iteration 2 RMS(Cart)= 0.00076912 RMS(Int)= 0.00005894 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00005894 ITry= 1 IFail=0 DXMaxC= 1.41D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78768 0.00493 0.00097 0.01252 0.01349 2.80118 R2 2.03454 -0.00033 -0.00015 -0.00104 -0.00118 2.03336 R3 2.86412 -0.00092 -0.00015 -0.00087 -0.00100 2.86312 R4 2.81768 -0.00191 -0.00070 -0.00607 -0.00673 2.81095 R5 2.03077 -0.00034 0.00034 -0.00008 0.00026 2.03103 R6 2.85791 0.00071 -0.00041 -0.00069 -0.00114 2.85677 R7 2.75823 -0.00463 0.00256 -0.00624 -0.00368 2.75455 R8 2.86152 -0.00106 -0.00022 -0.00336 -0.00351 2.85802 R9 2.87442 -0.00040 -0.00028 0.00051 0.00023 2.87466 R10 2.06030 0.00027 -0.00011 0.00083 0.00072 2.06103 R11 2.05100 -0.00035 0.00016 -0.00086 -0.00070 2.05030 R12 2.91943 0.00017 0.00010 0.00035 0.00039 2.91981 R13 2.05068 -0.00013 0.00003 -0.00044 -0.00041 2.05027 R14 2.05113 0.00014 -0.00005 0.00045 0.00040 2.05153 R15 2.91224 -0.00057 -0.00000 -0.00325 -0.00329 2.90895 R16 2.05145 -0.00017 0.00008 -0.00044 -0.00036 2.05109 R17 2.05102 0.00021 -0.00001 0.00070 0.00069 2.05171 R18 2.92860 0.00005 0.00003 0.00083 0.00089 2.92950 R19 2.04270 0.00035 -0.00004 0.00013 0.00009 2.04279 R20 2.05567 0.00050 0.00002 0.00172 0.00175 2.05741 R21 2.05342 0.00033 -0.00001 0.00015 0.00013 2.05355 R22 2.05564 -0.00023 0.00019 -0.00099 -0.00080 2.05484 R23 2.91979 0.00038 -0.00043 -0.00093 -0.00137 2.91842 R24 2.04833 0.00028 -0.00012 -0.00017 -0.00029 2.04804 R25 2.05221 -0.00029 0.00013 -0.00026 -0.00013 2.05208 R26 2.90793 0.00010 -0.00039 -0.00073 -0.00115 2.90679 R27 2.05135 -0.00013 0.00020 0.00034 0.00054 2.05188 R28 2.04814 0.00027 -0.00012 -0.00035 -0.00047 2.04767 R29 2.91681 0.00044 -0.00050 0.00169 0.00119 2.91800 R30 2.05641 -0.00049 0.00017 -0.00063 -0.00046 2.05596 R31 2.05364 0.00065 -0.00001 0.00068 0.00066 2.05430 A1 2.06670 -0.00017 0.00096 0.00715 0.00794 2.07463 A2 2.10812 -0.00068 0.00022 -0.00450 -0.00445 2.10367 A3 2.05321 0.00104 0.00008 0.00619 0.00609 2.05930 A4 2.05640 0.00088 -0.00006 0.00775 0.00771 2.06411 A5 2.04943 -0.00058 -0.00073 -0.00539 -0.00621 2.04322 A6 2.06610 -0.00012 0.00026 0.00239 0.00269 2.06878 A7 2.12946 0.00114 0.00051 0.00633 0.00655 2.13601 A8 1.99148 0.00089 -0.00084 0.00028 -0.00079 1.99069 A9 2.15049 -0.00195 0.00064 -0.00065 -0.00033 2.15015 A10 2.11850 -0.00034 -0.00045 -0.00256 -0.00303 2.11546 A11 2.06807 -0.00002 -0.00000 -0.00348 -0.00356 2.06451 A12 2.09583 0.00035 0.00060 0.00540 0.00596 2.10179 A13 1.91181 0.00011 0.00008 0.00402 0.00414 1.91595 A14 1.92394 -0.00007 0.00075 0.00120 0.00203 1.92597 A15 1.94238 -0.00014 -0.00058 -0.00904 -0.00985 1.93253 A16 1.86990 0.00005 0.00001 0.00188 0.00184 1.87174 A17 1.89674 0.00008 -0.00019 0.00229 0.00217 1.89892 A18 1.91744 -0.00002 -0.00005 0.00013 0.00012 1.91756 A19 1.91246 0.00004 0.00006 0.00313 0.00326 1.91572 A20 1.90535 0.00009 -0.00043 0.00102 0.00062 1.90597 A21 1.94315 -0.00019 -0.00041 -0.00898 -0.00957 1.93358 A22 1.87904 0.00002 0.00022 0.00261 0.00279 1.88183 A23 1.92013 -0.00004 0.00049 0.00124 0.00181 1.92195 A24 1.90250 0.00010 0.00008 0.00135 0.00144 1.90394 A25 1.91468 0.00021 0.00035 0.00325 0.00363 1.91831 A26 1.91555 -0.00011 -0.00031 -0.00244 -0.00274 1.91281 A27 1.93356 -0.00016 -0.00012 -0.00440 -0.00462 1.92894 A28 1.88144 -0.00000 0.00008 0.00120 0.00127 1.88271 A29 1.91024 -0.00010 0.00051 0.00211 0.00266 1.91291 A30 1.90759 0.00017 -0.00050 0.00044 -0.00006 1.90753 A31 1.92511 -0.00035 -0.00065 -0.00498 -0.00562 1.91950 A32 1.95074 -0.00008 0.00073 -0.00161 -0.00089 1.94985 A33 1.90680 -0.00006 -0.00013 0.00014 0.00002 1.90682 A34 1.91875 0.00003 0.00049 -0.00043 0.00004 1.91879 A35 1.88322 0.00045 -0.00028 0.00570 0.00542 1.88865 A36 1.87734 0.00004 -0.00020 0.00164 0.00144 1.87878 A37 1.92840 0.00015 -0.00028 0.00071 0.00048 1.92888 A38 1.89508 -0.00002 0.00038 0.00392 0.00430 1.89938 A39 1.96423 -0.00016 -0.00019 -0.00357 -0.00382 1.96041 A40 1.86928 -0.00018 -0.00009 -0.00074 -0.00084 1.86845 A41 1.90840 0.00028 0.00038 0.00308 0.00348 1.91188 A42 1.89568 -0.00009 -0.00021 -0.00336 -0.00355 1.89213 A43 1.90119 -0.00008 0.00016 0.00367 0.00386 1.90505 A44 1.92136 0.00026 0.00044 -0.00050 -0.00002 1.92134 A45 1.92571 -0.00002 -0.00101 -0.00667 -0.00781 1.91790 A46 1.87790 -0.00001 0.00023 0.00137 0.00157 1.87947 A47 1.93464 -0.00001 0.00011 0.00113 0.00131 1.93595 A48 1.90252 -0.00013 0.00010 0.00120 0.00131 1.90382 A49 1.91082 -0.00038 -0.00011 -0.00326 -0.00338 1.90744 A50 1.93404 -0.00030 0.00054 0.00173 0.00232 1.93636 A51 1.90331 0.00073 -0.00077 -0.00124 -0.00213 1.90118 A52 1.88198 0.00013 0.00041 0.00162 0.00202 1.88400 A53 1.92453 0.00004 0.00028 -0.00309 -0.00278 1.92175 A54 1.90921 -0.00024 -0.00032 0.00424 0.00394 1.91315 A55 1.94878 -0.00010 -0.00045 -0.00489 -0.00536 1.94341 A56 1.90544 -0.00016 0.00072 0.00064 0.00135 1.90679 A57 1.92787 -0.00002 -0.00004 -0.00000 -0.00002 1.92785 A58 1.89118 0.00022 0.00037 0.00311 0.00348 1.89467 A59 1.92295 0.00020 -0.00042 0.00077 0.00034 1.92329 A60 1.86526 -0.00015 -0.00014 0.00069 0.00055 1.86581 D1 0.93745 -0.00014 -0.00989 0.01242 0.00248 0.93993 D2 -2.24662 -0.00038 -0.00703 -0.00485 -0.01190 -2.25851 D3 -2.56299 0.00068 -0.00618 0.04145 0.03526 -2.52773 D4 0.53613 0.00043 -0.00332 0.02417 0.02088 0.55701 D5 -0.05511 -0.00038 0.00275 -0.01798 -0.01522 -0.07033 D6 -2.14584 -0.00049 0.00210 -0.01920 -0.01708 -2.16292 D7 2.09117 -0.00021 0.00186 -0.02043 -0.01854 2.07262 D8 2.73032 0.00019 0.00663 0.01104 0.01766 2.74798 D9 0.63959 0.00008 0.00598 0.00982 0.01581 0.65539 D10 -1.40659 0.00037 0.00574 0.00860 0.01434 -1.39225 D11 0.46148 0.00038 0.00119 -0.01480 -0.01366 0.44782 D12 -2.83940 0.00075 0.00323 0.02515 0.02840 -2.81100 D13 -2.18371 0.00005 0.00222 -0.02529 -0.02314 -2.20685 D14 0.79860 0.00042 0.00426 0.01466 0.01892 0.81752 D15 1.31484 0.00002 -0.00395 -0.02609 -0.03008 1.28476 D16 -2.91500 0.00011 -0.00345 -0.02067 -0.02411 -2.93911 D17 -0.78296 -0.00005 -0.00339 -0.02582 -0.02922 -0.81218 D18 -1.32753 -0.00060 -0.00282 -0.03818 -0.04104 -1.36857 D19 0.72581 -0.00051 -0.00232 -0.03276 -0.03506 0.69075 D20 2.85785 -0.00067 -0.00226 -0.03791 -0.04018 2.81767 D21 0.14548 0.00025 0.00582 0.00918 0.01504 0.16051 D22 -2.95297 0.00051 0.00294 0.02695 0.02995 -2.92302 D23 -2.82219 -0.00045 0.00375 -0.03460 -0.03092 -2.85311 D24 0.36254 -0.00019 0.00087 -0.01684 -0.01600 0.34654 D25 -0.87639 -0.00053 -0.00275 -0.00381 -0.00651 -0.88290 D26 -3.01668 -0.00027 -0.00343 0.00140 -0.00198 -3.01866 D27 1.19089 -0.00023 -0.00356 0.00027 -0.00323 1.18766 D28 2.10375 0.00017 -0.00070 0.03741 0.03664 2.14039 D29 -0.03654 0.00043 -0.00138 0.04262 0.04118 0.00463 D30 -2.11216 0.00047 -0.00151 0.04149 0.03993 -2.07223 D31 2.02034 0.00019 0.00361 -0.00600 -0.00238 2.01796 D32 -2.21765 0.00005 0.00357 -0.00416 -0.00056 -2.21821 D33 -0.11847 -0.00017 0.00345 -0.00797 -0.00452 -0.12299 D34 -1.16316 -0.00006 0.00639 -0.02324 -0.01686 -1.18003 D35 0.88204 -0.00021 0.00635 -0.02140 -0.01505 0.86699 D36 2.98122 -0.00043 0.00623 -0.02521 -0.01900 2.96221 D37 3.00726 0.00013 0.00155 0.02704 0.02855 3.03581 D38 -1.22205 0.00023 0.00160 0.03261 0.03420 -1.18785 D39 0.87917 0.00029 0.00115 0.02929 0.03039 0.90956 D40 0.90058 0.00004 0.00194 0.02621 0.02815 0.92872 D41 2.95445 0.00014 0.00199 0.03177 0.03379 2.98825 D42 -1.22751 0.00019 0.00154 0.02845 0.02998 -1.19753 D43 -1.14013 -0.00006 0.00207 0.02256 0.02460 -1.11552 D44 0.91375 0.00004 0.00213 0.02812 0.03025 0.94400 D45 3.01497 0.00010 0.00168 0.02480 0.02644 3.04141 D46 -3.12255 -0.00018 -0.00080 -0.02399 -0.02475 3.13589 D47 1.09649 -0.00023 -0.00092 -0.02594 -0.02683 1.06966 D48 -1.01165 -0.00027 -0.00001 -0.02205 -0.02203 -1.03368 D49 1.03700 -0.00007 -0.00094 -0.02279 -0.02371 1.01329 D50 -1.02714 -0.00013 -0.00106 -0.02474 -0.02580 -1.05294 D51 -3.13529 -0.00017 -0.00015 -0.02086 -0.02099 3.12691 D52 -1.01965 -0.00013 -0.00154 -0.02748 -0.02903 -1.04868 D53 -3.08379 -0.00018 -0.00166 -0.02943 -0.03111 -3.11491 D54 1.09124 -0.00023 -0.00075 -0.02555 -0.02631 1.06494 D55 0.99534 0.00008 0.00081 0.00767 0.00848 1.00383 D56 -3.12890 -0.00023 0.00163 0.00194 0.00357 -3.12533 D57 -1.08631 0.00008 0.00151 0.00693 0.00844 -1.07787 D58 3.10886 0.00017 0.00150 0.01029 0.01179 3.12065 D59 -1.01539 -0.00015 0.00233 0.00456 0.00688 -1.00851 D60 1.02721 0.00017 0.00220 0.00954 0.01174 1.03895 D61 -1.11751 0.00020 0.00161 0.01323 0.01485 -1.10267 D62 1.04142 -0.00011 0.00243 0.00750 0.00994 1.05136 D63 3.08402 0.00020 0.00231 0.01248 0.01480 3.09882 D64 -2.84809 0.00027 -0.00282 -0.00882 -0.01161 -2.85969 D65 1.37989 0.00018 -0.00345 -0.01238 -0.01581 1.36408 D66 -0.72067 0.00019 -0.00322 -0.00927 -0.01244 -0.73311 D67 1.28508 -0.00003 -0.00262 -0.00950 -0.01210 1.27298 D68 -0.77013 -0.00011 -0.00324 -0.01306 -0.01630 -0.78643 D69 -2.87069 -0.00010 -0.00301 -0.00995 -0.01294 -2.88362 D70 -0.74925 0.00009 -0.00260 -0.00843 -0.01102 -0.76027 D71 -2.80446 0.00000 -0.00323 -0.01198 -0.01522 -2.81968 D72 1.37817 0.00001 -0.00300 -0.00888 -0.01186 1.36631 D73 -0.90715 0.00032 0.00335 0.02518 0.02854 -0.87861 D74 -2.98079 0.00057 0.00259 0.02417 0.02676 -2.95403 D75 1.19988 0.00058 0.00315 0.01863 0.02179 1.22168 D76 1.20038 0.00020 0.00296 0.02610 0.02906 1.22945 D77 -0.87325 0.00045 0.00220 0.02509 0.02728 -0.84597 D78 -2.97577 0.00046 0.00276 0.01956 0.02232 -2.95345 D79 -3.01898 0.00009 0.00337 0.02919 0.03259 -2.98640 D80 1.19056 0.00035 0.00261 0.02818 0.03080 1.22137 D81 -0.91195 0.00036 0.00317 0.02265 0.02584 -0.88611 D82 -0.78195 0.00005 -0.00260 -0.00220 -0.00475 -0.78670 D83 1.31715 -0.00006 -0.00175 -0.00238 -0.00411 1.31304 D84 -2.93103 -0.00000 -0.00193 0.00067 -0.00124 -2.93227 D85 1.31666 0.00007 -0.00305 -0.00889 -0.01192 1.30474 D86 -2.86742 -0.00004 -0.00220 -0.00908 -0.01128 -2.87870 D87 -0.83242 0.00002 -0.00238 -0.00603 -0.00841 -0.84083 D88 -2.89965 0.00011 -0.00258 -0.00617 -0.00872 -2.90836 D89 -0.80054 -0.00000 -0.00173 -0.00636 -0.00808 -0.80862 D90 1.23446 0.00006 -0.00191 -0.00330 -0.00521 1.22925 Item Value Threshold Converged? Maximum Force 0.004932 0.000450 NO RMS Force 0.000635 0.000300 NO Maximum Displacement 0.140641 0.001800 NO RMS Displacement 0.031745 0.001200 NO Predicted change in Energy=-2.911102D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Mar 23 10:28:22 2018, MaxMem= 31457280000 cpu: 1.1 elap: 0.1 (Enter /apps/gaussian/g16-a03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.285254 1.290846 -0.174214 2 6 0 1.616860 1.026300 0.652571 3 6 0 0.741013 -0.155123 0.429499 4 6 0 -0.679083 -0.028054 0.126338 5 1 0 -0.853371 1.895921 -0.952132 6 1 0 1.164261 1.936969 1.000395 7 6 0 2.874404 1.117628 -0.181456 8 1 0 2.618452 1.387706 -1.206668 9 1 0 3.526317 1.895157 0.202755 10 6 0 3.621303 -0.234890 -0.194518 11 1 0 4.460255 -0.184053 -0.880597 12 1 0 4.014823 -0.435095 0.797265 13 6 0 2.673879 -1.378231 -0.600417 14 1 0 3.213830 -2.319730 -0.610565 15 1 0 2.296336 -1.199842 -1.602627 16 6 0 1.482189 -1.472757 0.386563 17 1 0 0.832058 -2.288343 0.102478 18 1 0 1.877093 -1.694941 1.376530 19 6 0 -1.591222 -1.244013 0.185541 20 1 0 -1.340388 -1.947097 -0.604177 21 1 0 -1.431863 -1.756494 1.131242 22 6 0 -3.084284 -0.862868 0.082847 23 1 0 -3.688477 -1.700658 0.410909 24 1 0 -3.345234 -0.652366 -0.950012 25 6 0 -3.365688 0.385081 0.936960 26 1 0 -2.962369 0.235754 1.933965 27 1 0 -4.431245 0.558326 1.030366 28 6 0 -2.697965 1.608273 0.271895 29 1 0 -3.290591 1.898558 -0.593089 30 1 0 -2.699791 2.454248 0.954599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.029162 0.000000 3 C 2.561455 1.487491 0.000000 4 C 1.482320 2.580686 1.457644 0.000000 5 H 1.076008 3.071376 2.942404 2.212499 0.000000 6 H 2.792365 1.074776 2.209504 2.832526 2.808004 7 C 4.163269 1.511740 2.558225 3.746277 3.885355 8 H 4.039092 2.142562 2.929529 3.828188 3.518043 9 H 4.864001 2.145523 3.465974 4.624929 4.529396 10 C 5.138344 2.515144 2.948191 4.317296 5.013685 11 H 5.973707 3.449703 3.943342 5.239375 5.706665 12 H 5.658044 2.811910 3.306277 4.759053 5.673917 13 C 4.793783 2.910162 2.508524 3.686938 4.825481 14 H 5.785190 3.916854 3.447040 4.577071 5.867751 15 H 4.590390 3.240882 2.764056 3.635316 4.464027 16 C 3.951040 2.516781 1.512397 2.612658 4.312184 17 H 4.167753 3.450417 2.160060 2.719012 4.632595 18 H 4.617377 2.827895 2.135084 3.297807 5.076651 19 C 2.578479 3.957807 2.585444 1.521204 3.420221 20 H 3.266831 4.377879 2.934601 2.157244 3.889349 21 H 3.318432 4.155452 2.788946 2.136355 4.244435 22 C 2.817991 5.098460 3.905633 2.546330 3.695818 23 H 3.881617 5.970034 4.691419 3.454713 4.778189 24 H 2.936231 5.478008 4.341396 2.942220 3.564148 25 C 2.526524 5.031683 4.173048 2.836483 3.487556 26 H 2.893156 4.820402 4.016371 2.924124 3.941266 27 H 3.447443 6.077936 5.255693 3.903822 4.303562 28 C 1.515099 4.370506 3.867942 2.602813 2.232378 29 H 2.136855 5.137663 4.638656 3.324061 2.463526 30 H 2.151427 4.556724 4.350135 3.306221 2.712308 6 7 8 9 10 6 H 0.000000 7 C 2.234430 0.000000 8 H 2.699535 1.090648 0.000000 9 H 2.493448 1.084970 1.751627 0.000000 10 C 3.490249 1.545099 2.159392 2.168859 0.000000 11 H 4.347463 2.167509 2.443151 2.523689 1.084956 12 H 3.713980 2.160879 3.047655 2.454008 1.085621 13 C 3.978957 2.538710 2.832141 3.476609 1.539350 14 H 4.991534 3.480628 3.801960 4.304000 2.164645 15 H 4.230473 2.779309 2.637413 3.788308 2.160890 16 C 3.479094 2.995163 3.465795 3.943995 2.538854 17 H 4.332421 3.981511 4.291667 4.977023 3.476314 18 H 3.720265 3.366377 4.089650 4.121467 2.764455 19 C 4.286645 5.064963 5.156118 6.003656 5.322893 20 H 4.892226 5.228355 5.211173 6.252908 5.264774 21 H 4.516486 5.341131 5.635323 6.227374 5.441268 22 C 5.170214 6.284758 6.264913 7.163876 6.740636 23 H 6.093348 7.166941 7.206380 8.063899 7.479833 24 H 5.553763 6.512100 6.308195 7.418689 7.019807 25 C 4.788823 6.381710 6.435087 7.093597 7.105114 26 H 4.560127 6.270615 6.506622 6.917640 6.935176 27 H 5.762920 7.426563 7.442475 8.111402 8.183707 28 C 3.944052 5.612268 5.522598 6.231273 6.599086 29 H 4.731425 6.227878 5.962738 6.863207 7.244635 30 H 3.898791 5.843699 5.838861 6.296210 6.964780 11 12 13 14 15 11 H 0.000000 12 H 1.754038 0.000000 13 C 2.166957 2.154334 0.000000 14 H 2.487490 2.485040 1.085390 0.000000 15 H 2.497139 3.049184 1.085719 1.755031 0.000000 16 C 3.483580 2.767609 1.550223 2.170302 2.166610 17 H 4.307932 3.747966 2.171329 2.486414 2.497264 18 H 3.748350 2.548069 2.154877 2.475030 3.048978 19 C 6.235426 5.697043 4.338990 4.987934 4.279323 20 H 6.068953 5.738334 4.054375 4.569442 3.844613 21 H 6.421613 5.614626 4.472007 4.993355 4.656540 22 C 7.636038 7.147776 5.821416 6.501501 5.648490 23 H 8.388678 7.816122 6.450296 7.004892 6.334282 24 H 7.819833 7.567736 6.072793 6.776183 5.705519 25 C 8.054366 7.427257 6.476818 7.280172 6.404685 26 H 7.949423 7.100939 6.387122 7.151962 6.497876 27 H 9.124784 8.507485 7.542712 8.332049 7.435331 28 C 7.468653 7.036540 6.207805 7.152431 6.028464 29 H 8.030912 7.794107 6.805315 7.752533 6.467844 30 H 7.848237 7.311573 6.781025 7.759608 6.697243 16 17 18 19 20 16 C 0.000000 17 H 1.080997 0.000000 18 H 1.088737 1.751408 0.000000 19 C 3.088461 2.640040 3.694726 0.000000 20 H 3.028779 2.309834 3.786682 1.086692 0.000000 21 H 3.021051 2.542943 3.318605 1.087374 1.748249 22 C 4.617021 4.167745 5.194345 1.544361 2.165347 23 H 5.175743 4.568998 5.648719 2.158192 2.569953 24 H 5.075775 4.608029 5.811408 2.171655 2.411501 25 C 5.220767 5.046249 5.657426 2.523352 3.451955 26 H 5.006751 4.911526 5.240105 2.669595 3.719922 27 H 6.285577 6.055317 6.707620 3.468124 4.301427 28 C 5.194187 5.260550 5.750008 3.060698 3.905275 29 H 5.924940 5.916941 6.595271 3.656484 4.311899 30 H 5.764806 5.974298 6.192064 3.936688 4.863085 21 22 23 24 25 21 H 0.000000 22 C 2.151324 0.000000 23 H 2.369453 1.083774 0.000000 24 H 3.035079 1.085912 1.751811 0.000000 25 C 2.892018 1.538205 2.175138 2.153457 0.000000 26 H 2.637397 2.156031 2.568389 3.041819 1.085810 27 H 3.790100 2.175291 2.457323 2.562634 1.083582 28 C 3.696370 2.508291 3.456800 2.650001 1.544139 29 H 4.448325 2.850426 3.757750 2.576352 2.153440 30 H 4.401044 3.451238 4.305385 3.700701 2.173749 26 27 28 29 30 26 H 0.000000 27 H 1.754463 0.000000 28 C 2.171680 2.163777 0.000000 29 H 3.042803 2.394352 1.087966 0.000000 30 H 2.439226 2.568696 1.087089 1.747334 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 RotChk: IX=2 Diff= 2.72D-03 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 -1.380489 1.177411 -0.475579 2 6 0 1.451084 1.196474 0.600365 3 6 0 0.702856 -0.064218 0.348487 4 6 0 -0.691299 -0.072936 -0.076932 5 1 0 -0.936581 1.795383 -1.236402 6 1 0 0.893325 2.073098 0.875280 7 6 0 2.763574 1.374753 -0.128294 8 1 0 2.575062 1.590750 -1.180588 9 1 0 3.310373 2.218142 0.280198 10 6 0 3.622493 0.094238 -0.028930 11 1 0 4.510200 0.199318 -0.643800 12 1 0 3.944422 -0.040938 0.999010 13 6 0 2.815777 -1.140278 -0.470264 14 1 0 3.433647 -2.029905 -0.400471 15 1 0 2.512487 -1.025707 -1.506447 16 6 0 1.555677 -1.311390 0.416337 17 1 0 1.005254 -2.189567 0.109103 18 1 0 1.881030 -1.468379 1.443395 19 6 0 -1.497017 -1.362946 -0.049481 20 1 0 -1.119122 -2.063831 -0.788977 21 1 0 -1.376612 -1.831208 0.924487 22 6 0 -3.002833 -1.119306 -0.290747 23 1 0 -3.558763 -1.997516 0.016265 24 1 0 -3.190514 -0.963292 -1.348878 25 6 0 -3.463570 0.123221 0.490227 26 1 0 -3.136749 0.039724 1.522312 27 1 0 -4.544159 0.203665 0.487681 28 6 0 -2.848594 1.380887 -0.161268 29 1 0 -3.386876 1.591762 -1.082925 30 1 0 -2.982383 2.243041 0.487233 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1431887 0.5052600 0.4332866 Leave Link 202 at Fri Mar 23 10:28:22 2018, MaxMem= 31457280000 cpu: 0.2 elap: 0.0 (Enter /apps/gaussian/g16-a03/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 144 symmetry adapted cartesian basis functions of A symmetry. There are 144 symmetry adapted basis functions of A symmetry. 144 basis functions, 234 primitive gaussians, 144 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 694.3281796502 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Fri Mar 23 10:28:23 2018, MaxMem= 31457280000 cpu: 1.2 elap: 0.1 (Enter /apps/gaussian/g16-a03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 6.20D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Leave Link 302 at Fri Mar 23 10:28:23 2018, MaxMem= 31457280000 cpu: 2.8 elap: 0.1 (Enter /apps/gaussian/g16-a03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 23 10:28:23 2018, MaxMem= 31457280000 cpu: 0.7 elap: 0.1 (Enter /apps/gaussian/g16-a03/l401.exe) Initial guess from the checkpoint file: "CAS_S1_opt.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000342 -0.000094 -0.000177 Ang= -0.05 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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. Harris En= -463.180591845026 Leave Link 401 at Fri Mar 23 10:28:24 2018, MaxMem= 31457280000 cpu: 7.9 elap: 0.4 (Enter /apps/gaussian/g16-a03/l405.exe) Truncation Level= 99999 a= 2 b= 0 c= 2 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 4 no. active ELECTRONS (N)= 4 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 BOTTOM WEIGHT= 6 TOP WEIGHT= 14 Configuration 1 Symmetry 1 1100 Configuration 2 Symmetry 1 1ab0 Configuration 3 Symmetry 1 1010 Configuration 4 Symmetry 1 a1b0 Configuration 5 Symmetry 1 1a0b Configuration 6 Symmetry 1 ab10 Configuration 7 Symmetry 1 10ab Configuration 8 Symmetry 1 a10b Configuration 9 Symmetry 1 0110 Configuration 10 Symmetry 1 abab Configuration 11 Symmetry 1 1001 Configuration 12 Symmetry 1 aabb Configuration 13 Symmetry 1 01ab Configuration 14 Symmetry 1 ab01 Configuration 15 Symmetry 1 a01b Configuration 16 Symmetry 1 0101 Configuration 17 Symmetry 1 0a1b Configuration 18 Symmetry 1 a0b1 Configuration 19 Symmetry 1 0ab1 Configuration 20 Symmetry 1 0011 NO OF BASIS FUNCTIONS = 20 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 20 TERTIARY SPACE = 20 NO. OF ORBITALS = 4 NO. OF ELECTRONS = 4 NO. OF WEIGHTS = 9 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 3693 LenMCI= 1527. Leave Link 405 at Fri Mar 23 10:28:46 2018, MaxMem= 31457280000 cpu: 534.1 elap: 22.3 (Enter /apps/gaussian/g16-a03/l510.exe) Enter MCSCF program. NBasis= 144 NCore= 43 NVal= 4 NVirt= 97 IFrame=0 Acc= 1.00D-08. Memory needed for Incore Integrals: 60912900 Integrals KEPT IN MEMORY IBUJAK length= 229680 Integral file not found: evaluate integrals FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 2ND ORD PT ENERGY CV -0.000063 CU -0.001548 UV -0.000094 TOTAL -462.166495 ITN= 1 MaxIt= 64 E= -462.1647899120 DE=-4.62D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -462.1669563432 DE=-2.17D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -462.1671720431 DE=-2.16D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -462.1672002066 DE=-2.82D-05 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -462.1672054903 DE=-5.28D-06 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -462.1672068821 DE=-1.39D-06 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -462.1672073364 DE=-4.54D-07 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -462.1672075006 DE=-1.64D-07 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -462.1672075627 DE=-6.21D-08 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -462.1672075866 DE=-2.40D-08 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -462.1672075960 DE=-9.37D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -462.2786045 ( 1) 0.8053895 ( 3)-0.3892726 ( 4)-0.3043198 ( 10) 0.2297712 ( 16)-0.1348299 ( 12)-0.1024729 ( 2) 0.0812857 ( 20) 0.0735476 ( 5) 0.0731322 ( 17) 0.0710393 ( 18)-0.0432294 ( 11)-0.0256248 ( 7) 0.0170491 ( 19)-0.0153799 ( 13)-0.0099381 ( 6)-0.0090397 ( 9) 0.0082192 ( 15) 0.0033722 ( 14)-0.0024157 ( 8)-0.0001520 ( ( 2) EIGENVALUE -462.1672076 3.0313 eV ( 4) 0.6208136 ( 3)-0.4762718 ( 5) 0.3947395 ( 10)-0.3422557 ( 18) 0.1882427 ( 11) 0.1833287 ( 16)-0.1186395 ( 9) 0.1109634 ( 17) 0.0908814 ( 2) 0.0578845 ( 20) 0.0531297 ( 6) 0.0477711 ( 1) 0.0428540 ( 19)-0.0168962 ( 14)-0.0145984 ( 15)-0.0128369 ( 7) 0.0110880 ( 12) 0.0033017 ( 8) 0.0028811 ( 13) 0.0027577 ( Final one electron symbolic density matrix: 1 2 3 4 1 0.138381D+01 2 0.173620D-04 0.111466D+01 3 -0.144413D-06 -0.182315D-04 0.104711D+01 4 0.532766D-05 -0.256871D-05 0.121201D-04 0.454415D+00 MCSCF converged. Leave Link 510 at Fri Mar 23 10:29:33 2018, MaxMem= 31457280000 cpu: 1055.8 elap: 44.0 (Enter /apps/gaussian/g16-a03/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. Leave Link 701 at Fri Mar 23 10:29:37 2018, MaxMem= 31457280000 cpu: 2.6 elap: 0.1 (Enter /apps/gaussian/g16-a03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 23 10:29:37 2018, MaxMem= 31457280000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-a03/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 300000000 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 300000000 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Mar 23 10:29:38 2018, MaxMem= 31457280000 cpu: 13.5 elap: 0.6 (Enter /apps/gaussian/g16-a03/l716.exe) Dipole =-1.05353364D-01-1.19959026D-01-1.82112274D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002285154 0.000354893 -0.001603108 2 6 -0.003031599 0.000509078 -0.000497567 3 6 -0.001246426 0.002365864 -0.001209127 4 6 0.002689586 -0.001248645 0.001020892 5 1 0.001048101 -0.000347241 0.000672373 6 1 0.000818311 -0.000617064 0.000979557 7 6 0.001903913 0.000431996 0.000233435 8 1 -0.000088829 -0.000496716 0.000102067 9 1 -0.000302935 0.000174669 -0.000122680 10 6 0.000080421 0.000194729 -0.000575736 11 1 0.000129942 -0.000014312 0.000109190 12 1 -0.000091106 0.000210896 -0.000054549 13 6 0.000488224 -0.000687798 0.000325149 14 1 -0.000199561 -0.000054133 -0.000099136 15 1 -0.000168011 -0.000096578 0.000149328 16 6 -0.000516230 -0.000666231 0.000402219 17 1 -0.000394431 -0.000180344 -0.000279723 18 1 0.000092079 0.000014021 -0.000245697 19 6 0.000383300 -0.000072379 0.000207228 20 1 0.000164420 -0.000346848 -0.000178198 21 1 0.000437431 -0.000041182 0.000020968 22 6 0.000046980 0.000236569 -0.000260356 23 1 -0.000297392 -0.000221056 -0.000082137 24 1 0.000062372 -0.000018096 0.000274872 25 6 0.000459604 0.000614077 -0.000238708 26 1 -0.000216714 0.000169881 -0.000238495 27 1 -0.000367056 -0.000096643 0.000269240 28 6 0.000214287 -0.000631128 0.000425461 29 1 0.000181048 0.000058521 0.000352730 30 1 0.000005424 0.000501202 0.000140509 ------------------------------------------------------------------- Cartesian Forces: Max 0.003031599 RMS 0.000742214 Leave Link 716 at Fri Mar 23 10:29:38 2018, MaxMem= 31457280000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-a03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002719164 RMS 0.000368675 Search for a local minimum. Step number 15 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .36868D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 DE= -3.66D-04 DEPred=-2.91D-04 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 2.13D-01 DXNew= 5.0454D+00 6.3805D-01 Trust test= 1.26D+00 RLast= 2.13D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00271 0.00363 0.00410 0.00518 0.00606 Eigenvalues --- 0.00814 0.01032 0.01284 0.01413 0.01677 Eigenvalues --- 0.01792 0.02868 0.03073 0.03158 0.03484 Eigenvalues --- 0.04163 0.04416 0.04569 0.04872 0.04878 Eigenvalues --- 0.05006 0.05232 0.05290 0.05751 0.05960 Eigenvalues --- 0.06131 0.06334 0.07136 0.07316 0.07698 Eigenvalues --- 0.07903 0.07995 0.08098 0.08535 0.08965 Eigenvalues --- 0.09024 0.09221 0.09267 0.09430 0.10939 Eigenvalues --- 0.11739 0.11990 0.12078 0.13259 0.14961 Eigenvalues --- 0.16453 0.17324 0.18402 0.18773 0.22168 Eigenvalues --- 0.22741 0.22868 0.23742 0.24363 0.25057 Eigenvalues --- 0.27251 0.27662 0.28026 0.28658 0.29664 Eigenvalues --- 0.30124 0.30762 0.31363 0.35054 0.35248 Eigenvalues --- 0.35297 0.35337 0.35416 0.35448 0.35460 Eigenvalues --- 0.35494 0.35516 0.35569 0.35628 0.35692 Eigenvalues --- 0.35790 0.35842 0.35988 0.36331 0.36843 Eigenvalues --- 0.37197 0.44991 0.51920 0.62607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 RFO step: Lambda=-3.10730163D-04. NNeg= 0 NGDIIS= 2 SimSw= 2.50D-01 Rises=F DC= -3.66D-04 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1460438731D-01 NUsed= 2 OKEnD=T EnDIS=F InvSVX: RCond= 9.66D-03 Info= 0 Equed=N FErr= 3.98D-15 BErr= 0.00D+00 DidBck=F Rises=F RFO-DIIS coefs: 1.77379 -0.77379 Iteration 1 RMS(Cart)= 0.02419360 RMS(Int)= 0.00029168 Iteration 2 RMS(Cart)= 0.00051932 RMS(Int)= 0.00010935 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00010935 ITry= 1 IFail=0 DXMaxC= 1.00D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80118 0.00037 0.01044 -0.00338 0.00711 2.80829 R2 2.03336 -0.00026 -0.00091 -0.00059 -0.00151 2.03185 R3 2.86312 -0.00035 -0.00077 -0.00052 -0.00123 2.86189 R4 2.81095 -0.00066 -0.00521 -0.00378 -0.00888 2.80207 R5 2.03103 -0.00055 0.00020 -0.00174 -0.00153 2.02950 R6 2.85677 0.00134 -0.00088 0.00278 0.00187 2.85864 R7 2.75455 -0.00272 -0.00285 -0.00162 -0.00447 2.75008 R8 2.85802 0.00047 -0.00271 0.00392 0.00130 2.85932 R9 2.87466 -0.00036 0.00018 -0.00195 -0.00174 2.87292 R10 2.06103 -0.00020 0.00056 -0.00098 -0.00042 2.06060 R11 2.05030 -0.00010 -0.00055 -0.00005 -0.00059 2.04971 R12 2.91981 0.00036 0.00030 0.00134 0.00155 2.92136 R13 2.05027 0.00003 -0.00032 0.00024 -0.00008 2.05019 R14 2.05153 -0.00012 0.00031 -0.00059 -0.00028 2.05125 R15 2.90895 0.00060 -0.00255 0.00464 0.00199 2.91094 R16 2.05109 -0.00005 -0.00028 -0.00001 -0.00029 2.05080 R17 2.05171 -0.00010 0.00053 -0.00054 -0.00001 2.05170 R18 2.92950 0.00003 0.00069 0.00090 0.00163 2.93112 R19 2.04279 0.00045 0.00007 0.00078 0.00085 2.04364 R20 2.05741 -0.00019 0.00135 -0.00138 -0.00002 2.05739 R21 2.05355 0.00039 0.00010 0.00068 0.00079 2.05433 R22 2.05484 0.00010 -0.00062 0.00059 -0.00003 2.05481 R23 2.91842 0.00064 -0.00106 0.00236 0.00126 2.91968 R24 2.04804 0.00031 -0.00023 0.00046 0.00023 2.04826 R25 2.05208 -0.00028 -0.00010 -0.00031 -0.00042 2.05166 R26 2.90679 0.00054 -0.00089 0.00306 0.00209 2.90887 R27 2.05188 -0.00032 0.00042 -0.00065 -0.00024 2.05165 R28 2.04767 0.00037 -0.00036 0.00067 0.00031 2.04798 R29 2.91800 -0.00029 0.00092 -0.00180 -0.00088 2.91712 R30 2.05596 -0.00036 -0.00035 -0.00046 -0.00081 2.05515 R31 2.05430 0.00048 0.00051 0.00047 0.00098 2.05528 A1 2.07463 -0.00104 0.00614 -0.00438 0.00124 2.07588 A2 2.10367 0.00022 -0.00345 0.00428 0.00051 2.10418 A3 2.05930 0.00097 0.00471 0.00615 0.01040 2.06971 A4 2.06411 0.00034 0.00597 0.00368 0.00946 2.07357 A5 2.04322 -0.00037 -0.00480 0.00124 -0.00364 2.03958 A6 2.06878 0.00029 0.00208 0.00461 0.00657 2.07535 A7 2.13601 0.00112 0.00506 0.00245 0.00688 2.14288 A8 1.99069 0.00056 -0.00061 0.00224 0.00130 1.99198 A9 2.15015 -0.00164 -0.00026 -0.00321 -0.00414 2.14601 A10 2.11546 0.00020 -0.00235 0.00079 -0.00160 2.11386 A11 2.06451 0.00023 -0.00275 0.00090 -0.00186 2.06266 A12 2.10179 -0.00043 0.00461 -0.00154 0.00302 2.10482 A13 1.91595 -0.00009 0.00320 -0.00193 0.00128 1.91723 A14 1.92597 -0.00007 0.00157 0.00072 0.00239 1.92835 A15 1.93253 0.00007 -0.00762 0.00132 -0.00654 1.92599 A16 1.87174 0.00008 0.00143 0.00066 0.00205 1.87379 A17 1.89892 -0.00022 0.00168 -0.00515 -0.00336 1.89556 A18 1.91756 0.00022 0.00009 0.00425 0.00437 1.92192 A19 1.91572 0.00001 0.00252 0.00000 0.00259 1.91831 A20 1.90597 -0.00019 0.00048 -0.00417 -0.00367 1.90230 A21 1.93358 0.00012 -0.00740 0.00557 -0.00201 1.93157 A22 1.88183 -0.00001 0.00216 -0.00198 0.00015 1.88199 A23 1.92195 0.00005 0.00140 0.00070 0.00219 1.92413 A24 1.90394 0.00001 0.00112 -0.00039 0.00073 1.90467 A25 1.91831 0.00031 0.00281 0.00124 0.00406 1.92238 A26 1.91281 -0.00002 -0.00212 0.00012 -0.00197 1.91084 A27 1.92894 -0.00007 -0.00358 0.00521 0.00154 1.93048 A28 1.88271 -0.00004 0.00098 -0.00183 -0.00085 1.88186 A29 1.91291 -0.00005 0.00206 -0.00067 0.00142 1.91433 A30 1.90753 -0.00012 -0.00005 -0.00428 -0.00433 1.90320 A31 1.91950 0.00003 -0.00435 0.00449 0.00020 1.91969 A32 1.94985 -0.00002 -0.00069 -0.00068 -0.00140 1.94846 A33 1.90682 0.00000 0.00002 0.00067 0.00068 1.90750 A34 1.91879 0.00004 0.00003 0.00038 0.00035 1.91914 A35 1.88865 -0.00015 0.00420 -0.00533 -0.00111 1.88754 A36 1.87878 0.00010 0.00111 0.00018 0.00130 1.88007 A37 1.92888 0.00019 0.00037 0.00102 0.00143 1.93031 A38 1.89938 -0.00015 0.00332 -0.00241 0.00090 1.90028 A39 1.96041 -0.00046 -0.00295 -0.00257 -0.00558 1.95483 A40 1.86845 -0.00017 -0.00065 0.00006 -0.00060 1.86785 A41 1.91188 0.00022 0.00269 0.00056 0.00326 1.91514 A42 1.89213 0.00039 -0.00275 0.00350 0.00078 1.89291 A43 1.90505 -0.00005 0.00299 -0.00035 0.00269 1.90774 A44 1.92134 0.00003 -0.00001 -0.00048 -0.00044 1.92090 A45 1.91790 0.00014 -0.00605 0.00277 -0.00347 1.91443 A46 1.87947 -0.00003 0.00122 -0.00129 -0.00011 1.87936 A47 1.93595 0.00001 0.00101 0.00015 0.00124 1.93719 A48 1.90382 -0.00011 0.00101 -0.00089 0.00015 1.90397 A49 1.90744 -0.00006 -0.00261 0.00162 -0.00102 1.90642 A50 1.93636 0.00004 0.00180 0.00057 0.00242 1.93879 A51 1.90118 0.00010 -0.00165 0.00040 -0.00134 1.89985 A52 1.88400 -0.00008 0.00156 -0.00212 -0.00056 1.88344 A53 1.92175 -0.00003 -0.00215 -0.00091 -0.00305 1.91871 A54 1.91315 0.00003 0.00305 0.00042 0.00348 1.91663 A55 1.94341 -0.00017 -0.00415 0.00055 -0.00354 1.93987 A56 1.90679 -0.00005 0.00105 -0.00064 0.00036 1.90715 A57 1.92785 0.00010 -0.00002 0.00230 0.00229 1.93015 A58 1.89467 0.00010 0.00270 -0.00220 0.00051 1.89518 A59 1.92329 0.00014 0.00027 0.00079 0.00100 1.92430 A60 1.86581 -0.00013 0.00042 -0.00096 -0.00053 1.86527 D1 0.93993 -0.00037 0.00192 -0.02948 -0.02753 0.91240 D2 -2.25851 -0.00043 -0.00920 -0.02651 -0.03561 -2.29412 D3 -2.52773 0.00035 0.02728 -0.00739 0.01984 -2.50789 D4 0.55701 0.00028 0.01616 -0.00441 0.01176 0.56877 D5 -0.07033 -0.00018 -0.01178 -0.00550 -0.01729 -0.08762 D6 -2.16292 -0.00017 -0.01322 -0.00270 -0.01595 -2.17886 D7 2.07262 -0.00004 -0.01435 -0.00249 -0.01686 2.05576 D8 2.74798 0.00016 0.01367 0.01449 0.02825 2.77623 D9 0.65539 0.00017 0.01223 0.01729 0.02960 0.68499 D10 -1.39225 0.00030 0.01110 0.01750 0.02868 -1.36357 D11 0.44782 0.00025 -0.01057 0.00855 -0.00218 0.44564 D12 -2.81100 0.00046 0.02197 0.02194 0.04401 -2.76699 D13 -2.20685 -0.00040 -0.01791 -0.01287 -0.03100 -2.23785 D14 0.81752 -0.00019 0.01464 0.00052 0.01518 0.83270 D15 1.28476 0.00005 -0.02328 -0.00639 -0.02973 1.25502 D16 -2.93911 0.00005 -0.01865 -0.00632 -0.02498 -2.96409 D17 -0.81218 0.00033 -0.02261 0.00043 -0.02226 -0.83444 D18 -1.36857 -0.00061 -0.03176 -0.02759 -0.05941 -1.42798 D19 0.69075 -0.00061 -0.02713 -0.02752 -0.05466 0.63609 D20 2.81767 -0.00033 -0.03109 -0.02078 -0.05194 2.76574 D21 0.16051 0.00030 0.01163 0.02220 0.03387 0.19439 D22 -2.92302 0.00034 0.02318 0.01907 0.04231 -2.88071 D23 -2.85311 -0.00010 -0.02392 0.00716 -0.01682 -2.86993 D24 0.34654 -0.00006 -0.01238 0.00404 -0.00839 0.33815 D25 -0.88290 -0.00014 -0.00504 0.00723 0.00224 -0.88066 D26 -3.01866 -0.00019 -0.00153 0.00406 0.00261 -3.01605 D27 1.18766 -0.00030 -0.00250 0.00382 0.00142 1.18908 D28 2.14039 0.00028 0.02835 0.02119 0.04936 2.18975 D29 0.00463 0.00023 0.03186 0.01801 0.04973 0.05437 D30 -2.07223 0.00012 0.03089 0.01777 0.04854 -2.02369 D31 2.01796 0.00004 -0.00184 0.01071 0.00888 2.02684 D32 -2.21821 -0.00016 -0.00043 0.00993 0.00952 -2.20869 D33 -0.12299 -0.00006 -0.00350 0.01107 0.00758 -0.11541 D34 -1.18003 -0.00001 -0.01305 0.01374 0.00069 -1.17934 D35 0.86699 -0.00020 -0.01164 0.01296 0.00133 0.86832 D36 2.96221 -0.00011 -0.01471 0.01410 -0.00061 2.96160 D37 3.03581 -0.00005 0.02209 -0.00532 0.01675 3.05257 D38 -1.18785 -0.00016 0.02646 -0.01019 0.01628 -1.17157 D39 0.90956 -0.00020 0.02351 -0.00987 0.01359 0.92315 D40 0.92872 0.00016 0.02178 -0.00044 0.02133 0.95006 D41 2.98825 0.00004 0.02615 -0.00531 0.02085 3.00910 D42 -1.19753 0.00001 0.02320 -0.00499 0.01817 -1.17936 D43 -1.11552 0.00006 0.01904 -0.00066 0.01834 -1.09719 D44 0.94400 -0.00005 0.02341 -0.00553 0.01786 0.96186 D45 3.04141 -0.00009 0.02046 -0.00522 0.01518 3.05659 D46 3.13589 0.00008 -0.01915 0.01451 -0.00460 3.13128 D47 1.06966 -0.00003 -0.02076 0.01593 -0.00480 1.06485 D48 -1.03368 0.00017 -0.01704 0.01786 0.00087 -1.03282 D49 1.01329 -0.00004 -0.01835 0.01034 -0.00800 1.00529 D50 -1.05294 -0.00016 -0.01996 0.01175 -0.00820 -1.06114 D51 3.12691 0.00004 -0.01624 0.01368 -0.00253 3.12438 D52 -1.04868 -0.00007 -0.02246 0.01256 -0.00992 -1.05860 D53 -3.11491 -0.00019 -0.02408 0.01398 -0.01012 -3.12503 D54 1.06494 0.00002 -0.02036 0.01591 -0.00445 1.06049 D55 1.00383 -0.00029 0.00656 -0.01764 -0.01106 0.99277 D56 -3.12533 -0.00028 0.00277 -0.01521 -0.01245 -3.13778 D57 -1.07787 -0.00022 0.00653 -0.01786 -0.01134 -1.08921 D58 3.12065 0.00001 0.00912 -0.01319 -0.00405 3.11660 D59 -1.00851 0.00002 0.00532 -0.01076 -0.00544 -1.01395 D60 1.03895 0.00008 0.00909 -0.01340 -0.00433 1.03462 D61 -1.10267 -0.00014 0.01149 -0.01832 -0.00680 -1.10947 D62 1.05136 -0.00013 0.00769 -0.01589 -0.00819 1.04317 D63 3.09882 -0.00007 0.01145 -0.01854 -0.00708 3.09174 D64 -2.85969 0.00007 -0.00898 -0.00882 -0.01777 -2.87746 D65 1.36408 0.00011 -0.01223 -0.00675 -0.01899 1.34509 D66 -0.73311 0.00014 -0.00963 -0.00710 -0.01671 -0.74982 D67 1.27298 -0.00001 -0.00936 -0.00875 -0.01809 1.25489 D68 -0.78643 0.00003 -0.01261 -0.00669 -0.01931 -0.80574 D69 -2.88362 0.00006 -0.01001 -0.00704 -0.01703 -2.90065 D70 -0.76027 -0.00015 -0.00853 -0.01109 -0.01960 -0.77987 D71 -2.81968 -0.00010 -0.01178 -0.00903 -0.02082 -2.84051 D72 1.36631 -0.00007 -0.00918 -0.00938 -0.01854 1.34777 D73 -0.87861 0.00005 0.02208 -0.00361 0.01849 -0.86012 D74 -2.95403 0.00016 0.02070 -0.00237 0.01834 -2.93569 D75 1.22168 0.00003 0.01686 -0.00350 0.01336 1.23504 D76 1.22945 0.00009 0.02249 -0.00212 0.02037 1.24981 D77 -0.84597 0.00020 0.02111 -0.00088 0.02022 -0.82576 D78 -2.95345 0.00008 0.01727 -0.00201 0.01524 -2.93821 D79 -2.98640 -0.00001 0.02521 -0.00417 0.02107 -2.96533 D80 1.22137 0.00011 0.02383 -0.00293 0.02092 1.24229 D81 -0.88611 -0.00002 0.01999 -0.00406 0.01594 -0.87017 D82 -0.78670 0.00022 -0.00367 0.01063 0.00702 -0.77968 D83 1.31304 0.00012 -0.00318 0.00875 0.00562 1.31866 D84 -2.93227 0.00011 -0.00096 0.00676 0.00583 -2.92644 D85 1.30474 0.00019 -0.00922 0.01231 0.00311 1.30786 D86 -2.87870 0.00009 -0.00873 0.01044 0.00171 -2.87699 D87 -0.84083 0.00008 -0.00651 0.00844 0.00193 -0.83890 D88 -2.90836 0.00009 -0.00674 0.00942 0.00271 -2.90566 D89 -0.80862 -0.00001 -0.00625 0.00754 0.00130 -0.80732 D90 1.22925 -0.00002 -0.00403 0.00555 0.00152 1.23077 Item Value Threshold Converged? Maximum Force 0.002719 0.000450 NO RMS Force 0.000369 0.000300 NO Maximum Displacement 0.100455 0.001800 NO RMS Displacement 0.024163 0.001200 NO Predicted change in Energy=-1.617877D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Mar 23 10:29:38 2018, MaxMem= 31457280000 cpu: 1.1 elap: 0.1 (Enter /apps/gaussian/g16-a03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.301981 1.284633 -0.206141 2 6 0 1.604721 1.023320 0.630403 3 6 0 0.735459 -0.152043 0.382268 4 6 0 -0.686374 -0.033891 0.095454 5 1 0 -0.866751 1.898569 -0.974082 6 1 0 1.159960 1.925804 1.006050 7 6 0 2.874571 1.118770 -0.186125 8 1 0 2.632363 1.368623 -1.219533 9 1 0 3.513430 1.907485 0.196328 10 6 0 3.627802 -0.231117 -0.168546 11 1 0 4.488355 -0.182649 -0.827438 12 1 0 3.989504 -0.420774 0.837165 13 6 0 2.694464 -1.380193 -0.594399 14 1 0 3.234274 -2.321634 -0.589092 15 1 0 2.342453 -1.204678 -1.606357 16 6 0 1.473228 -1.472840 0.357368 17 1 0 0.827504 -2.284594 0.051388 18 1 0 1.839112 -1.699378 1.357434 19 6 0 -1.596734 -1.248409 0.181761 20 1 0 -1.355529 -1.963565 -0.600654 21 1 0 -1.427692 -1.747938 1.132677 22 6 0 -3.089547 -0.860460 0.091640 23 1 0 -3.697300 -1.695663 0.420121 24 1 0 -3.356385 -0.643395 -0.938121 25 6 0 -3.354188 0.386902 0.953920 26 1 0 -2.925635 0.237325 1.940165 27 1 0 -4.417348 0.558744 1.075020 28 6 0 -2.700324 1.609895 0.275926 29 1 0 -3.313139 1.904515 -0.572835 30 1 0 -2.682024 2.454848 0.960480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.035953 0.000000 3 C 2.561529 1.482790 0.000000 4 C 1.486082 2.579338 1.455277 0.000000 5 H 1.075210 3.073859 2.934582 2.216042 0.000000 6 H 2.818095 1.073964 2.210600 2.842276 2.833588 7 C 4.179893 1.512729 2.552222 3.753431 3.902109 8 H 4.063629 2.144189 2.911431 3.835394 3.547518 9 H 4.872177 2.147868 3.463142 4.627901 4.533864 10 C 5.157681 2.510934 2.945385 4.326743 5.038398 11 H 6.005574 3.448914 3.943165 5.258486 5.747184 12 H 5.656564 2.795594 3.296658 4.750121 5.678308 13 C 4.819089 2.909391 2.509966 3.703848 4.855583 14 H 5.807704 3.915524 3.448875 4.590626 5.897179 15 H 4.630246 3.242116 2.764977 3.666155 4.508758 16 C 3.952592 2.514488 1.513085 2.608266 4.314470 17 H 4.164182 3.446973 2.160030 2.712828 4.628276 18 H 4.606035 2.827826 2.136175 3.277883 5.069801 19 C 2.579467 3.951120 2.584830 1.520282 3.431081 20 H 3.272507 4.381788 2.935980 2.157772 3.910810 21 H 3.317337 4.138560 2.790917 2.136198 4.248541 22 C 2.808111 5.086752 3.900896 2.541352 3.699841 23 H 3.874522 5.962258 4.693991 3.454356 4.782710 24 H 2.910956 5.463587 4.327591 2.927240 3.558251 25 C 2.522541 5.010037 4.164428 2.833948 3.491371 26 H 2.887860 4.780940 3.997782 2.913899 3.935934 27 H 3.445837 6.056305 5.247527 3.902682 4.312851 28 C 1.514446 4.359259 3.862686 2.605878 2.237822 29 H 2.136228 5.139030 4.640344 3.332255 2.479082 30 H 2.152887 4.531490 4.336980 3.305254 2.710570 6 7 8 9 10 6 H 0.000000 7 C 2.238856 0.000000 8 H 2.726103 1.090424 0.000000 9 H 2.488937 1.084657 1.752516 0.000000 10 C 3.481699 1.545917 2.157462 2.172518 0.000000 11 H 4.345741 2.170085 2.450487 2.523338 1.084915 12 H 3.679847 2.158794 3.045288 2.461322 1.085473 13 C 3.980673 2.538492 2.819688 3.479193 1.540405 14 H 4.988785 3.482548 3.791800 4.310482 2.168405 15 H 4.245335 2.774638 2.618312 3.782382 2.160380 16 C 3.474147 2.995928 3.450235 3.951576 2.541781 17 H 4.330053 3.978666 4.268343 4.980836 3.479484 18 H 3.704951 3.375901 4.084438 4.142580 2.771969 19 C 4.284208 5.072617 5.166985 6.006134 5.334170 20 H 4.902690 5.250369 5.233524 6.271122 5.293551 21 H 4.495370 5.335421 5.632929 6.217198 5.436170 22 C 5.163111 6.290088 6.279190 7.160432 6.751781 23 H 6.086979 7.174821 7.221007 8.063956 7.493233 24 H 5.547788 6.518861 6.323963 7.415411 7.038543 25 C 4.769535 6.374384 6.444103 7.074623 7.098595 26 H 4.518364 6.240228 6.492678 6.876915 6.900263 27 H 5.742819 7.421334 7.457834 8.092492 8.178922 28 C 3.941405 5.615528 5.543659 6.221386 6.605457 29 H 4.743621 6.249375 6.004530 6.869764 7.273309 30 H 3.878505 5.828855 5.845942 6.266353 6.950036 11 12 13 14 15 11 H 0.000000 12 H 1.753984 0.000000 13 C 2.169439 2.155688 0.000000 14 H 2.490940 2.493561 1.085234 0.000000 15 H 2.501230 3.049275 1.085714 1.754355 0.000000 16 C 3.487026 2.769240 1.551084 2.171986 2.164181 17 H 4.311883 3.753600 2.172676 2.490808 2.491868 18 H 3.754014 2.555327 2.154798 2.474397 3.046659 19 C 6.259603 5.685120 4.362817 5.008459 4.326254 20 H 6.113434 5.746034 4.091797 4.603764 3.906715 21 H 6.425869 5.585222 4.484439 5.002753 4.691634 22 C 7.663467 7.131767 5.847696 6.526035 5.701605 23 H 8.417278 7.802963 6.479462 7.032572 6.389546 24 H 7.859038 7.560641 6.105227 6.809926 5.765270 25 C 8.062450 7.388896 6.488922 7.288681 6.445142 26 H 7.924850 7.033410 6.373844 7.133715 6.512291 27 H 9.136769 8.467065 7.558062 8.343450 7.482937 28 C 7.490509 7.013730 6.229111 7.171096 6.074077 29 H 8.079874 7.792539 6.846974 7.792894 6.536128 30 H 7.846487 7.265927 6.784674 7.760059 6.725038 16 17 18 19 20 16 C 0.000000 17 H 1.081447 0.000000 18 H 1.088725 1.752593 0.000000 19 C 3.083160 2.639623 3.659319 0.000000 20 H 3.026630 2.300838 3.756280 1.087107 0.000000 21 H 3.015314 2.557948 3.274887 1.087357 1.748181 22 C 4.611348 4.168101 5.157296 1.545030 2.168624 23 H 5.175708 4.577845 5.615197 2.160840 2.568588 24 H 5.068672 4.601912 5.777358 2.171762 2.420776 25 C 5.207538 5.043610 5.611217 2.521729 3.454856 26 H 4.977941 4.900368 5.176216 2.658075 3.710109 27 H 6.272259 6.053170 6.657489 3.466926 4.306351 28 C 5.189260 5.259566 5.720789 3.065400 3.917459 29 H 5.931366 5.923108 6.577208 3.668295 4.335326 30 H 5.749486 5.967038 6.152709 3.936796 4.870226 21 22 23 24 25 21 H 0.000000 22 C 2.152472 0.000000 23 H 2.379410 1.083895 0.000000 24 H 3.037775 1.085692 1.751660 0.000000 25 C 2.881125 1.539310 2.177096 2.154376 0.000000 26 H 2.614792 2.156164 2.577293 3.040681 1.085684 27 H 3.776526 2.178126 2.455547 2.573619 1.083745 28 C 3.691701 2.507610 3.455642 2.642279 1.543672 29 H 4.450179 2.852473 3.754307 2.574325 2.153094 30 H 4.389351 3.451409 4.306914 3.695748 2.174453 26 27 28 29 30 26 H 0.000000 27 H 1.754136 0.000000 28 C 2.168964 2.166019 0.000000 29 H 3.040534 2.397040 1.087537 0.000000 30 H 2.436501 2.572873 1.087609 1.747062 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 RotChk: IX=2 Diff= 1.43D-03 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 -1.393038 1.169478 -0.502365 2 6 0 1.441329 1.192493 0.585221 3 6 0 0.701836 -0.062331 0.307314 4 6 0 -0.694449 -0.079719 -0.102465 5 1 0 -0.947196 1.797581 -1.252556 6 1 0 0.889199 2.062077 0.889153 7 6 0 2.764517 1.377445 -0.124226 8 1 0 2.592648 1.575053 -1.182732 9 1 0 3.297049 2.230609 0.281979 10 6 0 3.627160 0.101179 0.005595 11 1 0 4.534462 0.207356 -0.579699 12 1 0 3.914833 -0.026631 1.044422 13 6 0 2.837298 -1.138269 -0.455634 14 1 0 3.453911 -2.027270 -0.370796 15 1 0 2.561010 -1.023852 -1.499353 16 6 0 1.550324 -1.312227 0.392480 17 1 0 1.006302 -2.186756 0.062680 18 1 0 1.845826 -1.476545 1.427371 19 6 0 -1.500505 -1.367630 -0.049391 20 1 0 -1.131115 -2.080496 -0.782313 21 1 0 -1.372483 -1.822700 0.929826 22 6 0 -3.007693 -1.117114 -0.279046 23 1 0 -3.567321 -1.993464 0.026989 24 1 0 -3.201491 -0.954243 -1.334812 25 6 0 -3.453292 0.125810 0.512190 26 1 0 -3.101041 0.043309 1.535822 27 1 0 -4.533819 0.205530 0.536910 28 6 0 -2.850940 1.382365 -0.152012 29 1 0 -3.410579 1.596765 -1.059521 30 1 0 -2.965471 2.244806 0.500654 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1480445 0.5045798 0.4326657 Leave Link 202 at Fri Mar 23 10:29:38 2018, MaxMem= 31457280000 cpu: 0.2 elap: 0.0 (Enter /apps/gaussian/g16-a03/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 144 symmetry adapted cartesian basis functions of A symmetry. There are 144 symmetry adapted basis functions of A symmetry. 144 basis functions, 234 primitive gaussians, 144 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 694.3005778305 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Fri Mar 23 10:29:38 2018, MaxMem= 31457280000 cpu: 1.0 elap: 0.1 (Enter /apps/gaussian/g16-a03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 6.17D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Leave Link 302 at Fri Mar 23 10:29:38 2018, MaxMem= 31457280000 cpu: 2.6 elap: 0.1 (Enter /apps/gaussian/g16-a03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 23 10:29:38 2018, MaxMem= 31457280000 cpu: 0.6 elap: 0.0 (Enter /apps/gaussian/g16-a03/l401.exe) Initial guess from the checkpoint file: "CAS_S1_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000169 0.000170 -0.000318 Ang= 0.05 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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. Harris En= -463.181650021094 Leave Link 401 at Fri Mar 23 10:29:39 2018, MaxMem= 31457280000 cpu: 7.8 elap: 0.4 (Enter /apps/gaussian/g16-a03/l405.exe) Truncation Level= 99999 a= 2 b= 0 c= 2 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 4 no. active ELECTRONS (N)= 4 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 BOTTOM WEIGHT= 6 TOP WEIGHT= 14 Configuration 1 Symmetry 1 1100 Configuration 2 Symmetry 1 1ab0 Configuration 3 Symmetry 1 1010 Configuration 4 Symmetry 1 a1b0 Configuration 5 Symmetry 1 1a0b Configuration 6 Symmetry 1 ab10 Configuration 7 Symmetry 1 10ab Configuration 8 Symmetry 1 a10b Configuration 9 Symmetry 1 0110 Configuration 10 Symmetry 1 abab Configuration 11 Symmetry 1 1001 Configuration 12 Symmetry 1 aabb Configuration 13 Symmetry 1 01ab Configuration 14 Symmetry 1 ab01 Configuration 15 Symmetry 1 a01b Configuration 16 Symmetry 1 0101 Configuration 17 Symmetry 1 0a1b Configuration 18 Symmetry 1 a0b1 Configuration 19 Symmetry 1 0ab1 Configuration 20 Symmetry 1 0011 NO OF BASIS FUNCTIONS = 20 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 20 TERTIARY SPACE = 20 NO. OF ORBITALS = 4 NO. OF ELECTRONS = 4 NO. OF WEIGHTS = 9 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 3693 LenMCI= 1527. Leave Link 405 at Fri Mar 23 10:30:03 2018, MaxMem= 31457280000 cpu: 568.3 elap: 23.7 (Enter /apps/gaussian/g16-a03/l510.exe) Enter MCSCF program. NBasis= 144 NCore= 43 NVal= 4 NVirt= 97 IFrame=0 Acc= 1.00D-08. Memory needed for Incore Integrals: 60912900 Integrals KEPT IN MEMORY IBUJAK length= 229680 Integral file not found: evaluate integrals FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 2ND ORD PT ENERGY CV -0.000094 CU -0.000951 UV -0.000131 TOTAL -462.166881 ITN= 1 MaxIt= 64 E= -462.1657053435 DE=-4.62D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -462.1671804807 DE=-1.48D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -462.1673749618 DE=-1.94D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -462.1674053339 DE=-3.04D-05 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -462.1674125107 DE=-7.18D-06 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -462.1674147045 DE=-2.19D-06 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -462.1674154698 DE=-7.65D-07 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -462.1674157537 DE=-2.84D-07 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -462.1674158624 DE=-1.09D-07 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -462.1674159047 DE=-4.23D-08 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -462.1674159214 DE=-1.67D-08 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -462.1674159280 DE=-6.65D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -462.2795437 ( 1) 0.7806143 ( 3)-0.3638812 ( 4)-0.3166714 ( 2)-0.2396218 ( 10)-0.2270313 ( 16)-0.1296667 ( 12) 0.1011045 ( 17)-0.0702726 ( 5)-0.0691116 ( 20) 0.0682814 ( 18)-0.0451958 ( 19) 0.0435188 ( 7) 0.0372645 ( 13)-0.0288595 ( 11)-0.0262206 ( 6) 0.0229306 ( 9) 0.0116753 ( 15) 0.0069737 ( 14) 0.0044759 ( 8) 0.0005392 ( ( 2) EIGENVALUE -462.1674159 3.0512 eV ( 4) 0.6110655 ( 3)-0.4575293 ( 5)-0.3890498 ( 10) 0.3435020 ( 18) 0.1849550 ( 11) 0.1785623 ( 2)-0.1582016 ( 6)-0.1214661 ( 16)-0.1129562 ( 9) 0.1008379 ( 17)-0.0894371 ( 20) 0.0505387 ( 19) 0.0480330 ( 7) 0.0452817 ( 14) 0.0386514 ( 1) 0.0360484 ( 15)-0.0331108 ( 12)-0.0122951 ( 8) 0.0115389 ( 13) 0.0050668 ( Final one electron symbolic density matrix: 1 2 3 4 1 0.138514D+01 2 0.253181D-05 0.111666D+01 3 -0.186378D-05 -0.286685D-05 0.104697D+01 4 0.180610D-06 0.133499D-05 -0.416595D-05 0.451224D+00 MCSCF converged. Leave Link 510 at Fri Mar 23 10:30:53 2018, MaxMem= 31457280000 cpu: 1132.8 elap: 47.2 (Enter /apps/gaussian/g16-a03/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. Leave Link 701 at Fri Mar 23 10:30:57 2018, MaxMem= 31457280000 cpu: 2.7 elap: 0.1 (Enter /apps/gaussian/g16-a03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 23 10:30:57 2018, MaxMem= 31457280000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-a03/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 300000000 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 300000000 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Mar 23 10:30:58 2018, MaxMem= 31457280000 cpu: 14.3 elap: 0.6 (Enter /apps/gaussian/g16-a03/l716.exe) Dipole =-1.01716292D-01-1.10339858D-01-1.51710680D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001061091 -0.001372174 -0.000445088 2 6 -0.000407624 0.001946514 -0.000817574 3 6 -0.002343595 -0.000359456 -0.000651041 4 6 0.001749628 0.001306238 0.000269057 5 1 0.000652346 -0.000154516 0.000381893 6 1 0.000313403 -0.000364023 0.000716990 7 6 0.001001738 -0.000100047 0.000072962 8 1 -0.000131486 -0.000065621 0.000096330 9 1 -0.000094194 -0.000053181 0.000018200 10 6 -0.000061531 0.000104546 0.000121320 11 1 -0.000074732 -0.000048544 -0.000118783 12 1 0.000157875 -0.000088050 -0.000029572 13 6 -0.000264358 0.000021454 -0.000048497 14 1 -0.000007163 0.000058126 0.000221655 15 1 0.000093144 -0.000124321 -0.000057432 16 6 0.000217043 -0.000441742 0.000338820 17 1 0.000002594 0.000016679 -0.000249612 18 1 -0.000058850 -0.000060540 -0.000050843 19 6 -0.000240594 -0.000162954 -0.000200910 20 1 -0.000178558 -0.000041795 -0.000121136 21 1 0.000244088 -0.000085835 0.000068500 22 6 0.000181296 -0.000024929 0.000202512 23 1 -0.000059207 -0.000189484 0.000075010 24 1 0.000013040 -0.000064744 0.000145479 25 6 0.000485825 0.000206539 -0.000187273 26 1 -0.000391930 -0.000050255 -0.000050272 27 1 -0.000186395 -0.000002450 -0.000036531 28 6 0.000305152 -0.000194951 0.000266019 29 1 0.000042775 0.000168754 0.000049652 30 1 0.000101362 0.000220761 0.000020164 ------------------------------------------------------------------- Cartesian Forces: Max 0.002343595 RMS 0.000505272 Leave Link 716 at Fri Mar 23 10:30:58 2018, MaxMem= 31457280000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-a03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001741901 RMS 0.000248187 Search for a local minimum. Step number 16 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .24819D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 DE= -2.08D-04 DEPred=-1.62D-04 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 2.05D-01 DXNew= 5.0454D+00 6.1493D-01 Trust test= 1.29D+00 RLast= 2.05D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00266 0.00330 0.00403 0.00508 0.00618 Eigenvalues --- 0.00784 0.00911 0.01348 0.01421 0.01615 Eigenvalues --- 0.01741 0.02913 0.03077 0.03136 0.03522 Eigenvalues --- 0.04186 0.04418 0.04564 0.04879 0.04887 Eigenvalues --- 0.05000 0.05238 0.05303 0.05759 0.05981 Eigenvalues --- 0.06140 0.06405 0.07157 0.07332 0.07686 Eigenvalues --- 0.07903 0.08021 0.08084 0.08497 0.08939 Eigenvalues --- 0.08988 0.09181 0.09239 0.09406 0.10993 Eigenvalues --- 0.11728 0.11992 0.12069 0.13342 0.14985 Eigenvalues --- 0.16427 0.17327 0.18339 0.18686 0.22150 Eigenvalues --- 0.22745 0.22990 0.23785 0.24332 0.25075 Eigenvalues --- 0.26953 0.27684 0.27990 0.28605 0.29667 Eigenvalues --- 0.30227 0.30894 0.31365 0.35051 0.35249 Eigenvalues --- 0.35303 0.35338 0.35416 0.35449 0.35460 Eigenvalues --- 0.35495 0.35517 0.35569 0.35627 0.35736 Eigenvalues --- 0.35790 0.35840 0.36009 0.36331 0.36807 Eigenvalues --- 0.37226 0.43791 0.56143 0.61905 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 RFO step: Lambda=-1.59876968D-04. NNeg= 0 NGDIIS= 3 SimSw= 2.50D-01 Rises=F DC= -2.08D-04 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1246010257D-01 NUsed= 3 OKEnD=T EnDIS=F InvSVX: RCond= 6.43D-04 Info= 0 Equed=N FErr= 3.84D-14 BErr= 8.71D-17 DidBck=F Rises=F RFO-DIIS coefs: 1.29105 0.08714 -0.37819 Iteration 1 RMS(Cart)= 0.02269629 RMS(Int)= 0.00024886 Iteration 2 RMS(Cart)= 0.00042463 RMS(Int)= 0.00012382 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00012382 ITry= 1 IFail=0 DXMaxC= 9.19D-02 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80829 -0.00127 0.00717 -0.00422 0.00300 2.81129 R2 2.03185 -0.00010 -0.00089 0.00002 -0.00086 2.03099 R3 2.86189 -0.00029 -0.00074 -0.00099 -0.00167 2.86021 R4 2.80207 0.00137 -0.00513 0.00244 -0.00257 2.79950 R5 2.02950 -0.00018 -0.00035 -0.00080 -0.00115 2.02835 R6 2.85864 0.00053 0.00011 0.00052 0.00061 2.85926 R7 2.75008 -0.00174 -0.00269 -0.00098 -0.00367 2.74640 R8 2.85932 0.00039 -0.00095 0.00193 0.00108 2.86039 R9 2.87292 0.00037 -0.00042 0.00068 0.00029 2.87321 R10 2.06060 -0.00008 0.00015 -0.00024 -0.00009 2.06051 R11 2.04971 -0.00009 -0.00044 -0.00014 -0.00058 2.04912 R12 2.92136 0.00010 0.00060 0.00017 0.00067 2.92203 R13 2.05019 0.00001 -0.00018 0.00006 -0.00012 2.05007 R14 2.05125 0.00004 0.00007 0.00010 0.00017 2.05141 R15 2.91094 0.00011 -0.00066 0.00024 -0.00055 2.91040 R16 2.05080 -0.00005 -0.00022 -0.00009 -0.00031 2.05048 R17 2.05170 0.00000 0.00026 -0.00004 0.00021 2.05192 R18 2.93112 -0.00019 0.00081 -0.00066 0.00018 2.93130 R19 2.04364 0.00006 0.00028 -0.00020 0.00008 2.04372 R20 2.05739 -0.00005 0.00065 -0.00040 0.00026 2.05765 R21 2.05433 0.00008 0.00028 -0.00006 0.00022 2.05455 R22 2.05481 0.00014 -0.00031 0.00033 0.00001 2.05482 R23 2.91968 -0.00009 -0.00015 0.00026 0.00008 2.91976 R24 2.04826 0.00020 -0.00004 0.00037 0.00032 2.04859 R25 2.05166 -0.00015 -0.00017 -0.00021 -0.00038 2.05128 R26 2.90887 0.00008 0.00017 0.00053 0.00061 2.90948 R27 2.05165 -0.00019 0.00013 -0.00041 -0.00027 2.05137 R28 2.04798 0.00018 -0.00009 0.00032 0.00024 2.04822 R29 2.91712 -0.00000 0.00019 0.00079 0.00097 2.91809 R30 2.05515 -0.00002 -0.00041 0.00013 -0.00028 2.05487 R31 2.05528 0.00019 0.00054 0.00005 0.00059 2.05588 A1 2.07588 -0.00075 0.00336 -0.00259 0.00020 2.07607 A2 2.10418 0.00044 -0.00154 0.00195 0.00002 2.10420 A3 2.06971 0.00040 0.00533 0.00288 0.00770 2.07741 A4 2.07357 0.00014 0.00567 0.00110 0.00642 2.07999 A5 2.03958 -0.00028 -0.00341 0.00406 0.00055 2.04013 A6 2.07535 0.00035 0.00293 0.00404 0.00668 2.08203 A7 2.14288 0.00054 0.00448 -0.00022 0.00350 2.14638 A8 1.99198 -0.00006 0.00008 0.00053 0.00030 1.99228 A9 2.14601 -0.00048 -0.00133 -0.00000 -0.00211 2.14390 A10 2.11386 0.00018 -0.00161 0.00123 -0.00044 2.11342 A11 2.06266 0.00001 -0.00189 -0.00137 -0.00325 2.05941 A12 2.10482 -0.00019 0.00313 0.00023 0.00331 2.10813 A13 1.91723 -0.00016 0.00194 -0.00114 0.00080 1.91803 A14 1.92835 0.00000 0.00146 -0.00045 0.00108 1.92944 A15 1.92599 0.00007 -0.00563 0.00213 -0.00367 1.92232 A16 1.87379 0.00005 0.00129 -0.00012 0.00114 1.87493 A17 1.89556 0.00004 -0.00016 0.00010 0.00004 1.89560 A18 1.92192 0.00000 0.00132 -0.00058 0.00073 1.92265 A19 1.91831 -0.00003 0.00199 -0.00135 0.00070 1.91901 A20 1.90230 -0.00001 -0.00083 0.00161 0.00079 1.90308 A21 1.93157 0.00021 -0.00420 0.00221 -0.00213 1.92944 A22 1.88199 0.00002 0.00110 -0.00071 0.00037 1.88236 A23 1.92413 -0.00013 0.00132 -0.00200 -0.00061 1.92352 A24 1.90467 -0.00008 0.00076 0.00021 0.00097 1.90564 A25 1.92238 -0.00009 0.00256 -0.00265 -0.00009 1.92229 A26 1.91084 -0.00001 -0.00161 0.00119 -0.00041 1.91043 A27 1.93048 0.00015 -0.00130 0.00232 0.00096 1.93143 A28 1.88186 0.00004 0.00023 -0.00025 -0.00002 1.88184 A29 1.91433 -0.00010 0.00142 -0.00221 -0.00076 1.91357 A30 1.90320 0.00000 -0.00128 0.00159 0.00029 1.90349 A31 1.91969 0.00005 -0.00207 0.00272 0.00074 1.92044 A32 1.94846 -0.00000 -0.00074 -0.00053 -0.00131 1.94714 A33 1.90750 0.00001 0.00021 0.00070 0.00089 1.90839 A34 1.91914 -0.00009 0.00012 -0.00247 -0.00244 1.91670 A35 1.88754 -0.00003 0.00173 -0.00003 0.00172 1.88926 A36 1.88007 0.00005 0.00092 -0.00042 0.00051 1.88059 A37 1.93031 0.00019 0.00060 0.00002 0.00065 1.93096 A38 1.90028 -0.00011 0.00189 -0.00059 0.00129 1.90157 A39 1.95483 -0.00016 -0.00307 0.00210 -0.00101 1.95383 A40 1.86785 -0.00002 -0.00049 0.00003 -0.00046 1.86738 A41 1.91514 -0.00008 0.00226 -0.00284 -0.00057 1.91457 A42 1.89291 0.00018 -0.00112 0.00122 0.00013 1.89304 A43 1.90774 0.00005 0.00224 -0.00078 0.00151 1.90925 A44 1.92090 -0.00012 -0.00013 -0.00129 -0.00138 1.91953 A45 1.91443 0.00005 -0.00396 0.00408 -0.00006 1.91437 A46 1.87936 0.00001 0.00056 -0.00061 -0.00008 1.87929 A47 1.93719 0.00003 0.00086 -0.00066 0.00027 1.93745 A48 1.90397 -0.00003 0.00054 -0.00086 -0.00029 1.90368 A49 1.90642 -0.00006 -0.00158 0.00044 -0.00116 1.90526 A50 1.93879 0.00001 0.00158 -0.00203 -0.00040 1.93839 A51 1.89985 0.00001 -0.00119 0.00308 0.00180 1.90165 A52 1.88344 -0.00007 0.00060 -0.00168 -0.00108 1.88235 A53 1.91871 0.00006 -0.00194 0.00173 -0.00020 1.91851 A54 1.91663 0.00006 0.00250 -0.00153 0.00099 1.91762 A55 1.93987 -0.00018 -0.00306 0.00195 -0.00106 1.93881 A56 1.90715 -0.00003 0.00062 -0.00045 0.00013 1.90728 A57 1.93015 0.00002 0.00066 -0.00065 0.00002 1.93017 A58 1.89518 0.00014 0.00147 0.00034 0.00183 1.89701 A59 1.92430 0.00015 0.00042 -0.00045 -0.00008 1.92422 A60 1.86527 -0.00010 0.00005 -0.00083 -0.00078 1.86449 D1 0.91240 -0.00026 -0.00707 -0.00618 -0.01320 0.89921 D2 -2.29412 -0.00031 -0.01486 -0.00462 -0.01935 -2.31347 D3 -2.50789 0.00016 0.01911 0.00343 0.02249 -2.48541 D4 0.56877 0.00012 0.01132 0.00499 0.01634 0.58511 D5 -0.08762 -0.00013 -0.01079 -0.00813 -0.01893 -0.10656 D6 -2.17886 -0.00017 -0.01110 -0.00948 -0.02062 -2.19949 D7 2.05576 -0.00005 -0.01192 -0.00781 -0.01976 2.03600 D8 2.77623 0.00011 0.01490 0.00058 0.01560 2.79183 D9 0.68499 0.00007 0.01459 -0.00077 0.01391 0.69890 D10 -1.36357 0.00020 0.01377 0.00090 0.01477 -1.34880 D11 0.44564 0.00027 -0.00580 0.00679 0.00084 0.44647 D12 -2.76699 0.00036 0.02355 0.01144 0.03508 -2.73191 D13 -2.23785 -0.00028 -0.01777 -0.01513 -0.03315 -2.27100 D14 0.83270 -0.00019 0.01157 -0.01049 0.00110 0.83380 D15 1.25502 0.00023 -0.02003 0.01025 -0.00984 1.24519 D16 -2.96409 0.00020 -0.01639 0.00912 -0.00727 -2.97136 D17 -0.83444 0.00025 -0.01753 0.00951 -0.00810 -0.84254 D18 -1.42798 -0.00026 -0.03281 -0.01090 -0.04379 -1.47177 D19 0.63609 -0.00030 -0.02917 -0.01203 -0.04122 0.59487 D20 2.76574 -0.00025 -0.03031 -0.01164 -0.04204 2.72369 D21 0.19439 0.00005 0.01555 0.00151 0.01710 0.21149 D22 -2.88071 0.00009 0.02364 -0.00004 0.02367 -2.85705 D23 -2.86993 -0.00007 -0.01659 -0.00357 -0.02022 -2.89015 D24 0.33815 -0.00004 -0.00849 -0.00511 -0.01365 0.32450 D25 -0.88066 -0.00000 -0.00181 0.00783 0.00604 -0.87462 D26 -3.01605 0.00008 0.00001 0.00943 0.00952 -3.00653 D27 1.18908 0.00000 -0.00081 0.00983 0.00912 1.19820 D28 2.18975 0.00014 0.02822 0.01247 0.04049 2.23024 D29 0.05437 0.00022 0.03005 0.01407 0.04397 0.09833 D30 -2.02369 0.00015 0.02923 0.01448 0.04357 -1.98012 D31 2.02684 -0.00013 0.00168 -0.00695 -0.00526 2.02158 D32 -2.20869 -0.00011 0.00256 -0.00725 -0.00467 -2.21336 D33 -0.11541 -0.00005 0.00050 -0.00479 -0.00428 -0.11969 D34 -1.17934 -0.00015 -0.00618 -0.00536 -0.01153 -1.19087 D35 0.86832 -0.00014 -0.00530 -0.00566 -0.01094 0.85738 D36 2.96160 -0.00008 -0.00737 -0.00320 -0.01055 2.95105 D37 3.05257 -0.00011 0.01567 -0.00941 0.00626 3.05883 D38 -1.17157 -0.00010 0.01767 -0.01009 0.00759 -1.16398 D39 0.92315 -0.00007 0.01545 -0.00745 0.00797 0.93112 D40 0.95006 0.00002 0.01685 -0.00936 0.00748 0.95754 D41 3.00910 0.00003 0.01885 -0.01005 0.00881 3.01791 D42 -1.17936 0.00006 0.01663 -0.00741 0.00919 -1.17017 D43 -1.09719 -0.00006 0.01464 -0.00894 0.00566 -1.09152 D44 0.96186 -0.00005 0.01664 -0.00963 0.00699 0.96885 D45 3.05659 -0.00002 0.01442 -0.00699 0.00737 3.06396 D46 3.13128 0.00005 -0.01070 0.00762 -0.00305 3.12824 D47 1.06485 0.00007 -0.01155 0.00879 -0.00273 1.06213 D48 -1.03282 -0.00002 -0.00808 0.00460 -0.00343 -1.03624 D49 1.00529 0.00003 -0.01130 0.00919 -0.00210 1.00319 D50 -1.06114 0.00005 -0.01214 0.01036 -0.00178 -1.06292 D51 3.12438 -0.00005 -0.00868 0.00617 -0.00248 3.12190 D52 -1.05860 0.00013 -0.01387 0.01110 -0.00278 -1.06138 D53 -3.12503 0.00014 -0.01471 0.01227 -0.00246 -3.12749 D54 1.06049 0.00005 -0.01124 0.00809 -0.00316 1.05733 D55 0.99277 0.00005 -0.00001 -0.00415 -0.00413 0.98864 D56 -3.13778 0.00002 -0.00227 -0.00465 -0.00692 3.13848 D57 -1.08921 0.00002 -0.00011 -0.00656 -0.00668 -1.09588 D58 3.11660 -0.00003 0.00328 -0.00743 -0.00412 3.11248 D59 -1.01395 -0.00005 0.00102 -0.00793 -0.00691 -1.02086 D60 1.03462 -0.00006 0.00318 -0.00983 -0.00666 1.02796 D61 -1.10947 -0.00003 0.00363 -0.00807 -0.00441 -1.11388 D62 1.04317 -0.00006 0.00137 -0.00857 -0.00720 1.03597 D63 3.09174 -0.00006 0.00354 -0.01048 -0.00695 3.08479 D64 -2.87746 0.00004 -0.00956 0.00652 -0.00302 -2.88048 D65 1.34509 0.00007 -0.01151 0.00850 -0.00302 1.34208 D66 -0.74982 0.00014 -0.00957 0.00780 -0.00176 -0.75158 D67 1.25489 -0.00004 -0.00984 0.00708 -0.00274 1.25215 D68 -0.80574 -0.00001 -0.01178 0.00905 -0.00274 -0.80848 D69 -2.90065 0.00007 -0.00985 0.00835 -0.00148 -2.90213 D70 -0.77987 -0.00007 -0.00987 0.00791 -0.00195 -0.78182 D71 -2.84051 -0.00004 -0.01182 0.00988 -0.00194 -2.84245 D72 1.34777 0.00004 -0.00988 0.00918 -0.00069 1.34708 D73 -0.86012 -0.00023 0.01617 -0.01666 -0.00048 -0.86060 D74 -2.93569 -0.00011 0.01546 -0.01362 0.00183 -2.93386 D75 1.23504 -0.00019 0.01213 -0.01245 -0.00033 1.23471 D76 1.24981 -0.00012 0.01692 -0.01537 0.00154 1.25136 D77 -0.82576 0.00001 0.01620 -0.01233 0.00386 -0.82190 D78 -2.93821 -0.00007 0.01288 -0.01116 0.00170 -2.93652 D79 -2.96533 -0.00011 0.01846 -0.01705 0.00143 -2.96390 D80 1.24229 0.00002 0.01774 -0.01401 0.00374 1.24603 D81 -0.87017 -0.00006 0.01441 -0.01284 0.00158 -0.86859 D82 -0.77968 0.00012 0.00025 0.01089 0.01120 -0.76849 D83 1.31866 0.00006 0.00008 0.01175 0.01188 1.33054 D84 -2.92644 0.00011 0.00123 0.01070 0.01196 -2.91448 D85 1.30786 0.00009 -0.00360 0.01434 0.01076 1.31862 D86 -2.87699 0.00003 -0.00377 0.01521 0.01144 -2.86554 D87 -0.83890 0.00008 -0.00262 0.01415 0.01153 -0.82737 D88 -2.90566 0.00007 -0.00251 0.01240 0.00992 -2.89574 D89 -0.80732 0.00001 -0.00268 0.01326 0.01060 -0.79672 D90 1.23077 0.00006 -0.00153 0.01220 0.01068 1.24146 Item Value Threshold Converged? Maximum Force 0.001742 0.000450 NO RMS Force 0.000248 0.000300 YES Maximum Displacement 0.091936 0.001800 NO RMS Displacement 0.022697 0.001200 NO Predicted change in Energy=-7.601661D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Mar 23 10:30:58 2018, MaxMem= 31457280000 cpu: 1.1 elap: 0.1 (Enter /apps/gaussian/g16-a03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.318029 1.280109 -0.233177 2 6 0 1.594234 1.027302 0.600301 3 6 0 0.729483 -0.147126 0.340381 4 6 0 -0.693379 -0.036555 0.065767 5 1 0 -0.884991 1.899933 -0.996977 6 1 0 1.154578 1.923956 0.993763 7 6 0 2.879871 1.119284 -0.192167 8 1 0 2.657951 1.355798 -1.233191 9 1 0 3.509155 1.913341 0.194211 10 6 0 3.633606 -0.229930 -0.142534 11 1 0 4.511255 -0.187276 -0.778788 12 1 0 3.968116 -0.411495 0.874117 13 6 0 2.711122 -1.381100 -0.585011 14 1 0 3.250338 -2.322388 -0.560609 15 1 0 2.385238 -1.211188 -1.606750 16 6 0 1.465955 -1.469526 0.335799 17 1 0 0.826763 -2.279342 0.011371 18 1 0 1.804045 -1.697545 1.345411 19 6 0 -1.602539 -1.250855 0.168887 20 1 0 -1.375758 -1.967151 -0.616951 21 1 0 -1.418419 -1.750379 1.117010 22 6 0 -3.096206 -0.861141 0.103089 23 1 0 -3.701047 -1.695476 0.439614 24 1 0 -3.377659 -0.642431 -0.922213 25 6 0 -3.345376 0.386422 0.970251 26 1 0 -2.901152 0.234579 1.949030 27 1 0 -4.406407 0.558102 1.109949 28 6 0 -2.701368 1.610880 0.284343 29 1 0 -3.332158 1.916391 -0.547031 30 1 0 -2.660970 2.451018 0.974352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.039716 0.000000 3 C 2.560913 1.481429 0.000000 4 C 1.487669 2.578893 1.453333 0.000000 5 H 1.074752 3.075604 2.930104 2.217233 0.000000 6 H 2.834379 1.073358 2.212915 2.849513 2.850169 7 C 4.201180 1.513053 2.551778 3.764387 3.928272 8 H 4.100509 2.145017 2.907558 3.854523 3.592259 9 H 4.887264 2.148697 3.463158 4.634640 4.552761 10 C 5.177560 2.508281 2.945164 4.336310 5.067949 11 H 6.035848 3.447622 3.944103 5.274866 5.789950 12 H 5.659590 2.789342 3.292948 4.745898 5.691778 13 C 4.841475 2.907371 2.511162 3.717787 4.885379 14 H 5.827107 3.912904 3.449385 4.601118 5.926159 15 H 4.669845 3.241543 2.768586 3.695262 4.554701 16 C 3.954086 2.514074 1.513656 2.605580 4.319317 17 H 4.162887 3.445249 2.159642 2.709961 4.627441 18 H 4.594096 2.832667 2.137421 3.260906 5.065526 19 C 2.578446 3.949111 2.585722 1.520438 3.435343 20 H 3.270369 4.389682 2.942961 2.158460 3.916582 21 H 3.319178 4.130203 2.790530 2.137286 4.251854 22 C 2.803558 5.080714 3.898977 2.540651 3.704476 23 H 3.871115 5.956454 4.694341 3.455119 4.787581 24 H 2.900518 5.461298 4.325285 2.923790 3.561263 25 C 2.521320 4.994731 4.157630 2.833741 3.494881 26 H 2.891615 4.759829 3.989356 2.914525 3.939196 27 H 3.444323 6.040494 5.240892 3.902628 4.317408 28 C 1.513560 4.346560 3.855446 2.606499 2.241552 29 H 2.135433 5.135775 4.641393 3.339561 2.488241 30 H 2.152357 4.502625 4.318268 3.299235 2.709968 6 7 8 9 10 6 H 0.000000 7 C 2.242891 0.000000 8 H 2.746317 1.090376 0.000000 9 H 2.486651 1.084349 1.752963 0.000000 10 C 3.475050 1.546272 2.157769 2.173130 0.000000 11 H 4.343561 2.170861 2.454036 2.522602 1.084853 12 H 3.658503 2.159750 3.046408 2.465315 1.085561 13 C 3.979793 2.536676 2.813108 3.478130 1.540116 14 H 4.983946 3.481107 3.785808 4.310237 2.167963 15 H 4.255151 2.770705 2.608320 3.777476 2.159911 16 C 3.470676 2.996639 3.444567 3.954555 2.542462 17 H 4.329003 3.975844 4.256339 4.980687 3.478813 18 H 3.696043 3.384682 4.086716 4.155859 2.777619 19 C 4.285036 5.083298 5.187700 6.011838 5.343827 20 H 4.913014 5.274173 5.262371 6.291151 5.323226 21 H 4.487342 5.331436 5.638135 6.209299 5.424129 22 C 5.159382 6.302599 6.309578 7.164973 6.763809 23 H 6.081485 7.185437 7.248821 8.066647 7.502257 24 H 5.549637 6.541658 6.365392 7.430113 7.066533 25 C 4.755433 6.375108 6.467981 7.065290 7.093967 26 H 4.496162 6.227973 6.502868 6.854901 6.877025 27 H 5.727443 7.422956 7.485437 8.082782 8.175054 28 C 3.933143 5.623074 5.575866 6.218537 6.610802 29 H 4.743933 6.273007 6.055286 6.881353 7.300149 30 H 3.851827 5.816803 5.862053 6.242448 6.932286 11 12 13 14 15 11 H 0.000000 12 H 1.754243 0.000000 13 C 2.168696 2.156206 0.000000 14 H 2.489220 2.495026 1.085068 0.000000 15 H 2.500772 3.049543 1.085827 1.754302 0.000000 16 C 3.487165 2.769481 1.551178 2.171392 2.164559 17 H 4.310054 3.755167 2.171017 2.490527 2.487591 18 H 3.757941 2.561102 2.156260 2.472873 3.047882 19 C 6.277560 5.677506 4.380981 5.023023 4.365412 20 H 6.152322 5.761973 4.128809 4.640057 3.961853 21 H 6.418596 5.555751 4.481780 4.993885 4.709289 22 C 7.687994 7.120485 5.871021 6.546323 5.752591 23 H 8.438073 7.788033 6.501123 7.050902 6.439333 24 H 7.903334 7.565748 6.142686 6.847142 5.831214 25 C 8.069382 7.357518 6.498011 7.292779 6.483304 26 H 7.909661 6.982814 6.366271 7.118792 6.532973 27 H 9.145906 8.433763 7.569188 8.349474 7.525774 28 C 7.509031 6.994273 6.245220 7.183825 6.116687 29 H 8.123931 7.793120 6.884484 7.829220 6.602527 30 H 7.840593 7.221413 6.780569 7.751455 6.748188 16 17 18 19 20 16 C 0.000000 17 H 1.081490 0.000000 18 H 1.088860 1.753063 0.000000 19 C 3.080800 2.642746 3.631605 0.000000 20 H 3.038205 2.311569 3.746292 1.087221 0.000000 21 H 3.001463 2.557945 3.230980 1.087365 1.747979 22 C 4.608426 4.172456 5.124002 1.545072 2.168330 23 H 5.172982 4.585342 5.579114 2.162109 2.568483 24 H 5.072206 4.607409 5.753733 2.170652 2.419851 25 C 5.195765 5.043064 5.567783 2.521972 3.455128 26 H 4.957632 4.896088 5.122142 2.657409 3.709272 27 H 6.260608 6.053431 6.611588 3.466929 4.306265 28 C 5.182483 5.258902 5.689489 3.067619 3.920699 29 H 5.938494 5.934021 6.559151 3.679072 4.349056 30 H 5.727994 5.955494 6.106113 3.933562 4.868699 21 22 23 24 25 21 H 0.000000 22 C 2.152614 0.000000 23 H 2.381653 1.084065 0.000000 24 H 3.037203 1.085493 1.751587 0.000000 25 C 2.881080 1.539633 2.177700 2.154299 0.000000 26 H 2.613583 2.155492 2.577457 3.039777 1.085541 27 H 3.775871 2.178221 2.454688 2.574740 1.083870 28 C 3.692879 2.509908 3.457666 2.643966 1.544187 29 H 4.458322 2.862344 3.762330 2.586581 2.154792 30 H 4.383608 3.452379 4.308261 3.698652 2.175083 26 27 28 29 30 26 H 0.000000 27 H 1.753429 0.000000 28 C 2.169170 2.167285 0.000000 29 H 3.040490 2.396778 1.087390 0.000000 30 H 2.433163 2.578385 1.087922 1.746690 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 RotChk: IX=2 Diff= 1.50D-03 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 -1.404694 1.163824 -0.524632 2 6 0 1.434205 1.193757 0.561474 3 6 0 0.699829 -0.059556 0.270729 4 6 0 -0.697700 -0.083388 -0.127418 5 1 0 -0.961308 1.798205 -1.270328 6 1 0 0.886244 2.058416 0.884273 7 6 0 2.771662 1.377470 -0.121745 8 1 0 2.622329 1.564369 -1.185553 9 1 0 3.293994 2.234668 0.288368 10 6 0 3.631419 0.102388 0.039321 11 1 0 4.554526 0.205106 -0.521238 12 1 0 3.889897 -0.020483 1.086476 13 6 0 2.853748 -1.137958 -0.438931 14 1 0 3.467726 -2.026625 -0.335607 15 1 0 2.605279 -1.026065 -1.490008 16 6 0 1.544899 -1.310977 0.375398 17 1 0 1.008660 -2.183025 0.026686 18 1 0 1.811545 -1.479978 1.417489 19 6 0 -1.504542 -1.370268 -0.059023 20 1 0 -1.148966 -2.085137 -0.796978 21 1 0 -1.361952 -1.824971 0.918359 22 6 0 -3.014661 -1.116657 -0.265108 23 1 0 -3.572640 -1.991727 0.048116 24 1 0 -3.222922 -0.952333 -1.317686 25 6 0 -3.445294 0.127445 0.533161 26 1 0 -3.077169 0.042856 1.550868 27 1 0 -4.525307 0.208073 0.576130 28 6 0 -2.851383 1.384728 -0.138422 29 1 0 -3.430803 1.609849 -1.030615 30 1 0 -2.944058 2.243959 0.522417 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1517840 0.5036492 0.4318182 Leave Link 202 at Fri Mar 23 10:30:58 2018, MaxMem= 31457280000 cpu: 0.2 elap: 0.0 (Enter /apps/gaussian/g16-a03/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 144 symmetry adapted cartesian basis functions of A symmetry. There are 144 symmetry adapted basis functions of A symmetry. 144 basis functions, 234 primitive gaussians, 144 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 694.1394721178 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Fri Mar 23 10:30:58 2018, MaxMem= 31457280000 cpu: 1.3 elap: 0.1 (Enter /apps/gaussian/g16-a03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 6.14D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Leave Link 302 at Fri Mar 23 10:30:59 2018, MaxMem= 31457280000 cpu: 2.8 elap: 0.1 (Enter /apps/gaussian/g16-a03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 23 10:30:59 2018, MaxMem= 31457280000 cpu: 0.7 elap: 0.1 (Enter /apps/gaussian/g16-a03/l401.exe) Initial guess from the checkpoint file: "CAS_S1_opt.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000242 0.000112 -0.000005 Ang= 0.03 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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. Harris En= -463.182354309679 Leave Link 401 at Fri Mar 23 10:30:59 2018, MaxMem= 31457280000 cpu: 8.0 elap: 0.4 (Enter /apps/gaussian/g16-a03/l405.exe) Truncation Level= 99999 a= 2 b= 0 c= 2 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 4 no. active ELECTRONS (N)= 4 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 BOTTOM WEIGHT= 6 TOP WEIGHT= 14 Configuration 1 Symmetry 1 1100 Configuration 2 Symmetry 1 1ab0 Configuration 3 Symmetry 1 1010 Configuration 4 Symmetry 1 a1b0 Configuration 5 Symmetry 1 1a0b Configuration 6 Symmetry 1 ab10 Configuration 7 Symmetry 1 10ab Configuration 8 Symmetry 1 a10b Configuration 9 Symmetry 1 0110 Configuration 10 Symmetry 1 abab Configuration 11 Symmetry 1 1001 Configuration 12 Symmetry 1 aabb Configuration 13 Symmetry 1 01ab Configuration 14 Symmetry 1 ab01 Configuration 15 Symmetry 1 a01b Configuration 16 Symmetry 1 0101 Configuration 17 Symmetry 1 0a1b Configuration 18 Symmetry 1 a0b1 Configuration 19 Symmetry 1 0ab1 Configuration 20 Symmetry 1 0011 NO OF BASIS FUNCTIONS = 20 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 20 TERTIARY SPACE = 20 NO. OF ORBITALS = 4 NO. OF ELECTRONS = 4 NO. OF WEIGHTS = 9 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 3693 LenMCI= 1527. Leave Link 405 at Fri Mar 23 10:31:21 2018, MaxMem= 31457280000 cpu: 530.2 elap: 22.1 (Enter /apps/gaussian/g16-a03/l510.exe) Enter MCSCF program. NBasis= 144 NCore= 43 NVal= 4 NVirt= 97 IFrame=0 Acc= 1.00D-08. Memory needed for Incore Integrals: 60912900 Integrals KEPT IN MEMORY IBUJAK length= 229680 Integral file not found: evaluate integrals FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 2ND ORD PT ENERGY CV -0.000054 CU -0.000798 UV -0.000078 TOTAL -462.167093 ITN= 1 MaxIt= 64 E= -462.1661619734 DE=-4.62D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -462.1673302957 DE=-1.17D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -462.1674734503 DE=-1.43D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -462.1674964600 DE=-2.30D-05 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -462.1675009593 DE=-4.50D-06 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -462.1675022509 DE=-1.29D-06 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -462.1675026980 DE=-4.47D-07 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -462.1675028660 DE=-1.68D-07 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -462.1675029314 DE=-6.54D-08 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -462.1675029573 DE=-2.60D-08 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -462.1675029678 DE=-1.05D-08 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -462.1675029721 DE=-4.26D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -462.2801316 ( 1) 0.7650318 ( 3)-0.3454520 ( 4)-0.3157637 ( 2)-0.3090423 ( 10)-0.2251253 ( 16)-0.1259402 ( 12) 0.1007206 ( 17)-0.0674722 ( 5)-0.0665763 ( 20) 0.0648331 ( 19) 0.0554464 ( 18)-0.0455688 ( 7) 0.0452719 ( 13)-0.0370891 ( 6) 0.0283714 ( 11)-0.0266594 ( 9) 0.0107268 ( 15) 0.0081432 ( 14) 0.0051100 ( 8) 0.0010012 ( ( 2) EIGENVALUE -462.1675030 3.0648 eV ( 4) 0.6035495 ( 3)-0.4435396 ( 5)-0.3867190 ( 10) 0.3413882 ( 2)-0.1994066 ( 18) 0.1817116 ( 11) 0.1786084 ( 6)-0.1532699 ( 16)-0.1083817 ( 9) 0.1008748 ( 17)-0.0901810 ( 7) 0.0615325 ( 19) 0.0608720 ( 14) 0.0489915 ( 20) 0.0460651 ( 15)-0.0421705 ( 1) 0.0207487 ( 8) 0.0157298 ( 12)-0.0130942 ( 13) 0.0056473 ( Final one electron symbolic density matrix: 1 2 3 4 1 0.138625D+01 2 0.772685D-05 0.111757D+01 3 -0.805273D-06 -0.692990D-05 0.104615D+01 4 -0.121578D-05 0.400582D-06 -0.755874D-05 0.450034D+00 MCSCF converged. Leave Link 510 at Fri Mar 23 10:32:17 2018, MaxMem= 31457280000 cpu: 1253.5 elap: 52.3 (Enter /apps/gaussian/g16-a03/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. Leave Link 701 at Fri Mar 23 10:32:21 2018, MaxMem= 31457280000 cpu: 2.8 elap: 0.1 (Enter /apps/gaussian/g16-a03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 23 10:32:21 2018, MaxMem= 31457280000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-a03/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 300000000 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 300000000 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Mar 23 10:32:22 2018, MaxMem= 31457280000 cpu: 16.4 elap: 0.7 (Enter /apps/gaussian/g16-a03/l716.exe) Dipole =-9.67709557D-02-1.04961055D-01-1.26281640D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014741 -0.002621504 -0.000064005 2 6 0.000633476 0.001983337 -0.000782597 3 6 -0.001723084 -0.001386728 -0.000148868 4 6 -0.000029103 0.002698121 -0.000044962 5 1 0.000332582 0.000110115 0.000311372 6 1 0.000027231 -0.000153034 0.000416549 7 6 0.000484490 -0.000232688 0.000420805 8 1 -0.000003830 -0.000058696 0.000124194 9 1 -0.000050464 0.000055238 0.000098640 10 6 -0.000076331 0.000230547 -0.000149291 11 1 -0.000002250 0.000022397 -0.000149729 12 1 0.000104227 -0.000010178 -0.000106335 13 6 -0.000275519 -0.000084402 0.000246977 14 1 0.000030224 -0.000068766 0.000184992 15 1 0.000071848 -0.000135282 0.000067495 16 6 0.000243583 -0.000256471 -0.000208188 17 1 -0.000112604 -0.000019169 -0.000123441 18 1 0.000025994 -0.000017751 -0.000121541 19 6 -0.000137661 -0.000473649 -0.000100159 20 1 -0.000093851 0.000006104 -0.000125894 21 1 0.000255765 -0.000011012 0.000073687 22 6 0.000205592 0.000299444 0.000022942 23 1 0.000125501 -0.000103337 0.000123629 24 1 -0.000117108 -0.000049694 0.000017162 25 6 0.000306682 0.000060171 -0.000099196 26 1 -0.000286017 -0.000003242 0.000048429 27 1 -0.000090854 0.000105283 -0.000136123 28 6 0.000232865 0.000005324 0.000205061 29 1 -0.000080127 0.000052124 -0.000013582 30 1 0.000013485 0.000057399 0.000011976 ------------------------------------------------------------------- Cartesian Forces: Max 0.002698121 RMS 0.000541271 Leave Link 716 at Fri Mar 23 10:32:22 2018, MaxMem= 31457280000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-a03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002195821 RMS 0.000249952 Search for a local minimum. Step number 17 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .24995D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 DE= -8.70D-05 DEPred=-7.60D-05 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 1.45D-01 DXNew= 5.0454D+00 4.3520D-01 Trust test= 1.15D+00 RLast= 1.45D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00262 0.00299 0.00383 0.00510 0.00605 Eigenvalues --- 0.00744 0.00893 0.01360 0.01414 0.01566 Eigenvalues --- 0.01731 0.02932 0.03061 0.03105 0.03518 Eigenvalues --- 0.04195 0.04438 0.04609 0.04879 0.04896 Eigenvalues --- 0.04992 0.05245 0.05305 0.05758 0.05983 Eigenvalues --- 0.06158 0.06385 0.07164 0.07359 0.07713 Eigenvalues --- 0.07899 0.08034 0.08089 0.08481 0.08910 Eigenvalues --- 0.08991 0.09210 0.09271 0.09423 0.11048 Eigenvalues --- 0.11713 0.11985 0.12063 0.13434 0.15355 Eigenvalues --- 0.16413 0.17321 0.18363 0.18605 0.22125 Eigenvalues --- 0.22750 0.23045 0.23723 0.24570 0.25291 Eigenvalues --- 0.26680 0.27688 0.28022 0.28567 0.29719 Eigenvalues --- 0.30268 0.30831 0.31406 0.35048 0.35247 Eigenvalues --- 0.35298 0.35339 0.35421 0.35450 0.35471 Eigenvalues --- 0.35499 0.35517 0.35592 0.35640 0.35752 Eigenvalues --- 0.35787 0.35845 0.36012 0.36320 0.36750 Eigenvalues --- 0.37305 0.43074 0.59811 0.61008 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 RFO step: Lambda=-9.12312917D-05. NNeg= 0 NGDIIS= 4 SimSw= 2.50D-01 Rises=F DC= -8.70D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.9127611013D-02 NUsed= 4 OKEnD=T EnDIS=F InvSVX: RCond= 2.00D-04 Info= 0 Equed=N FErr= 1.02D-13 BErr= 5.30D-17 DidBck=F Rises=F RFO-DIIS coefs: 2.27507 -1.28605 -0.38636 0.39734 Iteration 1 RMS(Cart)= 0.01824006 RMS(Int)= 0.00017893 Iteration 2 RMS(Cart)= 0.00030568 RMS(Int)= 0.00008733 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00008733 ITry= 1 IFail=0 DXMaxC= 6.74D-02 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81129 -0.00220 -0.00162 -0.00201 -0.00360 2.80769 R2 2.03099 -0.00002 -0.00062 0.00004 -0.00058 2.03041 R3 2.86021 -0.00009 -0.00173 -0.00050 -0.00222 2.85800 R4 2.79950 0.00177 -0.00051 0.00288 0.00241 2.80190 R5 2.02835 0.00001 -0.00155 0.00060 -0.00095 2.02740 R6 2.85926 0.00006 0.00121 -0.00245 -0.00113 2.85812 R7 2.74640 -0.00064 -0.00317 -0.00099 -0.00416 2.74224 R8 2.86039 0.00030 0.00275 -0.00132 0.00137 2.86176 R9 2.87321 0.00025 0.00030 0.00017 0.00048 2.87369 R10 2.06051 -0.00013 -0.00040 0.00007 -0.00033 2.06018 R11 2.04912 0.00005 -0.00046 0.00022 -0.00024 2.04888 R12 2.92203 -0.00000 0.00068 -0.00052 0.00023 2.92226 R13 2.05007 0.00009 0.00001 0.00024 0.00025 2.05033 R14 2.05141 -0.00007 0.00006 -0.00020 -0.00015 2.05127 R15 2.91040 0.00029 0.00059 -0.00012 0.00044 2.91084 R16 2.05048 0.00008 -0.00025 0.00044 0.00019 2.05067 R17 2.05192 -0.00011 -0.00000 -0.00027 -0.00027 2.05165 R18 2.93130 -0.00025 -0.00015 -0.00107 -0.00133 2.92997 R19 2.04372 0.00012 0.00006 0.00035 0.00041 2.04413 R20 2.05765 -0.00010 -0.00037 0.00033 -0.00004 2.05761 R21 2.05455 0.00007 0.00021 0.00007 0.00028 2.05483 R22 2.05482 0.00011 0.00034 -0.00027 0.00007 2.05489 R23 2.91976 -0.00009 0.00063 -0.00006 0.00055 2.92031 R24 2.04859 0.00005 0.00052 -0.00038 0.00014 2.04873 R25 2.05128 0.00000 -0.00042 0.00046 0.00003 2.05132 R26 2.90948 -0.00007 0.00121 -0.00103 0.00018 2.90966 R27 2.05137 -0.00007 -0.00056 0.00028 -0.00027 2.05110 R28 2.04822 0.00009 0.00048 -0.00011 0.00037 2.04859 R29 2.91809 -0.00026 0.00078 -0.00052 0.00023 2.91832 R30 2.05487 0.00007 -0.00016 0.00022 0.00005 2.05492 R31 2.05588 0.00005 0.00048 -0.00003 0.00045 2.05632 A1 2.07607 -0.00039 -0.00292 0.00380 0.00075 2.07683 A2 2.10420 0.00050 0.00180 -0.00001 0.00173 2.10593 A3 2.07741 -0.00005 0.00728 -0.00191 0.00528 2.08269 A4 2.07999 -0.00001 0.00501 0.00004 0.00441 2.08439 A5 2.04013 -0.00016 0.00321 0.00121 0.00427 2.04440 A6 2.08203 0.00030 0.00738 0.00082 0.00760 2.08962 A7 2.14638 0.00026 0.00179 -0.00133 0.00065 2.14704 A8 1.99228 -0.00015 0.00068 0.00027 0.00121 1.99349 A9 2.14390 -0.00012 -0.00251 0.00099 -0.00132 2.14259 A10 2.11342 0.00040 0.00067 0.00190 0.00257 2.11599 A11 2.05941 0.00012 -0.00271 -0.00017 -0.00279 2.05662 A12 2.10813 -0.00051 0.00182 -0.00143 0.00039 2.10852 A13 1.91803 -0.00010 -0.00064 0.00117 0.00051 1.91854 A14 1.92944 -0.00004 0.00055 -0.00133 -0.00091 1.92853 A15 1.92232 0.00009 -0.00070 0.00092 0.00052 1.92284 A16 1.87493 0.00004 0.00070 -0.00005 0.00070 1.87563 A17 1.89560 -0.00007 -0.00077 -0.00036 -0.00122 1.89438 A18 1.92265 0.00007 0.00083 -0.00035 0.00040 1.92306 A19 1.91901 -0.00005 -0.00043 -0.00045 -0.00091 1.91810 A20 1.90308 -0.00008 0.00080 -0.00038 0.00038 1.90347 A21 1.92944 0.00025 0.00111 0.00087 0.00209 1.93153 A22 1.88236 0.00004 -0.00064 0.00046 -0.00016 1.88220 A23 1.92352 -0.00006 -0.00152 -0.00000 -0.00160 1.92192 A24 1.90564 -0.00010 0.00065 -0.00051 0.00017 1.90580 A25 1.92229 -0.00005 -0.00160 -0.00002 -0.00162 1.92067 A26 1.91043 -0.00003 0.00059 -0.00072 -0.00014 1.91029 A27 1.93143 0.00019 0.00304 0.00082 0.00390 1.93533 A28 1.88184 0.00004 -0.00051 0.00031 -0.00021 1.88164 A29 1.91357 -0.00007 -0.00204 -0.00006 -0.00211 1.91147 A30 1.90349 -0.00008 0.00044 -0.00036 0.00008 1.90356 A31 1.92044 0.00009 0.00318 0.00023 0.00332 1.92376 A32 1.94714 -0.00005 -0.00130 -0.00099 -0.00224 1.94490 A33 1.90839 0.00001 0.00111 -0.00086 0.00026 1.90865 A34 1.91670 0.00004 -0.00313 0.00129 -0.00183 1.91487 A35 1.88926 -0.00014 0.00005 -0.00005 0.00004 1.88930 A36 1.88059 0.00005 0.00007 0.00040 0.00045 1.88104 A37 1.93096 0.00014 0.00062 0.00062 0.00121 1.93217 A38 1.90157 -0.00007 -0.00007 -0.00054 -0.00058 1.90099 A39 1.95383 -0.00028 0.00029 -0.00153 -0.00122 1.95260 A40 1.86738 -0.00002 -0.00025 0.00042 0.00017 1.86755 A41 1.91457 -0.00000 -0.00214 0.00090 -0.00126 1.91331 A42 1.89304 0.00025 0.00157 0.00021 0.00178 1.89482 A43 1.90925 -0.00002 0.00037 -0.00190 -0.00153 1.90773 A44 1.91953 -0.00007 -0.00174 0.00160 -0.00019 1.91934 A45 1.91437 0.00009 0.00306 0.00025 0.00339 1.91776 A46 1.87929 0.00003 -0.00072 0.00055 -0.00016 1.87912 A47 1.93745 -0.00001 -0.00020 -0.00108 -0.00133 1.93613 A48 1.90368 -0.00002 -0.00089 0.00062 -0.00027 1.90341 A49 1.90526 0.00005 -0.00013 0.00082 0.00072 1.90598 A50 1.93839 0.00007 -0.00146 -0.00023 -0.00173 1.93666 A51 1.90165 -0.00015 0.00316 -0.00093 0.00228 1.90393 A52 1.88235 -0.00006 -0.00218 0.00104 -0.00113 1.88122 A53 1.91851 0.00003 0.00089 0.00037 0.00122 1.91974 A54 1.91762 0.00005 -0.00034 -0.00105 -0.00137 1.91625 A55 1.93881 -0.00019 0.00081 -0.00127 -0.00047 1.93834 A56 1.90728 0.00004 -0.00038 0.00007 -0.00028 1.90699 A57 1.93017 0.00009 0.00001 0.00152 0.00151 1.93168 A58 1.89701 0.00007 0.00095 -0.00064 0.00031 1.89732 A59 1.92422 0.00004 -0.00025 -0.00025 -0.00050 1.92372 A60 1.86449 -0.00004 -0.00121 0.00061 -0.00059 1.86390 D1 0.89921 -0.00021 -0.01751 -0.00863 -0.02604 0.87317 D2 -2.31347 -0.00017 -0.01955 -0.00377 -0.02326 -2.33672 D3 -2.48541 0.00006 0.01445 -0.00006 0.01440 -2.47101 D4 0.58511 0.00009 0.01241 0.00480 0.01718 0.60229 D5 -0.10656 -0.00006 -0.01790 -0.00095 -0.01889 -0.12545 D6 -2.19949 -0.00006 -0.01934 0.00060 -0.01881 -2.21829 D7 2.03600 -0.00008 -0.01765 -0.00109 -0.01880 2.01720 D8 2.79183 0.00016 0.01256 0.00842 0.02106 2.81289 D9 0.69890 0.00016 0.01113 0.00996 0.02114 0.72004 D10 -1.34880 0.00014 0.01282 0.00828 0.02115 -1.32765 D11 0.44647 0.00016 0.00652 0.00398 0.01054 0.45701 D12 -2.73191 0.00016 0.03296 0.00217 0.03511 -2.69680 D13 -2.27100 -0.00023 -0.03273 -0.00135 -0.03402 -2.30502 D14 0.83380 -0.00024 -0.00628 -0.00316 -0.00945 0.82435 D15 1.24519 0.00017 -0.00026 0.00481 0.00467 1.24986 D16 -2.97136 0.00013 0.00058 0.00466 0.00529 -2.96607 D17 -0.84254 0.00026 0.00153 0.00395 0.00554 -0.83700 D18 -1.47177 -0.00015 -0.03887 -0.00033 -0.03922 -1.51099 D19 0.59487 -0.00018 -0.03803 -0.00048 -0.03860 0.55627 D20 2.72369 -0.00006 -0.03708 -0.00119 -0.03835 2.68534 D21 0.21149 0.00001 0.01546 -0.00628 0.00916 0.22065 D22 -2.85705 -0.00005 0.01781 -0.01133 0.00642 -2.85063 D23 -2.89015 0.00001 -0.01331 -0.00429 -0.01754 -2.90769 D24 0.32450 -0.00005 -0.01095 -0.00935 -0.02028 0.30422 D25 -0.87462 0.00013 0.01026 0.00180 0.01195 -0.86267 D26 -3.00653 0.00005 0.01289 0.00067 0.01349 -2.99304 D27 1.19820 0.00002 0.01290 0.00135 0.01416 1.21236 D28 2.23024 0.00014 0.03652 -0.00007 0.03650 2.26674 D29 0.09833 0.00006 0.03915 -0.00119 0.03804 0.13637 D30 -1.98012 0.00002 0.03916 -0.00051 0.03870 -1.94142 D31 2.02158 -0.00015 -0.00586 -0.00426 -0.01013 2.01145 D32 -2.21336 -0.00013 -0.00584 -0.00372 -0.00958 -2.22294 D33 -0.11969 -0.00004 -0.00374 -0.00478 -0.00851 -0.12820 D34 -1.19087 -0.00007 -0.00801 0.00073 -0.00726 -1.19813 D35 0.85738 -0.00006 -0.00799 0.00127 -0.00671 0.85067 D36 2.95105 0.00003 -0.00590 0.00021 -0.00564 2.94541 D37 3.05883 -0.00008 -0.00355 -0.00271 -0.00620 3.05263 D38 -1.16398 -0.00012 -0.00409 -0.00265 -0.00669 -1.17068 D39 0.93112 -0.00014 -0.00206 -0.00298 -0.00495 0.92617 D40 0.95754 0.00002 -0.00188 -0.00448 -0.00637 0.95116 D41 3.01791 -0.00001 -0.00243 -0.00441 -0.00687 3.01105 D42 -1.17017 -0.00003 -0.00040 -0.00475 -0.00513 -1.17529 D43 -1.09152 -0.00002 -0.00275 -0.00400 -0.00673 -1.09825 D44 0.96885 -0.00006 -0.00330 -0.00394 -0.00722 0.96163 D45 3.06396 -0.00008 -0.00127 -0.00427 -0.00548 3.05848 D46 3.12824 0.00009 0.00600 0.00090 0.00689 3.13512 D47 1.06213 0.00009 0.00724 0.00097 0.00819 1.07032 D48 -1.03624 0.00009 0.00437 0.00136 0.00573 -1.03051 D49 1.00319 0.00003 0.00683 0.00090 0.00772 1.01091 D50 -1.06292 0.00003 0.00807 0.00096 0.00903 -1.05389 D51 3.12190 0.00003 0.00521 0.00135 0.00657 3.12846 D52 -1.06138 0.00008 0.00810 0.00064 0.00876 -1.05261 D53 -3.12749 0.00008 0.00934 0.00071 0.01007 -3.11742 D54 1.05733 0.00008 0.00648 0.00110 0.00761 1.06494 D55 0.98864 -0.00005 -0.00852 -0.00047 -0.00901 0.97963 D56 3.13848 -0.00002 -0.01011 -0.00070 -0.01084 3.12764 D57 -1.09588 -0.00002 -0.01174 0.00047 -0.01129 -1.10718 D58 3.11248 -0.00004 -0.00989 -0.00000 -0.00989 3.10259 D59 -1.02086 -0.00002 -0.01149 -0.00023 -0.01173 -1.03258 D60 1.02796 -0.00002 -0.01312 0.00094 -0.01218 1.01578 D61 -1.11388 -0.00008 -0.01144 0.00013 -0.01132 -1.12519 D62 1.03597 -0.00005 -0.01304 -0.00010 -0.01315 1.02282 D63 3.08479 -0.00005 -0.01467 0.00107 -0.01360 3.07119 D64 -2.88048 0.00001 0.00096 0.00397 0.00489 -2.87559 D65 1.34208 0.00003 0.00265 0.00350 0.00611 1.34819 D66 -0.75158 0.00004 0.00289 0.00158 0.00443 -0.74714 D67 1.25215 0.00002 0.00151 0.00360 0.00509 1.25725 D68 -0.80848 0.00005 0.00320 0.00312 0.00632 -0.80216 D69 -2.90213 0.00006 0.00344 0.00121 0.00463 -2.89750 D70 -0.78182 -0.00009 0.00211 0.00248 0.00458 -0.77724 D71 -2.84245 -0.00006 0.00380 0.00201 0.00580 -2.83665 D72 1.34708 -0.00006 0.00404 0.00009 0.00412 1.35120 D73 -0.86060 -0.00014 -0.01216 0.00194 -0.01025 -0.87085 D74 -2.93386 -0.00015 -0.00850 0.00028 -0.00825 -2.94211 D75 1.23471 -0.00016 -0.00923 0.00233 -0.00695 1.22776 D76 1.25136 -0.00012 -0.00980 -0.00096 -0.01077 1.24059 D77 -0.82190 -0.00012 -0.00614 -0.00263 -0.00877 -0.83067 D78 -2.93652 -0.00013 -0.00687 -0.00057 -0.00747 -2.94398 D79 -2.96390 -0.00010 -0.01136 -0.00055 -0.01193 -2.97583 D80 1.24603 -0.00010 -0.00770 -0.00222 -0.00993 1.23609 D81 -0.86859 -0.00012 -0.00843 -0.00017 -0.00863 -0.87722 D82 -0.76849 0.00007 0.01609 -0.00193 0.01409 -0.75440 D83 1.33054 0.00005 0.01671 -0.00304 0.01365 1.34419 D84 -2.91448 0.00006 0.01568 -0.00282 0.01284 -2.90164 D85 1.31862 0.00006 0.01843 -0.00128 0.01711 1.33573 D86 -2.86554 0.00004 0.01905 -0.00238 0.01667 -2.84887 D87 -0.82737 0.00005 0.01802 -0.00216 0.01586 -0.81151 D88 -2.89574 0.00005 0.01608 -0.00041 0.01563 -2.88011 D89 -0.79672 0.00002 0.01671 -0.00151 0.01519 -0.78152 D90 1.24146 0.00003 0.01568 -0.00129 0.01438 1.25584 Item Value Threshold Converged? Maximum Force 0.002196 0.000450 NO RMS Force 0.000250 0.000300 YES Maximum Displacement 0.067441 0.001800 NO RMS Displacement 0.018234 0.001200 NO Predicted change in Energy=-3.733953D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Mar 23 10:32:22 2018, MaxMem= 31457280000 cpu: 1.2 elap: 0.1 (Enter /apps/gaussian/g16-a03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.333147 1.276597 -0.249866 2 6 0 1.587229 1.035940 0.567919 3 6 0 0.723685 -0.140749 0.306952 4 6 0 -0.699797 -0.034487 0.045816 5 1 0 -0.897118 1.907751 -1.002169 6 1 0 1.154035 1.926556 0.980431 7 6 0 2.888229 1.120418 -0.198750 8 1 0 2.688337 1.350214 -1.245542 9 1 0 3.510507 1.915745 0.195919 10 6 0 3.638464 -0.229854 -0.126345 11 1 0 4.525247 -0.193529 -0.750437 12 1 0 3.958373 -0.403242 0.896333 13 6 0 2.722966 -1.385149 -0.573367 14 1 0 3.261072 -2.326259 -0.524921 15 1 0 2.420197 -1.228430 -1.604135 16 6 0 1.457922 -1.465166 0.319511 17 1 0 0.822696 -2.272531 -0.019220 18 1 0 1.772334 -1.693888 1.336567 19 6 0 -1.604904 -1.251486 0.156256 20 1 0 -1.389217 -1.964189 -0.636149 21 1 0 -1.405605 -1.754665 1.099408 22 6 0 -3.099999 -0.863041 0.112148 23 1 0 -3.697767 -1.698643 0.458269 24 1 0 -3.396782 -0.646435 -0.909289 25 6 0 -3.342725 0.384391 0.981490 26 1 0 -2.894962 0.231450 1.958322 27 1 0 -4.403310 0.555656 1.126517 28 6 0 -2.704114 1.611012 0.294127 29 1 0 -3.347397 1.926716 -0.523794 30 1 0 -2.648202 2.445510 0.990244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.042250 0.000000 3 C 2.559193 1.482703 0.000000 4 C 1.485766 2.578545 1.451132 0.000000 5 H 1.074447 3.065488 2.921840 2.215739 0.000000 6 H 2.849938 1.072856 2.216421 2.855851 2.852768 7 C 4.224574 1.512455 2.555685 3.777241 3.948953 8 H 4.143564 2.144725 2.914286 3.881296 3.636698 9 H 4.905937 2.147426 3.465237 4.642477 4.567564 10 C 5.196303 2.508346 2.948156 4.346069 5.089983 11 H 6.060744 3.446970 3.946230 5.287759 5.820721 12 H 5.668846 2.793103 3.298406 4.749516 5.702701 13 C 4.862262 2.907594 2.514084 3.731351 4.912440 14 H 5.844918 3.911576 3.450623 4.611555 5.953583 15 H 4.711348 3.246387 2.777311 3.725883 4.604626 16 C 3.953671 2.516736 1.514379 2.603363 4.320836 17 H 4.158986 3.446045 2.158863 2.707592 4.625874 18 H 4.580891 2.842014 2.138227 3.245163 5.056429 19 C 2.574877 3.948607 2.584332 1.520692 3.438559 20 H 3.264207 4.394290 2.945968 2.159659 3.920210 21 H 3.318786 4.126380 2.786860 2.137109 4.253055 22 C 2.798369 5.077791 3.896179 2.540053 3.711021 23 H 3.865868 5.951568 4.690328 3.453601 4.794016 24 H 2.896805 5.463780 4.325876 2.925822 3.575025 25 C 2.520055 4.989991 4.155294 2.834787 3.498075 26 H 2.899603 4.761351 3.995017 2.923551 3.945361 27 H 3.440943 6.035666 5.238583 3.902845 4.318894 28 C 1.512386 4.338352 3.849498 2.605112 2.243584 29 H 2.134220 5.131847 4.640932 3.343734 2.496611 30 H 2.152580 4.483762 4.304096 3.292205 2.706509 6 7 8 9 10 6 H 0.000000 7 C 2.246721 0.000000 8 H 2.764273 1.090200 0.000000 9 H 2.483654 1.084222 1.753168 0.000000 10 C 3.470943 1.546392 2.156840 2.173435 0.000000 11 H 4.342319 2.170401 2.450002 2.524742 1.084986 12 H 3.646827 2.160082 3.045525 2.463506 1.085483 13 C 3.980354 2.538802 2.816954 3.479644 1.540348 14 H 4.979169 3.482094 3.789957 4.310037 2.167072 15 H 4.270490 2.776914 2.617230 3.783491 2.159906 16 C 3.468853 2.999937 3.448142 3.957138 2.545496 17 H 4.329136 3.976275 4.255440 4.981191 3.480310 18 H 3.690087 3.394516 4.095474 4.165546 2.786745 19 C 4.288468 5.093153 5.212082 6.016673 5.349439 20 H 4.921316 5.291754 5.289903 6.305039 5.342789 21 H 4.485231 5.328070 5.647958 6.201319 5.410190 22 C 5.160675 6.315825 6.344025 7.171294 6.772347 23 H 6.079038 7.194035 7.278794 8.067952 7.504626 24 H 5.558889 6.567191 6.413138 7.449623 7.090925 25 C 4.753854 6.384317 6.501246 7.066043 7.095181 26 H 4.497113 6.236067 6.533728 6.853681 6.873448 27 H 5.725800 7.432486 7.519937 8.083586 8.176602 28 C 3.931398 5.635416 5.614011 6.222863 6.617694 29 H 4.746112 6.295936 6.106010 6.895575 7.321954 30 H 3.837501 5.815638 5.888723 6.232279 6.922898 11 12 13 14 15 11 H 0.000000 12 H 1.754188 0.000000 13 C 2.167839 2.156476 0.000000 14 H 2.489484 2.490819 1.085170 0.000000 15 H 2.496208 3.049469 1.085686 1.754139 0.000000 16 C 3.488601 2.777168 1.550475 2.169308 2.163894 17 H 4.308806 3.763635 2.169229 2.490843 2.480749 18 H 3.766323 2.576497 2.155660 2.466043 3.046983 19 C 6.286502 5.676027 4.390976 5.029598 4.393284 20 H 6.174883 5.777696 4.153225 4.665689 3.998746 21 H 6.405784 5.535327 4.469879 4.974237 4.714110 22 C 7.703030 7.116668 5.886378 6.558207 5.792383 23 H 8.446556 7.777303 6.510635 7.055920 6.473338 24 H 7.936554 7.577447 6.173318 6.877250 5.887170 25 C 8.077038 7.343954 6.507032 7.295686 6.519043 26 H 7.910593 6.964112 6.370554 7.113728 6.563023 27 H 9.154418 8.419633 7.578927 8.353169 7.563047 28 C 7.524037 6.986315 6.259610 7.194191 6.158278 29 H 8.156306 7.798701 6.915216 7.858731 6.662374 30 H 7.839188 7.195210 6.779990 7.745000 6.776231 16 17 18 19 20 16 C 0.000000 17 H 1.081707 0.000000 18 H 1.088839 1.753511 0.000000 19 C 3.074607 2.639425 3.604801 0.000000 20 H 3.044422 2.316945 3.736319 1.087369 0.000000 21 H 2.981918 2.546535 3.187356 1.087403 1.748236 22 C 4.602194 4.170306 5.092066 1.545362 2.167776 23 H 5.162838 4.581695 5.540166 2.161305 2.568593 24 H 5.074290 4.608731 5.732433 2.170783 2.416899 25 C 5.187031 5.040971 5.532554 2.525298 3.456700 26 H 4.950939 4.899140 5.086960 2.666607 3.717443 27 H 6.252121 6.051652 6.575953 3.469618 4.305969 28 C 5.175524 5.255328 5.661063 3.069392 3.921279 29 H 5.941979 5.939524 6.540746 3.687780 4.357319 30 H 5.709949 5.943573 6.065946 3.930876 4.865762 21 22 23 24 25 21 H 0.000000 22 C 2.154216 0.000000 23 H 2.380800 1.084139 0.000000 24 H 3.037733 1.085510 1.751556 0.000000 25 C 2.888234 1.539726 2.176889 2.154198 0.000000 26 H 2.626893 2.155994 2.572920 3.040674 1.085396 27 H 3.784779 2.177215 2.454834 2.569558 1.084069 28 C 3.696266 2.512126 3.459495 2.650295 1.544310 29 H 4.467427 2.871998 3.772325 2.602335 2.155150 30 H 4.381487 3.452778 4.307968 3.705228 2.175006 26 27 28 29 30 26 H 0.000000 27 H 1.752748 0.000000 28 C 2.170060 2.166545 0.000000 29 H 3.039659 2.391294 1.087418 0.000000 30 H 2.429017 2.582735 1.088160 1.746520 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 RotChk: IX=2 Diff= 1.49D-03 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 -1.416049 1.159166 -0.538139 2 6 0 1.430487 1.199488 0.534657 3 6 0 0.697219 -0.055474 0.241746 4 6 0 -0.701474 -0.082387 -0.143894 5 1 0 -0.970852 1.805662 -1.271814 6 1 0 0.887944 2.059277 0.877335 7 6 0 2.782125 1.377589 -0.120229 8 1 0 2.656584 1.560319 -1.187649 9 1 0 3.296769 2.235159 0.298403 10 6 0 3.635778 0.101263 0.063069 11 1 0 4.567865 0.198735 -0.483656 12 1 0 3.877730 -0.015363 1.114797 13 6 0 2.865559 -1.142037 -0.420294 14 1 0 3.475809 -2.030320 -0.293246 15 1 0 2.642758 -1.040716 -1.478030 16 6 0 1.538072 -1.309093 0.363186 17 1 0 1.006665 -2.178273 -0.000438 18 1 0 1.779800 -1.481455 1.410769 19 6 0 -1.505357 -1.371064 -0.069146 20 1 0 -1.160323 -2.083218 -0.814907 21 1 0 -1.347860 -1.828876 0.904531 22 6 0 -3.018435 -1.117422 -0.254632 23 1 0 -3.570765 -1.992803 0.067854 24 1 0 -3.241244 -0.955688 -1.304647 25 6 0 -3.442846 0.126881 0.546831 26 1 0 -3.071708 0.040653 1.563151 27 1 0 -4.522845 0.207757 0.594439 28 6 0 -2.853282 1.385943 -0.125531 29 1 0 -3.446420 1.621302 -1.006025 30 1 0 -2.930691 2.240725 0.543384 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1544693 0.5026221 0.4307711 Leave Link 202 at Fri Mar 23 10:32:22 2018, MaxMem= 31457280000 cpu: 0.2 elap: 0.0 (Enter /apps/gaussian/g16-a03/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 144 symmetry adapted cartesian basis functions of A symmetry. There are 144 symmetry adapted basis functions of A symmetry. 144 basis functions, 234 primitive gaussians, 144 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 693.9030472538 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Fri Mar 23 10:32:22 2018, MaxMem= 31457280000 cpu: 1.0 elap: 0.1 (Enter /apps/gaussian/g16-a03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 6.09D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Leave Link 302 at Fri Mar 23 10:32:23 2018, MaxMem= 31457280000 cpu: 2.7 elap: 0.1 (Enter /apps/gaussian/g16-a03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 23 10:32:23 2018, MaxMem= 31457280000 cpu: 0.6 elap: 0.0 (Enter /apps/gaussian/g16-a03/l401.exe) Initial guess from the checkpoint file: "CAS_S1_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000404 0.000142 0.000057 Ang= 0.05 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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. Harris En= -463.183843069042 Leave Link 401 at Fri Mar 23 10:32:23 2018, MaxMem= 31457280000 cpu: 8.2 elap: 0.4 (Enter /apps/gaussian/g16-a03/l405.exe) Truncation Level= 99999 a= 2 b= 0 c= 2 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 4 no. active ELECTRONS (N)= 4 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 BOTTOM WEIGHT= 6 TOP WEIGHT= 14 Configuration 1 Symmetry 1 1100 Configuration 2 Symmetry 1 1ab0 Configuration 3 Symmetry 1 1010 Configuration 4 Symmetry 1 a1b0 Configuration 5 Symmetry 1 1a0b Configuration 6 Symmetry 1 ab10 Configuration 7 Symmetry 1 10ab Configuration 8 Symmetry 1 a10b Configuration 9 Symmetry 1 0110 Configuration 10 Symmetry 1 abab Configuration 11 Symmetry 1 1001 Configuration 12 Symmetry 1 aabb Configuration 13 Symmetry 1 01ab Configuration 14 Symmetry 1 ab01 Configuration 15 Symmetry 1 a01b Configuration 16 Symmetry 1 0101 Configuration 17 Symmetry 1 0a1b Configuration 18 Symmetry 1 a0b1 Configuration 19 Symmetry 1 0ab1 Configuration 20 Symmetry 1 0011 NO OF BASIS FUNCTIONS = 20 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 20 TERTIARY SPACE = 20 NO. OF ORBITALS = 4 NO. OF ELECTRONS = 4 NO. OF WEIGHTS = 9 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 3693 LenMCI= 1527. Leave Link 405 at Fri Mar 23 10:32:47 2018, MaxMem= 31457280000 cpu: 567.7 elap: 23.7 (Enter /apps/gaussian/g16-a03/l510.exe) Enter MCSCF program. NBasis= 144 NCore= 43 NVal= 4 NVirt= 97 IFrame=0 Acc= 1.00D-08. Memory needed for Incore Integrals: 60912900 Integrals KEPT IN MEMORY IBUJAK length= 229680 Integral file not found: evaluate integrals FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 2ND ORD PT ENERGY CV -0.000045 CU -0.000530 UV -0.000071 TOTAL -462.167286 ITN= 1 MaxIt= 64 E= -462.1666405095 DE=-4.62D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -462.1674701939 DE=-8.30D-04 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -462.1675629905 DE=-9.28D-05 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -462.1675788791 DE=-1.59D-05 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -462.1675829964 DE=-4.12D-06 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -462.1675843644 DE=-1.37D-06 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -462.1675848738 DE=-5.09D-07 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -462.1675850730 DE=-1.99D-07 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -462.1675851527 DE=-7.96D-08 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -462.1675851849 DE=-3.23D-08 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -462.1675851982 DE=-1.32D-08 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -462.1675852036 DE=-5.46D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -462.2813628 ( 1) 0.7649032 ( 3)-0.3410391 ( 2)-0.3185558 ( 4)-0.3128519 ( 10)-0.2251540 ( 16)-0.1246715 ( 12) 0.1013910 ( 17)-0.0663966 ( 20) 0.0639519 ( 5)-0.0630276 ( 19) 0.0565984 ( 18)-0.0443977 ( 7) 0.0432493 ( 13)-0.0356544 ( 6) 0.0321315 ( 11)-0.0272862 ( 9) 0.0097926 ( 15) 0.0080077 ( 14) 0.0043236 ( 8) 0.0010128 ( ( 2) EIGENVALUE -462.1675852 3.0960 eV ( 4) 0.6017941 ( 3)-0.4451583 ( 5)-0.3882633 ( 10) 0.3395662 ( 2)-0.2004127 ( 18) 0.1799182 ( 11) 0.1784655 ( 6)-0.1545446 ( 16)-0.1079213 ( 9) 0.1019467 ( 17)-0.0902130 ( 7) 0.0650643 ( 19) 0.0610658 ( 14) 0.0485935 ( 20) 0.0455978 ( 15)-0.0432818 ( 1) 0.0189160 ( 8) 0.0181524 ( 12)-0.0141622 ( 13) 0.0034734 ( Final one electron symbolic density matrix: 1 2 3 4 1 0.138952D+01 2 0.187796D-04 0.111432D+01 3 -0.171690D-05 -0.170780D-04 0.104724D+01 4 -0.397377D-05 -0.127856D-05 -0.160569D-04 0.448915D+00 MCSCF converged. Leave Link 510 at Fri Mar 23 10:33:42 2018, MaxMem= 31457280000 cpu: 1237.3 elap: 51.6 (Enter /apps/gaussian/g16-a03/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. Leave Link 701 at Fri Mar 23 10:33:46 2018, MaxMem= 31457280000 cpu: 2.6 elap: 0.1 (Enter /apps/gaussian/g16-a03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 23 10:33:46 2018, MaxMem= 31457280000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-a03/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 300000000 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 300000000 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Mar 23 10:33:47 2018, MaxMem= 31457280000 cpu: 15.4 elap: 0.7 (Enter /apps/gaussian/g16-a03/l716.exe) Dipole =-8.98511271D-02-1.00309364D-01-1.03020344D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000456050 -0.001706126 -0.000313980 2 6 0.000638937 0.000612794 -0.000347825 3 6 0.000008515 -0.000881718 0.000089492 4 6 -0.000922023 0.001679648 0.000027019 5 1 0.000016531 0.000247070 0.000245200 6 1 -0.000081684 0.000049798 0.000082481 7 6 -0.000144498 -0.000239605 0.000232798 8 1 -0.000005316 0.000044765 0.000028425 9 1 0.000085818 0.000039161 0.000001105 10 6 -0.000014027 0.000075525 0.000035246 11 1 -0.000009643 0.000012646 -0.000034056 12 1 0.000039266 -0.000006692 -0.000011469 13 6 -0.000120671 0.000016177 0.000056000 14 1 0.000037207 -0.000013471 0.000026438 15 1 0.000024316 -0.000030725 -0.000012399 16 6 0.000094170 0.000126500 -0.000191866 17 1 0.000010994 -0.000018066 0.000031107 18 1 -0.000010206 -0.000020942 0.000021699 19 6 -0.000128149 -0.000134855 -0.000030981 20 1 0.000002176 0.000079990 -0.000063080 21 1 0.000036396 0.000003372 0.000017581 22 6 0.000023105 0.000071670 0.000014688 23 1 0.000009141 -0.000037140 0.000048784 24 1 -0.000041898 -0.000016548 0.000031666 25 6 0.000020731 -0.000075252 0.000014430 26 1 -0.000030613 -0.000036654 0.000029045 27 1 0.000004447 0.000025642 -0.000077789 28 6 0.000030213 0.000138740 0.000117552 29 1 -0.000058007 0.000022797 -0.000029372 30 1 0.000028722 -0.000028501 -0.000037940 ------------------------------------------------------------------- Cartesian Forces: Max 0.001706126 RMS 0.000317560 Leave Link 716 at Fri Mar 23 10:33:47 2018, MaxMem= 31457280000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-a03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001285934 RMS 0.000131344 Search for a local minimum. Step number 18 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .13134D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 DE= -8.22D-05 DEPred=-3.73D-05 R= 2.20D+00 TightC=F SS= 1.41D+00 RLast= 1.51D-01 DXNew= 5.0454D+00 4.5315D-01 Trust test= 2.20D+00 RLast= 1.51D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00234 0.00310 0.00379 0.00492 0.00567 Eigenvalues --- 0.00700 0.00860 0.01272 0.01426 0.01523 Eigenvalues --- 0.01758 0.02872 0.03044 0.03089 0.03526 Eigenvalues --- 0.04198 0.04433 0.04606 0.04872 0.04890 Eigenvalues --- 0.04998 0.05241 0.05299 0.05755 0.05974 Eigenvalues --- 0.06130 0.06363 0.07160 0.07390 0.07739 Eigenvalues --- 0.07928 0.08071 0.08118 0.08515 0.08915 Eigenvalues --- 0.09011 0.09208 0.09274 0.09428 0.11129 Eigenvalues --- 0.11722 0.11994 0.12081 0.13595 0.15602 Eigenvalues --- 0.16456 0.17339 0.18388 0.18795 0.22097 Eigenvalues --- 0.22759 0.23089 0.23683 0.24583 0.25097 Eigenvalues --- 0.26757 0.27676 0.28049 0.28624 0.29709 Eigenvalues --- 0.30265 0.30883 0.31679 0.35053 0.35258 Eigenvalues --- 0.35297 0.35338 0.35422 0.35450 0.35469 Eigenvalues --- 0.35496 0.35517 0.35595 0.35639 0.35777 Eigenvalues --- 0.35785 0.35836 0.36019 0.36321 0.36833 Eigenvalues --- 0.37354 0.42622 0.53955 0.62754 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 RFO step: Lambda=-2.89914325D-05. NNeg= 0 NGDIIS= 5 SimSw= 2.50D-01 Rises=F DC= -8.22D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.6040094026D-02 NUsed= 5 OKEnD=T EnDIS=F InvSVX: RCond= 9.06D-06 Info= 0 Equed=N FErr= 1.79D-12 BErr= 4.00D-17 DidBck=F Rises=F RFO-DIIS coefs: 1.73219 -0.91221 0.07797 0.28836 -0.18632 Iteration 1 RMS(Cart)= 0.01187779 RMS(Int)= 0.00008154 Iteration 2 RMS(Cart)= 0.00011858 RMS(Int)= 0.00005680 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005680 ITry= 1 IFail=0 DXMaxC= 4.26D-02 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80769 -0.00129 -0.00138 -0.00158 -0.00294 2.80475 R2 2.03041 -0.00002 -0.00033 -0.00015 -0.00049 2.02992 R3 2.85800 0.00012 -0.00138 0.00068 -0.00067 2.85732 R4 2.80190 0.00071 0.00188 0.00036 0.00229 2.80419 R5 2.02740 0.00011 -0.00028 0.00005 -0.00023 2.02717 R6 2.85812 -0.00020 -0.00134 0.00002 -0.00132 2.85680 R7 2.74224 0.00056 -0.00261 0.00207 -0.00055 2.74170 R8 2.86176 -0.00002 0.00002 0.00037 0.00043 2.86219 R9 2.87369 0.00017 0.00052 -0.00003 0.00049 2.87418 R10 2.06018 -0.00002 -0.00005 -0.00004 -0.00009 2.06009 R11 2.04888 0.00008 -0.00014 0.00028 0.00014 2.04902 R12 2.92226 -0.00008 -0.00004 -0.00008 -0.00016 2.92210 R13 2.05033 0.00001 0.00014 -0.00010 0.00004 2.05037 R14 2.05127 0.00000 -0.00003 0.00004 0.00000 2.05127 R15 2.91084 0.00006 -0.00040 0.00039 -0.00005 2.91078 R16 2.05067 0.00003 0.00016 -0.00007 0.00009 2.05076 R17 2.05165 0.00000 -0.00010 0.00011 0.00001 2.05166 R18 2.92997 -0.00007 -0.00100 0.00039 -0.00061 2.92936 R19 2.04413 -0.00000 0.00022 -0.00010 0.00012 2.04424 R20 2.05761 0.00002 0.00025 -0.00011 0.00015 2.05775 R21 2.05483 -0.00001 0.00011 -0.00006 0.00005 2.05488 R22 2.05489 0.00002 -0.00010 0.00001 -0.00009 2.05481 R23 2.92031 -0.00008 0.00000 0.00075 0.00073 2.92104 R24 2.04873 0.00004 -0.00003 0.00027 0.00024 2.04896 R25 2.05132 -0.00002 0.00011 -0.00027 -0.00016 2.05116 R26 2.90966 -0.00015 -0.00041 0.00031 -0.00012 2.90954 R27 2.05110 0.00002 -0.00003 -0.00006 -0.00008 2.05102 R28 2.04859 -0.00001 0.00011 -0.00001 0.00010 2.04870 R29 2.91832 -0.00002 0.00031 0.00072 0.00102 2.91934 R30 2.05492 0.00006 0.00009 -0.00000 0.00008 2.05501 R31 2.05632 -0.00004 0.00025 -0.00018 0.00007 2.05639 A1 2.07683 0.00012 0.00187 0.00182 0.00336 2.08019 A2 2.10593 0.00013 0.00038 -0.00052 -0.00038 2.10555 A3 2.08269 -0.00021 0.00256 -0.00025 0.00197 2.08466 A4 2.08439 -0.00005 0.00254 -0.00070 0.00161 2.08601 A5 2.04440 0.00001 0.00224 0.00022 0.00237 2.04676 A6 2.08962 0.00007 0.00419 -0.00013 0.00386 2.09349 A7 2.14704 0.00004 0.00037 -0.00022 -0.00010 2.14693 A8 1.99349 -0.00014 0.00055 -0.00016 0.00030 1.99380 A9 2.14259 0.00011 -0.00022 0.00034 -0.00013 2.14245 A10 2.11599 0.00021 0.00156 0.00074 0.00227 2.11826 A11 2.05662 0.00001 -0.00193 -0.00036 -0.00229 2.05433 A12 2.10852 -0.00022 0.00049 -0.00013 0.00034 2.10886 A13 1.91854 -0.00004 0.00087 -0.00056 0.00031 1.91885 A14 1.92853 0.00003 -0.00072 0.00126 0.00055 1.92907 A15 1.92284 0.00004 -0.00013 0.00035 0.00018 1.92302 A16 1.87563 -0.00001 0.00044 -0.00069 -0.00027 1.87536 A17 1.89438 0.00001 -0.00015 -0.00032 -0.00044 1.89393 A18 1.92306 -0.00004 -0.00026 -0.00009 -0.00035 1.92271 A19 1.91810 -0.00001 -0.00045 0.00009 -0.00034 1.91776 A20 1.90347 -0.00002 0.00063 -0.00024 0.00039 1.90386 A21 1.93153 0.00006 0.00034 -0.00033 -0.00006 1.93147 A22 1.88220 0.00001 0.00032 -0.00031 -0.00000 1.88220 A23 1.92192 -0.00003 -0.00095 0.00032 -0.00061 1.92131 A24 1.90580 -0.00000 0.00014 0.00048 0.00063 1.90644 A25 1.92067 -0.00006 -0.00091 0.00013 -0.00077 1.91990 A26 1.91029 0.00002 -0.00034 0.00041 0.00007 1.91036 A27 1.93533 0.00004 0.00166 -0.00054 0.00110 1.93643 A28 1.88164 0.00000 0.00018 -0.00045 -0.00028 1.88136 A29 1.91147 0.00001 -0.00105 0.00068 -0.00036 1.91111 A30 1.90356 -0.00002 0.00044 -0.00023 0.00020 1.90376 A31 1.92376 0.00006 0.00123 0.00071 0.00196 1.92572 A32 1.94490 -0.00002 -0.00143 0.00096 -0.00048 1.94442 A33 1.90865 -0.00000 -0.00004 -0.00021 -0.00025 1.90840 A34 1.91487 0.00002 -0.00093 0.00016 -0.00080 1.91407 A35 1.88930 -0.00004 0.00084 -0.00084 0.00002 1.88933 A36 1.88104 -0.00001 0.00037 -0.00088 -0.00050 1.88054 A37 1.93217 -0.00006 0.00071 -0.00133 -0.00060 1.93157 A38 1.90099 -0.00001 0.00005 0.00005 0.00010 1.90109 A39 1.95260 0.00003 -0.00086 0.00095 0.00005 1.95266 A40 1.86755 0.00003 0.00011 0.00031 0.00041 1.86796 A41 1.91331 0.00000 -0.00051 0.00002 -0.00047 1.91284 A42 1.89482 0.00000 0.00054 0.00001 0.00055 1.89538 A43 1.90773 0.00007 -0.00094 0.00086 -0.00006 1.90767 A44 1.91934 -0.00000 0.00015 -0.00017 0.00001 1.91934 A45 1.91776 -0.00011 0.00139 -0.00034 0.00097 1.91873 A46 1.87912 -0.00002 0.00020 -0.00040 -0.00021 1.87891 A47 1.93613 0.00001 -0.00090 0.00034 -0.00052 1.93561 A48 1.90341 0.00004 0.00009 -0.00031 -0.00021 1.90320 A49 1.90598 0.00003 0.00021 -0.00031 -0.00011 1.90588 A50 1.93666 0.00001 -0.00101 0.00017 -0.00082 1.93584 A51 1.90393 -0.00010 0.00109 -0.00005 0.00099 1.90493 A52 1.88122 -0.00000 -0.00020 0.00003 -0.00018 1.88104 A53 1.91974 0.00001 0.00073 -0.00050 0.00024 1.91997 A54 1.91625 0.00006 -0.00080 0.00065 -0.00014 1.91611 A55 1.93834 -0.00003 -0.00079 0.00058 -0.00018 1.93816 A56 1.90699 0.00004 -0.00001 0.00013 0.00010 1.90709 A57 1.93168 -0.00003 0.00086 -0.00050 0.00035 1.93203 A58 1.89732 0.00000 0.00050 -0.00038 0.00010 1.89743 A59 1.92372 0.00002 -0.00039 0.00020 -0.00020 1.92352 A60 1.86390 -0.00001 -0.00014 -0.00005 -0.00018 1.86372 D1 0.87317 -0.00014 -0.01342 -0.00773 -0.02120 0.85196 D2 -2.33672 -0.00008 -0.01213 -0.00350 -0.01566 -2.35238 D3 -2.47101 0.00003 0.01104 -0.00178 0.00927 -2.46174 D4 0.60229 0.00009 0.01233 0.00245 0.01481 0.61710 D5 -0.12545 -0.00009 -0.01150 -0.00171 -0.01321 -0.13866 D6 -2.21829 -0.00010 -0.01161 -0.00168 -0.01329 -2.23158 D7 2.01720 -0.00010 -0.01194 -0.00141 -0.01334 2.00386 D8 2.81289 0.00012 0.01302 0.00450 0.01750 2.83039 D9 0.72004 0.00011 0.01290 0.00453 0.01742 0.73746 D10 -1.32765 0.00011 0.01257 0.00480 0.01737 -1.31028 D11 0.45701 0.00003 0.00524 -0.00063 0.00457 0.46158 D12 -2.69680 0.00000 0.02019 -0.00336 0.01684 -2.67996 D13 -2.30502 -0.00006 -0.02009 0.00112 -0.01903 -2.32405 D14 0.82435 -0.00009 -0.00514 -0.00161 -0.00676 0.81759 D15 1.24986 0.00007 0.00262 -0.00022 0.00240 1.25225 D16 -2.96607 0.00005 0.00324 -0.00066 0.00260 -2.96348 D17 -0.83700 0.00005 0.00234 0.00031 0.00264 -0.83436 D18 -1.51099 0.00000 -0.02242 0.00166 -0.02079 -1.53178 D19 0.55627 -0.00002 -0.02180 0.00123 -0.02060 0.53567 D20 2.68534 -0.00001 -0.02270 0.00219 -0.02055 2.66479 D21 0.22065 -0.00002 0.00297 -0.00135 0.00164 0.22229 D22 -2.85063 -0.00009 0.00170 -0.00570 -0.00398 -2.85460 D23 -2.90769 0.00001 -0.01325 0.00161 -0.01166 -2.91935 D24 0.30422 -0.00006 -0.01452 -0.00274 -0.01728 0.28694 D25 -0.86267 0.00007 0.00622 0.00104 0.00724 -0.85543 D26 -2.99304 0.00002 0.00753 -0.00031 0.00722 -2.98581 D27 1.21236 0.00005 0.00798 0.00031 0.00830 1.22066 D28 2.26674 0.00005 0.02122 -0.00169 0.01947 2.28621 D29 0.13637 -0.00001 0.02253 -0.00304 0.01945 0.15583 D30 -1.94142 0.00002 0.02298 -0.00241 0.02053 -1.92088 D31 2.01145 -0.00008 -0.00782 -0.00264 -0.01045 2.00100 D32 -2.22294 -0.00008 -0.00725 -0.00301 -0.01024 -2.23318 D33 -0.12820 -0.00006 -0.00707 -0.00237 -0.00945 -0.13765 D34 -1.19813 0.00000 -0.00645 0.00161 -0.00486 -1.20299 D35 0.85067 0.00000 -0.00588 0.00124 -0.00465 0.84602 D36 2.94541 0.00002 -0.00571 0.00187 -0.00386 2.94155 D37 3.05263 -0.00002 -0.00206 0.00102 -0.00104 3.05158 D38 -1.17068 -0.00003 -0.00156 0.00054 -0.00101 -1.17168 D39 0.92617 -0.00001 -0.00079 0.00078 -0.00001 0.92615 D40 0.95116 -0.00000 -0.00294 0.00169 -0.00125 0.94991 D41 3.01105 -0.00001 -0.00244 0.00122 -0.00122 3.00983 D42 -1.17529 0.00000 -0.00167 0.00145 -0.00023 -1.17552 D43 -1.09825 0.00002 -0.00323 0.00277 -0.00047 -1.09872 D44 0.96163 0.00001 -0.00273 0.00230 -0.00044 0.96120 D45 3.05848 0.00003 -0.00196 0.00253 0.00056 3.05904 D46 3.13512 0.00001 0.00145 -0.00116 0.00030 3.13542 D47 1.07032 0.00003 0.00198 -0.00093 0.00106 1.07138 D48 -1.03051 0.00002 0.00062 -0.00058 0.00006 -1.03045 D49 1.01091 0.00001 0.00243 -0.00127 0.00117 1.01208 D50 -1.05389 0.00003 0.00296 -0.00104 0.00193 -1.05196 D51 3.12846 0.00001 0.00160 -0.00068 0.00093 3.12940 D52 -1.05261 0.00002 0.00252 -0.00136 0.00115 -1.05146 D53 -3.11742 0.00004 0.00305 -0.00113 0.00191 -3.11551 D54 1.06494 0.00002 0.00169 -0.00078 0.00092 1.06585 D55 0.97963 0.00003 -0.00314 0.00007 -0.00307 0.97656 D56 3.12764 0.00005 -0.00475 0.00186 -0.00290 3.12475 D57 -1.10718 0.00003 -0.00434 0.00042 -0.00393 -1.11110 D58 3.10259 -0.00001 -0.00389 0.00033 -0.00355 3.09903 D59 -1.03258 0.00002 -0.00550 0.00212 -0.00338 -1.03597 D60 1.01578 -0.00001 -0.00509 0.00068 -0.00441 1.01137 D61 -1.12519 -0.00001 -0.00403 0.00005 -0.00398 -1.12917 D62 1.02282 0.00002 -0.00564 0.00184 -0.00381 1.01901 D63 3.07119 -0.00001 -0.00523 0.00039 -0.00484 3.06635 D64 -2.87559 -0.00002 0.00377 0.00083 0.00462 -2.87096 D65 1.34819 -0.00005 0.00401 0.00090 0.00491 1.35310 D66 -0.74714 -0.00003 0.00295 0.00160 0.00456 -0.74258 D67 1.25725 0.00003 0.00381 0.00187 0.00569 1.26294 D68 -0.80216 0.00001 0.00405 0.00193 0.00598 -0.79618 D69 -2.89750 0.00003 0.00299 0.00263 0.00563 -2.89187 D70 -0.77724 -0.00001 0.00365 0.00149 0.00514 -0.77210 D71 -2.83665 -0.00003 0.00389 0.00155 0.00543 -2.83122 D72 1.35120 -0.00001 0.00282 0.00225 0.00508 1.35628 D73 -0.87085 -0.00007 -0.00398 -0.00081 -0.00479 -0.87564 D74 -2.94211 -0.00009 -0.00326 -0.00075 -0.00401 -2.94612 D75 1.22776 -0.00010 -0.00233 -0.00163 -0.00396 1.22380 D76 1.24059 -0.00004 -0.00482 0.00027 -0.00455 1.23604 D77 -0.83067 -0.00006 -0.00410 0.00033 -0.00377 -0.83444 D78 -2.94398 -0.00007 -0.00317 -0.00055 -0.00373 -2.94771 D79 -2.97583 -0.00002 -0.00507 -0.00020 -0.00526 -2.98109 D80 1.23609 -0.00004 -0.00434 -0.00014 -0.00448 1.23161 D81 -0.87722 -0.00005 -0.00342 -0.00103 -0.00443 -0.88165 D82 -0.75440 -0.00004 0.00670 0.00076 0.00748 -0.74692 D83 1.34419 0.00000 0.00652 0.00103 0.00756 1.35175 D84 -2.90164 0.00001 0.00642 0.00087 0.00729 -2.89435 D85 1.33573 -0.00005 0.00805 0.00005 0.00811 1.34384 D86 -2.84887 -0.00001 0.00787 0.00032 0.00819 -2.84068 D87 -0.81151 -0.00001 0.00777 0.00015 0.00792 -0.80359 D88 -2.88011 -0.00002 0.00776 0.00017 0.00795 -2.87216 D89 -0.78152 0.00002 0.00758 0.00044 0.00803 -0.77350 D90 1.25584 0.00003 0.00748 0.00028 0.00776 1.26359 Item Value Threshold Converged? Maximum Force 0.001286 0.000450 NO RMS Force 0.000131 0.000300 YES Maximum Displacement 0.042567 0.001800 NO RMS Displacement 0.011881 0.001200 NO Predicted change in Energy=-1.439719D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Mar 23 10:33:47 2018, MaxMem= 31457280000 cpu: 1.2 elap: 0.1 (Enter /apps/gaussian/g16-a03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.342526 1.275482 -0.258697 2 6 0 1.584565 1.042794 0.546361 3 6 0 0.720732 -0.136037 0.289167 4 6 0 -0.703914 -0.031651 0.035332 5 1 0 -0.904116 1.917768 -0.999742 6 1 0 1.154568 1.931857 0.965201 7 6 0 2.893499 1.119739 -0.206083 8 1 0 2.705890 1.341806 -1.256759 9 1 0 3.512989 1.917043 0.189188 10 6 0 3.641045 -0.230836 -0.115549 11 1 0 4.534086 -0.200211 -0.731001 12 1 0 3.950495 -0.397031 0.911534 13 6 0 2.728930 -1.388138 -0.564193 14 1 0 3.265761 -2.329247 -0.502395 15 1 0 2.438572 -1.239176 -1.599677 16 6 0 1.453700 -1.461241 0.314106 17 1 0 0.821077 -2.268868 -0.029038 18 1 0 1.755673 -1.687218 1.335617 19 6 0 -1.606534 -1.250908 0.144809 20 1 0 -1.396236 -1.957212 -0.654777 21 1 0 -1.398676 -1.760491 1.082608 22 6 0 -3.102880 -0.864394 0.114918 23 1 0 -3.696371 -1.701701 0.464653 24 1 0 -3.409164 -0.646350 -0.903314 25 6 0 -3.341013 0.380706 0.988744 26 1 0 -2.888924 0.224736 1.963053 27 1 0 -4.401061 0.550970 1.139181 28 6 0 -2.706126 1.610417 0.302237 29 1 0 -3.357377 1.933489 -0.506509 30 1 0 -2.640414 2.440115 1.003272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.044688 0.000000 3 C 2.559214 1.483913 0.000000 4 C 1.484209 2.579286 1.450843 0.000000 5 H 1.074190 3.057703 2.918824 2.216235 0.000000 6 H 2.857313 1.072734 2.218428 2.859017 2.845941 7 C 4.239214 1.511754 2.557961 3.784886 3.960887 8 H 4.170156 2.144299 2.918006 3.896492 3.664687 9 H 4.918153 2.147255 3.467251 4.647940 4.574316 10 C 5.208212 2.507861 2.949748 4.352138 5.104585 11 H 6.077443 3.446213 3.947978 5.296444 5.842268 12 H 5.672990 2.793577 3.299519 4.750237 5.707759 13 C 4.874931 2.907289 2.515719 3.739506 4.931302 14 H 5.855747 3.911134 3.451654 4.618054 5.972635 15 H 4.734811 3.246874 2.781299 3.742538 4.636786 16 C 3.954318 2.518185 1.514605 2.603217 4.324719 17 H 4.158887 3.446897 2.158772 2.708299 4.631035 18 H 4.573650 2.846958 2.138300 3.237470 5.052159 19 C 2.571996 3.950370 2.584559 1.520952 3.441496 20 H 3.257310 4.396355 2.947756 2.159478 3.921307 21 H 3.319545 4.128642 2.785729 2.137374 4.255627 22 C 2.795980 5.078942 3.896265 2.540637 3.717184 23 H 3.863604 5.952076 4.689659 3.453720 4.800177 24 H 2.894816 5.467366 4.328796 2.928701 3.585982 25 C 2.520056 4.989527 4.153818 2.834312 3.500729 26 H 2.903719 4.763228 3.995206 2.925083 3.947654 27 H 3.440002 6.034985 5.237105 3.902157 4.321083 28 C 1.512030 4.334954 3.846249 2.603167 2.244294 29 H 2.134012 5.130757 4.641876 3.346078 2.502402 30 H 2.152545 4.473446 4.294625 3.285813 2.701785 6 7 8 9 10 6 H 0.000000 7 C 2.248404 0.000000 8 H 2.773421 1.090152 0.000000 9 H 2.482854 1.084296 1.753017 0.000000 10 C 3.468116 1.546310 2.156404 2.173165 0.000000 11 H 4.340963 2.170100 2.448783 2.524312 1.085007 12 H 3.639204 2.160300 3.045339 2.463358 1.085485 13 C 3.979954 2.538657 2.816519 3.479447 1.540320 14 H 4.976745 3.481650 3.789348 4.309337 2.166523 15 H 4.275829 2.777327 2.617350 3.783665 2.159937 16 C 3.467927 3.000846 3.448575 3.958418 2.546170 17 H 4.329645 3.976046 4.254032 4.981552 3.480414 18 H 3.687309 3.398602 4.098575 4.170510 2.789545 19 C 4.292636 5.098372 5.223367 6.020581 5.352142 20 H 4.925017 5.298187 5.298428 6.310516 5.352135 21 H 4.490687 5.327214 5.651933 6.200556 5.401315 22 C 5.164095 6.324270 6.363225 7.177161 6.777540 23 H 6.081521 7.199778 7.294871 8.071311 7.505848 24 H 5.564724 6.582459 6.439843 7.461953 7.106242 25 C 4.755720 6.390847 6.521582 7.069439 7.095251 26 H 4.501089 6.240401 6.551105 6.855289 6.867942 27 H 5.727315 7.439344 7.541532 8.087078 8.176860 28 C 3.930370 5.644020 5.638487 6.227696 6.622034 29 H 4.745902 6.310776 6.138092 6.905519 7.335875 30 H 3.829055 5.816367 5.907367 6.229021 6.916824 11 12 13 14 15 11 H 0.000000 12 H 1.754205 0.000000 13 C 2.167391 2.156916 0.000000 14 H 2.488715 2.490285 1.085216 0.000000 15 H 2.495040 3.049803 1.085691 1.754002 0.000000 16 C 3.488728 2.779110 1.550150 2.168796 2.163759 17 H 4.307961 3.765861 2.168404 2.490822 2.478601 18 H 3.768511 2.581022 2.155448 2.463911 3.046809 19 C 6.291122 5.674288 4.395198 5.031993 4.405253 20 H 6.185595 5.785761 4.165218 4.679300 4.014246 21 H 6.396976 5.522854 4.459566 4.959102 4.710721 22 C 7.712326 7.113588 5.894532 6.564028 5.812744 23 H 8.451300 7.770227 6.514701 7.056931 6.489446 24 H 7.957635 7.584221 6.192047 6.895470 5.918816 25 C 8.081594 7.333275 6.510348 7.294985 6.536631 26 H 7.908198 6.947658 6.367780 7.105028 6.574063 27 H 9.159624 8.408271 7.582769 8.352879 7.581989 28 C 7.534363 6.979376 6.267525 7.199432 6.181050 29 H 8.177913 7.800459 6.933950 7.876351 6.697302 30 H 7.839162 7.176203 6.778076 7.739299 6.790333 16 17 18 19 20 16 C 0.000000 17 H 1.081768 0.000000 18 H 1.088917 1.753303 0.000000 19 C 3.072122 2.638136 3.593442 0.000000 20 H 3.050714 2.324900 3.737526 1.087395 0.000000 21 H 2.969207 2.534069 3.165328 1.087358 1.748488 22 C 4.599818 4.170217 5.076681 1.545749 2.167790 23 H 5.157878 4.579601 5.521193 2.161697 2.570803 24 H 5.078740 4.614311 5.724663 2.171066 2.414955 25 C 5.180461 5.037769 5.511156 2.526422 3.456758 26 H 4.941652 4.893935 5.061772 2.669843 3.720490 27 H 6.245636 6.048715 6.553888 3.470579 4.305605 28 C 5.171013 5.253547 5.643574 3.069376 3.919140 29 H 5.945087 5.945357 6.530409 3.691890 4.359542 30 H 5.697130 5.934821 6.039115 3.928042 4.861438 21 22 23 24 25 21 H 0.000000 22 C 2.154931 0.000000 23 H 2.380069 1.084264 0.000000 24 H 3.037640 1.085425 1.751453 0.000000 25 C 2.892440 1.539661 2.176550 2.153920 0.000000 26 H 2.633847 2.155826 2.570668 3.040641 1.085351 27 H 3.789508 2.176613 2.454812 2.566947 1.084123 28 C 3.698841 2.513402 3.460793 2.653415 1.544850 29 H 4.472951 2.877341 3.777920 2.610691 2.155733 30 H 4.381015 3.452945 4.308108 3.708411 2.175365 26 27 28 29 30 26 H 0.000000 27 H 1.752641 0.000000 28 C 2.170676 2.166958 0.000000 29 H 3.039411 2.389337 1.087462 0.000000 30 H 2.427105 2.585966 1.088194 1.746466 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 RotChk: IX=2 Diff= 1.19D-03 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 -1.423272 1.157655 -0.544707 2 6 0 1.430115 1.204287 0.516487 3 6 0 0.695984 -0.052237 0.226323 4 6 0 -0.704262 -0.080103 -0.152465 5 1 0 -0.977209 1.816074 -1.266784 6 1 0 0.890570 2.062958 0.866249 7 6 0 2.789248 1.375875 -0.122821 8 1 0 2.677249 1.552672 -1.192695 9 1 0 3.301137 2.234689 0.296829 10 6 0 3.638096 0.099025 0.077645 11 1 0 4.576293 0.191606 -0.459436 12 1 0 3.868346 -0.012063 1.132596 13 6 0 2.871179 -1.145378 -0.408034 14 1 0 3.478593 -2.033750 -0.268259 15 1 0 2.662088 -1.049996 -1.469122 16 6 0 1.534016 -1.306843 0.359356 17 1 0 1.005354 -2.175708 -0.009168 18 1 0 1.762430 -1.478266 1.410156 19 6 0 -1.505933 -1.370565 -0.079486 20 1 0 -1.166247 -2.076632 -0.833482 21 1 0 -1.339357 -1.834882 0.889539 22 6 0 -3.021199 -1.117848 -0.251075 23 1 0 -3.569891 -1.994458 0.074687 24 1 0 -3.253505 -0.954615 -1.298709 25 6 0 -3.440961 0.124270 0.556080 26 1 0 -3.065348 0.034487 1.570397 27 1 0 -4.520801 0.204736 0.608929 28 6 0 -2.854756 1.386334 -0.114831 29 1 0 -3.456920 1.629420 -0.987117 30 1 0 -2.922298 2.236895 0.560559 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1561116 0.5019615 0.4301542 Leave Link 202 at Fri Mar 23 10:33:47 2018, MaxMem= 31457280000 cpu: 0.2 elap: 0.0 (Enter /apps/gaussian/g16-a03/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 144 symmetry adapted cartesian basis functions of A symmetry. There are 144 symmetry adapted basis functions of A symmetry. 144 basis functions, 234 primitive gaussians, 144 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 693.7538605775 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Fri Mar 23 10:33:47 2018, MaxMem= 31457280000 cpu: 1.1 elap: 0.1 (Enter /apps/gaussian/g16-a03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 6.06D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Leave Link 302 at Fri Mar 23 10:33:48 2018, MaxMem= 31457280000 cpu: 2.8 elap: 0.1 (Enter /apps/gaussian/g16-a03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 23 10:33:48 2018, MaxMem= 31457280000 cpu: 0.7 elap: 0.0 (Enter /apps/gaussian/g16-a03/l401.exe) Initial guess from the checkpoint file: "CAS_S1_opt.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000125 0.000032 0.000093 Ang= 0.02 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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. Harris En= -463.184586799458 Leave Link 401 at Fri Mar 23 10:33:48 2018, MaxMem= 31457280000 cpu: 8.7 elap: 0.4 (Enter /apps/gaussian/g16-a03/l405.exe) Truncation Level= 99999 a= 2 b= 0 c= 2 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 4 no. active ELECTRONS (N)= 4 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 BOTTOM WEIGHT= 6 TOP WEIGHT= 14 Configuration 1 Symmetry 1 1100 Configuration 2 Symmetry 1 1ab0 Configuration 3 Symmetry 1 1010 Configuration 4 Symmetry 1 a1b0 Configuration 5 Symmetry 1 1a0b Configuration 6 Symmetry 1 ab10 Configuration 7 Symmetry 1 10ab Configuration 8 Symmetry 1 a10b Configuration 9 Symmetry 1 0110 Configuration 10 Symmetry 1 abab Configuration 11 Symmetry 1 1001 Configuration 12 Symmetry 1 aabb Configuration 13 Symmetry 1 01ab Configuration 14 Symmetry 1 ab01 Configuration 15 Symmetry 1 a01b Configuration 16 Symmetry 1 0101 Configuration 17 Symmetry 1 0a1b Configuration 18 Symmetry 1 a0b1 Configuration 19 Symmetry 1 0ab1 Configuration 20 Symmetry 1 0011 NO OF BASIS FUNCTIONS = 20 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 20 TERTIARY SPACE = 20 NO. OF ORBITALS = 4 NO. OF ELECTRONS = 4 NO. OF WEIGHTS = 9 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 3693 LenMCI= 1527. Leave Link 405 at Fri Mar 23 10:34:05 2018, MaxMem= 31457280000 cpu: 401.4 elap: 16.7 (Enter /apps/gaussian/g16-a03/l510.exe) Enter MCSCF program. NBasis= 144 NCore= 43 NVal= 4 NVirt= 97 IFrame=0 Acc= 1.00D-08. Memory needed for Incore Integrals: 60912900 Integrals KEPT IN MEMORY IBUJAK length= 229680 Integral file not found: evaluate integrals FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 2ND ORD PT ENERGY CV -0.000017 CU -0.000209 UV -0.000027 TOTAL -462.167488 ITN= 1 MaxIt= 64 E= -462.1672351631 DE=-4.62D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -462.1675615150 DE=-3.26D-04 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -462.1675968711 DE=-3.54D-05 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -462.1676031705 DE=-6.30D-06 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -462.1676048619 DE=-1.69D-06 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -462.1676054379 DE=-5.76D-07 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -462.1676056555 DE=-2.18D-07 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -462.1676057412 DE=-8.58D-08 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -462.1676057757 DE=-3.44D-08 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -462.1676057897 DE=-1.40D-08 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -462.1676057954 DE=-5.73D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -462.2820827 ( 1) 0.7675893 ( 3)-0.3413038 ( 2)-0.3146277 ( 4)-0.3105852 ( 10)-0.2259453 ( 16)-0.1244389 ( 12) 0.1022622 ( 17)-0.0661341 ( 20) 0.0640451 ( 5)-0.0601642 ( 19) 0.0556204 ( 18)-0.0433387 ( 7) 0.0399623 ( 6) 0.0346125 ( 13)-0.0328870 ( 11)-0.0277504 ( 9) 0.0091926 ( 15) 0.0077339 ( 14) 0.0034642 ( 8) 0.0008108 ( ( 2) EIGENVALUE -462.1676058 3.1151 eV ( 4) 0.6014653 ( 3)-0.4495213 ( 5)-0.3900653 ( 10) 0.3385858 ( 2)-0.1938440 ( 18) 0.1792196 ( 11) 0.1783505 ( 6)-0.1497698 ( 16)-0.1085818 ( 9) 0.1029972 ( 17)-0.0903096 ( 7) 0.0652260 ( 19) 0.0590328 ( 14) 0.0464379 ( 20) 0.0461956 ( 15)-0.0426603 ( 1) 0.0205635 ( 8) 0.0197183 ( 12)-0.0150394 ( 13) 0.0013548 ( Final one electron symbolic density matrix: 1 2 3 4 1 0.139211D+01 2 0.192140D-04 0.111077D+01 3 -0.137197D-05 -0.175928D-04 0.104850D+01 4 -0.413031D-05 -0.154594D-05 -0.164451D-04 0.448626D+00 MCSCF converged. Leave Link 510 at Fri Mar 23 10:34:57 2018, MaxMem= 31457280000 cpu: 1158.0 elap: 48.3 (Enter /apps/gaussian/g16-a03/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. Leave Link 701 at Fri Mar 23 10:35:02 2018, MaxMem= 31457280000 cpu: 2.7 elap: 0.1 (Enter /apps/gaussian/g16-a03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 23 10:35:02 2018, MaxMem= 31457280000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-a03/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 300000000 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 300000000 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Mar 23 10:35:02 2018, MaxMem= 31457280000 cpu: 13.1 elap: 0.6 (Enter /apps/gaussian/g16-a03/l716.exe) Dipole =-8.48842291D-02-9.72693843D-02-9.04394219D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000224780 -0.000889875 -0.000350215 2 6 0.000221756 -0.000035209 -0.000056982 3 6 0.000401614 -0.000350151 0.000095928 4 6 -0.000619826 0.000807077 0.000174123 5 1 -0.000025970 0.000172190 0.000149540 6 1 -0.000063020 0.000078136 -0.000069367 7 6 -0.000131406 -0.000077918 0.000088201 8 1 -0.000004531 0.000034765 -0.000013336 9 1 -0.000005157 0.000015983 0.000015671 10 6 -0.000001492 0.000016969 -0.000047758 11 1 0.000011610 0.000020847 -0.000000144 12 1 -0.000018075 -0.000025777 -0.000007553 13 6 -0.000014839 0.000015470 0.000032657 14 1 -0.000024708 -0.000025028 0.000008008 15 1 0.000022301 0.000029163 0.000002797 16 6 0.000020519 0.000113051 -0.000103363 17 1 -0.000018059 0.000005563 0.000041119 18 1 0.000006435 -0.000008314 0.000044498 19 6 -0.000077370 -0.000062597 -0.000061917 20 1 0.000011834 0.000000393 -0.000026296 21 1 -0.000020478 0.000021757 -0.000008242 22 6 0.000057835 0.000047461 -0.000026872 23 1 0.000067381 0.000014217 0.000012544 24 1 -0.000010851 0.000002869 -0.000025643 25 6 0.000050394 -0.000005605 0.000034274 26 1 0.000029625 -0.000016082 0.000033569 27 1 0.000051426 0.000055765 -0.000045190 28 6 -0.000119266 0.000071846 0.000145227 29 1 -0.000005526 0.000002608 -0.000034686 30 1 -0.000016936 -0.000029574 -0.000000592 ------------------------------------------------------------------- Cartesian Forces: Max 0.000889875 RMS 0.000169932 Leave Link 716 at Fri Mar 23 10:35:02 2018, MaxMem= 31457280000 cpu: 0.5 elap: 0.0 (Enter /apps/gaussian/g16-a03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000541432 RMS 0.000065185 Search for a local minimum. Step number 19 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .65185D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 DE= -2.06D-05 DEPred=-1.44D-05 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 8.84D-02 DXNew= 5.0454D+00 2.6528D-01 Trust test= 1.43D+00 RLast= 8.84D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00192 0.00297 0.00371 0.00471 0.00565 Eigenvalues --- 0.00674 0.00833 0.01175 0.01440 0.01494 Eigenvalues --- 0.01798 0.02801 0.03036 0.03100 0.03576 Eigenvalues --- 0.04198 0.04425 0.04612 0.04871 0.04888 Eigenvalues --- 0.05015 0.05243 0.05304 0.05753 0.05970 Eigenvalues --- 0.06127 0.06383 0.07151 0.07408 0.07750 Eigenvalues --- 0.07933 0.08082 0.08132 0.08540 0.08917 Eigenvalues --- 0.09030 0.09221 0.09271 0.09446 0.11209 Eigenvalues --- 0.11737 0.12006 0.12084 0.13667 0.15469 Eigenvalues --- 0.16473 0.17352 0.18412 0.18854 0.22264 Eigenvalues --- 0.22775 0.23084 0.23670 0.24353 0.24875 Eigenvalues --- 0.26808 0.27686 0.28032 0.28602 0.29711 Eigenvalues --- 0.30276 0.30982 0.31389 0.35053 0.35245 Eigenvalues --- 0.35309 0.35338 0.35425 0.35446 0.35473 Eigenvalues --- 0.35500 0.35529 0.35603 0.35638 0.35788 Eigenvalues --- 0.35802 0.35838 0.36020 0.36330 0.36812 Eigenvalues --- 0.37199 0.43020 0.48437 0.62456 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 RFO step: Lambda=-9.27227878D-06. NNeg= 0 NGDIIS= 6 SimSw= 2.50D-01 Rises=F DC= -2.06D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.3151968955D-02 NUsed= 6 OKEnD=T EnDIS=F InvSVX: RCond= 3.79D-06 Info= 0 Equed=N FErr= 3.13D-12 BErr= 8.08D-17 DidBck=F Rises=F RFO-DIIS coefs: 1.90318 -0.81842 -0.55436 0.52363 0.06058 RFO-DIIS coefs: -0.11462 Iteration 1 RMS(Cart)= 0.00711138 RMS(Int)= 0.00004524 Iteration 2 RMS(Cart)= 0.00004112 RMS(Int)= 0.00003845 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003845 ITry= 1 IFail=0 DXMaxC= 2.65D-02 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80475 -0.00054 -0.00244 0.00014 -0.00230 2.80244 R2 2.02992 -0.00001 -0.00030 -0.00012 -0.00042 2.02951 R3 2.85732 0.00010 -0.00019 0.00021 0.00003 2.85735 R4 2.80419 0.00002 0.00222 -0.00091 0.00130 2.80549 R5 2.02717 0.00006 0.00020 -0.00012 0.00008 2.02725 R6 2.85680 -0.00016 -0.00161 0.00057 -0.00108 2.85572 R7 2.74170 0.00041 0.00022 -0.00014 0.00007 2.74177 R8 2.86219 -0.00011 -0.00034 0.00008 -0.00023 2.86196 R9 2.87418 0.00001 0.00028 -0.00003 0.00023 2.87441 R10 2.06009 0.00002 -0.00001 0.00008 0.00007 2.06016 R11 2.04902 0.00001 0.00027 -0.00019 0.00008 2.04910 R12 2.92210 -0.00002 -0.00031 0.00040 0.00007 2.92218 R13 2.05037 0.00001 0.00006 -0.00005 0.00001 2.05038 R14 2.05127 -0.00001 -0.00006 0.00005 -0.00001 2.05126 R15 2.91078 -0.00001 -0.00002 -0.00010 -0.00011 2.91068 R16 2.05076 0.00001 0.00019 -0.00018 0.00001 2.05077 R17 2.05166 -0.00000 -0.00004 0.00006 0.00002 2.05168 R18 2.92936 -0.00002 -0.00056 0.00018 -0.00035 2.92901 R19 2.04424 -0.00001 0.00016 -0.00018 -0.00002 2.04423 R20 2.05775 0.00005 0.00021 0.00003 0.00024 2.05799 R21 2.05488 0.00002 0.00002 0.00005 0.00007 2.05495 R22 2.05481 -0.00002 -0.00017 -0.00008 -0.00025 2.05456 R23 2.92104 -0.00014 0.00058 -0.00064 -0.00007 2.92097 R24 2.04896 -0.00004 0.00005 -0.00013 -0.00007 2.04889 R25 2.05116 0.00003 -0.00000 0.00000 0.00000 2.05116 R26 2.90954 -0.00004 -0.00040 0.00065 0.00026 2.90980 R27 2.05102 0.00004 0.00008 -0.00002 0.00006 2.05108 R28 2.04870 -0.00005 -0.00002 -0.00012 -0.00015 2.04855 R29 2.91934 -0.00014 0.00057 -0.00054 0.00004 2.91939 R30 2.05501 0.00003 0.00011 -0.00003 0.00009 2.05509 R31 2.05639 -0.00002 -0.00005 0.00003 -0.00003 2.05636 A1 2.08019 0.00013 0.00399 0.00020 0.00407 2.08426 A2 2.10555 0.00004 -0.00070 -0.00011 -0.00088 2.10466 A3 2.08466 -0.00015 -0.00013 0.00060 0.00032 2.08498 A4 2.08601 -0.00001 0.00021 -0.00003 0.00043 2.08644 A5 2.04676 0.00003 0.00133 -0.00041 0.00098 2.04774 A6 2.09349 -0.00002 0.00166 -0.00059 0.00131 2.09480 A7 2.14693 -0.00009 -0.00056 -0.00021 -0.00080 2.14613 A8 1.99380 0.00000 0.00022 0.00007 0.00020 1.99400 A9 2.14245 0.00009 0.00050 0.00014 0.00060 2.14305 A10 2.11826 0.00012 0.00204 0.00014 0.00216 2.12042 A11 2.05433 0.00000 -0.00129 -0.00055 -0.00186 2.05247 A12 2.10886 -0.00012 -0.00037 0.00048 0.00008 2.10894 A13 1.91885 0.00000 0.00049 -0.00052 -0.00002 1.91883 A14 1.92907 -0.00002 0.00027 -0.00029 0.00002 1.92909 A15 1.92302 0.00001 0.00044 0.00011 0.00045 1.92347 A16 1.87536 -0.00001 -0.00040 0.00012 -0.00030 1.87506 A17 1.89393 -0.00000 -0.00046 0.00017 -0.00026 1.89368 A18 1.92271 0.00002 -0.00037 0.00041 0.00007 1.92278 A19 1.91776 -0.00000 -0.00020 0.00015 -0.00004 1.91772 A20 1.90386 0.00001 -0.00011 0.00035 0.00026 1.90412 A21 1.93147 -0.00002 -0.00008 -0.00012 -0.00024 1.93124 A22 1.88220 0.00000 0.00014 -0.00006 0.00007 1.88227 A23 1.92131 0.00002 -0.00007 0.00018 0.00014 1.92145 A24 1.90644 -0.00002 0.00034 -0.00051 -0.00018 1.90626 A25 1.91990 0.00002 -0.00016 0.00031 0.00015 1.92005 A26 1.91036 -0.00002 -0.00018 -0.00015 -0.00032 1.91004 A27 1.93643 -0.00000 0.00043 -0.00031 0.00010 1.93653 A28 1.88136 0.00000 -0.00016 0.00019 0.00003 1.88139 A29 1.91111 -0.00002 0.00024 -0.00057 -0.00033 1.91079 A30 1.90376 0.00002 -0.00019 0.00055 0.00036 1.90413 A31 1.92572 -0.00000 0.00107 -0.00039 0.00071 1.92643 A32 1.94442 -0.00003 -0.00018 0.00008 -0.00012 1.94430 A33 1.90840 0.00001 -0.00058 0.00044 -0.00014 1.90826 A34 1.91407 0.00004 0.00029 -0.00036 -0.00007 1.91400 A35 1.88933 -0.00000 -0.00022 0.00021 -0.00003 1.88930 A36 1.88054 -0.00001 -0.00042 0.00004 -0.00037 1.88017 A37 1.93157 -0.00002 -0.00061 0.00056 -0.00004 1.93152 A38 1.90109 0.00002 -0.00003 0.00037 0.00035 1.90143 A39 1.95266 -0.00001 -0.00032 -0.00042 -0.00076 1.95190 A40 1.86796 0.00001 0.00048 0.00004 0.00051 1.86848 A41 1.91284 0.00002 0.00031 -0.00013 0.00020 1.91304 A42 1.89538 -0.00002 0.00022 -0.00041 -0.00020 1.89517 A43 1.90767 -0.00002 -0.00030 -0.00024 -0.00054 1.90713 A44 1.91934 0.00001 0.00061 -0.00048 0.00015 1.91950 A45 1.91873 -0.00003 0.00011 -0.00002 0.00005 1.91878 A46 1.87891 0.00001 0.00001 0.00014 0.00014 1.87905 A47 1.93561 0.00001 -0.00049 0.00043 -0.00004 1.93556 A48 1.90320 0.00002 0.00008 0.00016 0.00024 1.90344 A49 1.90588 0.00002 0.00007 0.00005 0.00012 1.90600 A50 1.93584 0.00003 -0.00030 0.00046 0.00016 1.93601 A51 1.90493 -0.00005 -0.00007 -0.00001 -0.00009 1.90484 A52 1.88104 0.00001 0.00045 -0.00021 0.00024 1.88128 A53 1.91997 0.00002 -0.00007 0.00022 0.00016 1.92013 A54 1.91611 -0.00003 -0.00007 -0.00051 -0.00059 1.91552 A55 1.93816 -0.00004 -0.00051 -0.00054 -0.00101 1.93715 A56 1.90709 0.00001 0.00018 -0.00038 -0.00022 1.90688 A57 1.93203 0.00002 0.00056 0.00028 0.00083 1.93286 A58 1.89743 0.00003 -0.00031 0.00052 0.00018 1.89761 A59 1.92352 -0.00001 -0.00009 0.00004 -0.00004 1.92348 A60 1.86372 0.00000 0.00019 0.00010 0.00029 1.86401 D1 0.85196 -0.00008 -0.01636 -0.00263 -0.01911 0.83285 D2 -2.35238 -0.00002 -0.01032 -0.00136 -0.01177 -2.36415 D3 -2.46174 0.00004 0.00414 0.00204 0.00620 -2.45554 D4 0.61710 0.00010 0.01019 0.00332 0.01354 0.63064 D5 -0.13866 -0.00006 -0.00732 -0.00284 -0.01015 -0.14881 D6 -2.23158 -0.00007 -0.00673 -0.00291 -0.00960 -2.24119 D7 2.00386 -0.00009 -0.00740 -0.00297 -0.01032 1.99354 D8 2.83039 0.00009 0.01381 0.00181 0.01554 2.84593 D9 0.73746 0.00008 0.01440 0.00174 0.01609 0.75355 D10 -1.31028 0.00006 0.01374 0.00169 0.01537 -1.29491 D11 0.46158 -0.00002 0.00295 -0.00203 0.00091 0.46250 D12 -2.67996 -0.00005 0.00734 -0.00234 0.00500 -2.67496 D13 -2.32405 0.00001 -0.00883 0.00119 -0.00764 -2.33169 D14 0.81759 -0.00001 -0.00443 0.00088 -0.00356 0.81404 D15 1.25225 0.00002 0.00213 -0.00005 0.00204 1.25429 D16 -2.96348 -0.00001 0.00210 -0.00040 0.00167 -2.96180 D17 -0.83436 0.00001 0.00210 -0.00000 0.00208 -0.83228 D18 -1.53178 0.00005 -0.00946 0.00307 -0.00638 -1.53816 D19 0.53567 0.00002 -0.00949 0.00271 -0.00674 0.52893 D20 2.66479 0.00004 -0.00948 0.00311 -0.00633 2.65846 D21 0.22229 -0.00001 -0.00222 0.00068 -0.00152 0.22076 D22 -2.85460 -0.00008 -0.00844 -0.00060 -0.00903 -2.86364 D23 -2.91935 0.00001 -0.00698 0.00102 -0.00596 -2.92531 D24 0.28694 -0.00005 -0.01320 -0.00026 -0.01347 0.27347 D25 -0.85543 0.00002 0.00409 -0.00147 0.00266 -0.85277 D26 -2.98581 -0.00000 0.00311 -0.00079 0.00235 -2.98347 D27 1.22066 0.00002 0.00412 -0.00118 0.00297 1.22363 D28 2.28621 -0.00000 0.00853 -0.00179 0.00674 2.29295 D29 0.15583 -0.00003 0.00755 -0.00111 0.00643 0.16225 D30 -1.92088 -0.00000 0.00856 -0.00150 0.00705 -1.91383 D31 2.00100 -0.00005 -0.00762 -0.00142 -0.00904 1.99196 D32 -2.23318 -0.00003 -0.00742 -0.00082 -0.00823 -2.24141 D33 -0.13765 -0.00006 -0.00736 -0.00135 -0.00874 -0.14638 D34 -1.20299 0.00002 -0.00149 -0.00016 -0.00167 -1.20466 D35 0.84602 0.00004 -0.00128 0.00043 -0.00087 0.84515 D36 2.94155 0.00001 -0.00122 -0.00010 -0.00137 2.94018 D37 3.05158 0.00001 -0.00023 0.00006 -0.00019 3.05139 D38 -1.17168 0.00002 -0.00024 0.00028 0.00002 -1.17166 D39 0.92615 -0.00000 0.00004 -0.00019 -0.00018 0.92597 D40 0.94991 0.00001 -0.00081 0.00052 -0.00028 0.94962 D41 3.00983 0.00001 -0.00082 0.00074 -0.00007 3.00976 D42 -1.17552 -0.00001 -0.00053 0.00027 -0.00027 -1.17579 D43 -1.09872 0.00000 0.00015 0.00004 0.00018 -1.09854 D44 0.96120 0.00001 0.00014 0.00026 0.00040 0.96159 D45 3.05904 -0.00001 0.00043 -0.00021 0.00019 3.05923 D46 3.13542 0.00001 -0.00080 0.00052 -0.00028 3.13514 D47 1.07138 0.00001 -0.00041 0.00019 -0.00021 1.07116 D48 -1.03045 0.00000 -0.00033 -0.00020 -0.00052 -1.03097 D49 1.01208 0.00001 -0.00045 0.00028 -0.00017 1.01192 D50 -1.05196 0.00001 -0.00006 -0.00005 -0.00010 -1.05206 D51 3.12940 0.00000 0.00002 -0.00043 -0.00041 3.12899 D52 -1.05146 0.00001 -0.00078 0.00055 -0.00023 -1.05169 D53 -3.11551 0.00000 -0.00038 0.00023 -0.00016 -3.11567 D54 1.06585 -0.00000 -0.00030 -0.00016 -0.00047 1.06538 D55 0.97656 0.00001 -0.00122 0.00095 -0.00027 0.97630 D56 3.12475 -0.00000 -0.00055 0.00054 0.00000 3.12475 D57 -1.11110 0.00000 -0.00101 0.00051 -0.00050 -1.11160 D58 3.09903 0.00002 -0.00098 0.00075 -0.00023 3.09880 D59 -1.03597 0.00001 -0.00031 0.00034 0.00004 -1.03593 D60 1.01137 0.00001 -0.00078 0.00031 -0.00046 1.01090 D61 -1.12917 0.00002 -0.00115 0.00097 -0.00017 -1.12934 D62 1.01901 0.00001 -0.00047 0.00056 0.00009 1.01911 D63 3.06635 0.00002 -0.00094 0.00054 -0.00041 3.06594 D64 -2.87096 -0.00000 0.00372 -0.00055 0.00318 -2.86778 D65 1.35310 -0.00001 0.00353 -0.00030 0.00324 1.35634 D66 -0.74258 -0.00002 0.00299 -0.00019 0.00281 -0.73978 D67 1.26294 0.00001 0.00449 -0.00088 0.00361 1.26655 D68 -0.79618 0.00001 0.00431 -0.00063 0.00367 -0.79251 D69 -2.89187 -0.00001 0.00377 -0.00052 0.00324 -2.88863 D70 -0.77210 -0.00000 0.00362 -0.00062 0.00300 -0.76910 D71 -2.83122 -0.00001 0.00344 -0.00037 0.00306 -2.82816 D72 1.35628 -0.00002 0.00290 -0.00026 0.00263 1.35891 D73 -0.87564 0.00002 -0.00070 0.00047 -0.00021 -0.87585 D74 -2.94612 -0.00002 -0.00112 0.00042 -0.00069 -2.94681 D75 1.22380 0.00003 -0.00079 0.00077 -0.00000 1.22380 D76 1.23604 -0.00002 -0.00132 0.00044 -0.00089 1.23515 D77 -0.83444 -0.00006 -0.00174 0.00038 -0.00136 -0.83581 D78 -2.94771 -0.00001 -0.00141 0.00073 -0.00067 -2.94839 D79 -2.98109 0.00001 -0.00156 0.00097 -0.00059 -2.98168 D80 1.23161 -0.00003 -0.00198 0.00091 -0.00106 1.23055 D81 -0.88165 0.00002 -0.00165 0.00126 -0.00038 -0.88203 D82 -0.74692 -0.00002 0.00253 0.00118 0.00372 -0.74320 D83 1.35175 -0.00002 0.00224 0.00071 0.00295 1.35470 D84 -2.89435 -0.00001 0.00223 0.00116 0.00339 -2.89096 D85 1.34384 -0.00001 0.00252 0.00138 0.00391 1.34775 D86 -2.84068 -0.00001 0.00223 0.00091 0.00314 -2.83754 D87 -0.80359 -0.00000 0.00222 0.00136 0.00358 -0.80002 D88 -2.87216 -0.00001 0.00299 0.00094 0.00395 -2.86822 D89 -0.77350 -0.00001 0.00270 0.00047 0.00318 -0.77032 D90 1.26359 0.00000 0.00269 0.00093 0.00361 1.26721 Item Value Threshold Converged? Maximum Force 0.000541 0.000450 NO RMS Force 0.000065 0.000300 YES Maximum Displacement 0.026514 0.001800 NO RMS Displacement 0.007120 0.001200 NO Predicted change in Energy=-3.792223D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Mar 23 10:35:02 2018, MaxMem= 31457280000 cpu: 1.2 elap: 0.1 (Enter /apps/gaussian/g16-a03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.347498 1.274607 -0.262514 2 6 0 1.583475 1.047355 0.534813 3 6 0 0.719381 -0.133362 0.283252 4 6 0 -0.705850 -0.029478 0.032295 5 1 0 -0.905640 1.926925 -0.992344 6 1 0 1.154434 1.937485 0.952474 7 6 0 2.895189 1.118821 -0.212164 8 1 0 2.712262 1.335286 -1.264875 9 1 0 3.513689 1.917938 0.181109 10 6 0 3.641481 -0.231771 -0.111436 11 1 0 4.536965 -0.204990 -0.723521 12 1 0 3.946677 -0.393004 0.917702 13 6 0 2.730137 -1.390587 -0.557542 14 1 0 3.265842 -2.331876 -0.488987 15 1 0 2.443994 -1.246434 -1.594892 16 6 0 1.451851 -1.458521 0.316396 17 1 0 0.819981 -2.267421 -0.025102 18 1 0 1.750013 -1.680199 1.340100 19 6 0 -1.606796 -1.250613 0.136186 20 1 0 -1.397984 -1.951251 -0.668808 21 1 0 -1.396457 -1.766005 1.070097 22 6 0 -3.103345 -0.864590 0.112756 23 1 0 -3.694809 -1.703626 0.461656 24 1 0 -3.413359 -0.643139 -0.903610 25 6 0 -3.339148 0.377155 0.992217 26 1 0 -2.884001 0.217670 1.964566 27 1 0 -4.398674 0.546909 1.146311 28 6 0 -2.706995 1.609706 0.308235 29 1 0 -3.362410 1.937551 -0.495272 30 1 0 -2.636154 2.435670 1.013148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.045977 0.000000 3 C 2.559731 1.484599 0.000000 4 C 1.482990 2.579361 1.450881 0.000000 5 H 1.073969 3.049844 2.917639 2.217501 0.000000 6 H 2.859242 1.072776 2.219355 2.859429 2.833078 7 C 4.245844 1.511183 2.558817 3.787590 3.963334 8 H 4.182112 2.143814 2.919794 3.902400 3.676075 9 H 4.923597 2.146798 3.467913 4.649632 4.572476 10 C 5.213626 2.507825 2.950277 4.354408 5.110017 11 H 6.085116 3.445993 3.948756 5.299922 5.851433 12 H 5.674691 2.793915 3.299300 4.749959 5.707480 13 C 4.880308 2.907169 2.516086 3.742531 4.941034 14 H 5.860112 3.911231 3.451707 4.620294 5.982643 15 H 4.744079 3.246167 2.782202 3.748365 4.653313 16 C 3.954930 2.518818 1.514482 2.603565 4.328025 17 H 4.159362 3.447342 2.158567 2.709216 4.637442 18 H 4.570975 2.848820 2.138185 3.235197 5.050161 19 C 2.569617 3.951884 2.584758 1.521074 3.444118 20 H 3.251735 4.396525 2.948621 2.159584 3.922668 21 H 3.320176 4.132979 2.785932 2.137638 4.258203 22 C 2.792846 5.079365 3.895766 2.540053 3.720713 23 H 3.860591 5.952608 4.688564 3.452680 4.803590 24 H 2.890768 5.467649 4.329902 2.929693 3.591902 25 C 2.519214 4.989049 4.151495 2.832147 3.501746 26 H 2.904796 4.763499 3.991792 2.922173 3.946996 27 H 3.438605 6.034110 5.234703 3.900025 4.321987 28 C 1.512044 4.333095 3.844341 2.601470 2.244329 29 H 2.133903 5.129844 4.642821 3.347362 2.506573 30 H 2.153141 4.467829 4.288623 3.281021 2.697313 6 7 8 9 10 6 H 0.000000 7 C 2.248737 0.000000 8 H 2.775987 1.090192 0.000000 9 H 2.482230 1.084340 1.752893 0.000000 10 C 3.467416 1.546349 2.156278 2.173283 0.000000 11 H 4.340584 2.170113 2.448479 2.524336 1.085015 12 H 3.637170 2.160518 3.045391 2.463838 1.085480 13 C 3.979831 2.538436 2.816207 3.479353 1.540264 14 H 4.976273 3.481570 3.789001 4.309452 2.166585 15 H 4.276608 2.776679 2.616516 3.783077 2.159666 16 C 3.467839 3.000882 3.448827 3.958529 2.546063 17 H 4.329983 3.975943 4.254088 4.981547 3.480257 18 H 3.686815 3.399333 4.099386 4.171379 2.789723 19 C 4.295892 5.099356 5.225333 6.021718 5.351987 20 H 4.926018 5.297659 5.296295 6.310111 5.353828 21 H 4.498524 5.327724 5.652581 6.202521 5.397287 22 C 5.165795 6.326287 6.368564 7.178598 6.778156 23 H 6.083893 7.200578 7.298387 8.071981 7.504395 24 H 5.565016 6.586379 6.447318 7.464564 7.111085 25 C 4.756942 6.392774 6.529322 7.070593 7.093519 26 H 4.504560 6.240935 6.557173 6.855805 6.862485 27 H 5.727852 7.441302 7.549885 8.088066 8.175106 28 C 3.928501 5.647676 5.649631 6.229612 6.623466 29 H 4.743189 6.317279 6.152776 6.909313 7.342191 30 H 3.823667 5.816463 5.916569 6.227432 6.912932 11 12 13 14 15 11 H 0.000000 12 H 1.754252 0.000000 13 C 2.167445 2.156730 0.000000 14 H 2.488856 2.490288 1.085221 0.000000 15 H 2.494879 3.049512 1.085704 1.754036 0.000000 16 C 3.488653 2.778678 1.549967 2.168399 2.163874 17 H 4.307828 3.765441 2.168185 2.490297 2.478724 18 H 3.768538 2.580819 2.155357 2.463327 3.046955 19 C 6.291122 5.673387 4.394296 5.030166 4.405173 20 H 6.186763 5.788829 4.167505 4.682785 4.014373 21 H 6.392130 5.518825 4.451845 4.948533 4.703316 22 C 7.714193 7.111480 5.895378 6.563655 5.816772 23 H 8.450601 7.766468 6.512810 7.053303 6.490248 24 H 7.964424 7.586163 6.198466 6.901845 5.928779 25 C 8.081819 7.326796 6.508677 7.291002 6.540176 26 H 7.904125 6.937364 6.361294 7.095116 6.572737 27 H 9.160091 8.401225 7.581355 8.349036 7.586328 28 C 7.538739 6.975216 6.270066 7.200445 6.189678 29 H 8.187960 7.800688 6.942586 7.884273 6.712768 30 H 7.838542 7.165485 6.775278 7.734304 6.794680 16 17 18 19 20 16 C 0.000000 17 H 1.081758 0.000000 18 H 1.089042 1.753158 0.000000 19 C 3.070996 2.636126 3.591951 0.000000 20 H 3.055317 2.331027 3.744203 1.087433 0.000000 21 H 2.962342 2.522593 3.159198 1.087226 1.748745 22 C 4.598264 4.168864 5.072147 1.545711 2.167933 23 H 5.154540 4.575820 5.515279 2.161238 2.571901 24 H 5.081685 4.618575 5.724520 2.171145 2.414130 25 C 5.174950 5.032601 5.500299 2.526551 3.456674 26 H 4.932108 4.884049 5.046380 2.670221 3.721172 27 H 6.240124 6.043759 6.542470 3.470738 4.305764 28 C 5.168179 5.251932 5.634992 3.069440 3.917721 29 H 5.947202 5.949390 6.526375 3.693956 4.360260 30 H 5.688758 5.928061 6.023764 3.926490 4.858715 21 22 23 24 25 21 H 0.000000 22 C 2.154651 0.000000 23 H 2.378343 1.084225 0.000000 24 H 3.037144 1.085425 1.751513 0.000000 25 C 2.893656 1.539800 2.176612 2.154221 0.000000 26 H 2.635873 2.156060 2.570510 3.040994 1.085383 27 H 3.790605 2.176796 2.455420 2.566951 1.084046 28 C 3.700455 2.513453 3.460850 2.653833 1.544873 29 H 4.475676 2.879028 3.779467 2.613293 2.155922 30 H 4.381114 3.452635 4.307977 3.709053 2.175344 26 27 28 29 30 26 H 0.000000 27 H 1.752761 0.000000 28 C 2.170836 2.166492 0.000000 29 H 3.039353 2.387995 1.087508 0.000000 30 H 2.426139 2.586817 1.088180 1.746682 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 RotChk: IX=2 Diff= 8.43D-04 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 -1.427239 1.156738 -0.547161 2 6 0 1.430245 1.207779 0.506478 3 6 0 0.695272 -0.050197 0.221263 4 6 0 -0.705776 -0.078057 -0.154692 5 1 0 -0.979483 1.826062 -1.257744 6 1 0 0.891830 2.067470 0.855604 7 6 0 2.792143 1.374397 -0.126883 8 1 0 2.685468 1.546598 -1.198091 9 1 0 3.303241 2.234544 0.291111 10 6 0 3.638603 0.097411 0.082895 11 1 0 4.579265 0.186590 -0.450453 12 1 0 3.864019 -0.009696 1.139295 13 6 0 2.872112 -1.147946 -0.400832 14 1 0 3.477657 -2.036615 -0.254929 15 1 0 2.667784 -1.056393 -1.463198 16 6 0 1.531842 -1.304822 0.361704 17 1 0 1.003719 -2.174538 -0.005558 18 1 0 1.755893 -1.472878 1.414115 19 6 0 -1.505376 -1.370276 -0.087786 20 1 0 -1.167310 -2.070611 -0.847888 21 1 0 -1.335578 -1.840840 0.877511 22 6 0 -3.021328 -1.117511 -0.252782 23 1 0 -3.567952 -1.995767 0.071891 24 1 0 -3.257772 -0.950530 -1.298899 25 6 0 -3.438746 0.121239 0.561001 26 1 0 -3.059630 0.027528 1.573694 27 1 0 -4.518332 0.201515 0.617614 28 6 0 -2.855486 1.386225 -0.107020 29 1 0 -3.462615 1.634442 -0.974462 30 1 0 -2.917795 2.233248 0.573278 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1567138 0.5018806 0.4300538 Leave Link 202 at Fri Mar 23 10:35:02 2018, MaxMem= 31457280000 cpu: 0.2 elap: 0.0 (Enter /apps/gaussian/g16-a03/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 144 symmetry adapted cartesian basis functions of A symmetry. There are 144 symmetry adapted basis functions of A symmetry. 144 basis functions, 234 primitive gaussians, 144 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 693.7620426997 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Fri Mar 23 10:35:02 2018, MaxMem= 31457280000 cpu: 1.2 elap: 0.1 (Enter /apps/gaussian/g16-a03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 6.03D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Leave Link 302 at Fri Mar 23 10:35:03 2018, MaxMem= 31457280000 cpu: 2.8 elap: 0.1 (Enter /apps/gaussian/g16-a03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 23 10:35:03 2018, MaxMem= 31457280000 cpu: 0.7 elap: 0.1 (Enter /apps/gaussian/g16-a03/l401.exe) Initial guess from the checkpoint file: "CAS_S1_opt.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000002 -0.000021 0.000034 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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. Harris En= -463.185103715895 Leave Link 401 at Fri Mar 23 10:35:03 2018, MaxMem= 31457280000 cpu: 8.9 elap: 0.4 (Enter /apps/gaussian/g16-a03/l405.exe) Truncation Level= 99999 a= 2 b= 0 c= 2 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 4 no. active ELECTRONS (N)= 4 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 BOTTOM WEIGHT= 6 TOP WEIGHT= 14 Configuration 1 Symmetry 1 1100 Configuration 2 Symmetry 1 1ab0 Configuration 3 Symmetry 1 1010 Configuration 4 Symmetry 1 a1b0 Configuration 5 Symmetry 1 1a0b Configuration 6 Symmetry 1 ab10 Configuration 7 Symmetry 1 10ab Configuration 8 Symmetry 1 a10b Configuration 9 Symmetry 1 0110 Configuration 10 Symmetry 1 abab Configuration 11 Symmetry 1 1001 Configuration 12 Symmetry 1 aabb Configuration 13 Symmetry 1 01ab Configuration 14 Symmetry 1 ab01 Configuration 15 Symmetry 1 a01b Configuration 16 Symmetry 1 0101 Configuration 17 Symmetry 1 0a1b Configuration 18 Symmetry 1 a0b1 Configuration 19 Symmetry 1 0ab1 Configuration 20 Symmetry 1 0011 NO OF BASIS FUNCTIONS = 20 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 20 TERTIARY SPACE = 20 NO. OF ORBITALS = 4 NO. OF ELECTRONS = 4 NO. OF WEIGHTS = 9 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 3693 LenMCI= 1527. Leave Link 405 at Fri Mar 23 10:35:27 2018, MaxMem= 31457280000 cpu: 562.3 elap: 23.4 (Enter /apps/gaussian/g16-a03/l510.exe) Enter MCSCF program. NBasis= 144 NCore= 43 NVal= 4 NVirt= 97 IFrame=0 Acc= 1.00D-08. Memory needed for Incore Integrals: 60912900 Integrals KEPT IN MEMORY IBUJAK length= 229680 Integral file not found: evaluate integrals FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 2ND ORD PT ENERGY CV -0.000008 CU -0.000066 UV -0.000014 TOTAL -462.167569 ITN= 1 MaxIt= 64 E= -462.1674803010 DE=-4.62D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -462.1675957634 DE=-1.15D-04 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -462.1676097129 DE=-1.39D-05 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -462.1676126974 DE=-2.98D-06 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -462.1676136090 DE=-9.12D-07 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -462.1676139359 DE=-3.27D-07 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -462.1676140606 DE=-1.25D-07 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -462.1676141094 DE=-4.88D-08 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -462.1676141287 DE=-1.93D-08 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -462.1676141364 DE=-7.71D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -462.2825512 ( 1) 0.7730927 ( 3)-0.3453963 ( 4)-0.3083596 ( 2)-0.2990534 ( 10)-0.2266374 ( 16)-0.1249218 ( 12) 0.1029079 ( 17)-0.0662498 ( 20) 0.0647860 ( 5)-0.0587384 ( 19) 0.0527058 ( 18)-0.0424476 ( 7) 0.0362905 ( 6) 0.0350995 ( 13)-0.0294291 ( 11)-0.0279882 ( 9) 0.0086260 ( 15) 0.0073190 ( 14) 0.0027486 ( 8) 0.0005263 ( ( 2) EIGENVALUE -462.1676141 3.1276 eV ( 4) 0.6027082 ( 3)-0.4554990 ( 5)-0.3919222 ( 10) 0.3377517 ( 2)-0.1813458 ( 18) 0.1791695 ( 11) 0.1785818 ( 6)-0.1405700 ( 16)-0.1097914 ( 9) 0.1043575 ( 17)-0.0903960 ( 7) 0.0622366 ( 19) 0.0551663 ( 20) 0.0472393 ( 14) 0.0430756 ( 15)-0.0406288 ( 1) 0.0235389 ( 8) 0.0201171 ( 12)-0.0146812 ( 13)-0.0001842 ( Final one electron symbolic density matrix: 1 2 3 4 1 0.139390D+01 2 0.189499D-04 0.110793D+01 3 -0.557755D-06 -0.178180D-04 0.104982D+01 4 -0.429417D-05 -0.151706D-05 -0.164847D-04 0.448350D+00 MCSCF converged. Leave Link 510 at Fri Mar 23 10:36:12 2018, MaxMem= 31457280000 cpu: 991.2 elap: 41.3 (Enter /apps/gaussian/g16-a03/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. Leave Link 701 at Fri Mar 23 10:36:16 2018, MaxMem= 31457280000 cpu: 2.5 elap: 0.1 (Enter /apps/gaussian/g16-a03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 23 10:36:16 2018, MaxMem= 31457280000 cpu: 0.5 elap: 0.0 (Enter /apps/gaussian/g16-a03/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 300000000 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 300000000 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Mar 23 10:36:17 2018, MaxMem= 31457280000 cpu: 13.6 elap: 0.6 (Enter /apps/gaussian/g16-a03/l716.exe) Dipole =-8.13754144D-02-9.49611469D-02-8.48352626D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000164290 -0.000080447 -0.000287780 2 6 -0.000118413 -0.000343278 0.000134634 3 6 0.000364768 0.000174192 0.000114352 4 6 -0.000079079 0.000004024 0.000169091 5 1 0.000073870 0.000012743 0.000045985 6 1 -0.000016276 0.000032107 -0.000123525 7 6 0.000015849 0.000028661 -0.000060544 8 1 0.000006926 0.000013437 -0.000011456 9 1 -0.000007832 -0.000018073 0.000016412 10 6 -0.000014523 -0.000004784 -0.000005894 11 1 -0.000000416 0.000019363 0.000004768 12 1 -0.000005829 0.000009428 0.000002755 13 6 0.000026774 0.000021232 -0.000028474 14 1 -0.000001315 -0.000008614 -0.000005788 15 1 -0.000014300 0.000001525 0.000017451 16 6 -0.000031580 0.000053793 -0.000020724 17 1 -0.000031240 -0.000002991 0.000016105 18 1 0.000006742 0.000009636 -0.000005354 19 6 -0.000020434 0.000097401 -0.000087390 20 1 0.000018179 -0.000021264 -0.000001410 21 1 0.000032219 -0.000000663 0.000013393 22 6 -0.000040308 -0.000001351 0.000024460 23 1 -0.000013772 0.000017549 -0.000001424 24 1 -0.000010821 0.000028142 0.000007189 25 6 0.000002150 -0.000005748 -0.000045752 26 1 0.000018908 -0.000019076 -0.000006345 27 1 -0.000008072 -0.000020314 0.000009899 28 6 -0.000007186 -0.000015117 0.000114846 29 1 0.000022055 0.000012281 -0.000001841 30 1 -0.000002754 0.000006205 0.000002361 ------------------------------------------------------------------- Cartesian Forces: Max 0.000364768 RMS 0.000078714 Leave Link 716 at Fri Mar 23 10:36:17 2018, MaxMem= 31457280000 cpu: 0.5 elap: 0.0 (Enter /apps/gaussian/g16-a03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000288391 RMS 0.000033961 Search for a local minimum. Step number 20 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .33961D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 DE= -8.34D-06 DEPred=-3.79D-06 R= 2.20D+00 TightC=F SS= 1.41D+00 RLast= 5.42D-02 DXNew= 5.0454D+00 1.6270D-01 Trust test= 2.20D+00 RLast= 5.42D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00159 0.00301 0.00365 0.00429 0.00557 Eigenvalues --- 0.00648 0.00851 0.00971 0.01397 0.01477 Eigenvalues --- 0.01695 0.02789 0.03034 0.03098 0.03542 Eigenvalues --- 0.04204 0.04422 0.04626 0.04871 0.04890 Eigenvalues --- 0.05000 0.05256 0.05310 0.05758 0.05969 Eigenvalues --- 0.06137 0.06398 0.07145 0.07412 0.07754 Eigenvalues --- 0.07932 0.08116 0.08171 0.08544 0.08934 Eigenvalues --- 0.09027 0.09201 0.09254 0.09458 0.11217 Eigenvalues --- 0.11717 0.12003 0.12090 0.13617 0.15578 Eigenvalues --- 0.16524 0.17406 0.18426 0.18922 0.22347 Eigenvalues --- 0.22790 0.23135 0.23724 0.24443 0.24832 Eigenvalues --- 0.26644 0.27697 0.28038 0.28614 0.29738 Eigenvalues --- 0.30274 0.30615 0.31628 0.35044 0.35241 Eigenvalues --- 0.35304 0.35338 0.35417 0.35451 0.35468 Eigenvalues --- 0.35495 0.35523 0.35606 0.35634 0.35791 Eigenvalues --- 0.35806 0.35857 0.36029 0.36321 0.36828 Eigenvalues --- 0.37335 0.43149 0.50276 0.61143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 RFO step: Lambda=-4.09968405D-06. NNeg= 0 NGDIIS= 7 SimSw= 2.50D-01 Rises=F DC= -8.34D-06 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.2138949292D-02 NUsed= 7 OKEnD=F EnDIS=F InvSVX: RCond= 4.06D-07 Info= 0 Equed=N FErr= 6.27D-12 BErr= 3.84D-17 DidBck=F Rises=F RFO-DIIS coefs: 1.37965 -0.11498 -0.33230 0.01215 0.04505 RFO-DIIS coefs: 0.00685 0.00358 Iteration 1 RMS(Cart)= 0.00362024 RMS(Int)= 0.00001861 Iteration 2 RMS(Cart)= 0.00001160 RMS(Int)= 0.00001724 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001724 ITry= 1 IFail=0 DXMaxC= 1.44D-02 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80244 0.00002 -0.00170 0.00072 -0.00098 2.80147 R2 2.02951 0.00001 -0.00018 -0.00003 -0.00021 2.02930 R3 2.85735 0.00004 0.00009 0.00006 0.00015 2.85750 R4 2.80549 -0.00029 0.00119 -0.00089 0.00029 2.80577 R5 2.02725 -0.00001 0.00011 -0.00007 0.00004 2.02730 R6 2.85572 0.00002 -0.00073 0.00052 -0.00022 2.85550 R7 2.74177 0.00019 0.00043 -0.00028 0.00015 2.74191 R8 2.86196 -0.00007 -0.00013 -0.00011 -0.00024 2.86171 R9 2.87441 -0.00004 0.00019 -0.00011 0.00007 2.87448 R10 2.06016 0.00001 0.00003 0.00001 0.00004 2.06020 R11 2.04910 -0.00001 0.00013 -0.00010 0.00002 2.04913 R12 2.92218 -0.00004 -0.00008 -0.00002 -0.00009 2.92208 R13 2.05038 -0.00000 0.00001 -0.00001 -0.00001 2.05037 R14 2.05126 -0.00000 -0.00000 -0.00000 -0.00000 2.05126 R15 2.91068 -0.00001 -0.00006 0.00007 0.00003 2.91070 R16 2.05077 0.00001 0.00004 -0.00001 0.00002 2.05079 R17 2.05168 -0.00001 0.00002 -0.00004 -0.00003 2.05165 R18 2.92901 0.00003 -0.00023 0.00013 -0.00009 2.92892 R19 2.04423 0.00002 -0.00002 0.00004 0.00002 2.04425 R20 2.05799 -0.00001 0.00011 -0.00006 0.00005 2.05804 R21 2.05495 0.00002 0.00000 0.00004 0.00004 2.05499 R22 2.05456 0.00002 -0.00012 0.00002 -0.00010 2.05446 R23 2.92097 0.00004 0.00012 0.00031 0.00042 2.92139 R24 2.04889 -0.00001 0.00001 -0.00004 -0.00004 2.04885 R25 2.05116 0.00000 -0.00002 0.00001 -0.00001 2.05115 R26 2.90980 -0.00007 0.00000 -0.00011 -0.00009 2.90971 R27 2.05108 0.00000 0.00003 -0.00002 0.00001 2.05109 R28 2.04855 0.00001 -0.00007 0.00003 -0.00004 2.04851 R29 2.91939 -0.00002 0.00022 0.00004 0.00026 2.91965 R30 2.05509 -0.00001 0.00008 -0.00006 0.00001 2.05511 R31 2.05636 0.00001 -0.00007 0.00006 -0.00001 2.05635 A1 2.08426 -0.00003 0.00233 -0.00026 0.00207 2.08632 A2 2.10466 -0.00001 -0.00054 -0.00030 -0.00086 2.10381 A3 2.08498 0.00006 -0.00027 0.00096 0.00066 2.08564 A4 2.08644 -0.00000 -0.00019 -0.00000 -0.00009 2.08636 A5 2.04774 0.00004 0.00074 -0.00039 0.00036 2.04811 A6 2.09480 -0.00006 0.00056 -0.00080 -0.00014 2.09466 A7 2.14613 -0.00000 -0.00067 0.00033 -0.00025 2.14588 A8 1.99400 0.00002 0.00005 -0.00004 0.00001 1.99401 A9 2.14305 -0.00002 0.00044 -0.00029 0.00024 2.14329 A10 2.12042 0.00003 0.00130 0.00005 0.00134 2.12177 A11 2.05247 -0.00006 -0.00091 -0.00060 -0.00152 2.05095 A12 2.10894 0.00003 -0.00014 0.00052 0.00037 2.10931 A13 1.91883 0.00001 -0.00003 0.00006 0.00003 1.91886 A14 1.92909 0.00000 0.00012 -0.00018 -0.00005 1.92905 A15 1.92347 -0.00002 0.00049 -0.00016 0.00032 1.92379 A16 1.87506 0.00000 -0.00032 0.00024 -0.00008 1.87498 A17 1.89368 0.00000 -0.00011 -0.00004 -0.00015 1.89352 A18 1.92278 0.00001 -0.00018 0.00009 -0.00008 1.92270 A19 1.91772 -0.00001 -0.00012 -0.00003 -0.00015 1.91757 A20 1.90412 0.00001 0.00017 -0.00018 -0.00001 1.90410 A21 1.93124 -0.00004 -0.00007 0.00006 -0.00001 1.93122 A22 1.88227 -0.00000 0.00000 0.00001 0.00002 1.88229 A23 1.92145 0.00003 0.00000 0.00009 0.00010 1.92155 A24 1.90626 0.00001 0.00002 0.00004 0.00006 1.90631 A25 1.92005 0.00001 -0.00009 0.00009 0.00000 1.92005 A26 1.91004 0.00001 -0.00004 0.00008 0.00004 1.91009 A27 1.93653 -0.00002 0.00001 0.00004 0.00006 1.93659 A28 1.88139 -0.00000 -0.00004 0.00006 0.00001 1.88140 A29 1.91079 0.00000 -0.00006 -0.00001 -0.00007 1.91071 A30 1.90413 -0.00000 0.00021 -0.00026 -0.00004 1.90408 A31 1.92643 -0.00001 0.00054 -0.00028 0.00025 1.92668 A32 1.94430 -0.00001 0.00007 -0.00013 -0.00006 1.94424 A33 1.90826 -0.00000 -0.00019 0.00010 -0.00009 1.90817 A34 1.91400 0.00002 0.00002 0.00009 0.00011 1.91411 A35 1.88930 0.00000 -0.00011 -0.00003 -0.00014 1.88915 A36 1.88017 -0.00000 -0.00035 0.00027 -0.00008 1.88008 A37 1.93152 -0.00002 -0.00031 0.00014 -0.00016 1.93136 A38 1.90143 -0.00003 0.00010 -0.00014 -0.00003 1.90140 A39 1.95190 0.00005 -0.00006 -0.00017 -0.00025 1.95165 A40 1.86848 -0.00000 0.00033 -0.00016 0.00017 1.86865 A41 1.91304 0.00001 0.00002 0.00016 0.00020 1.91324 A42 1.89517 -0.00001 -0.00005 0.00016 0.00010 1.89527 A43 1.90713 0.00002 -0.00024 0.00030 0.00006 1.90719 A44 1.91950 0.00003 0.00015 0.00010 0.00026 1.91976 A45 1.91878 -0.00003 0.00011 -0.00021 -0.00010 1.91869 A46 1.87905 -0.00000 0.00001 0.00006 0.00007 1.87913 A47 1.93556 -0.00001 -0.00010 -0.00002 -0.00012 1.93544 A48 1.90344 -0.00001 0.00006 -0.00023 -0.00017 1.90328 A49 1.90600 -0.00001 0.00006 -0.00031 -0.00025 1.90575 A50 1.93601 -0.00001 -0.00005 0.00006 0.00001 1.93602 A51 1.90484 -0.00001 -0.00000 0.00000 -0.00000 1.90483 A52 1.88128 0.00000 0.00018 -0.00009 0.00009 1.88138 A53 1.92013 0.00001 0.00009 -0.00009 0.00000 1.92014 A54 1.91552 0.00002 -0.00027 0.00042 0.00014 1.91566 A55 1.93715 0.00001 -0.00028 -0.00011 -0.00040 1.93676 A56 1.90688 -0.00001 -0.00005 -0.00020 -0.00025 1.90663 A57 1.93286 -0.00001 0.00028 0.00007 0.00035 1.93321 A58 1.89761 0.00000 -0.00004 0.00016 0.00011 1.89772 A59 1.92348 0.00001 -0.00004 0.00010 0.00007 1.92355 A60 1.86401 -0.00000 0.00015 -0.00001 0.00014 1.86415 D1 0.83285 -0.00005 -0.01010 0.00005 -0.01010 0.82275 D2 -2.36415 -0.00002 -0.00555 -0.00050 -0.00610 -2.37026 D3 -2.45554 0.00003 0.00225 0.00320 0.00547 -2.45007 D4 0.63064 0.00007 0.00680 0.00266 0.00946 0.64010 D5 -0.14881 -0.00006 -0.00478 -0.00287 -0.00765 -0.15646 D6 -2.24119 -0.00006 -0.00452 -0.00287 -0.00738 -2.24857 D7 1.99354 -0.00005 -0.00484 -0.00277 -0.00760 1.98594 D8 2.84593 0.00002 0.00789 0.00018 0.00802 2.85395 D9 0.75355 0.00002 0.00815 0.00018 0.00830 0.76185 D10 -1.29491 0.00003 0.00783 0.00028 0.00808 -1.28683 D11 0.46250 -0.00004 0.00087 -0.00248 -0.00160 0.46090 D12 -2.67496 -0.00006 0.00148 -0.00224 -0.00077 -2.67573 D13 -2.33169 0.00003 -0.00339 0.00138 -0.00199 -2.33368 D14 0.81404 0.00001 -0.00279 0.00162 -0.00117 0.81287 D15 1.25429 -0.00002 0.00206 -0.00101 0.00104 1.25533 D16 -2.96180 -0.00001 0.00172 -0.00078 0.00093 -2.96087 D17 -0.83228 -0.00002 0.00190 -0.00089 0.00101 -0.83126 D18 -1.53816 0.00004 -0.00208 0.00270 0.00063 -1.53752 D19 0.52893 0.00004 -0.00242 0.00293 0.00052 0.52945 D20 2.65846 0.00004 -0.00223 0.00282 0.00061 2.65906 D21 0.22076 -0.00000 -0.00212 0.00141 -0.00070 0.22006 D22 -2.86364 -0.00003 -0.00678 0.00201 -0.00477 -2.86841 D23 -2.92531 0.00002 -0.00275 0.00115 -0.00160 -2.92691 D24 0.27347 -0.00001 -0.00741 0.00175 -0.00567 0.26780 D25 -0.85277 -0.00000 0.00179 -0.00119 0.00060 -0.85216 D26 -2.98347 -0.00001 0.00134 -0.00101 0.00033 -2.98314 D27 1.22363 -0.00000 0.00186 -0.00133 0.00052 1.22415 D28 2.29295 -0.00002 0.00235 -0.00094 0.00143 2.29438 D29 0.16225 -0.00003 0.00191 -0.00077 0.00115 0.16340 D30 -1.91383 -0.00002 0.00243 -0.00109 0.00135 -1.91248 D31 1.99196 -0.00001 -0.00531 -0.00049 -0.00580 1.98616 D32 -2.24141 -0.00004 -0.00503 -0.00068 -0.00571 -2.24712 D33 -0.14638 -0.00004 -0.00507 -0.00068 -0.00576 -0.15215 D34 -1.20466 0.00002 -0.00074 -0.00105 -0.00180 -1.20647 D35 0.84515 -0.00001 -0.00046 -0.00124 -0.00171 0.84344 D36 2.94018 -0.00001 -0.00050 -0.00124 -0.00177 2.93841 D37 3.05139 0.00000 -0.00055 0.00002 -0.00054 3.05085 D38 -1.17166 0.00000 -0.00052 -0.00009 -0.00062 -1.17228 D39 0.92597 -0.00001 -0.00043 -0.00012 -0.00056 0.92541 D40 0.94962 0.00000 -0.00075 0.00007 -0.00068 0.94895 D41 3.00976 -0.00000 -0.00071 -0.00004 -0.00075 3.00901 D42 -1.17579 -0.00001 -0.00062 -0.00007 -0.00069 -1.17649 D43 -1.09854 -0.00000 -0.00019 -0.00025 -0.00045 -1.09898 D44 0.96159 -0.00001 -0.00016 -0.00036 -0.00052 0.96108 D45 3.05923 -0.00001 -0.00007 -0.00039 -0.00046 3.05876 D46 3.13514 -0.00000 -0.00019 0.00038 0.00019 3.13533 D47 1.07116 -0.00001 -0.00006 0.00021 0.00014 1.07131 D48 -1.03097 -0.00000 -0.00031 0.00045 0.00014 -1.03084 D49 1.01192 0.00001 0.00001 0.00031 0.00032 1.01223 D50 -1.05206 -0.00000 0.00014 0.00014 0.00027 -1.05179 D51 3.12899 0.00001 -0.00011 0.00038 0.00026 3.12925 D52 -1.05169 -0.00001 -0.00001 0.00021 0.00020 -1.05149 D53 -3.11567 -0.00002 0.00012 0.00004 0.00016 -3.11551 D54 1.06538 -0.00001 -0.00014 0.00029 0.00015 1.06553 D55 0.97630 -0.00000 0.00001 0.00003 0.00003 0.97633 D56 3.12475 -0.00001 0.00047 -0.00027 0.00020 3.12495 D57 -1.11160 -0.00000 -0.00001 0.00009 0.00009 -1.11152 D58 3.09880 0.00000 -0.00013 0.00016 0.00002 3.09883 D59 -1.03593 -0.00000 0.00033 -0.00013 0.00019 -1.03574 D60 1.01090 0.00000 -0.00015 0.00022 0.00008 1.01098 D61 -1.12934 0.00000 -0.00009 0.00007 -0.00003 -1.12937 D62 1.01911 -0.00001 0.00037 -0.00022 0.00014 1.01925 D63 3.06594 0.00000 -0.00011 0.00013 0.00003 3.06597 D64 -2.86778 0.00001 0.00249 -0.00069 0.00181 -2.86598 D65 1.35634 -0.00001 0.00254 -0.00101 0.00153 1.35787 D66 -0.73978 -0.00000 0.00229 -0.00065 0.00164 -0.73814 D67 1.26655 0.00000 0.00292 -0.00087 0.00205 1.26860 D68 -0.79251 -0.00002 0.00296 -0.00119 0.00177 -0.79074 D69 -2.88863 -0.00001 0.00271 -0.00084 0.00187 -2.88675 D70 -0.76910 0.00000 0.00254 -0.00086 0.00168 -0.76742 D71 -2.82816 -0.00002 0.00259 -0.00118 0.00140 -2.82675 D72 1.35891 -0.00001 0.00234 -0.00083 0.00151 1.36042 D73 -0.87585 0.00001 -0.00092 0.00079 -0.00013 -0.87599 D74 -2.94681 0.00001 -0.00115 0.00105 -0.00010 -2.94691 D75 1.22380 0.00001 -0.00078 0.00049 -0.00028 1.22351 D76 1.23515 0.00000 -0.00122 0.00101 -0.00020 1.23494 D77 -0.83581 0.00001 -0.00145 0.00127 -0.00017 -0.83598 D78 -2.94839 0.00001 -0.00107 0.00071 -0.00035 -2.94874 D79 -2.98168 -0.00001 -0.00122 0.00094 -0.00029 -2.98197 D80 1.23055 0.00000 -0.00145 0.00120 -0.00026 1.23029 D81 -0.88203 -0.00000 -0.00108 0.00064 -0.00044 -0.88247 D82 -0.74320 -0.00000 0.00176 0.00133 0.00309 -0.74011 D83 1.35470 -0.00001 0.00150 0.00112 0.00261 1.35731 D84 -2.89096 -0.00001 0.00163 0.00125 0.00288 -2.88809 D85 1.34775 -0.00001 0.00189 0.00090 0.00279 1.35053 D86 -2.83754 -0.00002 0.00162 0.00069 0.00230 -2.83524 D87 -0.80002 -0.00001 0.00175 0.00082 0.00257 -0.79745 D88 -2.86822 0.00001 0.00200 0.00099 0.00299 -2.86523 D89 -0.77032 -0.00000 0.00173 0.00078 0.00251 -0.76781 D90 1.26721 0.00000 0.00186 0.00091 0.00277 1.26998 Item Value Threshold Converged? Maximum Force 0.000288 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.014406 0.001800 NO RMS Displacement 0.003624 0.001200 NO Predicted change in Energy=-1.994843D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Mar 23 10:36:17 2018, MaxMem= 31457280000 cpu: 1.2 elap: 0.1 (Enter /apps/gaussian/g16-a03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.349899 1.273381 -0.265804 2 6 0 1.582810 1.049235 0.530467 3 6 0 0.718781 -0.132312 0.281693 4 6 0 -0.706582 -0.028872 0.030857 5 1 0 -0.905753 1.930554 -0.989705 6 1 0 1.153325 1.940690 0.944892 7 6 0 2.895559 1.118457 -0.214669 8 1 0 2.714310 1.332572 -1.268171 9 1 0 3.513717 1.918324 0.177647 10 6 0 3.641521 -0.231958 -0.109962 11 1 0 4.537529 -0.206662 -0.721337 12 1 0 3.945812 -0.390674 0.919834 13 6 0 2.730370 -1.391720 -0.554048 14 1 0 3.265794 -2.332963 -0.482528 15 1 0 2.445278 -1.250178 -1.592031 16 6 0 1.451213 -1.457243 0.318712 17 1 0 0.819561 -2.266998 -0.021197 18 1 0 1.748446 -1.676331 1.343271 19 6 0 -1.607075 -1.250661 0.131457 20 1 0 -1.398973 -1.948205 -0.676431 21 1 0 -1.395445 -1.769292 1.063218 22 6 0 -3.103882 -0.864554 0.111272 23 1 0 -3.694791 -1.704201 0.459587 24 1 0 -3.415804 -0.640885 -0.904018 25 6 0 -3.338097 0.375357 0.993654 26 1 0 -2.881338 0.213549 1.964868 27 1 0 -4.397328 0.544930 1.149821 28 6 0 -2.706613 1.609303 0.311260 29 1 0 -3.364356 1.940678 -0.488899 30 1 0 -2.631842 2.432889 1.018535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.047142 0.000000 3 C 2.560305 1.484752 0.000000 4 C 1.482473 2.579388 1.450958 0.000000 5 H 1.073860 3.046406 2.917359 2.218234 0.000000 6 H 2.859583 1.072799 2.219459 2.859001 2.825344 7 C 4.248591 1.511068 2.559132 3.788411 3.963603 8 H 4.186411 2.143751 2.920634 3.904293 3.679672 9 H 4.926191 2.146671 3.468083 4.650165 4.571058 10 C 5.215803 2.507966 2.950547 4.355120 5.111566 11 H 6.087680 3.445962 3.948978 5.300764 5.853976 12 H 5.676211 2.794409 3.299651 4.750363 5.707199 13 C 4.882053 2.907117 2.516160 3.743275 4.944562 14 H 5.861511 3.911248 3.451691 4.620841 5.986369 15 H 4.746641 3.245943 2.782312 3.749610 4.659320 16 C 3.955274 2.518847 1.514354 2.603686 4.329481 17 H 4.159407 3.447359 2.158421 2.709434 4.640491 18 H 4.570521 2.849000 2.138025 3.234767 5.049472 19 C 2.568023 3.952733 2.585127 1.521111 3.445139 20 H 3.248021 4.396849 2.949636 2.159515 3.922522 21 H 3.320577 4.134964 2.785756 2.137607 4.259477 22 C 2.790952 5.079705 3.895893 2.540056 3.722439 23 H 3.858848 5.953109 4.688507 3.452526 4.805270 24 H 2.887853 5.468126 4.331207 2.930603 3.594439 25 C 2.519050 4.988385 4.150046 2.831122 3.502663 26 H 2.905933 4.762825 3.989180 2.920400 3.947220 27 H 3.438235 6.033240 5.233248 3.899095 4.323034 28 C 1.512125 4.331383 3.842841 2.600456 2.244730 29 H 2.133798 5.129155 4.643610 3.348587 2.509111 30 H 2.153454 4.462735 4.283674 3.277560 2.695321 6 7 8 9 10 6 H 0.000000 7 C 2.248561 0.000000 8 H 2.775632 1.090213 0.000000 9 H 2.482059 1.084352 1.752868 0.000000 10 C 3.467598 1.546300 2.156136 2.173193 0.000000 11 H 4.340539 2.169958 2.447937 2.524269 1.085011 12 H 3.637839 2.160464 3.045249 2.463538 1.085479 13 C 3.979805 2.538396 2.816381 3.479282 1.540278 14 H 4.976360 3.481540 3.789132 4.309378 2.166609 15 H 4.276302 2.776744 2.616842 3.783217 2.159698 16 C 3.467966 3.000809 3.449157 3.958317 2.546082 17 H 4.330053 3.975990 4.254636 4.981459 3.480334 18 H 3.687237 3.399100 4.099515 4.170900 2.789593 19 C 4.297232 5.099630 5.225555 6.022218 5.351990 20 H 4.926096 5.297229 5.294597 6.309835 5.354714 21 H 4.502687 5.327738 5.652170 6.203436 5.395440 22 C 5.166055 6.327074 6.370369 7.179236 6.778612 23 H 6.084815 7.201022 7.299570 8.072469 7.504222 24 H 5.564165 6.588155 6.450228 7.465776 7.113619 25 C 4.756629 6.393020 6.531750 7.070641 7.092381 26 H 4.505760 6.240335 6.558661 6.855446 6.859380 27 H 5.727119 7.441570 7.552647 8.088014 8.173965 28 C 3.925612 5.648173 5.653105 6.229434 6.623177 29 H 4.739746 6.319635 6.158510 6.910330 7.344811 30 H 3.817744 5.813835 5.917860 6.224127 6.908690 11 12 13 14 15 11 H 0.000000 12 H 1.754261 0.000000 13 C 2.167527 2.156785 0.000000 14 H 2.489075 2.490287 1.085234 0.000000 15 H 2.494904 3.049560 1.085689 1.754043 0.000000 16 C 3.488696 2.778838 1.549918 2.168312 2.163788 17 H 4.307953 3.765577 2.168232 2.490228 2.478789 18 H 3.768490 2.580819 2.155225 2.463139 3.046831 19 C 6.290735 5.674123 4.393545 5.029236 4.403632 20 H 6.186844 5.791432 4.168468 4.684623 4.012958 21 H 6.389572 5.518167 4.447522 4.943097 4.697976 22 C 7.714741 7.111717 5.895681 6.563658 5.817485 23 H 8.450343 7.766337 6.512126 7.052139 6.489663 24 H 7.967272 7.588308 6.201748 6.905399 5.932696 25 C 8.081177 7.324451 6.507245 7.288724 6.540303 26 H 7.901384 6.933048 6.357129 7.089549 6.570150 27 H 9.159574 8.398585 7.580096 8.346872 7.586925 28 C 7.539336 6.973165 6.270222 7.200084 6.192022 29 H 8.191757 7.801172 6.946568 7.888152 6.719398 30 H 7.835449 7.158755 6.771555 7.729725 6.793908 16 17 18 19 20 16 C 0.000000 17 H 1.081769 0.000000 18 H 1.089068 1.753137 0.000000 19 C 3.070971 2.635300 3.592939 0.000000 20 H 3.058580 2.335134 3.749581 1.087455 0.000000 21 H 2.958906 2.515933 3.157709 1.087173 1.748828 22 C 4.598173 4.168669 5.071676 1.545936 2.168293 23 H 5.153851 4.574633 5.514572 2.161464 2.573102 24 H 5.084226 4.621897 5.726424 2.171528 2.414227 25 C 5.172181 5.029720 5.495869 2.526610 3.456636 26 H 4.926700 4.877933 5.039140 2.670029 3.721163 27 H 6.237377 6.041039 6.537734 3.470839 4.305932 28 C 5.166360 5.250728 5.630985 3.069317 3.916800 29 H 5.948765 5.952180 6.525362 3.695608 4.361343 30 H 5.682799 5.923019 6.014820 3.924996 4.856631 21 22 23 24 25 21 H 0.000000 22 C 2.154880 0.000000 23 H 2.378150 1.084206 0.000000 24 H 3.037296 1.085420 1.751540 0.000000 25 C 2.894522 1.539752 2.176470 2.154053 0.000000 26 H 2.636762 2.155841 2.570086 3.040759 1.085388 27 H 3.791362 2.176748 2.455315 2.566671 1.084026 28 C 3.701285 2.513521 3.460897 2.653903 1.545010 29 H 4.477673 2.880518 3.780735 2.615232 2.156127 30 H 4.380524 3.452402 4.307876 3.709298 2.175512 26 27 28 29 30 26 H 0.000000 27 H 1.752809 0.000000 28 C 2.170962 2.166701 0.000000 29 H 3.039285 2.387582 1.087515 0.000000 30 H 2.425543 2.588159 1.088174 1.746771 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 RotChk: IX=2 Diff= 4.95D-04 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 -1.428942 1.155649 -0.549664 2 6 0 1.430223 1.209159 0.502659 3 6 0 0.694913 -0.049370 0.219969 4 6 0 -0.706287 -0.077354 -0.155711 5 1 0 -0.979829 1.830299 -1.254163 6 1 0 0.891714 2.070028 0.848794 7 6 0 2.793129 1.373655 -0.128811 8 1 0 2.688294 1.543972 -1.200523 9 1 0 3.304090 2.234294 0.288369 10 6 0 3.638722 0.096726 0.084424 11 1 0 4.579920 0.184501 -0.448203 12 1 0 3.863072 -0.008279 1.141261 13 6 0 2.872077 -1.149244 -0.397521 14 1 0 3.476957 -2.037950 -0.249019 15 1 0 2.668962 -1.059873 -1.460290 16 6 0 1.530904 -1.303842 0.363794 17 1 0 1.002754 -2.174159 -0.002033 18 1 0 1.753833 -1.469720 1.416817 19 6 0 -1.505283 -1.370165 -0.092310 20 1 0 -1.168122 -2.067386 -0.855699 21 1 0 -1.333701 -1.844206 0.870908 22 6 0 -3.021765 -1.116975 -0.253851 23 1 0 -3.567832 -1.995816 0.070113 24 1 0 -3.260479 -0.947580 -1.299058 25 6 0 -3.437425 0.119991 0.563448 26 1 0 -3.056312 0.023723 1.575156 27 1 0 -4.516868 0.200314 0.622302 28 6 0 -2.854970 1.386453 -0.102791 29 1 0 -3.465065 1.638415 -0.967076 30 1 0 -2.913176 2.231322 0.580531 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1567674 0.5018943 0.4300706 Leave Link 202 at Fri Mar 23 10:36:17 2018, MaxMem= 31457280000 cpu: 0.2 elap: 0.0 (Enter /apps/gaussian/g16-a03/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 144 symmetry adapted cartesian basis functions of A symmetry. There are 144 symmetry adapted basis functions of A symmetry. 144 basis functions, 234 primitive gaussians, 144 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 693.7735933988 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Fri Mar 23 10:36:17 2018, MaxMem= 31457280000 cpu: 1.2 elap: 0.1 (Enter /apps/gaussian/g16-a03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 6.02D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Leave Link 302 at Fri Mar 23 10:36:17 2018, MaxMem= 31457280000 cpu: 2.6 elap: 0.1 (Enter /apps/gaussian/g16-a03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 23 10:36:17 2018, MaxMem= 31457280000 cpu: 0.7 elap: 0.1 (Enter /apps/gaussian/g16-a03/l401.exe) Initial guess from the checkpoint file: "CAS_S1_opt.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000003 -0.000027 0.000043 Ang= -0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Fri Mar 23 10:36:18 2018, MaxMem= 31457280000 cpu: 2.7 elap: 0.1 (Enter /apps/gaussian/g16-a03/l405.exe) Truncation Level= 99999 a= 2 b= 0 c= 2 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 4 no. active ELECTRONS (N)= 4 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 BOTTOM WEIGHT= 6 TOP WEIGHT= 14 Configuration 1 Symmetry 1 1100 Configuration 2 Symmetry 1 1ab0 Configuration 3 Symmetry 1 1010 Configuration 4 Symmetry 1 a1b0 Configuration 5 Symmetry 1 1a0b Configuration 6 Symmetry 1 ab10 Configuration 7 Symmetry 1 10ab Configuration 8 Symmetry 1 a10b Configuration 9 Symmetry 1 0110 Configuration 10 Symmetry 1 abab Configuration 11 Symmetry 1 1001 Configuration 12 Symmetry 1 aabb Configuration 13 Symmetry 1 01ab Configuration 14 Symmetry 1 ab01 Configuration 15 Symmetry 1 a01b Configuration 16 Symmetry 1 0101 Configuration 17 Symmetry 1 0a1b Configuration 18 Symmetry 1 a0b1 Configuration 19 Symmetry 1 0ab1 Configuration 20 Symmetry 1 0011 NO OF BASIS FUNCTIONS = 20 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 20 TERTIARY SPACE = 20 NO. OF ORBITALS = 4 NO. OF ELECTRONS = 4 NO. OF WEIGHTS = 9 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 3693 LenMCI= 1527. Leave Link 405 at Fri Mar 23 10:36:40 2018, MaxMem= 31457280000 cpu: 547.6 elap: 22.8 (Enter /apps/gaussian/g16-a03/l510.exe) Enter MCSCF program. NBasis= 144 NCore= 43 NVal= 4 NVirt= 97 IFrame=0 Acc= 1.00D-08. Memory needed for Incore Integrals: 60912900 Integrals KEPT IN MEMORY IBUJAK length= 229680 Integral file not found: evaluate integrals FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 2ND ORD PT ENERGY CV -0.000003 CU -0.000018 UV -0.000004 TOTAL -462.167604 ITN= 1 MaxIt= 64 E= -462.1675793981 DE=-4.62D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -462.1676116400 DE=-3.22D-05 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -462.1676157608 DE=-4.12D-06 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -462.1676167016 DE=-9.41D-07 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -462.1676169976 DE=-2.96D-07 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -462.1676171045 DE=-1.07D-07 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -462.1676171451 DE=-4.06D-08 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -462.1676171609 DE=-1.58D-08 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -462.1676171671 DE=-6.21D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -462.2827077 ( 1) 0.7767683 ( 3)-0.3487934 ( 4)-0.3076535 ( 2)-0.2863558 ( 10)-0.2269569 ( 16)-0.1254084 ( 12) 0.1031107 ( 17)-0.0665132 ( 20) 0.0653696 ( 5)-0.0585540 ( 19) 0.0504069 ( 18)-0.0420791 ( 6) 0.0345869 ( 7) 0.0340506 ( 11)-0.0280224 ( 13)-0.0273912 ( 9) 0.0084797 ( 15) 0.0070278 ( 14) 0.0023468 ( 8) 0.0003258 ( ( 2) EIGENVALUE -462.1676172 3.1318 eV ( 4) 0.6039728 ( 3)-0.4592264 ( 5)-0.3927448 ( 10) 0.3374200 ( 18) 0.1793858 ( 11) 0.1787026 ( 2)-0.1724513 ( 6)-0.1338453 ( 16)-0.1105946 ( 9) 0.1049204 ( 17)-0.0903652 ( 7) 0.0595883 ( 19) 0.0524279 ( 20) 0.0480159 ( 14) 0.0408108 ( 15)-0.0389613 ( 1) 0.0258250 ( 8) 0.0199013 ( 12)-0.0142093 ( 13)-0.0007920 ( Final one electron symbolic density matrix: 1 2 3 4 1 0.139457D+01 2 0.123919D-04 0.110671D+01 3 0.609403D-07 -0.119414D-04 0.105066D+01 4 -0.297569D-05 -0.633318D-06 -0.113242D-04 0.448064D+00 MCSCF converged. Leave Link 510 at Fri Mar 23 10:37:22 2018, MaxMem= 31457280000 cpu: 905.4 elap: 37.7 (Enter /apps/gaussian/g16-a03/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. Leave Link 701 at Fri Mar 23 10:37:26 2018, MaxMem= 31457280000 cpu: 2.7 elap: 0.1 (Enter /apps/gaussian/g16-a03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 23 10:37:26 2018, MaxMem= 31457280000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-a03/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 300000000 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 300000000 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Mar 23 10:37:26 2018, MaxMem= 31457280000 cpu: 14.5 elap: 0.6 (Enter /apps/gaussian/g16-a03/l716.exe) Dipole =-7.94703348D-02-9.34190098D-02-8.27783771D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000315892 0.000195104 -0.000211043 2 6 -0.000191458 -0.000348064 0.000168659 3 6 0.000237952 0.000321961 0.000097991 4 6 0.000122145 -0.000250272 0.000126482 5 1 0.000089948 -0.000043381 0.000015635 6 1 -0.000001581 0.000014913 -0.000107348 7 6 0.000046496 0.000056417 -0.000119100 8 1 -0.000006245 0.000016456 -0.000003478 9 1 -0.000014532 -0.000018513 0.000013406 10 6 -0.000032638 -0.000016145 0.000014022 11 1 0.000000123 0.000002498 0.000007410 12 1 -0.000007796 -0.000003668 0.000003420 13 6 0.000040762 0.000008825 -0.000044751 14 1 -0.000001582 0.000001676 -0.000010586 15 1 -0.000006958 0.000007125 0.000004823 16 6 -0.000034904 0.000000949 0.000025451 17 1 -0.000015902 -0.000005079 0.000004190 18 1 -0.000002431 0.000005904 -0.000007498 19 6 -0.000015662 0.000113370 -0.000076641 20 1 0.000000003 -0.000037184 0.000001841 21 1 0.000009627 -0.000017408 0.000020599 22 6 0.000000635 -0.000016583 0.000005964 23 1 -0.000010254 -0.000003388 -0.000010440 24 1 0.000021163 0.000000222 0.000001175 25 6 0.000054754 0.000014758 -0.000027426 26 1 0.000005020 0.000004341 -0.000002137 27 1 -0.000011802 -0.000009328 0.000017152 28 6 0.000023505 -0.000031485 0.000061499 29 1 0.000026627 0.000021563 0.000012737 30 1 -0.000009125 0.000014418 0.000017990 ------------------------------------------------------------------- Cartesian Forces: Max 0.000348064 RMS 0.000089226 Leave Link 716 at Fri Mar 23 10:37:27 2018, MaxMem= 31457280000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-a03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000328598 RMS 0.000036379 Search for a local minimum. Step number 21 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .36379D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 DE= -3.03D-06 DEPred=-1.99D-06 R= 1.52D+00 TightC=F SS= 1.41D+00 RLast= 3.04D-02 DXNew= 5.0454D+00 9.1157D-02 Trust test= 1.52D+00 RLast= 3.04D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00134 0.00299 0.00312 0.00381 0.00532 Eigenvalues --- 0.00638 0.00767 0.00911 0.01340 0.01489 Eigenvalues --- 0.01663 0.02830 0.03031 0.03068 0.03484 Eigenvalues --- 0.04204 0.04420 0.04626 0.04874 0.04894 Eigenvalues --- 0.05009 0.05258 0.05317 0.05757 0.05968 Eigenvalues --- 0.06141 0.06464 0.07158 0.07421 0.07755 Eigenvalues --- 0.07934 0.08127 0.08232 0.08545 0.08943 Eigenvalues --- 0.09037 0.09186 0.09265 0.09544 0.11241 Eigenvalues --- 0.11711 0.11999 0.12088 0.13648 0.15995 Eigenvalues --- 0.16517 0.17427 0.18463 0.19060 0.22593 Eigenvalues --- 0.22828 0.23201 0.23695 0.24689 0.25167 Eigenvalues --- 0.26770 0.27709 0.28141 0.28645 0.29762 Eigenvalues --- 0.30327 0.30598 0.31921 0.35044 0.35250 Eigenvalues --- 0.35303 0.35339 0.35415 0.35452 0.35466 Eigenvalues --- 0.35491 0.35526 0.35612 0.35637 0.35796 Eigenvalues --- 0.35809 0.35859 0.36038 0.36323 0.36866 Eigenvalues --- 0.37507 0.42546 0.56963 0.58933 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 RFO step: Lambda=-4.16253520D-06. NNeg= 0 NGDIIS= 8 SimSw= 2.50D-01 Rises=F DC= -3.03D-06 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.2520458466D-02 NUsed= 8 OKEnD=F EnDIS=F InvSVX: RCond= 3.13D-07 Info= 0 Equed=N FErr= 4.02D-11 BErr= 5.91D-17 Old DIIS coefficients: 3.22601 -2.01664 -0.68836 0.18256 0.72798 Old DIIS coefficients: -0.42993 -0.16905 0.16742 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -1.81142 -0.62001 0.16444 0.65570 RFO-DIIS coefs: -0.38724 -0.15226 0.15080 Iteration 1 RMS(Cart)= 0.00383451 RMS(Int)= 0.00003290 Iteration 2 RMS(Cart)= 0.00002294 RMS(Int)= 0.00003004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003004 ITry= 1 IFail=0 DXMaxC= 1.75D-02 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80147 0.00021 -0.00102 0.00048 -0.00054 2.80093 R2 2.02930 0.00000 -0.00029 -0.00002 -0.00031 2.02899 R3 2.85750 -0.00004 0.00069 -0.00063 0.00005 2.85755 R4 2.80577 -0.00033 -0.00080 0.00006 -0.00075 2.80503 R5 2.02730 -0.00003 -0.00003 0.00018 0.00014 2.02744 R6 2.85550 0.00005 0.00065 -0.00030 0.00037 2.85588 R7 2.74191 0.00001 0.00077 -0.00087 -0.00010 2.74181 R8 2.86171 -0.00003 -0.00013 -0.00012 -0.00027 2.86144 R9 2.87448 -0.00006 -0.00008 -0.00003 -0.00010 2.87438 R10 2.06020 0.00001 0.00008 -0.00003 0.00005 2.06025 R11 2.04913 -0.00002 -0.00006 0.00004 -0.00002 2.04911 R12 2.92208 -0.00000 0.00004 -0.00010 -0.00004 2.92204 R13 2.05037 -0.00000 -0.00008 0.00005 -0.00002 2.05035 R14 2.05126 0.00000 0.00004 -0.00003 0.00000 2.05126 R15 2.91070 -0.00003 0.00023 -0.00029 -0.00006 2.91065 R16 2.05079 -0.00000 -0.00011 0.00011 0.00001 2.05080 R17 2.05165 -0.00000 -0.00000 -0.00003 -0.00004 2.05162 R18 2.92892 0.00004 0.00031 -0.00014 0.00014 2.92906 R19 2.04425 0.00001 -0.00010 0.00011 0.00000 2.04425 R20 2.05804 -0.00001 -0.00007 0.00004 -0.00003 2.05801 R21 2.05499 0.00002 0.00006 0.00003 0.00010 2.05509 R22 2.05446 0.00003 -0.00010 0.00006 -0.00005 2.05441 R23 2.92139 -0.00002 0.00061 -0.00055 0.00008 2.92147 R24 2.04885 0.00000 -0.00005 -0.00002 -0.00007 2.04878 R25 2.05115 -0.00001 -0.00008 0.00007 -0.00002 2.05113 R26 2.90971 0.00002 0.00029 0.00004 0.00032 2.91003 R27 2.05109 -0.00000 -0.00005 0.00008 0.00003 2.05112 R28 2.04851 0.00001 -0.00008 0.00003 -0.00005 2.04846 R29 2.91965 -0.00001 0.00022 -0.00001 0.00020 2.91985 R30 2.05511 -0.00002 -0.00005 0.00001 -0.00004 2.05507 R31 2.05635 0.00002 -0.00005 0.00007 0.00002 2.05637 A1 2.08632 -0.00008 0.00213 -0.00000 0.00222 2.08855 A2 2.10381 -0.00002 -0.00150 -0.00000 -0.00145 2.10236 A3 2.08564 0.00011 0.00121 0.00032 0.00166 2.08729 A4 2.08636 0.00001 -0.00062 0.00008 -0.00065 2.08571 A5 2.04811 0.00002 -0.00010 -0.00033 -0.00044 2.04766 A6 2.09466 -0.00005 -0.00153 -0.00023 -0.00187 2.09278 A7 2.14588 0.00002 -0.00040 0.00025 -0.00002 2.14585 A8 1.99401 0.00005 -0.00016 0.00002 -0.00003 1.99398 A9 2.14329 -0.00007 0.00022 -0.00027 0.00007 2.14335 A10 2.12177 -0.00001 0.00171 0.00008 0.00181 2.12357 A11 2.05095 -0.00003 -0.00239 0.00000 -0.00238 2.04857 A12 2.10931 0.00004 0.00089 -0.00013 0.00079 2.11010 A13 1.91886 0.00001 -0.00052 0.00035 -0.00018 1.91868 A14 1.92905 -0.00000 0.00003 -0.00031 -0.00032 1.92873 A15 1.92379 -0.00003 0.00055 -0.00039 0.00025 1.92404 A16 1.87498 -0.00000 -0.00012 0.00017 0.00006 1.87504 A17 1.89352 0.00001 -0.00015 0.00046 0.00028 1.89380 A18 1.92270 0.00001 0.00017 -0.00024 -0.00009 1.92262 A19 1.91757 -0.00000 -0.00013 0.00003 -0.00011 1.91746 A20 1.90410 0.00002 -0.00005 0.00005 -0.00000 1.90410 A21 1.93122 -0.00002 0.00001 0.00016 0.00022 1.93144 A22 1.88229 -0.00000 -0.00018 0.00016 -0.00001 1.88228 A23 1.92155 0.00001 0.00041 -0.00032 0.00006 1.92160 A24 1.90631 0.00000 -0.00008 -0.00008 -0.00016 1.90616 A25 1.92005 0.00002 0.00022 -0.00018 0.00004 1.92009 A26 1.91009 0.00000 0.00028 -0.00015 0.00013 1.91021 A27 1.93659 -0.00003 -0.00032 -0.00005 -0.00035 1.93624 A28 1.88140 -0.00000 0.00001 0.00010 0.00011 1.88151 A29 1.91071 0.00000 -0.00019 0.00029 0.00010 1.91081 A30 1.90408 0.00001 -0.00001 -0.00000 -0.00002 1.90407 A31 1.92668 -0.00002 0.00004 -0.00039 -0.00039 1.92629 A32 1.94424 0.00001 0.00029 -0.00014 0.00016 1.94440 A33 1.90817 -0.00000 0.00017 -0.00014 0.00004 1.90820 A34 1.91411 -0.00000 0.00009 0.00004 0.00014 1.91426 A35 1.88915 0.00002 -0.00047 0.00041 -0.00005 1.88910 A36 1.88008 -0.00000 -0.00015 0.00026 0.00010 1.88018 A37 1.93136 0.00001 -0.00022 0.00045 0.00023 1.93159 A38 1.90140 -0.00001 -0.00003 0.00030 0.00028 1.90168 A39 1.95165 0.00002 -0.00016 -0.00072 -0.00087 1.95078 A40 1.86865 -0.00001 0.00016 0.00001 0.00017 1.86882 A41 1.91324 -0.00000 0.00024 0.00006 0.00028 1.91352 A42 1.89527 -0.00001 0.00003 -0.00008 -0.00004 1.89523 A43 1.90719 -0.00001 0.00045 -0.00051 -0.00007 1.90712 A44 1.91976 0.00001 0.00006 -0.00010 -0.00005 1.91970 A45 1.91869 -0.00001 -0.00036 -0.00001 -0.00033 1.91836 A46 1.87913 -0.00000 0.00004 0.00012 0.00016 1.87929 A47 1.93544 0.00001 0.00024 -0.00012 0.00010 1.93554 A48 1.90328 0.00000 -0.00043 0.00063 0.00019 1.90347 A49 1.90575 -0.00001 -0.00056 0.00036 -0.00020 1.90555 A50 1.93602 -0.00000 0.00037 -0.00020 0.00016 1.93618 A51 1.90483 0.00003 -0.00004 0.00028 0.00025 1.90508 A52 1.88138 0.00000 -0.00011 0.00005 -0.00006 1.88131 A53 1.92014 0.00001 -0.00006 -0.00012 -0.00019 1.91995 A54 1.91566 -0.00002 0.00039 -0.00037 0.00004 1.91570 A55 1.93676 -0.00002 -0.00039 -0.00062 -0.00105 1.93571 A56 1.90663 -0.00001 -0.00066 0.00029 -0.00035 1.90628 A57 1.93321 0.00002 0.00031 0.00043 0.00075 1.93396 A58 1.89772 0.00002 0.00031 0.00013 0.00046 1.89818 A59 1.92355 0.00000 0.00027 -0.00024 0.00003 1.92358 A60 1.86415 -0.00001 0.00018 0.00004 0.00021 1.86436 D1 0.82275 -0.00002 -0.01324 -0.00005 -0.01320 0.80956 D2 -2.37026 -0.00001 -0.00724 -0.00100 -0.00817 -2.37843 D3 -2.45007 0.00004 0.00771 0.00274 0.01044 -2.43963 D4 0.64010 0.00005 0.01372 0.00179 0.01547 0.65557 D5 -0.15646 -0.00004 -0.01156 -0.00188 -0.01346 -0.16991 D6 -2.24857 -0.00004 -0.01127 -0.00184 -0.01314 -2.26171 D7 1.98594 -0.00003 -0.01127 -0.00231 -0.01363 1.97232 D8 2.85395 0.00001 0.00925 0.00089 0.01021 2.86416 D9 0.76185 0.00000 0.00954 0.00093 0.01052 0.77237 D10 -1.28683 0.00001 0.00954 0.00045 0.01004 -1.27679 D11 0.46090 -0.00002 -0.00543 0.00039 -0.00502 0.45587 D12 -2.67573 -0.00004 -0.00782 -0.00040 -0.00823 -2.68396 D13 -2.33368 0.00004 0.00242 0.00195 0.00439 -2.32929 D14 0.81287 0.00003 0.00003 0.00115 0.00119 0.81406 D15 1.25533 -0.00001 0.00086 -0.00025 0.00064 1.25597 D16 -2.96087 -0.00001 0.00042 -0.00002 0.00041 -2.96046 D17 -0.83126 -0.00002 0.00103 -0.00079 0.00025 -0.83101 D18 -1.53752 0.00004 0.00859 0.00124 0.00984 -1.52768 D19 0.52945 0.00004 0.00815 0.00148 0.00961 0.53906 D20 2.65906 0.00003 0.00876 0.00070 0.00946 2.66852 D21 0.22006 0.00001 -0.00042 0.00117 0.00074 0.22080 D22 -2.86841 -0.00000 -0.00650 0.00215 -0.00437 -2.87278 D23 -2.92691 0.00002 0.00217 0.00203 0.00422 -2.92269 D24 0.26780 0.00001 -0.00391 0.00301 -0.00089 0.26691 D25 -0.85216 -0.00002 -0.00127 -0.00064 -0.00194 -0.85410 D26 -2.98314 -0.00001 -0.00162 -0.00032 -0.00196 -2.98511 D27 1.22415 -0.00001 -0.00172 -0.00046 -0.00221 1.22195 D28 2.29438 -0.00003 -0.00373 -0.00144 -0.00514 2.28924 D29 0.16340 -0.00002 -0.00408 -0.00112 -0.00517 0.15824 D30 -1.91248 -0.00002 -0.00418 -0.00126 -0.00541 -1.91789 D31 1.98616 -0.00000 -0.00776 -0.00031 -0.00807 1.97809 D32 -2.24712 -0.00001 -0.00771 0.00015 -0.00756 -2.25468 D33 -0.15215 -0.00002 -0.00780 -0.00021 -0.00798 -0.16013 D34 -1.20647 0.00001 -0.00182 -0.00124 -0.00305 -1.20951 D35 0.84344 0.00000 -0.00177 -0.00078 -0.00254 0.84090 D36 2.93841 -0.00001 -0.00186 -0.00114 -0.00296 2.93546 D37 3.05085 0.00000 -0.00087 0.00022 -0.00063 3.05022 D38 -1.17228 0.00001 -0.00119 0.00047 -0.00071 -1.17299 D39 0.92541 0.00001 -0.00129 0.00049 -0.00077 0.92464 D40 0.94895 0.00000 -0.00047 -0.00026 -0.00074 0.94821 D41 3.00901 0.00001 -0.00079 -0.00001 -0.00082 3.00819 D42 -1.17649 0.00000 -0.00090 0.00001 -0.00088 -1.17737 D43 -1.09898 -0.00001 -0.00034 -0.00059 -0.00092 -1.09991 D44 0.96108 -0.00001 -0.00066 -0.00035 -0.00100 0.96007 D45 3.05876 -0.00001 -0.00077 -0.00032 -0.00106 3.05770 D46 3.13533 -0.00001 0.00090 -0.00047 0.00042 3.13575 D47 1.07131 -0.00002 0.00058 -0.00039 0.00019 1.07150 D48 -1.03084 -0.00001 0.00061 -0.00025 0.00035 -1.03049 D49 1.01223 -0.00000 0.00078 -0.00040 0.00038 1.01261 D50 -1.05179 -0.00001 0.00047 -0.00032 0.00015 -1.05164 D51 3.12925 -0.00000 0.00049 -0.00019 0.00031 3.12956 D52 -1.05149 -0.00000 0.00081 -0.00036 0.00045 -1.05103 D53 -3.11551 -0.00001 0.00049 -0.00028 0.00022 -3.11529 D54 1.06553 -0.00001 0.00051 -0.00014 0.00038 1.06591 D55 0.97633 -0.00001 0.00084 0.00008 0.00091 0.97724 D56 3.12495 -0.00001 0.00130 -0.00034 0.00096 3.12591 D57 -1.11152 -0.00001 0.00090 0.00023 0.00113 -1.11039 D58 3.09883 -0.00000 0.00079 0.00002 0.00081 3.09963 D59 -1.03574 -0.00001 0.00125 -0.00040 0.00085 -1.03488 D60 1.01098 -0.00000 0.00085 0.00016 0.00102 1.01200 D61 -1.12937 0.00000 0.00069 0.00030 0.00099 -1.12838 D62 1.01925 -0.00000 0.00115 -0.00011 0.00103 1.02029 D63 3.06597 0.00000 0.00075 0.00045 0.00120 3.06717 D64 -2.86598 0.00001 0.00147 -0.00010 0.00135 -2.86462 D65 1.35787 0.00002 0.00111 0.00012 0.00122 1.35910 D66 -0.73814 0.00001 0.00182 -0.00059 0.00122 -0.73692 D67 1.26860 -0.00001 0.00169 -0.00023 0.00146 1.27006 D68 -0.79074 -0.00001 0.00134 -0.00001 0.00133 -0.78941 D69 -2.88675 -0.00001 0.00204 -0.00071 0.00133 -2.88542 D70 -0.76742 0.00000 0.00136 -0.00023 0.00113 -0.76629 D71 -2.82675 0.00000 0.00100 -0.00001 0.00100 -2.82576 D72 1.36042 0.00000 0.00171 -0.00072 0.00100 1.36142 D73 -0.87599 0.00001 0.00003 0.00058 0.00060 -0.87539 D74 -2.94691 0.00002 0.00030 0.00042 0.00071 -2.94621 D75 1.22351 0.00003 -0.00040 0.00082 0.00040 1.22391 D76 1.23494 0.00000 0.00051 -0.00015 0.00037 1.23531 D77 -0.83598 0.00001 0.00078 -0.00031 0.00047 -0.83551 D78 -2.94874 0.00002 0.00008 0.00009 0.00016 -2.94858 D79 -2.98197 0.00001 0.00044 0.00031 0.00075 -2.98122 D80 1.23029 0.00002 0.00071 0.00015 0.00085 1.23115 D81 -0.88247 0.00002 0.00001 0.00055 0.00055 -0.88192 D82 -0.74011 0.00001 0.00498 0.00092 0.00588 -0.73422 D83 1.35731 -0.00000 0.00411 0.00098 0.00509 1.36240 D84 -2.88809 -0.00000 0.00466 0.00096 0.00563 -2.88246 D85 1.35053 0.00002 0.00423 0.00146 0.00568 1.35621 D86 -2.83524 0.00000 0.00337 0.00152 0.00489 -2.83035 D87 -0.79745 0.00000 0.00392 0.00150 0.00542 -0.79202 D88 -2.86523 0.00001 0.00430 0.00122 0.00551 -2.85972 D89 -0.76781 -0.00000 0.00344 0.00129 0.00472 -0.76309 D90 1.26998 -0.00000 0.00398 0.00127 0.00525 1.27523 Item Value Threshold Converged? Maximum Force 0.000329 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.017528 0.001800 NO RMS Displacement 0.003845 0.001200 NO Predicted change in Energy=-1.064386D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Mar 23 10:37:27 2018, MaxMem= 31457280000 cpu: 1.1 elap: 0.1 (Enter /apps/gaussian/g16-a03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.351321 1.269590 -0.272165 2 6 0 1.581475 1.049507 0.532090 3 6 0 0.718289 -0.132594 0.285391 4 6 0 -0.706488 -0.030044 0.031181 5 1 0 -0.902214 1.931232 -0.988655 6 1 0 1.149504 1.943585 0.938397 7 6 0 2.893187 1.118678 -0.215270 8 1 0 2.710023 1.332406 -1.268545 9 1 0 3.511502 1.919000 0.175846 10 6 0 3.640061 -0.231245 -0.111036 11 1 0 4.534663 -0.205914 -0.724442 12 1 0 3.946784 -0.388861 0.918208 13 6 0 2.728720 -1.392074 -0.551827 14 1 0 3.264801 -2.332940 -0.480204 15 1 0 2.441214 -1.252004 -1.589323 16 6 0 1.451510 -1.456878 0.323961 17 1 0 0.819748 -2.267917 -0.012671 18 1 0 1.751284 -1.673291 1.348331 19 6 0 -1.607156 -1.251944 0.128014 20 1 0 -1.399200 -1.947307 -0.681859 21 1 0 -1.396324 -1.773277 1.058418 22 6 0 -3.103603 -0.864250 0.108517 23 1 0 -3.695284 -1.703852 0.455512 24 1 0 -3.415250 -0.638522 -0.906392 25 6 0 -3.336061 0.374530 0.993247 26 1 0 -2.878712 0.210456 1.963821 27 1 0 -4.394957 0.544910 1.150612 28 6 0 -2.703699 1.609281 0.312881 29 1 0 -3.363681 1.946324 -0.483030 30 1 0 -2.622566 2.429627 1.023234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.049025 0.000000 3 C 2.561303 1.484356 0.000000 4 C 1.482187 2.578976 1.450906 0.000000 5 H 1.073697 3.042830 2.916950 2.219229 0.000000 6 H 2.858995 1.072875 2.218757 2.857090 2.814823 7 C 4.247571 1.511264 2.558618 3.786550 3.957706 8 H 4.182252 2.143814 2.920265 3.901039 3.672218 9 H 4.926407 2.146609 3.467431 4.648779 4.564767 10 C 5.214629 2.508328 2.950193 4.353527 5.106738 11 H 6.084938 3.446197 3.948399 5.298260 5.847806 12 H 5.677795 2.795116 3.299896 4.750632 5.703660 13 C 4.879488 2.907295 2.515762 3.741080 4.941545 14 H 5.859188 3.911428 3.451432 4.619089 5.983786 15 H 4.740956 3.245997 2.781385 3.745297 4.655352 16 C 3.955358 2.518367 1.514210 2.603562 4.329234 17 H 4.158706 3.447070 2.158412 2.709132 4.642257 18 H 4.573042 2.847580 2.137913 3.236632 5.049271 19 C 2.565878 3.953141 2.585615 1.521058 3.446230 20 H 3.243235 4.397612 2.951697 2.159670 3.922268 21 H 3.321373 4.136716 2.785857 2.137744 4.261225 22 C 2.787237 5.078567 3.895313 2.539299 3.723523 23 H 3.855520 5.952397 4.688008 3.451751 4.806318 24 H 2.881483 5.466803 4.331564 2.930303 3.595241 25 C 2.518252 4.985020 4.146805 2.829118 3.503551 26 H 2.907632 4.758900 3.984122 2.917447 3.947750 27 H 3.437030 6.029505 5.230000 3.897242 4.324073 28 C 1.512149 4.327138 3.839907 2.599153 2.245662 29 H 2.133548 5.127311 4.644873 3.351286 2.512908 30 H 2.154021 4.451957 4.274424 3.271927 2.693642 6 7 8 9 10 6 H 0.000000 7 C 2.247632 0.000000 8 H 2.771164 1.090238 0.000000 9 H 2.482160 1.084343 1.752920 0.000000 10 C 3.469015 1.546278 2.156340 2.173104 0.000000 11 H 4.341046 2.169849 2.447814 2.524409 1.084998 12 H 3.642181 2.160443 3.045362 2.463087 1.085480 13 C 3.980115 2.538543 2.817238 3.479292 1.540248 14 H 4.977507 3.481660 3.789990 4.309323 2.166617 15 H 4.274304 2.777127 2.618078 3.783729 2.159749 16 C 3.468701 3.000449 3.449643 3.957532 2.545811 17 H 4.330129 3.976082 4.255901 4.981100 3.480212 18 H 3.689442 3.397629 4.098956 4.168650 2.788679 19 C 4.297360 5.098116 5.221808 6.021448 5.350912 20 H 4.925461 5.295523 5.290220 6.308644 5.353957 21 H 4.506741 5.327813 5.649966 6.204724 5.395430 22 C 5.163484 6.324424 6.365520 7.177091 6.776865 23 H 6.083498 7.198929 7.295148 8.070999 7.503121 24 H 5.559452 6.584966 6.444740 7.462711 7.111672 25 C 4.752393 6.388881 6.525976 7.067011 7.088913 26 H 4.503527 6.236034 6.552932 6.852066 6.855256 27 H 5.722095 7.437196 7.546735 8.083958 8.170415 28 C 3.917934 5.643117 5.646765 6.224422 6.618953 29 H 4.731734 6.317048 6.154982 6.906736 7.343881 30 H 3.804202 5.803104 5.907000 6.213340 6.898355 11 12 13 14 15 11 H 0.000000 12 H 1.754244 0.000000 13 C 2.167534 2.156645 0.000000 14 H 2.489265 2.490000 1.085238 0.000000 15 H 2.494965 3.049503 1.085670 1.754100 0.000000 16 C 3.488537 2.778521 1.549990 2.168453 2.163827 17 H 4.308024 3.765069 2.168402 2.490201 2.479328 18 H 3.767862 2.579726 2.155241 2.463617 3.046851 19 C 6.288307 5.675876 4.391087 5.027370 4.397562 20 H 6.184254 5.793834 4.167123 4.684259 4.006959 21 H 6.388413 5.521328 4.444569 4.940310 4.691371 22 C 7.711702 7.112633 5.893271 6.562028 5.811886 23 H 8.447966 7.768171 6.509974 7.050822 6.483990 24 H 7.963754 7.588876 6.200155 6.904764 5.927978 25 C 8.076860 7.323130 6.503054 7.285110 6.533926 26 H 7.896724 6.931080 6.351369 7.084128 6.562411 27 H 9.155199 8.397057 7.576079 8.343468 7.580856 28 C 7.534246 6.970503 6.266341 7.196741 6.186717 29 H 8.189887 7.801247 6.947444 7.889796 6.719374 30 H 7.824729 7.149214 6.761840 7.720328 6.783932 16 17 18 19 20 16 C 0.000000 17 H 1.081771 0.000000 18 H 1.089051 1.753187 0.000000 19 C 3.071780 2.634740 3.598031 0.000000 20 H 3.062474 2.339729 3.757966 1.087507 0.000000 21 H 2.957989 2.510553 3.162512 1.087147 1.748960 22 C 4.598552 4.168651 5.075590 1.545976 2.168571 23 H 5.154395 4.574153 5.519344 2.161424 2.573886 24 H 5.086141 4.624810 5.731282 2.171517 2.414082 25 C 5.169414 5.026445 5.495520 2.526491 3.456638 26 H 4.921379 4.871084 5.036288 2.669393 3.720823 27 H 6.234716 6.038076 6.537261 3.470767 4.306235 28 C 5.164032 5.249126 5.629770 3.069722 3.916701 29 H 5.951393 5.956689 6.528274 3.699685 4.365671 30 H 5.673800 5.915196 6.005846 3.922555 4.854021 21 22 23 24 25 21 H 0.000000 22 C 2.154865 0.000000 23 H 2.377715 1.084169 0.000000 24 H 3.037138 1.085411 1.751607 0.000000 25 C 2.894806 1.539922 2.176665 2.154338 0.000000 26 H 2.636745 2.155858 2.570284 3.040849 1.085405 27 H 3.791344 2.176991 2.455531 2.567412 1.083998 28 C 3.702263 2.513970 3.461276 2.654346 1.545118 29 H 4.481293 2.883903 3.783464 2.619795 2.156546 30 H 4.378277 3.452207 4.307978 3.710168 2.175637 26 27 28 29 30 26 H 0.000000 27 H 1.752760 0.000000 28 C 2.170932 2.166802 0.000000 29 H 3.038999 2.386687 1.087496 0.000000 30 H 2.423847 2.590319 1.088187 1.746901 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 RotChk: IX=0 Diff= 6.77D-04 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 -1.429317 1.152323 -0.555177 2 6 0 1.429273 1.209310 0.503959 3 6 0 0.694341 -0.049439 0.223355 4 6 0 -0.706043 -0.078001 -0.155110 5 1 0 -0.976446 1.832153 -1.252002 6 1 0 0.889065 2.072371 0.842131 7 6 0 2.791153 1.373538 -0.130258 8 1 0 2.684074 1.543611 -1.201812 9 1 0 3.302636 2.234413 0.285771 10 6 0 3.637503 0.096963 0.081926 11 1 0 4.577306 0.184574 -0.453158 12 1 0 3.864583 -0.007069 1.138278 13 6 0 2.870079 -1.149741 -0.396774 14 1 0 3.475467 -2.038158 -0.248578 15 1 0 2.664285 -1.061717 -1.459119 16 6 0 1.530757 -1.303343 0.368140 17 1 0 1.002034 -2.174677 0.005568 18 1 0 1.756346 -1.466659 1.420980 19 6 0 -1.505075 -1.370911 -0.095526 20 1 0 -1.168465 -2.065879 -0.861283 21 1 0 -1.333675 -1.848032 0.866174 22 6 0 -3.021408 -1.115783 -0.255794 23 1 0 -3.568166 -1.994669 0.066751 24 1 0 -3.260402 -0.943985 -1.300535 25 6 0 -3.434927 0.120125 0.564507 26 1 0 -3.052633 0.021302 1.575541 27 1 0 -4.514175 0.201486 0.624965 28 6 0 -2.851864 1.387592 -0.099537 29 1 0 -3.465301 1.645447 -0.959685 30 1 0 -2.903360 2.229697 0.587745 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1556530 0.5023420 0.4304684 Leave Link 202 at Fri Mar 23 10:37:27 2018, MaxMem= 31457280000 cpu: 0.2 elap: 0.0 (Enter /apps/gaussian/g16-a03/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 144 symmetry adapted cartesian basis functions of A symmetry. There are 144 symmetry adapted basis functions of A symmetry. 144 basis functions, 234 primitive gaussians, 144 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 693.8829775504 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Fri Mar 23 10:37:27 2018, MaxMem= 31457280000 cpu: 1.1 elap: 0.1 (Enter /apps/gaussian/g16-a03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 6.02D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Leave Link 302 at Fri Mar 23 10:37:27 2018, MaxMem= 31457280000 cpu: 2.6 elap: 0.1 (Enter /apps/gaussian/g16-a03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 23 10:37:27 2018, MaxMem= 31457280000 cpu: 0.6 elap: 0.0 (Enter /apps/gaussian/g16-a03/l401.exe) Initial guess from the checkpoint file: "CAS_S1_opt.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000009 -0.000058 0.000046 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Fri Mar 23 10:37:27 2018, MaxMem= 31457280000 cpu: 2.8 elap: 0.1 (Enter /apps/gaussian/g16-a03/l405.exe) Truncation Level= 99999 a= 2 b= 0 c= 2 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 4 no. active ELECTRONS (N)= 4 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 BOTTOM WEIGHT= 6 TOP WEIGHT= 14 Configuration 1 Symmetry 1 1100 Configuration 2 Symmetry 1 1ab0 Configuration 3 Symmetry 1 1010 Configuration 4 Symmetry 1 a1b0 Configuration 5 Symmetry 1 1a0b Configuration 6 Symmetry 1 ab10 Configuration 7 Symmetry 1 10ab Configuration 8 Symmetry 1 a10b Configuration 9 Symmetry 1 0110 Configuration 10 Symmetry 1 abab Configuration 11 Symmetry 1 1001 Configuration 12 Symmetry 1 aabb Configuration 13 Symmetry 1 01ab Configuration 14 Symmetry 1 ab01 Configuration 15 Symmetry 1 a01b Configuration 16 Symmetry 1 0101 Configuration 17 Symmetry 1 0a1b Configuration 18 Symmetry 1 a0b1 Configuration 19 Symmetry 1 0ab1 Configuration 20 Symmetry 1 0011 NO OF BASIS FUNCTIONS = 20 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 20 TERTIARY SPACE = 20 NO. OF ORBITALS = 4 NO. OF ELECTRONS = 4 NO. OF WEIGHTS = 9 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 3693 LenMCI= 1527. Leave Link 405 at Fri Mar 23 10:37:44 2018, MaxMem= 31457280000 cpu: 402.3 elap: 16.8 (Enter /apps/gaussian/g16-a03/l510.exe) Enter MCSCF program. NBasis= 144 NCore= 43 NVal= 4 NVirt= 97 IFrame=0 Acc= 1.00D-08. Memory needed for Incore Integrals: 60912900 Integrals KEPT IN MEMORY IBUJAK length= 229680 Integral file not found: evaluate integrals FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 2ND ORD PT ENERGY CV -0.000007 CU -0.000024 UV -0.000011 TOTAL -462.167597 ITN= 1 MaxIt= 64 E= -462.1675553491 DE=-4.62D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -462.1676107114 DE=-5.54D-05 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -462.1676188325 DE=-8.12D-06 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -462.1676209130 DE=-2.08D-06 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -462.1676215952 DE=-6.82D-07 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -462.1676218425 DE=-2.47D-07 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -462.1676219361 DE=-9.36D-08 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -462.1676219723 DE=-3.61D-08 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -462.1676219863 DE=-1.41D-08 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -462.1676219919 DE=-5.54D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -462.2826965 ( 1) 0.7825939 ( 3)-0.3555232 ( 4)-0.3085500 ( 2)-0.2605002 ( 10)-0.2270923 ( 16)-0.1265071 ( 12) 0.1028668 ( 17)-0.0674518 ( 20) 0.0664215 ( 5)-0.0599685 ( 19) 0.0458716 ( 18)-0.0420138 ( 6) 0.0322130 ( 7) 0.0310213 ( 11)-0.0278052 ( 13)-0.0245581 ( 9) 0.0089381 ( 15) 0.0065628 ( 14) 0.0019453 ( 8) 0.0000582 ( ( 2) EIGENVALUE -462.1676220 3.1313 eV ( 4) 0.6070732 ( 3)-0.4646119 ( 5)-0.3931072 ( 10) 0.3374745 ( 18) 0.1802768 ( 11) 0.1786607 ( 2)-0.1569785 ( 6)-0.1218641 ( 16)-0.1118806 ( 9) 0.1046914 ( 17)-0.0899528 ( 7) 0.0536803 ( 20) 0.0495347 ( 19) 0.0476303 ( 14) 0.0370498 ( 15)-0.0355591 ( 1) 0.0306366 ( 8) 0.0183844 ( 12)-0.0132549 ( 13)-0.0008509 ( Final one electron symbolic density matrix: 1 2 3 4 1 0.139449D+01 2 0.529405D-05 0.110641D+01 3 -0.352583D-06 -0.588920D-05 0.105187D+01 4 -0.154825D-05 0.123992D-06 -0.587570D-05 0.447238D+00 MCSCF converged. Leave Link 510 at Fri Mar 23 10:38:31 2018, MaxMem= 31457280000 cpu: 1045.2 elap: 43.6 (Enter /apps/gaussian/g16-a03/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. Leave Link 701 at Fri Mar 23 10:38:35 2018, MaxMem= 31457280000 cpu: 2.6 elap: 0.1 (Enter /apps/gaussian/g16-a03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 23 10:38:35 2018, MaxMem= 31457280000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-a03/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 300000000 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 300000000 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Mar 23 10:38:36 2018, MaxMem= 31457280000 cpu: 13.1 elap: 0.6 (Enter /apps/gaussian/g16-a03/l716.exe) Dipole =-7.72387758D-02-9.07990187D-02-8.29120671D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000297935 0.000271651 -0.000087731 2 6 -0.000036791 -0.000037546 0.000085737 3 6 -0.000025916 0.000153434 0.000107028 4 6 0.000179178 -0.000299317 -0.000043974 5 1 0.000078534 -0.000062989 -0.000005858 6 1 -0.000001123 -0.000016128 -0.000012312 7 6 0.000043706 0.000017308 -0.000072601 8 1 -0.000003804 0.000004312 0.000005700 9 1 0.000004904 -0.000003646 -0.000004146 10 6 -0.000020743 0.000006920 0.000007838 11 1 0.000010324 -0.000003892 0.000009439 12 1 -0.000005688 0.000005488 0.000004016 13 6 0.000016705 -0.000004726 -0.000016774 14 1 0.000000547 0.000007746 -0.000014125 15 1 -0.000007528 0.000001600 -0.000006536 16 6 -0.000011559 -0.000052396 -0.000003096 17 1 -0.000015613 0.000001130 0.000004958 18 1 -0.000004616 0.000001340 -0.000010431 19 6 0.000035475 0.000072670 0.000016849 20 1 -0.000001253 -0.000018375 0.000005540 21 1 0.000028327 -0.000016510 0.000008948 22 6 -0.000013555 0.000015137 0.000015503 23 1 -0.000046389 -0.000002993 -0.000002126 24 1 0.000006228 0.000009226 0.000022634 25 6 0.000011896 -0.000029594 -0.000015393 26 1 -0.000006249 -0.000008978 -0.000018126 27 1 -0.000027606 -0.000023169 0.000019166 28 6 0.000096890 -0.000030265 -0.000057943 29 1 0.000020721 0.000026817 0.000029179 30 1 -0.000007066 0.000015745 0.000028637 ------------------------------------------------------------------- Cartesian Forces: Max 0.000299317 RMS 0.000066237 Leave Link 716 at Fri Mar 23 10:38:36 2018, MaxMem= 31457280000 cpu: 0.7 elap: 0.1 (Enter /apps/gaussian/g16-a03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000216236 RMS 0.000026863 Search for a local minimum. Step number 22 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .26863D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 DE= -4.82D-06 DEPred=-1.06D-06 R= 4.53D+00 TightC=F SS= 1.41D+00 RLast= 5.00D-02 DXNew= 5.0454D+00 1.5003D-01 Trust test= 4.53D+00 RLast= 5.00D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00104 0.00220 0.00304 0.00381 0.00511 Eigenvalues --- 0.00634 0.00703 0.00962 0.01283 0.01488 Eigenvalues --- 0.01822 0.02853 0.03019 0.03057 0.03467 Eigenvalues --- 0.04209 0.04423 0.04623 0.04874 0.04891 Eigenvalues --- 0.05017 0.05263 0.05324 0.05755 0.05969 Eigenvalues --- 0.06139 0.06440 0.07152 0.07422 0.07756 Eigenvalues --- 0.07934 0.08134 0.08257 0.08552 0.08954 Eigenvalues --- 0.09033 0.09165 0.09260 0.09542 0.11257 Eigenvalues --- 0.11706 0.11999 0.12085 0.13773 0.16014 Eigenvalues --- 0.16474 0.17340 0.18411 0.19153 0.22604 Eigenvalues --- 0.22842 0.23232 0.23767 0.24891 0.25043 Eigenvalues --- 0.26966 0.27661 0.28143 0.28648 0.29815 Eigenvalues --- 0.30363 0.30740 0.31759 0.35052 0.35245 Eigenvalues --- 0.35309 0.35341 0.35418 0.35448 0.35466 Eigenvalues --- 0.35497 0.35532 0.35623 0.35635 0.35802 Eigenvalues --- 0.35806 0.35894 0.36039 0.36321 0.36858 Eigenvalues --- 0.37377 0.42568 0.52237 0.61442 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-2.74502709D-06. NNeg= 0 NGDIIS= 9 SimSw= 2.50D-01 Rises=F DC= -4.82D-06 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.2748721682D-02 NUsed= 9 OKEnD=F EnDIS=F InvSVX: RCond= 5.13D-08 Info= 0 Equed=N FErr= 1.53D-10 BErr= 5.01D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 1.64D-07 Info= 0 Equed=N FErr= 1.85D-11 BErr= 9.09D-17 RFO-DIIS uses 8 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 2.18179 -1.52858 -0.26418 1.02462 -0.49214 RFO-DIIS coefs: 0.05485 0.06179 -0.03815 0.00000 Iteration 1 RMS(Cart)= 0.00353549 RMS(Int)= 0.00001937 Iteration 2 RMS(Cart)= 0.00002363 RMS(Int)= 0.00001716 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001716 ITry= 1 IFail=0 DXMaxC= 2.07D-02 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80093 0.00022 0.00037 -0.00019 0.00019 2.80112 R2 2.02899 -0.00000 -0.00023 -0.00001 -0.00024 2.02875 R3 2.85755 -0.00008 -0.00013 -0.00017 -0.00028 2.85726 R4 2.80503 -0.00003 -0.00130 0.00059 -0.00070 2.80433 R5 2.02744 -0.00002 0.00005 0.00008 0.00013 2.02757 R6 2.85588 0.00005 0.00077 -0.00023 0.00054 2.85642 R7 2.74181 -0.00005 -0.00019 -0.00003 -0.00023 2.74159 R8 2.86144 0.00002 -0.00000 0.00005 0.00005 2.86149 R9 2.87438 -0.00004 -0.00019 0.00001 -0.00017 2.87422 R10 2.06025 -0.00000 -0.00003 0.00001 -0.00002 2.06023 R11 2.04911 -0.00000 -0.00001 0.00000 -0.00001 2.04911 R12 2.92204 -0.00000 -0.00010 0.00004 -0.00006 2.92198 R13 2.05035 0.00000 -0.00004 0.00006 0.00002 2.05037 R14 2.05126 0.00000 0.00001 -0.00001 -0.00001 2.05125 R15 2.91065 0.00001 0.00002 -0.00001 0.00000 2.91065 R16 2.05080 -0.00001 0.00001 -0.00004 -0.00003 2.05078 R17 2.05162 0.00001 -0.00003 0.00004 0.00001 2.05163 R18 2.92906 0.00003 0.00031 -0.00013 0.00018 2.92924 R19 2.04425 0.00001 0.00006 -0.00007 -0.00001 2.04424 R20 2.05801 -0.00001 -0.00014 0.00008 -0.00007 2.05794 R21 2.05509 0.00001 0.00008 -0.00003 0.00005 2.05514 R22 2.05441 0.00002 0.00009 -0.00008 0.00001 2.05442 R23 2.92147 0.00006 0.00029 0.00001 0.00029 2.92176 R24 2.04878 0.00003 0.00006 -0.00005 0.00001 2.04879 R25 2.05113 -0.00002 -0.00009 0.00003 -0.00006 2.05107 R26 2.91003 -0.00003 0.00025 -0.00024 -0.00001 2.91003 R27 2.05112 -0.00002 -0.00002 -0.00000 -0.00002 2.05109 R28 2.04846 0.00003 0.00006 -0.00004 0.00002 2.04848 R29 2.91985 0.00006 0.00047 0.00006 0.00053 2.92038 R30 2.05507 -0.00003 -0.00009 0.00000 -0.00009 2.05498 R31 2.05637 0.00003 0.00007 0.00003 0.00010 2.05647 A1 2.08855 -0.00009 0.00080 0.00005 0.00073 2.08928 A2 2.10236 -0.00001 -0.00115 0.00012 -0.00112 2.10124 A3 2.08729 0.00011 0.00215 -0.00013 0.00191 2.08920 A4 2.08571 0.00000 -0.00047 -0.00015 -0.00068 2.08503 A5 2.04766 -0.00001 -0.00075 0.00008 -0.00069 2.04698 A6 2.09278 0.00000 -0.00187 0.00050 -0.00142 2.09137 A7 2.14585 0.00007 0.00064 -0.00021 0.00037 2.14622 A8 1.99398 0.00002 -0.00009 0.00020 0.00010 1.99408 A9 2.14335 -0.00009 -0.00043 0.00001 -0.00047 2.14288 A10 2.12357 -0.00002 0.00104 -0.00004 0.00100 2.12457 A11 2.04857 -0.00001 -0.00187 0.00011 -0.00175 2.04682 A12 2.11010 0.00003 0.00090 -0.00015 0.00075 2.11085 A13 1.91868 0.00000 -0.00009 -0.00005 -0.00015 1.91854 A14 1.92873 0.00001 -0.00001 -0.00012 -0.00013 1.92860 A15 1.92404 -0.00001 -0.00022 0.00015 -0.00007 1.92397 A16 1.87504 -0.00000 0.00017 -0.00010 0.00007 1.87511 A17 1.89380 0.00001 0.00032 -0.00002 0.00030 1.89410 A18 1.92262 0.00000 -0.00015 0.00013 -0.00002 1.92260 A19 1.91746 -0.00001 -0.00004 0.00016 0.00012 1.91759 A20 1.90410 0.00000 -0.00018 0.00003 -0.00015 1.90395 A21 1.93144 0.00000 0.00019 -0.00002 0.00016 1.93160 A22 1.88228 -0.00000 -0.00006 -0.00002 -0.00007 1.88220 A23 1.92160 -0.00000 -0.00007 0.00016 0.00008 1.92169 A24 1.90616 0.00000 0.00016 -0.00032 -0.00016 1.90600 A25 1.92009 0.00000 -0.00008 0.00012 0.00005 1.92014 A26 1.91021 -0.00001 0.00030 -0.00025 0.00005 1.91026 A27 1.93624 0.00000 -0.00031 0.00008 -0.00024 1.93600 A28 1.88151 -0.00000 -0.00003 0.00006 0.00003 1.88154 A29 1.91081 -0.00000 0.00044 -0.00032 0.00012 1.91094 A30 1.90407 0.00000 -0.00032 0.00031 -0.00001 1.90406 A31 1.92629 -0.00002 -0.00044 -0.00005 -0.00049 1.92580 A32 1.94440 0.00000 0.00025 -0.00033 -0.00009 1.94432 A33 1.90820 0.00000 0.00004 0.00011 0.00015 1.90835 A34 1.91426 0.00001 0.00006 0.00017 0.00021 1.91447 A35 1.88910 0.00002 -0.00006 0.00015 0.00009 1.88919 A36 1.88018 -0.00000 0.00017 -0.00003 0.00014 1.88032 A37 1.93159 0.00001 0.00005 0.00019 0.00023 1.93182 A38 1.90168 -0.00001 0.00021 0.00001 0.00022 1.90190 A39 1.95078 -0.00000 -0.00055 -0.00029 -0.00084 1.94994 A40 1.86882 -0.00001 -0.00002 0.00005 0.00003 1.86884 A41 1.91352 0.00000 0.00018 -0.00004 0.00013 1.91365 A42 1.89523 0.00001 0.00016 0.00010 0.00026 1.89549 A43 1.90712 0.00002 0.00040 -0.00009 0.00032 1.90744 A44 1.91970 0.00001 -0.00022 0.00018 -0.00003 1.91967 A45 1.91836 -0.00000 -0.00038 0.00015 -0.00025 1.91811 A46 1.87929 -0.00000 0.00000 0.00007 0.00007 1.87936 A47 1.93554 -0.00001 0.00012 -0.00019 -0.00007 1.93547 A48 1.90347 -0.00001 0.00008 -0.00012 -0.00003 1.90344 A49 1.90555 -0.00002 -0.00033 -0.00011 -0.00045 1.90510 A50 1.93618 -0.00001 -0.00002 0.00014 0.00013 1.93630 A51 1.90508 0.00003 0.00049 -0.00011 0.00038 1.90545 A52 1.88131 0.00000 -0.00024 0.00010 -0.00013 1.88118 A53 1.91995 0.00001 -0.00043 0.00030 -0.00014 1.91981 A54 1.91570 0.00000 0.00051 -0.00031 0.00020 1.91590 A55 1.93571 -0.00000 -0.00063 0.00000 -0.00062 1.93509 A56 1.90628 -0.00000 -0.00013 0.00004 -0.00009 1.90619 A57 1.93396 0.00001 0.00037 0.00021 0.00059 1.93454 A58 1.89818 0.00001 0.00039 0.00014 0.00054 1.89871 A59 1.92358 -0.00001 0.00003 -0.00041 -0.00039 1.92319 A60 1.86436 -0.00001 -0.00001 0.00002 0.00001 1.86437 D1 0.80956 -0.00000 -0.00789 0.00129 -0.00657 0.80299 D2 -2.37843 -0.00002 -0.00590 -0.00067 -0.00653 -2.38496 D3 -2.43963 0.00003 0.00958 0.00171 0.01128 -2.42835 D4 0.65557 0.00001 0.01156 -0.00025 0.01131 0.66689 D5 -0.16991 -0.00002 -0.01124 -0.00018 -0.01142 -0.18133 D6 -2.26171 -0.00003 -0.01125 -0.00038 -0.01164 -2.27335 D7 1.97232 -0.00002 -0.01138 -0.00055 -0.01194 1.96038 D8 2.86416 -0.00000 0.00608 0.00025 0.00635 2.87052 D9 0.77237 -0.00001 0.00607 0.00004 0.00613 0.77850 D10 -1.27679 -0.00000 0.00594 -0.00012 0.00583 -1.27096 D11 0.45587 0.00002 -0.00498 0.00206 -0.00293 0.45294 D12 -2.68396 0.00000 -0.00746 0.00055 -0.00690 -2.69087 D13 -2.32929 0.00003 0.00496 0.00068 0.00562 -2.32367 D14 0.81406 0.00001 0.00248 -0.00083 0.00165 0.81571 D15 1.25597 -0.00000 -0.00113 0.00070 -0.00043 1.25555 D16 -2.96046 -0.00000 -0.00099 0.00048 -0.00051 -2.96097 D17 -0.83101 -0.00000 -0.00132 0.00066 -0.00066 -0.83167 D18 -1.52768 0.00001 0.00855 -0.00055 0.00800 -1.51968 D19 0.53906 0.00001 0.00869 -0.00077 0.00792 0.54698 D20 2.66852 0.00001 0.00835 -0.00058 0.00776 2.67628 D21 0.22080 0.00002 0.00290 0.00011 0.00301 0.22382 D22 -2.87278 0.00003 0.00091 0.00213 0.00304 -2.86974 D23 -2.92269 0.00003 0.00557 0.00175 0.00732 -2.91537 D24 0.26691 0.00005 0.00359 0.00377 0.00735 0.27426 D25 -0.85410 -0.00001 -0.00213 0.00049 -0.00164 -0.85574 D26 -2.98511 -0.00000 -0.00206 0.00055 -0.00151 -2.98662 D27 1.22195 -0.00000 -0.00245 0.00071 -0.00173 1.22021 D28 2.28924 -0.00002 -0.00458 -0.00102 -0.00560 2.28364 D29 0.15824 -0.00002 -0.00451 -0.00096 -0.00548 0.15276 D30 -1.91789 -0.00002 -0.00489 -0.00080 -0.00570 -1.92359 D31 1.97809 0.00001 -0.00506 0.00045 -0.00461 1.97348 D32 -2.25468 -0.00001 -0.00494 0.00063 -0.00431 -2.25899 D33 -0.16013 0.00000 -0.00494 0.00058 -0.00436 -0.16449 D34 -1.20951 -0.00001 -0.00309 -0.00148 -0.00457 -1.21408 D35 0.84090 -0.00003 -0.00297 -0.00131 -0.00427 0.83664 D36 2.93546 -0.00002 -0.00297 -0.00136 -0.00432 2.93114 D37 3.05022 0.00000 0.00011 0.00022 0.00033 3.05055 D38 -1.17299 -0.00000 -0.00009 0.00031 0.00022 -1.17277 D39 0.92464 0.00001 0.00011 -0.00008 0.00003 0.92467 D40 0.94821 0.00000 0.00016 0.00020 0.00036 0.94857 D41 3.00819 0.00000 -0.00004 0.00030 0.00026 3.00845 D42 -1.17737 0.00001 0.00016 -0.00009 0.00006 -1.17730 D43 -1.09991 0.00000 -0.00015 0.00026 0.00011 -1.09980 D44 0.96007 -0.00000 -0.00035 0.00035 0.00000 0.96008 D45 3.05770 0.00001 -0.00015 -0.00004 -0.00019 3.05751 D46 3.13575 -0.00001 0.00009 -0.00001 0.00008 3.13583 D47 1.07150 -0.00001 -0.00002 0.00000 -0.00002 1.07148 D48 -1.03049 -0.00001 0.00038 -0.00027 0.00011 -1.03038 D49 1.01261 -0.00001 0.00006 -0.00031 -0.00024 1.01237 D50 -1.05164 -0.00001 -0.00004 -0.00030 -0.00034 -1.05198 D51 3.12956 -0.00001 0.00035 -0.00057 -0.00021 3.12934 D52 -1.05103 -0.00001 0.00008 -0.00019 -0.00011 -1.05114 D53 -3.11529 -0.00000 -0.00003 -0.00017 -0.00020 -3.11549 D54 1.06591 -0.00001 0.00037 -0.00045 -0.00008 1.06583 D55 0.97724 -0.00001 0.00035 0.00007 0.00042 0.97766 D56 3.12591 -0.00001 0.00040 -0.00027 0.00013 3.12604 D57 -1.11039 -0.00000 0.00059 -0.00013 0.00047 -1.10992 D58 3.09963 -0.00000 0.00034 0.00006 0.00041 3.10004 D59 -1.03488 -0.00001 0.00039 -0.00028 0.00011 -1.03477 D60 1.01200 0.00000 0.00059 -0.00013 0.00045 1.01245 D61 -1.12838 -0.00000 0.00037 0.00013 0.00051 -1.12787 D62 1.02029 -0.00001 0.00043 -0.00021 0.00022 1.02050 D63 3.06717 -0.00000 0.00062 -0.00006 0.00056 3.06773 D64 -2.86462 0.00001 -0.00005 -0.00040 -0.00046 -2.86508 D65 1.35910 0.00000 -0.00017 -0.00054 -0.00071 1.35838 D66 -0.73692 0.00001 0.00011 -0.00061 -0.00050 -0.73742 D67 1.27006 -0.00000 0.00014 -0.00041 -0.00027 1.26978 D68 -0.78941 -0.00001 0.00002 -0.00055 -0.00053 -0.78994 D69 -2.88542 -0.00001 0.00029 -0.00061 -0.00032 -2.88574 D70 -0.76629 0.00000 -0.00002 -0.00051 -0.00053 -0.76682 D71 -2.82576 -0.00001 -0.00014 -0.00065 -0.00079 -2.82654 D72 1.36142 -0.00000 0.00014 -0.00071 -0.00057 1.36084 D73 -0.87539 -0.00000 0.00043 -0.00006 0.00036 -0.87503 D74 -2.94621 0.00002 0.00094 -0.00021 0.00073 -2.94548 D75 1.22391 0.00001 -0.00001 0.00016 0.00015 1.22406 D76 1.23531 0.00001 0.00075 -0.00020 0.00054 1.23585 D77 -0.83551 0.00003 0.00126 -0.00035 0.00091 -0.83460 D78 -2.94858 0.00002 0.00032 0.00002 0.00033 -2.94825 D79 -2.98122 -0.00001 0.00087 -0.00030 0.00057 -2.98065 D80 1.23115 0.00001 0.00139 -0.00045 0.00094 1.23209 D81 -0.88192 0.00000 0.00044 -0.00008 0.00036 -0.88156 D82 -0.73422 0.00001 0.00560 0.00032 0.00592 -0.72831 D83 1.36240 0.00001 0.00530 0.00046 0.00577 1.36817 D84 -2.88246 0.00000 0.00553 0.00033 0.00587 -2.87659 D85 1.35621 0.00000 0.00523 0.00029 0.00551 1.36173 D86 -2.83035 0.00000 0.00493 0.00043 0.00537 -2.82498 D87 -0.79202 -0.00001 0.00517 0.00030 0.00547 -0.78655 D88 -2.85972 0.00001 0.00499 0.00040 0.00539 -2.85433 D89 -0.76309 0.00001 0.00469 0.00055 0.00524 -0.75785 D90 1.27523 -0.00000 0.00492 0.00042 0.00534 1.28058 Item Value Threshold Converged? Maximum Force 0.000216 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.020677 0.001800 NO RMS Displacement 0.003550 0.001200 NO Predicted change in Energy=-8.226590D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Mar 23 10:38:36 2018, MaxMem= 31457280000 cpu: 1.3 elap: 0.1 (Enter /apps/gaussian/g16-a03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.351810 1.264576 -0.280885 2 6 0 1.579369 1.047976 0.536840 3 6 0 0.717628 -0.134375 0.288510 4 6 0 -0.706280 -0.033132 0.029636 5 1 0 -0.898856 1.926919 -0.994108 6 1 0 1.144586 1.942892 0.938466 7 6 0 2.890065 1.119745 -0.212638 8 1 0 2.704847 1.335064 -1.265221 9 1 0 3.508062 1.920113 0.178878 10 6 0 3.638525 -0.229498 -0.111529 11 1 0 4.532353 -0.202332 -0.726004 12 1 0 3.946760 -0.388240 0.917086 13 6 0 2.727937 -1.390823 -0.552573 14 1 0 3.265206 -2.331152 -0.483033 15 1 0 2.438639 -1.249682 -1.589433 16 6 0 1.452104 -1.458048 0.325207 17 1 0 0.820567 -2.269356 -0.011178 18 1 0 1.753659 -1.674930 1.348917 19 6 0 -1.607847 -1.254111 0.128301 20 1 0 -1.401055 -1.950730 -0.680830 21 1 0 -1.397347 -1.774568 1.059275 22 6 0 -3.103810 -0.863947 0.108680 23 1 0 -3.697105 -1.702109 0.456418 24 1 0 -3.415119 -0.638320 -0.906319 25 6 0 -3.333754 0.375918 0.992543 26 1 0 -2.875980 0.211442 1.962836 27 1 0 -4.392251 0.548043 1.150750 28 6 0 -2.699559 1.609594 0.311293 29 1 0 -3.361660 1.951290 -0.480798 30 1 0 -2.611624 2.427993 1.023159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.050803 0.000000 3 C 2.562001 1.483988 0.000000 4 C 1.482288 2.578806 1.450786 0.000000 5 H 1.073569 3.042686 2.916687 2.219670 0.000000 6 H 2.859881 1.072946 2.218056 2.855932 2.812606 7 C 4.244895 1.511552 2.558016 3.784378 3.951979 8 H 4.174967 2.143956 2.919310 3.896717 3.662031 9 H 4.925389 2.146769 3.466909 4.647377 4.560358 10 C 5.211946 2.508475 2.949698 4.351531 5.100677 11 H 6.080569 3.446471 3.947908 5.295554 5.839830 12 H 5.678185 2.794968 3.299523 4.750206 5.700230 13 C 4.875376 2.907538 2.515437 3.738468 4.935179 14 H 5.855507 3.911610 3.451269 4.616972 5.977606 15 H 4.733000 3.246323 2.780730 3.740574 4.645867 16 C 3.954992 2.518163 1.514237 2.603146 4.327309 17 H 4.156999 3.446853 2.158368 2.708067 4.640182 18 H 4.576122 2.846764 2.138021 3.238411 5.049645 19 C 2.564522 3.952829 2.585984 1.520969 3.446944 20 H 3.240459 4.399759 2.954248 2.159781 3.922564 21 H 3.321822 4.135279 2.785217 2.137833 4.262145 22 C 2.784220 5.076508 3.894612 2.538632 3.723828 23 H 3.852953 5.950682 4.687841 3.451472 4.806669 24 H 2.875661 5.465456 4.331417 2.929176 3.594403 25 C 2.517823 4.979769 4.143640 2.828096 3.504442 26 H 2.909720 4.752198 3.979570 2.916278 3.949101 27 H 3.436172 6.023874 5.226855 3.896285 4.324988 28 C 1.511999 4.321517 3.836550 2.598277 2.246619 29 H 2.133317 5.124971 4.645689 3.354030 2.515847 30 H 2.154345 4.439074 4.264899 3.267194 2.693328 6 7 8 9 10 6 H 0.000000 7 C 2.247066 0.000000 8 H 2.767690 1.090229 0.000000 9 H 2.482642 1.084340 1.752957 0.000000 10 C 3.470087 1.546245 2.156529 2.173059 0.000000 11 H 4.341591 2.169918 2.448289 2.524432 1.085009 12 H 3.645108 2.160302 3.045422 2.462906 1.085476 13 C 3.980434 2.538661 2.817599 3.479356 1.540249 14 H 4.978468 3.481744 3.790378 4.309334 2.166641 15 H 4.272865 2.777325 2.618567 3.783938 2.159792 16 C 3.469445 3.000338 3.449682 3.957316 2.545685 17 H 4.330109 3.976105 4.256170 4.981004 3.480227 18 H 3.691622 3.397070 4.098603 4.167884 2.788351 19 C 4.295705 5.097317 5.219681 6.020862 5.350867 20 H 4.925718 5.297238 5.291161 6.310463 5.355755 21 H 4.505055 5.326979 5.648105 6.203935 5.396113 22 C 5.159046 6.321773 6.361113 7.174453 6.775700 23 H 6.079504 7.197312 7.292013 8.069198 7.503507 24 H 5.554889 6.582350 6.440267 7.460138 7.110044 25 C 4.744877 6.382919 6.517834 7.060951 7.085067 26 H 4.495798 6.229364 6.544350 6.845294 6.851000 27 H 5.713775 7.430867 7.538243 8.077255 8.166473 28 C 3.909205 5.635455 5.636344 6.216793 6.613044 29 H 4.724472 6.312483 6.147972 6.901393 7.341307 30 H 3.788352 5.788548 5.890335 6.198492 6.885793 11 12 13 14 15 11 H 0.000000 12 H 1.754202 0.000000 13 C 2.167604 2.156526 0.000000 14 H 2.489292 2.489931 1.085224 0.000000 15 H 2.495213 3.049451 1.085676 1.754113 0.000000 16 C 3.488524 2.778151 1.550086 2.168617 2.163912 17 H 4.308239 3.764752 2.168638 2.490527 2.479674 18 H 3.767623 2.579097 2.155366 2.464030 3.046955 19 C 6.287936 5.676758 4.391049 5.027961 4.395985 20 H 6.185811 5.796019 4.168755 4.685918 4.007527 21 H 6.389091 5.522826 4.445592 4.942459 4.691050 22 C 7.710086 7.112690 5.892719 6.562559 5.809572 23 H 8.448161 7.769629 6.511231 7.053512 6.483637 24 H 7.961464 7.588453 6.199075 6.904461 5.925107 25 C 8.072386 7.320896 6.500220 7.283668 6.529142 26 H 7.892051 6.928420 6.348104 7.082459 6.557338 27 H 9.150618 8.394661 7.573479 8.342401 7.576376 28 C 7.527258 6.966483 6.261508 7.192973 6.179749 29 H 8.186187 7.800032 6.946803 7.890163 6.717050 30 H 7.811184 7.138265 6.751089 7.710720 6.771712 16 17 18 19 20 16 C 0.000000 17 H 1.081764 0.000000 18 H 1.089016 1.753243 0.000000 19 C 3.073054 2.635787 3.600933 0.000000 20 H 3.065185 2.342127 3.761404 1.087536 0.000000 21 H 2.959461 2.511937 3.165858 1.087151 1.749003 22 C 4.599586 4.170165 5.078473 1.546130 2.168825 23 H 5.156659 4.577092 5.523416 2.161796 2.574294 24 H 5.087088 4.626294 5.733840 2.171605 2.414481 25 C 5.168482 5.026262 5.496794 2.526393 3.456702 26 H 4.919486 4.869861 5.036750 2.668618 3.720129 27 H 6.233972 6.038317 6.538584 3.470743 4.306484 28 C 5.162066 5.248002 5.629912 3.070200 3.917439 29 H 5.953617 5.960320 6.531755 3.704248 4.371469 30 H 5.665892 5.908881 5.999649 3.919978 4.852037 21 22 23 24 25 21 H 0.000000 22 C 2.155198 0.000000 23 H 2.378565 1.084175 0.000000 24 H 3.037437 1.085378 1.751633 0.000000 25 C 2.894601 1.539920 2.176615 2.154293 0.000000 26 H 2.635719 2.155518 2.570062 3.040529 1.085392 27 H 3.791086 2.177086 2.455302 2.567835 1.084007 28 C 3.702403 2.514533 3.461725 2.654755 1.545400 29 H 4.484681 2.887825 3.786585 2.624882 2.157153 30 H 4.374619 3.451867 4.307807 3.710898 2.175642 26 27 28 29 30 26 H 0.000000 27 H 1.752672 0.000000 28 C 2.171070 2.167206 0.000000 29 H 3.038799 2.386036 1.087448 0.000000 30 H 2.421977 2.592513 1.088238 1.746908 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 RotChk: IX=2 Diff= 5.86D-04 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 -1.428496 1.147916 -0.563012 2 6 0 1.427382 1.207869 0.508326 3 6 0 0.693709 -0.050864 0.226305 4 6 0 -0.705427 -0.080444 -0.156217 5 1 0 -0.972256 1.828868 -1.256337 6 1 0 0.885006 2.071459 0.841871 7 6 0 2.788036 1.374363 -0.128611 8 1 0 2.678395 1.546028 -1.199644 9 1 0 3.299474 2.235109 0.287731 10 6 0 3.636002 0.098329 0.080112 11 1 0 4.574811 0.187565 -0.456470 12 1 0 3.865070 -0.006898 1.135911 13 6 0 2.868984 -1.148594 -0.398671 14 1 0 3.475565 -2.036564 -0.252793 15 1 0 2.660921 -1.059456 -1.460489 16 6 0 1.531287 -1.304281 0.368856 17 1 0 1.002496 -2.175703 0.006617 18 1 0 1.759066 -1.468114 1.421107 19 6 0 -1.505823 -1.372321 -0.094823 20 1 0 -1.170721 -2.068582 -0.860109 21 1 0 -1.334643 -1.848750 0.867264 22 6 0 -3.021877 -1.114376 -0.254705 23 1 0 -3.570486 -1.991889 0.068459 24 1 0 -3.260840 -0.942462 -1.299400 25 6 0 -3.432396 0.122777 0.565222 26 1 0 -3.049300 0.023369 1.575881 27 1 0 -4.511434 0.206133 0.626871 28 6 0 -2.847323 1.389287 -0.099535 29 1 0 -3.463833 1.651927 -0.955968 30 1 0 -2.891640 2.229999 0.590031 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1541436 0.5028195 0.4309069 Leave Link 202 at Fri Mar 23 10:38:36 2018, MaxMem= 31457280000 cpu: 0.3 elap: 0.0 (Enter /apps/gaussian/g16-a03/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 144 symmetry adapted cartesian basis functions of A symmetry. There are 144 symmetry adapted basis functions of A symmetry. 144 basis functions, 234 primitive gaussians, 144 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 693.9817995998 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Fri Mar 23 10:38:36 2018, MaxMem= 31457280000 cpu: 1.2 elap: 0.1 (Enter /apps/gaussian/g16-a03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 6.04D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Leave Link 302 at Fri Mar 23 10:38:37 2018, MaxMem= 31457280000 cpu: 2.8 elap: 0.1 (Enter /apps/gaussian/g16-a03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 23 10:38:37 2018, MaxMem= 31457280000 cpu: 0.7 elap: 0.1 (Enter /apps/gaussian/g16-a03/l401.exe) Initial guess from the checkpoint file: "CAS_S1_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000043 -0.000041 0.000058 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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. Harris En= -463.184949162918 Leave Link 401 at Fri Mar 23 10:38:37 2018, MaxMem= 31457280000 cpu: 8.8 elap: 0.4 (Enter /apps/gaussian/g16-a03/l405.exe) Truncation Level= 99999 a= 2 b= 0 c= 2 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 4 no. active ELECTRONS (N)= 4 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 BOTTOM WEIGHT= 6 TOP WEIGHT= 14 Configuration 1 Symmetry 1 1100 Configuration 2 Symmetry 1 1ab0 Configuration 3 Symmetry 1 1010 Configuration 4 Symmetry 1 a1b0 Configuration 5 Symmetry 1 1a0b Configuration 6 Symmetry 1 ab10 Configuration 7 Symmetry 1 10ab Configuration 8 Symmetry 1 a10b Configuration 9 Symmetry 1 0110 Configuration 10 Symmetry 1 abab Configuration 11 Symmetry 1 1001 Configuration 12 Symmetry 1 aabb Configuration 13 Symmetry 1 01ab Configuration 14 Symmetry 1 ab01 Configuration 15 Symmetry 1 a01b Configuration 16 Symmetry 1 0101 Configuration 17 Symmetry 1 0a1b Configuration 18 Symmetry 1 a0b1 Configuration 19 Symmetry 1 0ab1 Configuration 20 Symmetry 1 0011 NO OF BASIS FUNCTIONS = 20 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 20 TERTIARY SPACE = 20 NO. OF ORBITALS = 4 NO. OF ELECTRONS = 4 NO. OF WEIGHTS = 9 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 3693 LenMCI= 1527. Leave Link 405 at Fri Mar 23 10:38:57 2018, MaxMem= 31457280000 cpu: 475.3 elap: 19.8 (Enter /apps/gaussian/g16-a03/l510.exe) Enter MCSCF program. NBasis= 144 NCore= 43 NVal= 4 NVirt= 97 IFrame=0 Acc= 1.00D-08. Memory needed for Incore Integrals: 60912900 Integrals KEPT IN MEMORY IBUJAK length= 229680 Integral file not found: evaluate integrals FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 2ND ORD PT ENERGY CV -0.000005 CU -0.000021 UV -0.000008 TOTAL -462.167607 ITN= 1 MaxIt= 64 E= -462.1675732736 DE=-4.62D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -462.1676173201 DE=-4.40D-05 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -462.1676230623 DE=-5.74D-06 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -462.1676243604 DE=-1.30D-06 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -462.1676247558 DE=-3.95D-07 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -462.1676248951 DE=-1.39D-07 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -462.1676249475 DE=-5.24D-08 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -462.1676249679 DE=-2.04D-08 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -462.1676249759 DE=-8.04D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -462.2824693 ( 1) 0.7856150 ( 3)-0.3603435 ( 4)-0.3115894 ( 2)-0.2404400 ( 10)-0.2269480 ( 16)-0.1274345 ( 12) 0.1022388 ( 17)-0.0686562 ( 20) 0.0671023 ( 5)-0.0620976 ( 18)-0.0424566 ( 19) 0.0424497 ( 6) 0.0297499 ( 7) 0.0294663 ( 11)-0.0274608 ( 13)-0.0231281 ( 9) 0.0101107 ( 15) 0.0062822 ( 14) 0.0018616 ( 8)-0.0000522 ( ( 2) EIGENVALUE -462.1676250 3.1251 eV ( 4) 0.6098166 ( 3)-0.4674343 ( 5)-0.3923718 ( 10) 0.3382941 ( 18) 0.1813390 ( 11) 0.1781057 ( 2)-0.1467053 ( 6)-0.1135279 ( 16)-0.1127307 ( 9) 0.1029795 ( 17)-0.0892422 ( 20) 0.0509241 ( 7) 0.0488364 ( 19) 0.0444294 ( 1) 0.0354990 ( 14) 0.0346042 ( 15)-0.0328474 ( 8) 0.0165540 ( 12)-0.0131865 ( 13)-0.0002228 ( Final one electron symbolic density matrix: 1 2 3 4 1 0.139350D+01 2 0.155139D-05 0.110757D+01 3 -0.221368D-05 -0.283676D-05 0.105251D+01 4 -0.799159D-06 0.548277D-06 -0.343057D-05 0.446431D+00 MCSCF converged. Leave Link 510 at Fri Mar 23 10:39:42 2018, MaxMem= 31457280000 cpu: 998.4 elap: 41.6 (Enter /apps/gaussian/g16-a03/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. Leave Link 701 at Fri Mar 23 10:39:46 2018, MaxMem= 31457280000 cpu: 2.7 elap: 0.1 (Enter /apps/gaussian/g16-a03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 23 10:39:46 2018, MaxMem= 31457280000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-a03/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 300000000 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 300000000 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Mar 23 10:39:47 2018, MaxMem= 31457280000 cpu: 13.5 elap: 0.6 (Enter /apps/gaussian/g16-a03/l716.exe) Dipole =-7.57249513D-02-8.83157486D-02-8.26737020D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000102791 0.000033640 -0.000014773 2 6 0.000109623 0.000205219 -0.000033929 3 6 -0.000139141 -0.000133806 0.000130926 4 6 0.000059817 -0.000050581 -0.000153158 5 1 0.000023727 -0.000005757 -0.000000036 6 1 0.000004324 -0.000031587 0.000057871 7 6 0.000011195 -0.000009555 -0.000004620 8 1 -0.000001608 -0.000000104 -0.000000807 9 1 0.000011097 0.000004195 -0.000009050 10 6 -0.000004891 0.000010299 0.000018832 11 1 -0.000005506 0.000000948 0.000004657 12 1 0.000005106 0.000006919 0.000007887 13 6 -0.000010703 -0.000014280 -0.000006693 14 1 0.000007245 0.000001807 -0.000010936 15 1 -0.000010317 -0.000003593 -0.000000459 16 6 0.000004169 -0.000011176 -0.000031953 17 1 -0.000012092 -0.000009814 0.000000827 18 1 0.000003501 0.000003846 -0.000010789 19 6 0.000007494 0.000008133 0.000053324 20 1 -0.000005713 -0.000001512 -0.000000329 21 1 0.000012429 -0.000005968 -0.000000027 22 6 -0.000008634 -0.000002357 -0.000005068 23 1 -0.000020068 -0.000011363 -0.000000323 24 1 0.000008546 -0.000010013 0.000005175 25 6 0.000023838 -0.000014374 0.000004643 26 1 -0.000006297 0.000011117 -0.000003564 27 1 -0.000011831 -0.000010323 0.000001537 28 6 0.000039450 0.000015420 -0.000033947 29 1 0.000005789 0.000010016 0.000020886 30 1 0.000002240 0.000014604 0.000013897 ------------------------------------------------------------------- Cartesian Forces: Max 0.000205219 RMS 0.000043293 Leave Link 716 at Fri Mar 23 10:39:47 2018, MaxMem= 31457280000 cpu: 0.5 elap: 0.0 (Enter /apps/gaussian/g16-a03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000198449 RMS 0.000020057 Search for a local minimum. Step number 23 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .20057D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 23 DE= -2.99D-06 DEPred=-8.23D-07 R= 3.63D+00 TightC=F SS= 1.41D+00 RLast= 4.23D-02 DXNew= 5.0454D+00 1.2683D-01 Trust test= 3.63D+00 RLast= 4.23D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00072 0.00203 0.00309 0.00372 0.00495 Eigenvalues --- 0.00616 0.00667 0.00934 0.01274 0.01464 Eigenvalues --- 0.02037 0.02801 0.03011 0.03069 0.03496 Eigenvalues --- 0.04209 0.04426 0.04621 0.04874 0.04889 Eigenvalues --- 0.05014 0.05269 0.05316 0.05757 0.05970 Eigenvalues --- 0.06131 0.06420 0.07163 0.07423 0.07756 Eigenvalues --- 0.07938 0.08127 0.08300 0.08573 0.08951 Eigenvalues --- 0.09036 0.09134 0.09260 0.09530 0.11270 Eigenvalues --- 0.11684 0.11998 0.12084 0.13551 0.15400 Eigenvalues --- 0.16489 0.17322 0.18350 0.19092 0.22644 Eigenvalues --- 0.22852 0.23245 0.23735 0.24589 0.25053 Eigenvalues --- 0.26811 0.27672 0.28112 0.28611 0.29810 Eigenvalues --- 0.30258 0.30730 0.31348 0.35051 0.35237 Eigenvalues --- 0.35313 0.35340 0.35419 0.35449 0.35466 Eigenvalues --- 0.35500 0.35527 0.35618 0.35639 0.35797 Eigenvalues --- 0.35809 0.35885 0.36036 0.36328 0.36727 Eigenvalues --- 0.37182 0.42631 0.50486 0.62808 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-2.31197249D-06. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -2.99D-06 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.3368866154D-02 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 4.96D-08 Info= 0 Equed=N FErr= 3.94D-10 BErr= 5.38D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 1.25D-07 Info= 0 Equed=N FErr= 7.90D-11 BErr= 7.51D-17 RFO-DIIS uses 9 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.32615 0.49379 -1.57955 0.51774 0.54962 RFO-DIIS coefs: -0.34166 -0.00272 0.06968 -0.03304 0.00000 Iteration 1 RMS(Cart)= 0.00319550 RMS(Int)= 0.00002437 Iteration 2 RMS(Cart)= 0.00001836 RMS(Int)= 0.00002354 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002354 ITry= 1 IFail=0 DXMaxC= 1.77D-02 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80112 0.00004 0.00026 -0.00029 -0.00001 2.80111 R2 2.02875 0.00001 -0.00022 0.00004 -0.00018 2.02857 R3 2.85726 -0.00004 -0.00029 0.00004 -0.00023 2.85703 R4 2.80433 0.00020 -0.00095 0.00069 -0.00025 2.80408 R5 2.02757 -0.00001 0.00006 0.00003 0.00009 2.02767 R6 2.85642 0.00000 0.00058 -0.00023 0.00035 2.85677 R7 2.74159 -0.00001 -0.00032 0.00014 -0.00018 2.74141 R8 2.86149 0.00000 0.00012 -0.00010 0.00003 2.86152 R9 2.87422 0.00000 -0.00018 0.00009 -0.00008 2.87414 R10 2.06023 0.00000 -0.00004 0.00004 0.00000 2.06024 R11 2.04911 0.00001 -0.00000 -0.00000 -0.00000 2.04911 R12 2.92198 -0.00000 -0.00003 -0.00004 -0.00007 2.92191 R13 2.05037 -0.00001 -0.00001 0.00000 -0.00000 2.05037 R14 2.05125 0.00001 -0.00001 0.00002 0.00001 2.05127 R15 2.91065 0.00003 0.00001 0.00004 0.00005 2.91070 R16 2.05078 0.00000 -0.00000 -0.00001 -0.00001 2.05077 R17 2.05163 0.00000 -0.00001 0.00001 0.00000 2.05163 R18 2.92924 -0.00000 0.00023 -0.00015 0.00007 2.92931 R19 2.04424 0.00001 0.00003 -0.00003 0.00001 2.04425 R20 2.05794 -0.00001 -0.00011 0.00005 -0.00006 2.05788 R21 2.05514 0.00000 0.00007 -0.00004 0.00003 2.05518 R22 2.05442 0.00001 0.00007 -0.00008 -0.00001 2.05441 R23 2.92176 0.00001 0.00010 0.00010 0.00019 2.92195 R24 2.04879 0.00002 0.00005 -0.00003 0.00002 2.04881 R25 2.05107 -0.00001 -0.00008 0.00004 -0.00004 2.05102 R26 2.91003 0.00002 0.00027 -0.00020 0.00006 2.91008 R27 2.05109 -0.00001 -0.00002 0.00000 -0.00001 2.05108 R28 2.04848 0.00001 0.00005 -0.00004 0.00000 2.04848 R29 2.92038 0.00003 0.00038 0.00009 0.00046 2.92084 R30 2.05498 -0.00002 -0.00008 0.00001 -0.00008 2.05490 R31 2.05647 0.00002 0.00008 0.00000 0.00009 2.05656 A1 2.08928 -0.00002 0.00055 0.00029 0.00066 2.08994 A2 2.10124 0.00000 -0.00085 0.00009 -0.00090 2.10034 A3 2.08920 0.00002 0.00189 -0.00037 0.00134 2.09054 A4 2.08503 -0.00000 -0.00037 -0.00003 -0.00046 2.08457 A5 2.04698 -0.00002 -0.00066 0.00021 -0.00046 2.04651 A6 2.09137 0.00003 -0.00130 0.00053 -0.00082 2.09054 A7 2.14622 0.00004 0.00053 -0.00022 0.00027 2.14649 A8 1.99408 -0.00000 0.00003 0.00002 0.00005 1.99412 A9 2.14288 -0.00004 -0.00048 0.00019 -0.00033 2.14255 A10 2.12457 0.00002 0.00084 0.00006 0.00090 2.12547 A11 2.04682 0.00001 -0.00147 0.00005 -0.00140 2.04541 A12 2.11085 -0.00003 0.00066 -0.00018 0.00048 2.11133 A13 1.91854 0.00000 -0.00012 0.00003 -0.00010 1.91844 A14 1.92860 0.00001 -0.00003 0.00000 -0.00003 1.92856 A15 1.92397 -0.00000 -0.00021 0.00015 -0.00005 1.92392 A16 1.87511 -0.00000 0.00013 -0.00009 0.00004 1.87515 A17 1.89410 0.00000 0.00030 -0.00011 0.00019 1.89429 A18 1.92260 -0.00000 -0.00004 0.00001 -0.00004 1.92256 A19 1.91759 -0.00001 0.00006 -0.00006 -0.00000 1.91758 A20 1.90395 -0.00001 -0.00014 0.00006 -0.00008 1.90387 A21 1.93160 0.00002 0.00022 -0.00007 0.00015 1.93175 A22 1.88220 0.00000 -0.00007 0.00002 -0.00005 1.88215 A23 1.92169 -0.00001 -0.00007 0.00007 0.00000 1.92169 A24 1.90600 0.00000 -0.00000 -0.00002 -0.00002 1.90598 A25 1.92014 -0.00001 -0.00003 0.00002 -0.00001 1.92013 A26 1.91026 0.00000 0.00014 -0.00004 0.00010 1.91036 A27 1.93600 0.00002 -0.00021 0.00005 -0.00016 1.93585 A28 1.88154 0.00000 -0.00003 0.00004 0.00001 1.88155 A29 1.91094 -0.00000 0.00029 -0.00018 0.00012 1.91105 A30 1.90406 -0.00001 -0.00016 0.00011 -0.00005 1.90401 A31 1.92580 -0.00001 -0.00037 0.00000 -0.00036 1.92544 A32 1.94432 0.00000 0.00011 -0.00018 -0.00007 1.94424 A33 1.90835 0.00000 0.00009 0.00003 0.00012 1.90847 A34 1.91447 0.00000 0.00004 0.00014 0.00017 1.91464 A35 1.88919 0.00000 0.00001 0.00001 0.00002 1.88922 A36 1.88032 -0.00000 0.00013 -0.00000 0.00013 1.88046 A37 1.93182 0.00001 0.00019 -0.00001 0.00019 1.93201 A38 1.90190 -0.00001 0.00027 -0.00015 0.00012 1.90203 A39 1.94994 -0.00000 -0.00070 0.00010 -0.00061 1.94933 A40 1.86884 -0.00000 0.00001 0.00004 0.00006 1.86890 A41 1.91365 -0.00000 0.00010 -0.00003 0.00007 1.91372 A42 1.89549 0.00001 0.00016 0.00004 0.00020 1.89569 A43 1.90744 0.00001 0.00021 -0.00001 0.00021 1.90764 A44 1.91967 -0.00000 -0.00025 0.00017 -0.00007 1.91960 A45 1.91811 -0.00001 -0.00022 0.00006 -0.00019 1.91792 A46 1.87936 -0.00001 0.00001 0.00004 0.00005 1.87941 A47 1.93547 0.00000 0.00007 -0.00015 -0.00007 1.93540 A48 1.90344 0.00001 0.00018 -0.00011 0.00008 1.90352 A49 1.90510 -0.00000 -0.00020 -0.00007 -0.00027 1.90483 A50 1.93630 -0.00001 0.00002 -0.00001 0.00001 1.93631 A51 1.90545 0.00003 0.00047 -0.00004 0.00042 1.90588 A52 1.88118 0.00000 -0.00022 0.00011 -0.00011 1.88107 A53 1.91981 -0.00001 -0.00030 0.00013 -0.00018 1.91963 A54 1.91590 -0.00000 0.00021 -0.00011 0.00011 1.91602 A55 1.93509 -0.00002 -0.00063 0.00013 -0.00049 1.93460 A56 1.90619 0.00001 -0.00003 -0.00004 -0.00008 1.90611 A57 1.93454 0.00001 0.00047 0.00001 0.00048 1.93502 A58 1.89871 0.00001 0.00040 -0.00002 0.00038 1.89909 A59 1.92319 0.00000 -0.00016 -0.00012 -0.00028 1.92290 A60 1.86437 -0.00001 -0.00003 0.00004 0.00001 1.86438 D1 0.80299 0.00001 -0.00674 0.00077 -0.00595 0.79703 D2 -2.38496 -0.00001 -0.00584 -0.00077 -0.00659 -2.39155 D3 -2.42835 0.00003 0.00878 0.00092 0.00969 -2.41866 D4 0.66689 -0.00000 0.00967 -0.00062 0.00906 0.67594 D5 -0.18133 -0.00001 -0.00979 0.00044 -0.00935 -0.19068 D6 -2.27335 -0.00001 -0.00987 0.00041 -0.00947 -2.28282 D7 1.96038 -0.00001 -0.01010 0.00039 -0.00972 1.95066 D8 2.87052 0.00001 0.00562 0.00063 0.00627 2.87679 D9 0.77850 0.00000 0.00554 0.00060 0.00615 0.78465 D10 -1.27096 0.00000 0.00531 0.00057 0.00590 -1.26506 D11 0.45294 0.00005 -0.00313 0.00283 -0.00031 0.45263 D12 -2.69087 0.00003 -0.00546 0.00131 -0.00415 -2.69502 D13 -2.32367 0.00002 0.00429 0.00066 0.00493 -2.31874 D14 0.81571 -0.00000 0.00196 -0.00087 0.00109 0.81680 D15 1.25555 0.00001 -0.00094 0.00071 -0.00023 1.25532 D16 -2.96097 0.00001 -0.00088 0.00062 -0.00026 -2.96123 D17 -0.83167 0.00001 -0.00110 0.00073 -0.00036 -0.83204 D18 -1.51968 -0.00001 0.00631 -0.00135 0.00495 -1.51473 D19 0.54698 -0.00001 0.00637 -0.00144 0.00492 0.55190 D20 2.67628 -0.00001 0.00615 -0.00133 0.00482 2.68110 D21 0.22382 0.00001 0.00318 -0.00059 0.00259 0.22641 D22 -2.86974 0.00004 0.00230 0.00100 0.00330 -2.86644 D23 -2.91537 0.00003 0.00570 0.00106 0.00676 -2.90862 D24 0.27426 0.00006 0.00482 0.00265 0.00746 0.28172 D25 -0.85574 0.00000 -0.00155 0.00040 -0.00116 -0.85690 D26 -2.98662 0.00000 -0.00142 0.00033 -0.00108 -2.98770 D27 1.22021 0.00000 -0.00170 0.00043 -0.00128 1.21894 D28 2.28364 -0.00002 -0.00386 -0.00112 -0.00499 2.27865 D29 0.15276 -0.00002 -0.00372 -0.00118 -0.00491 0.14785 D30 -1.92359 -0.00002 -0.00401 -0.00109 -0.00511 -1.92870 D31 1.97348 0.00001 -0.00392 0.00031 -0.00361 1.96987 D32 -2.25899 0.00001 -0.00362 0.00026 -0.00336 -2.26235 D33 -0.16449 0.00001 -0.00369 0.00028 -0.00341 -0.16789 D34 -1.21408 -0.00002 -0.00302 -0.00121 -0.00423 -1.21831 D35 0.83664 -0.00002 -0.00272 -0.00126 -0.00398 0.83266 D36 2.93114 -0.00001 -0.00279 -0.00124 -0.00403 2.92711 D37 3.05055 0.00000 0.00026 -0.00019 0.00008 3.05063 D38 -1.17277 -0.00001 0.00013 -0.00017 -0.00003 -1.17280 D39 0.92467 0.00001 0.00017 -0.00019 -0.00002 0.92465 D40 0.94857 0.00000 0.00036 -0.00025 0.00011 0.94868 D41 3.00845 -0.00001 0.00022 -0.00022 -0.00000 3.00844 D42 -1.17730 0.00001 0.00026 -0.00025 0.00001 -1.17729 D43 -1.09980 0.00001 0.00006 -0.00008 -0.00002 -1.09982 D44 0.96008 -0.00000 -0.00008 -0.00006 -0.00014 0.95994 D45 3.05751 0.00001 -0.00004 -0.00008 -0.00012 3.05739 D46 3.13583 -0.00001 0.00012 -0.00013 -0.00001 3.13582 D47 1.07148 -0.00001 0.00008 -0.00017 -0.00009 1.07140 D48 -1.03038 -0.00001 0.00032 -0.00031 0.00002 -1.03036 D49 1.01237 -0.00001 -0.00006 -0.00005 -0.00011 1.01226 D50 -1.05198 -0.00000 -0.00009 -0.00009 -0.00018 -1.05216 D51 3.12934 -0.00000 0.00015 -0.00023 -0.00008 3.12927 D52 -1.05114 -0.00000 0.00007 -0.00011 -0.00004 -1.05118 D53 -3.11549 -0.00000 0.00004 -0.00014 -0.00011 -3.11560 D54 1.06583 0.00000 0.00028 -0.00028 -0.00000 1.06583 D55 0.97766 -0.00000 0.00007 0.00029 0.00037 0.97803 D56 3.12604 -0.00000 -0.00001 0.00017 0.00016 3.12620 D57 -1.10992 0.00000 0.00018 0.00025 0.00043 -1.10950 D58 3.10004 0.00000 0.00009 0.00024 0.00033 3.10037 D59 -1.03477 -0.00000 0.00001 0.00011 0.00012 -1.03465 D60 1.01245 0.00000 0.00019 0.00019 0.00039 1.01284 D61 -1.12787 -0.00001 0.00014 0.00025 0.00038 -1.12749 D62 1.02050 -0.00001 0.00005 0.00012 0.00017 1.02067 D63 3.06773 -0.00000 0.00024 0.00020 0.00044 3.06817 D64 -2.86508 0.00001 -0.00040 0.00014 -0.00026 -2.86534 D65 1.35838 0.00001 -0.00039 -0.00000 -0.00040 1.35798 D66 -0.73742 0.00001 -0.00032 -0.00001 -0.00033 -0.73775 D67 1.26978 -0.00000 -0.00024 0.00010 -0.00013 1.26965 D68 -0.78994 0.00000 -0.00023 -0.00004 -0.00027 -0.79021 D69 -2.88574 0.00000 -0.00015 -0.00005 -0.00020 -2.88594 D70 -0.76682 -0.00000 -0.00040 0.00004 -0.00035 -0.76717 D71 -2.82654 0.00000 -0.00039 -0.00010 -0.00049 -2.82704 D72 1.36084 0.00000 -0.00031 -0.00011 -0.00042 1.36042 D73 -0.87503 -0.00000 0.00027 -0.00031 -0.00005 -0.87507 D74 -2.94548 0.00000 0.00065 -0.00039 0.00026 -2.94522 D75 1.22406 -0.00000 0.00006 -0.00022 -0.00017 1.22389 D76 1.23585 0.00000 0.00043 -0.00038 0.00005 1.23590 D77 -0.83460 0.00001 0.00081 -0.00046 0.00035 -0.83425 D78 -2.94825 0.00000 0.00022 -0.00029 -0.00008 -2.94833 D79 -2.98065 0.00000 0.00059 -0.00048 0.00011 -2.98054 D80 1.23209 0.00001 0.00097 -0.00056 0.00041 1.23250 D81 -0.88156 0.00000 0.00039 -0.00040 -0.00001 -0.88158 D82 -0.72831 0.00000 0.00515 -0.00012 0.00503 -0.72328 D83 1.36817 0.00001 0.00498 -0.00010 0.00488 1.37305 D84 -2.87659 0.00000 0.00509 -0.00014 0.00495 -2.87163 D85 1.36173 0.00001 0.00501 -0.00016 0.00485 1.36658 D86 -2.82498 0.00001 0.00484 -0.00014 0.00470 -2.82028 D87 -0.78655 0.00001 0.00495 -0.00018 0.00478 -0.78178 D88 -2.85433 0.00000 0.00469 -0.00001 0.00467 -2.84965 D89 -0.75785 0.00000 0.00451 0.00000 0.00452 -0.75333 D90 1.28058 0.00000 0.00463 -0.00003 0.00460 1.28518 Item Value Threshold Converged? Maximum Force 0.000198 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.017740 0.001800 NO RMS Displacement 0.003206 0.001200 NO Predicted change in Energy=-1.051794D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Mar 23 10:39:47 2018, MaxMem= 31457280000 cpu: 1.1 elap: 0.1 (Enter /apps/gaussian/g16-a03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.352147 1.260043 -0.288701 2 6 0 1.577514 1.046543 0.541062 3 6 0 0.716940 -0.136150 0.291123 4 6 0 -0.706167 -0.035935 0.028020 5 1 0 -0.895682 1.923177 -0.998795 6 1 0 1.140778 1.941538 0.940520 7 6 0 2.887376 1.120795 -0.210006 8 1 0 2.700557 1.337755 -1.261969 9 1 0 3.505094 1.921079 0.182120 10 6 0 3.637192 -0.227877 -0.111934 11 1 0 4.530286 -0.198883 -0.727388 12 1 0 3.946821 -0.387858 0.916078 13 6 0 2.727287 -1.389520 -0.553641 14 1 0 3.265649 -2.329371 -0.486194 15 1 0 2.436450 -1.247157 -1.589905 16 6 0 1.452630 -1.459224 0.325721 17 1 0 0.821378 -2.270715 -0.010771 18 1 0 1.755724 -1.676843 1.348786 19 6 0 -1.608582 -1.256051 0.128981 20 1 0 -1.402950 -1.954128 -0.679211 21 1 0 -1.398194 -1.775274 1.060662 22 6 0 -3.104118 -0.863858 0.109330 23 1 0 -3.698630 -1.700644 0.458332 24 1 0 -3.415335 -0.639023 -0.905849 25 6 0 -3.331829 0.377448 0.991800 26 1 0 -2.873851 0.213178 1.962022 27 1 0 -4.389991 0.551219 1.150457 28 6 0 -2.695944 1.609867 0.309299 29 1 0 -3.359770 1.955145 -0.479734 30 1 0 -2.602236 2.426934 1.022028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.052377 0.000000 3 C 2.562552 1.483854 0.000000 4 C 1.482282 2.578793 1.450690 0.000000 5 H 1.073471 3.042424 2.916379 2.219996 0.000000 6 H 2.861834 1.072996 2.217689 2.855567 2.812196 7 C 4.242539 1.511739 2.557701 3.782623 3.946838 8 H 4.168657 2.144050 2.918772 3.893183 3.653069 9 H 4.924574 2.146909 3.466681 4.646329 4.556467 10 C 5.209478 2.508550 2.949363 4.349851 5.095145 11 H 6.076507 3.446580 3.947520 5.293169 5.832489 12 H 5.678568 2.794952 3.299403 4.750031 5.697144 13 C 4.871567 2.907706 2.515166 3.736192 4.929303 14 H 5.852088 3.911758 3.451139 4.615148 5.971901 15 H 4.725743 3.246514 2.780165 3.736413 4.637190 16 C 3.954580 2.518102 1.514253 2.602842 4.325453 17 H 4.155443 3.446805 2.158336 2.707239 4.638234 18 H 4.578812 2.846227 2.138096 3.240047 5.049874 19 C 2.563385 3.952589 2.586217 1.520930 3.447839 20 H 3.238205 4.401847 2.956438 2.159895 3.923385 21 H 3.322055 4.133700 2.784369 2.137884 4.262912 22 C 2.781868 5.074811 3.893981 2.538156 3.724607 23 H 3.850937 5.949083 4.687521 3.451269 4.807475 24 H 2.871249 5.464726 4.331434 2.928381 3.594741 25 C 2.517498 4.975189 4.140925 2.827340 3.505219 26 H 2.911574 4.746397 3.975891 2.915694 3.950150 27 H 3.435419 6.018956 5.224144 3.895532 4.325709 28 C 1.511877 4.316653 3.833625 2.597497 2.247269 29 H 2.133123 5.122925 4.646214 3.356162 2.518369 30 H 2.154615 4.427993 4.256824 3.263258 2.692550 6 7 8 9 10 6 H 0.000000 7 C 2.246761 0.000000 8 H 2.765579 1.090230 0.000000 9 H 2.483059 1.084340 1.752980 0.000000 10 C 3.470750 1.546207 2.156634 2.173000 0.000000 11 H 4.341899 2.169882 2.448457 2.524373 1.085007 12 H 3.646993 2.160213 3.045456 2.462723 1.085483 13 C 3.980638 2.538778 2.817884 3.479424 1.540275 14 H 4.979082 3.481812 3.790642 4.309327 2.166655 15 H 4.271954 2.777527 2.618982 3.784151 2.159888 16 C 3.469929 3.000332 3.449808 3.957231 2.545598 17 H 4.330132 3.976227 4.256509 4.981031 3.480263 18 H 3.692901 3.396652 4.098360 4.167307 2.788033 19 C 4.294432 5.096856 5.218357 6.020520 5.351012 20 H 4.926489 5.299264 5.292908 6.312529 5.357684 21 H 4.502833 5.326155 5.646710 6.202991 5.396715 22 C 5.155605 6.319717 6.357815 7.172368 6.774857 23 H 6.076007 7.196018 7.289781 8.067640 7.503901 24 H 5.552165 6.580678 6.437283 7.458562 7.108972 25 C 4.738483 6.377728 6.510864 7.055629 7.081801 26 H 4.488646 6.223601 6.537035 6.839293 6.847592 27 H 5.706704 7.425318 7.530891 8.071343 8.163106 28 C 3.902420 5.628706 5.627180 6.210146 6.607825 29 H 4.719347 6.308386 6.141713 6.896780 7.338825 30 H 3.775236 5.775790 5.875591 6.185533 6.874908 11 12 13 14 15 11 H 0.000000 12 H 1.754173 0.000000 13 C 2.167628 2.156540 0.000000 14 H 2.489269 2.489947 1.085220 0.000000 15 H 2.495390 3.049519 1.085678 1.754120 0.000000 16 C 3.488476 2.778009 1.550125 2.168732 2.163907 17 H 4.308367 3.764650 2.168802 2.490769 2.479877 18 H 3.767368 2.578686 2.155393 2.464309 3.046953 19 C 6.287819 5.677656 4.391304 5.028776 4.395103 20 H 6.187609 5.798120 4.170541 4.687631 4.008760 21 H 6.389759 5.524040 4.446839 4.944818 4.691365 22 C 7.708853 7.112887 5.892465 6.563255 5.807943 23 H 8.448449 7.770834 6.512550 7.056105 6.483836 24 H 7.959804 7.588402 6.198315 6.904270 5.922934 25 C 8.068495 7.319164 6.497957 7.282723 6.525150 26 H 7.888217 6.926530 6.345861 7.081792 6.553477 27 H 9.146601 8.392809 7.571398 8.341778 7.572585 28 C 7.520951 6.963147 6.257190 7.189645 6.173413 29 H 8.182553 7.798989 6.945827 7.890077 6.714417 30 H 7.799247 7.129126 6.741801 7.702549 6.760880 16 17 18 19 20 16 C 0.000000 17 H 1.081768 0.000000 18 H 1.088984 1.753305 0.000000 19 C 3.074248 2.637002 3.603268 0.000000 20 H 3.067435 2.344072 3.763891 1.087553 0.000000 21 H 2.960950 2.513948 3.168581 1.087145 1.749048 22 C 4.600569 4.171713 5.080871 1.546231 2.168976 23 H 5.158619 4.579903 5.526613 2.162045 2.574569 24 H 5.087886 4.627453 5.735878 2.171625 2.414655 25 C 5.167985 5.026633 5.498249 2.526332 3.456746 26 H 4.918623 4.869944 5.037976 2.668253 3.719795 27 H 6.233642 6.039051 6.540138 3.470717 4.306607 28 C 5.160451 5.247182 5.630305 3.070563 3.918041 29 H 5.955323 5.963206 6.534761 3.707961 4.376226 30 H 5.659418 5.903873 5.994962 3.917813 4.850382 21 22 23 24 25 21 H 0.000000 22 C 2.155432 0.000000 23 H 2.379154 1.084185 0.000000 24 H 3.037612 1.085355 1.751653 0.000000 25 C 2.894459 1.539950 2.176602 2.154358 0.000000 26 H 2.635138 2.155341 2.569836 3.040417 1.085384 27 H 3.790973 2.177122 2.455179 2.568079 1.084009 28 C 3.702415 2.515136 3.462235 2.655487 1.545643 29 H 4.487385 2.891217 3.789405 2.629520 2.157619 30 H 4.371471 3.451698 4.307753 3.711864 2.175687 26 27 28 29 30 26 H 0.000000 27 H 1.752595 0.000000 28 C 2.171149 2.167505 0.000000 29 H 3.038542 2.385349 1.087407 0.000000 30 H 2.420348 2.594392 1.088285 1.746920 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 RotChk: IX=2 Diff= 5.14D-04 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 -1.427621 1.143956 -0.570014 2 6 0 1.425757 1.206504 0.512262 3 6 0 0.693088 -0.052337 0.228827 4 6 0 -0.704913 -0.082668 -0.157404 5 1 0 -0.968305 1.826066 -1.260010 6 1 0 0.881888 2.070018 0.843729 7 6 0 2.785362 1.375164 -0.126786 8 1 0 2.673662 1.548475 -1.197340 9 1 0 3.296763 2.235675 0.290088 10 6 0 3.634705 0.099555 0.078628 11 1 0 4.572579 0.190399 -0.459312 12 1 0 3.865598 -0.006958 1.133909 13 6 0 2.868071 -1.147443 -0.400658 14 1 0 3.475751 -2.035027 -0.257058 15 1 0 2.658035 -1.057055 -1.461984 16 6 0 1.531804 -1.305282 0.368995 17 1 0 1.003048 -2.176723 0.006740 18 1 0 1.761501 -1.469887 1.420674 19 6 0 -1.506654 -1.373553 -0.093730 20 1 0 -1.173020 -2.071326 -0.858303 21 1 0 -1.335566 -1.848880 0.868910 22 6 0 -3.022449 -1.113242 -0.253207 23 1 0 -3.572569 -1.989387 0.071134 24 1 0 -3.261508 -0.941955 -1.297959 25 6 0 -3.430277 0.125496 0.565726 26 1 0 -3.046716 0.026127 1.576205 27 1 0 -4.509127 0.210734 0.628120 28 6 0 -2.843259 1.390828 -0.100126 29 1 0 -3.462248 1.657174 -0.953570 30 1 0 -2.881448 2.230671 0.590937 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1527617 0.5032207 0.4312765 Leave Link 202 at Fri Mar 23 10:39:47 2018, MaxMem= 31457280000 cpu: 0.2 elap: 0.0 (Enter /apps/gaussian/g16-a03/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 144 symmetry adapted cartesian basis functions of A symmetry. There are 144 symmetry adapted basis functions of A symmetry. 144 basis functions, 234 primitive gaussians, 144 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 694.0594106801 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Fri Mar 23 10:39:47 2018, MaxMem= 31457280000 cpu: 1.1 elap: 0.1 (Enter /apps/gaussian/g16-a03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 6.05D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Leave Link 302 at Fri Mar 23 10:39:47 2018, MaxMem= 31457280000 cpu: 2.7 elap: 0.1 (Enter /apps/gaussian/g16-a03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 23 10:39:48 2018, MaxMem= 31457280000 cpu: 0.6 elap: 0.0 (Enter /apps/gaussian/g16-a03/l401.exe) Initial guess from the checkpoint file: "CAS_S1_opt.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000052 -0.000034 0.000061 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Fri Mar 23 10:39:48 2018, MaxMem= 31457280000 cpu: 2.5 elap: 0.1 (Enter /apps/gaussian/g16-a03/l405.exe) Truncation Level= 99999 a= 2 b= 0 c= 2 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 4 no. active ELECTRONS (N)= 4 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 BOTTOM WEIGHT= 6 TOP WEIGHT= 14 Configuration 1 Symmetry 1 1100 Configuration 2 Symmetry 1 1ab0 Configuration 3 Symmetry 1 1010 Configuration 4 Symmetry 1 a1b0 Configuration 5 Symmetry 1 1a0b Configuration 6 Symmetry 1 ab10 Configuration 7 Symmetry 1 10ab Configuration 8 Symmetry 1 a10b Configuration 9 Symmetry 1 0110 Configuration 10 Symmetry 1 abab Configuration 11 Symmetry 1 1001 Configuration 12 Symmetry 1 aabb Configuration 13 Symmetry 1 01ab Configuration 14 Symmetry 1 ab01 Configuration 15 Symmetry 1 a01b Configuration 16 Symmetry 1 0101 Configuration 17 Symmetry 1 0a1b Configuration 18 Symmetry 1 a0b1 Configuration 19 Symmetry 1 0ab1 Configuration 20 Symmetry 1 0011 NO OF BASIS FUNCTIONS = 20 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 20 TERTIARY SPACE = 20 NO. OF ORBITALS = 4 NO. OF ELECTRONS = 4 NO. OF WEIGHTS = 9 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 3693 LenMCI= 1527. Leave Link 405 at Fri Mar 23 10:40:05 2018, MaxMem= 31457280000 cpu: 408.8 elap: 17.1 (Enter /apps/gaussian/g16-a03/l510.exe) Enter MCSCF program. NBasis= 144 NCore= 43 NVal= 4 NVirt= 97 IFrame=0 Acc= 1.00D-08. Memory needed for Incore Integrals: 60912900 Integrals KEPT IN MEMORY IBUJAK length= 229680 Integral file not found: evaluate integrals FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 2ND ORD PT ENERGY CV -0.000004 CU -0.000016 UV -0.000006 TOTAL -462.167613 ITN= 1 MaxIt= 64 E= -462.1675876597 DE=-4.62D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -462.1676209750 DE=-3.33D-05 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -462.1676252206 DE=-4.25D-06 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -462.1676261583 DE=-9.38D-07 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -462.1676264411 DE=-2.83D-07 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -462.1676265406 DE=-9.96D-08 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -462.1676265783 DE=-3.76D-08 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -462.1676265930 DE=-1.47D-08 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -462.1676265988 DE=-5.85D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -462.2822505 ( 1) 0.7882784 ( 3)-0.3646890 ( 4)-0.3145126 ( 10)-0.2268303 ( 2)-0.2205268 ( 16)-0.1282948 ( 12) 0.1016501 ( 17)-0.0698051 ( 20) 0.0677185 ( 5)-0.0640191 ( 18)-0.0428818 ( 19) 0.0390603 ( 7) 0.0279636 ( 6) 0.0273794 ( 11)-0.0271481 ( 13)-0.0216422 ( 9) 0.0112572 ( 15) 0.0059992 ( 14) 0.0018378 ( 8)-0.0001047 ( ( 2) EIGENVALUE -462.1676266 3.1191 eV ( 4) 0.6122951 ( 3)-0.4699687 ( 5)-0.3916815 ( 10) 0.3391453 ( 18) 0.1823364 ( 11) 0.1775296 ( 2)-0.1364548 ( 16)-0.1135366 ( 6)-0.1053449 ( 9) 0.1012694 ( 17)-0.0885579 ( 20) 0.0522473 ( 7) 0.0440129 ( 19) 0.0412339 ( 1) 0.0401885 ( 14) 0.0321635 ( 15)-0.0301832 ( 8) 0.0147219 ( 12)-0.0132750 ( 13) 0.0003718 ( Final one electron symbolic density matrix: 1 2 3 4 1 0.139256D+01 2 0.423368D-05 0.110867D+01 3 -0.279213D-05 -0.526176D-05 0.105302D+01 4 -0.130943D-05 0.234907D-06 -0.517310D-05 0.445754D+00 MCSCF converged. Leave Link 510 at Fri Mar 23 10:40:50 2018, MaxMem= 31457280000 cpu: 993.5 elap: 41.4 (Enter /apps/gaussian/g16-a03/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. Leave Link 701 at Fri Mar 23 10:40:55 2018, MaxMem= 31457280000 cpu: 2.7 elap: 0.1 (Enter /apps/gaussian/g16-a03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 23 10:40:55 2018, MaxMem= 31457280000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-a03/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 300000000 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 300000000 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Mar 23 10:40:55 2018, MaxMem= 31457280000 cpu: 13.3 elap: 0.6 (Enter /apps/gaussian/g16-a03/l716.exe) Dipole =-7.42275679D-02-8.60743672D-02-8.18685077D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020313 -0.000098048 0.000014776 2 6 0.000153872 0.000297993 -0.000111501 3 6 -0.000155528 -0.000255837 0.000154853 4 6 -0.000018869 0.000082535 -0.000219503 5 1 -0.000008253 0.000028278 0.000005868 6 1 0.000006238 -0.000036429 0.000096377 7 6 -0.000016837 -0.000017795 0.000032436 8 1 -0.000000179 -0.000003284 -0.000000751 9 1 0.000010577 0.000010576 -0.000010097 10 6 0.000006779 0.000006995 0.000011361 11 1 -0.000006022 0.000000558 0.000001523 12 1 0.000002919 0.000000976 0.000002754 13 6 -0.000015635 -0.000021233 0.000003337 14 1 0.000007709 -0.000000937 -0.000008370 15 1 -0.000002684 -0.000000031 0.000000637 16 6 0.000005497 0.000009818 -0.000038399 17 1 -0.000008289 -0.000014811 0.000001100 18 1 0.000003989 0.000003086 -0.000007213 19 6 0.000001516 -0.000036067 0.000081036 20 1 -0.000003673 0.000009166 -0.000004544 21 1 0.000004100 -0.000003640 -0.000004798 22 6 0.000001877 0.000001218 -0.000017214 23 1 -0.000002211 -0.000010895 0.000001719 24 1 0.000005188 -0.000012681 -0.000000479 25 6 0.000025072 0.000001578 0.000017598 26 1 -0.000005761 0.000011006 0.000002665 27 1 -0.000003281 0.000001018 -0.000005253 28 6 -0.000012137 0.000037144 -0.000011542 29 1 -0.000000796 0.000002255 0.000009207 30 1 0.000004509 0.000007488 0.000002417 ------------------------------------------------------------------- Cartesian Forces: Max 0.000297993 RMS 0.000060772 Leave Link 716 at Fri Mar 23 10:40:56 2018, MaxMem= 31457280000 cpu: 0.5 elap: 0.0 (Enter /apps/gaussian/g16-a03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000269084 RMS 0.000024865 Search for a local minimum. Step number 24 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .24865D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 23 24 DE= -1.62D-06 DEPred=-1.05D-06 R= 1.54D+00 TightC=F SS= 1.41D+00 RLast= 3.54D-02 DXNew= 5.0454D+00 1.0630D-01 Trust test= 1.54D+00 RLast= 3.54D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00048 0.00177 0.00314 0.00370 0.00478 Eigenvalues --- 0.00586 0.00644 0.00884 0.01274 0.01435 Eigenvalues --- 0.01897 0.02818 0.03010 0.03077 0.03496 Eigenvalues --- 0.04215 0.04425 0.04631 0.04874 0.04890 Eigenvalues --- 0.05010 0.05271 0.05337 0.05758 0.05970 Eigenvalues --- 0.06131 0.06412 0.07159 0.07429 0.07758 Eigenvalues --- 0.07938 0.08130 0.08318 0.08550 0.08953 Eigenvalues --- 0.09032 0.09126 0.09252 0.09527 0.11215 Eigenvalues --- 0.11690 0.11993 0.12084 0.13320 0.15735 Eigenvalues --- 0.16563 0.17343 0.18314 0.19098 0.22634 Eigenvalues --- 0.22866 0.23266 0.23718 0.24926 0.25221 Eigenvalues --- 0.26707 0.27675 0.28115 0.28598 0.29783 Eigenvalues --- 0.30305 0.30639 0.31573 0.35049 0.35235 Eigenvalues --- 0.35309 0.35340 0.35418 0.35451 0.35466 Eigenvalues --- 0.35500 0.35524 0.35619 0.35642 0.35801 Eigenvalues --- 0.35807 0.35899 0.36036 0.36320 0.36709 Eigenvalues --- 0.37191 0.42475 0.52739 0.62541 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-2.56141770D-06. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -1.62D-06 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.4095348180D-02 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 1.02D-08 Info= 0 Equed=N FErr= 1.27D-09 BErr= 6.44D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 1.16D-08 Info= 0 Equed=N FErr= 8.89D-10 BErr= 9.89D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 1.53D-08 Info= 0 Equed=N FErr= 7.01D-10 BErr= 4.36D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 2.06D-08 Info= 0 Equed=N FErr= 5.10D-10 BErr= 9.20D-17 DIIS inversion failure, remove point 7. InvSVX: RCond= 4.36D-08 Info= 0 Equed=N FErr= 1.26D-10 BErr= 8.33D-17 DIIS inversion failure, remove point 6. InvSVX: RCond= 5.55D-08 Info= 0 Equed=N FErr= 3.90D-11 BErr= 4.57D-17 DIIS inversion failure, remove point 5. InvSVX: RCond= 8.20D-08 Info= 0 Equed=N FErr= 2.46D-11 BErr= 4.04D-17 DIIS inversion failure, remove point 4. InvSVX: RCond= 1.25D-07 Info= 0 Equed=N FErr= 1.65D-11 BErr= 1.01D-16 RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.52843 -1.51674 -0.01169 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00572655 RMS(Int)= 0.00002441 Iteration 2 RMS(Cart)= 0.00005215 RMS(Int)= 0.00001875 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001875 ITry= 1 IFail=0 DXMaxC= 2.82D-02 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80111 -0.00005 -0.00001 -0.00013 -0.00013 2.80098 R2 2.02857 0.00001 -0.00029 0.00003 -0.00025 2.02831 R3 2.85703 0.00000 -0.00036 0.00008 -0.00027 2.85677 R4 2.80408 0.00027 -0.00039 0.00024 -0.00015 2.80393 R5 2.02767 0.00000 0.00015 -0.00001 0.00013 2.02780 R6 2.85677 -0.00003 0.00054 -0.00013 0.00041 2.85718 R7 2.74141 0.00002 -0.00028 -0.00001 -0.00029 2.74112 R8 2.86152 -0.00000 0.00005 0.00001 0.00006 2.86158 R9 2.87414 0.00002 -0.00012 0.00006 -0.00005 2.87409 R10 2.06024 0.00000 0.00000 -0.00000 -0.00000 2.06023 R11 2.04911 0.00001 -0.00000 0.00001 0.00000 2.04911 R12 2.92191 0.00001 -0.00011 0.00008 -0.00003 2.92188 R13 2.05037 -0.00001 -0.00000 -0.00000 -0.00001 2.05036 R14 2.05127 0.00000 0.00002 -0.00001 0.00001 2.05128 R15 2.91070 0.00003 0.00007 0.00001 0.00009 2.91078 R16 2.05077 0.00000 -0.00001 0.00001 -0.00000 2.05077 R17 2.05163 0.00000 0.00001 -0.00000 0.00000 2.05164 R18 2.92931 -0.00000 0.00011 0.00000 0.00011 2.92943 R19 2.04425 0.00002 0.00001 0.00002 0.00004 2.04428 R20 2.05788 -0.00001 -0.00009 -0.00001 -0.00010 2.05778 R21 2.05518 -0.00000 0.00005 -0.00002 0.00003 2.05521 R22 2.05441 -0.00000 -0.00002 -0.00001 -0.00003 2.05438 R23 2.92195 -0.00001 0.00029 -0.00007 0.00021 2.92216 R24 2.04881 0.00001 0.00003 -0.00000 0.00003 2.04884 R25 2.05102 -0.00000 -0.00007 0.00001 -0.00006 2.05096 R26 2.91008 0.00003 0.00009 0.00011 0.00019 2.91027 R27 2.05108 -0.00000 -0.00002 0.00001 -0.00002 2.05106 R28 2.04848 0.00000 0.00001 -0.00001 -0.00000 2.04848 R29 2.92084 0.00001 0.00071 -0.00005 0.00065 2.92150 R30 2.05490 -0.00001 -0.00012 0.00001 -0.00010 2.05480 R31 2.05656 0.00001 0.00014 -0.00002 0.00012 2.05668 A1 2.08994 0.00002 0.00102 0.00011 0.00098 2.09092 A2 2.10034 0.00001 -0.00138 0.00024 -0.00127 2.09907 A3 2.09054 -0.00003 0.00207 -0.00033 0.00159 2.09213 A4 2.08457 -0.00001 -0.00071 0.00023 -0.00050 2.08408 A5 2.04651 -0.00003 -0.00072 0.00008 -0.00064 2.04587 A6 2.09054 0.00005 -0.00127 0.00051 -0.00078 2.08977 A7 2.14649 0.00001 0.00042 -0.00009 0.00032 2.14681 A8 1.99412 -0.00001 0.00007 0.00001 0.00008 1.99420 A9 2.14255 -0.00001 -0.00051 0.00007 -0.00045 2.14210 A10 2.12547 0.00003 0.00138 -0.00003 0.00135 2.12682 A11 2.04541 0.00002 -0.00217 0.00022 -0.00194 2.04348 A12 2.11133 -0.00006 0.00074 -0.00027 0.00047 2.11180 A13 1.91844 0.00000 -0.00015 0.00002 -0.00013 1.91832 A14 1.92856 0.00000 -0.00005 0.00005 -0.00000 1.92856 A15 1.92392 0.00000 -0.00008 -0.00002 -0.00010 1.92382 A16 1.87515 -0.00000 0.00006 -0.00002 0.00003 1.87519 A17 1.89429 -0.00000 0.00029 -0.00007 0.00022 1.89450 A18 1.92256 -0.00000 -0.00005 0.00004 -0.00002 1.92254 A19 1.91758 -0.00001 -0.00000 -0.00001 -0.00001 1.91757 A20 1.90387 -0.00001 -0.00013 0.00006 -0.00007 1.90380 A21 1.93175 0.00003 0.00022 0.00003 0.00025 1.93200 A22 1.88215 0.00000 -0.00008 0.00001 -0.00007 1.88209 A23 1.92169 -0.00001 0.00001 -0.00006 -0.00005 1.92164 A24 1.90598 -0.00000 -0.00003 -0.00003 -0.00006 1.90591 A25 1.92013 -0.00001 -0.00001 -0.00003 -0.00004 1.92009 A26 1.91036 -0.00000 0.00015 -0.00007 0.00008 1.91044 A27 1.93585 0.00002 -0.00025 0.00003 -0.00021 1.93563 A28 1.88155 0.00000 0.00002 -0.00001 0.00001 1.88156 A29 1.91105 0.00000 0.00018 0.00004 0.00021 1.91126 A30 1.90401 -0.00001 -0.00008 0.00004 -0.00004 1.90397 A31 1.92544 -0.00000 -0.00056 0.00003 -0.00052 1.92491 A32 1.94424 0.00000 -0.00011 0.00002 -0.00009 1.94416 A33 1.90847 0.00000 0.00018 -0.00002 0.00016 1.90863 A34 1.91464 0.00000 0.00027 -0.00002 0.00025 1.91489 A35 1.88922 -0.00000 0.00004 -0.00001 0.00003 1.88925 A36 1.88046 -0.00000 0.00020 -0.00001 0.00020 1.88065 A37 1.93201 0.00000 0.00029 -0.00004 0.00026 1.93227 A38 1.90203 0.00000 0.00019 0.00001 0.00021 1.90224 A39 1.94933 -0.00002 -0.00095 0.00000 -0.00096 1.94837 A40 1.86890 -0.00000 0.00009 0.00005 0.00014 1.86904 A41 1.91372 0.00000 0.00011 -0.00001 0.00010 1.91382 A42 1.89569 0.00001 0.00031 -0.00002 0.00030 1.89599 A43 1.90764 -0.00000 0.00032 -0.00014 0.00019 1.90784 A44 1.91960 -0.00000 -0.00011 -0.00002 -0.00013 1.91947 A45 1.91792 -0.00001 -0.00029 0.00008 -0.00024 1.91768 A46 1.87941 -0.00000 0.00007 0.00001 0.00007 1.87948 A47 1.93540 0.00001 -0.00010 0.00000 -0.00009 1.93531 A48 1.90352 0.00001 0.00011 0.00008 0.00020 1.90372 A49 1.90483 -0.00000 -0.00042 0.00008 -0.00033 1.90450 A50 1.93631 -0.00000 0.00002 -0.00002 0.00000 1.93632 A51 1.90588 0.00002 0.00065 0.00002 0.00066 1.90654 A52 1.88107 0.00000 -0.00017 0.00000 -0.00017 1.88090 A53 1.91963 -0.00001 -0.00028 0.00001 -0.00026 1.91936 A54 1.91602 -0.00001 0.00018 -0.00010 0.00008 1.91610 A55 1.93460 -0.00002 -0.00076 0.00000 -0.00076 1.93384 A56 1.90611 0.00001 -0.00012 -0.00004 -0.00016 1.90595 A57 1.93502 0.00001 0.00074 0.00001 0.00075 1.93577 A58 1.89909 0.00001 0.00059 -0.00004 0.00056 1.89965 A59 1.92290 0.00000 -0.00044 0.00004 -0.00040 1.92251 A60 1.86438 -0.00000 0.00002 0.00002 0.00004 1.86442 D1 0.79703 0.00002 -0.00918 0.00020 -0.00897 0.78806 D2 -2.39155 -0.00001 -0.01015 -0.00163 -0.01177 -2.40332 D3 -2.41866 0.00003 0.01495 0.00059 0.01554 -2.40312 D4 0.67594 -0.00001 0.01398 -0.00124 0.01274 0.68868 D5 -0.19068 0.00000 -0.01442 0.00095 -0.01348 -0.20416 D6 -2.28282 0.00000 -0.01461 0.00102 -0.01359 -2.29641 D7 1.95066 -0.00000 -0.01499 0.00101 -0.01399 1.93667 D8 2.87679 0.00001 0.00966 0.00136 0.01102 2.88781 D9 0.78465 0.00001 0.00947 0.00143 0.01091 0.79556 D10 -1.26506 0.00001 0.00909 0.00142 0.01051 -1.25454 D11 0.45263 0.00007 -0.00051 0.00332 0.00282 0.45545 D12 -2.69502 0.00004 -0.00642 0.00231 -0.00412 -2.69913 D13 -2.31874 0.00001 0.00761 0.00084 0.00845 -2.31029 D14 0.81680 -0.00001 0.00169 -0.00017 0.00151 0.81831 D15 1.25532 0.00002 -0.00035 0.00002 -0.00034 1.25499 D16 -2.96123 0.00002 -0.00041 0.00003 -0.00037 -2.96161 D17 -0.83204 0.00002 -0.00057 0.00010 -0.00046 -0.83250 D18 -1.51473 -0.00002 0.00767 -0.00241 0.00525 -1.50948 D19 0.55190 -0.00002 0.00761 -0.00239 0.00522 0.55712 D20 2.68110 -0.00002 0.00745 -0.00232 0.00513 2.68622 D21 0.22641 0.00000 0.00400 0.00011 0.00411 0.23051 D22 -2.86644 0.00003 0.00508 0.00200 0.00708 -2.85936 D23 -2.90862 0.00003 0.01041 0.00121 0.01162 -2.89700 D24 0.28172 0.00006 0.01149 0.00310 0.01459 0.29631 D25 -0.85690 0.00001 -0.00179 0.00020 -0.00159 -0.85849 D26 -2.98770 0.00001 -0.00167 0.00019 -0.00148 -2.98918 D27 1.21894 0.00001 -0.00197 0.00020 -0.00177 1.21716 D28 2.27865 -0.00001 -0.00769 -0.00081 -0.00850 2.27015 D29 0.14785 -0.00001 -0.00757 -0.00082 -0.00839 0.13946 D30 -1.92870 -0.00002 -0.00788 -0.00081 -0.00868 -1.93738 D31 1.96987 0.00001 -0.00558 0.00076 -0.00482 1.96504 D32 -2.26235 0.00001 -0.00518 0.00081 -0.00438 -2.26672 D33 -0.16789 0.00001 -0.00526 0.00079 -0.00447 -0.17236 D34 -1.21831 -0.00002 -0.00652 -0.00105 -0.00757 -1.22589 D35 0.83266 -0.00002 -0.00613 -0.00100 -0.00713 0.82553 D36 2.92711 -0.00002 -0.00620 -0.00102 -0.00722 2.91990 D37 3.05063 0.00000 0.00012 -0.00007 0.00005 3.05068 D38 -1.17280 -0.00000 -0.00005 -0.00003 -0.00008 -1.17288 D39 0.92465 0.00001 -0.00003 -0.00001 -0.00004 0.92461 D40 0.94868 0.00000 0.00017 -0.00004 0.00013 0.94881 D41 3.00844 -0.00000 0.00000 0.00000 0.00000 3.00845 D42 -1.17729 0.00001 0.00002 0.00002 0.00004 -1.17725 D43 -1.09982 0.00001 -0.00003 0.00001 -0.00003 -1.09985 D44 0.95994 0.00000 -0.00021 0.00005 -0.00015 0.95979 D45 3.05739 0.00001 -0.00019 0.00007 -0.00012 3.05727 D46 3.13582 -0.00001 -0.00002 -0.00005 -0.00007 3.13575 D47 1.07140 -0.00000 -0.00013 0.00003 -0.00010 1.07129 D48 -1.03036 -0.00000 0.00003 -0.00000 0.00003 -1.03033 D49 1.01226 -0.00001 -0.00017 -0.00002 -0.00019 1.01207 D50 -1.05216 0.00000 -0.00028 0.00006 -0.00022 -1.05238 D51 3.12927 0.00000 -0.00012 0.00003 -0.00009 3.12918 D52 -1.05118 -0.00000 -0.00006 0.00002 -0.00004 -1.05121 D53 -3.11560 0.00000 -0.00017 0.00010 -0.00007 -3.11567 D54 1.06583 0.00000 -0.00001 0.00007 0.00006 1.06589 D55 0.97803 0.00000 0.00057 -0.00008 0.00049 0.97853 D56 3.12620 0.00000 0.00024 -0.00004 0.00020 3.12640 D57 -1.10950 0.00000 0.00066 -0.00007 0.00059 -1.10891 D58 3.10037 0.00000 0.00051 -0.00007 0.00044 3.10082 D59 -1.03465 0.00000 0.00018 -0.00003 0.00015 -1.03450 D60 1.01284 0.00000 0.00060 -0.00006 0.00054 1.01338 D61 -1.12749 -0.00000 0.00059 -0.00004 0.00056 -1.12693 D62 1.02067 0.00000 0.00026 -0.00000 0.00026 1.02094 D63 3.06817 -0.00000 0.00068 -0.00003 0.00065 3.06882 D64 -2.86534 -0.00000 -0.00041 -0.00017 -0.00058 -2.86592 D65 1.35798 0.00000 -0.00062 -0.00008 -0.00071 1.35727 D66 -0.73775 0.00000 -0.00051 -0.00021 -0.00072 -0.73847 D67 1.26965 0.00000 -0.00021 -0.00012 -0.00032 1.26933 D68 -0.79021 0.00001 -0.00042 -0.00003 -0.00045 -0.79066 D69 -2.88594 0.00000 -0.00031 -0.00015 -0.00046 -2.88641 D70 -0.76717 -0.00000 -0.00055 -0.00016 -0.00071 -0.76789 D71 -2.82704 0.00000 -0.00076 -0.00007 -0.00084 -2.82788 D72 1.36042 0.00000 -0.00065 -0.00020 -0.00086 1.35956 D73 -0.87507 0.00000 -0.00007 -0.00012 -0.00019 -0.87526 D74 -2.94522 0.00000 0.00040 -0.00016 0.00023 -2.94499 D75 1.22389 0.00000 -0.00026 -0.00004 -0.00031 1.22358 D76 1.23590 -0.00000 0.00008 -0.00024 -0.00016 1.23574 D77 -0.83425 -0.00000 0.00054 -0.00029 0.00026 -0.83399 D78 -2.94833 -0.00000 -0.00012 -0.00016 -0.00029 -2.94861 D79 -2.98054 0.00000 0.00018 -0.00018 -0.00000 -2.98054 D80 1.23250 0.00000 0.00064 -0.00023 0.00042 1.23291 D81 -0.88158 0.00000 -0.00002 -0.00011 -0.00013 -0.88170 D82 -0.72328 0.00000 0.00776 -0.00030 0.00747 -0.71581 D83 1.37305 0.00000 0.00752 -0.00037 0.00716 1.38021 D84 -2.87163 0.00000 0.00764 -0.00034 0.00731 -2.86433 D85 1.36658 0.00001 0.00748 -0.00018 0.00730 1.37388 D86 -2.82028 0.00001 0.00725 -0.00025 0.00700 -2.81329 D87 -0.78178 0.00001 0.00736 -0.00022 0.00715 -0.77463 D88 -2.84965 0.00000 0.00721 -0.00022 0.00698 -2.84267 D89 -0.75333 0.00000 0.00697 -0.00029 0.00668 -0.74665 D90 1.28518 0.00000 0.00709 -0.00026 0.00683 1.29200 Item Value Threshold Converged? Maximum Force 0.000269 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.028166 0.001800 NO RMS Displacement 0.005755 0.001200 NO Predicted change in Energy=-1.273651D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Mar 23 10:40:56 2018, MaxMem= 31457280000 cpu: 1.0 elap: 0.1 (Enter /apps/gaussian/g16-a03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.352326 1.252383 -0.301775 2 6 0 1.574217 1.043731 0.548486 3 6 0 0.715645 -0.139619 0.295253 4 6 0 -0.706023 -0.040920 0.024744 5 1 0 -0.890106 1.916724 -1.006796 6 1 0 1.134893 1.937813 0.947338 7 6 0 2.882711 1.122740 -0.204916 8 1 0 2.693392 1.342937 -1.255759 9 1 0 3.499811 1.922764 0.188718 10 6 0 3.634946 -0.224970 -0.112589 11 1 0 4.526863 -0.192471 -0.729565 12 1 0 3.946795 -0.387645 0.914336 13 6 0 2.726401 -1.386999 -0.556238 14 1 0 3.266735 -2.325994 -0.492786 15 1 0 2.433223 -1.241975 -1.591474 16 6 0 1.453563 -1.461596 0.325461 17 1 0 0.822983 -2.273269 -0.011909 18 1 0 1.759063 -1.681142 1.347341 19 6 0 -1.609988 -1.259404 0.130978 20 1 0 -1.406581 -1.960661 -0.675043 21 1 0 -1.399586 -1.775685 1.064273 22 6 0 -3.104735 -0.863776 0.111326 23 1 0 -3.701089 -1.698019 0.463305 24 1 0 -3.416069 -0.641195 -0.904280 25 6 0 -3.328550 0.380680 0.990520 26 1 0 -2.870164 0.217618 1.960745 27 1 0 -4.386122 0.557424 1.149828 28 6 0 -2.689970 1.610342 0.304785 29 1 0 -3.356353 1.960297 -0.479944 30 1 0 -2.587331 2.426100 1.017879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.054690 0.000000 3 C 2.563321 1.483775 0.000000 4 C 1.482212 2.578811 1.450536 0.000000 5 H 1.073336 3.042023 2.915872 2.220435 0.000000 6 H 2.866418 1.073066 2.217365 2.855790 2.814197 7 C 4.238127 1.511957 2.557322 3.779664 3.937965 8 H 4.157658 2.144150 2.918064 3.887258 3.637674 9 H 4.922726 2.147102 3.466462 4.644565 4.549798 10 C 5.204925 2.508630 2.948888 4.347039 5.085524 11 H 6.069223 3.446698 3.946952 5.289144 5.819718 12 H 5.678846 2.794962 3.299259 4.749769 5.691790 13 C 4.864884 2.907987 2.514783 3.732426 4.919015 14 H 5.846109 3.912021 3.450986 4.612181 5.961895 15 H 4.713335 3.246809 2.779389 3.729552 4.622093 16 C 3.953747 2.518126 1.514285 2.602415 4.322122 17 H 4.152856 3.446866 2.158317 2.706027 4.634707 18 H 4.583218 2.845571 2.138202 3.242875 5.050218 19 C 2.561784 3.951949 2.586402 1.520902 3.449717 20 H 3.235108 4.405514 2.959985 2.160067 3.925675 21 H 3.322276 4.130211 2.782500 2.138004 4.264127 22 C 2.778438 5.071714 3.892754 2.537402 3.726387 23 H 3.847974 5.945864 4.686618 3.450903 4.809281 24 H 2.864906 5.463740 4.331456 2.927074 3.596379 25 C 2.517013 4.967107 4.136377 2.826326 3.506381 26 H 2.914373 4.735975 3.969825 2.915210 3.951442 27 H 3.434245 6.010303 5.219597 3.894477 4.326760 28 C 1.511735 4.308565 3.828925 2.596370 2.248028 29 H 2.132841 5.119403 4.646692 3.359141 2.522270 30 H 2.155073 4.410188 4.244379 3.257580 2.690604 6 7 8 9 10 6 H 0.000000 7 C 2.246530 0.000000 8 H 2.763410 1.090229 0.000000 9 H 2.483661 1.084343 1.753004 0.000000 10 C 3.471504 1.546191 2.156779 2.172972 0.000000 11 H 4.342301 2.169856 2.448668 2.524341 1.085003 12 H 3.649060 2.160154 3.045529 2.462582 1.085490 13 C 3.980956 2.539025 2.818327 3.479605 1.540321 14 H 4.979835 3.481969 3.791030 4.309375 2.166663 15 H 4.271098 2.777852 2.619573 3.784477 2.159986 16 C 3.470485 3.000426 3.450049 3.957237 2.545498 17 H 4.330203 3.976507 4.257058 4.981200 3.480345 18 H 3.694107 3.396152 4.098068 4.166624 2.787610 19 C 4.292204 5.096251 5.216733 6.019932 5.351515 20 H 4.928419 5.303433 5.297242 6.316626 5.361527 21 H 4.497480 5.324451 5.644540 6.200743 5.397799 22 C 5.149977 6.316309 6.352699 7.168740 6.773589 23 H 6.069620 7.193721 7.286425 8.064641 7.504594 24 H 5.548966 6.578389 6.433182 7.456402 7.107519 25 C 4.727457 6.368632 6.498884 7.046093 7.076294 26 H 4.475103 6.213285 6.524217 6.828191 6.841861 27 H 5.694566 7.415581 7.518204 8.060759 8.157411 28 C 3.892261 5.617146 5.611363 6.198748 6.599025 29 H 4.712635 6.301036 6.130452 6.888796 7.334071 30 H 3.754778 5.754593 5.850531 6.163941 6.857322 11 12 13 14 15 11 H 0.000000 12 H 1.754133 0.000000 13 C 2.167626 2.156538 0.000000 14 H 2.489158 2.489913 1.085219 0.000000 15 H 2.495532 3.049568 1.085679 1.754125 0.000000 16 C 3.488399 2.777831 1.550186 2.168941 2.163933 17 H 4.308536 3.764533 2.169049 2.491174 2.480214 18 H 3.767015 2.578139 2.155430 2.464747 3.046965 19 C 6.288070 5.679036 4.392359 5.030818 4.394849 20 H 6.191545 5.801649 4.174296 4.691116 4.012536 21 H 6.391183 5.525661 4.449821 4.949932 4.693428 22 C 7.707077 7.113058 5.892500 6.564958 5.806164 23 H 8.449190 7.772428 6.515277 7.061093 6.485358 24 H 7.957515 7.588374 6.197362 6.904183 5.920083 25 C 8.061929 7.316199 6.494581 7.281763 6.519028 26 H 7.881748 6.923312 6.342834 7.081759 6.547869 27 H 9.139790 8.389643 7.568317 8.341373 7.566771 28 C 7.510173 6.957741 6.250000 7.184233 6.162680 29 H 8.175684 7.796975 6.943350 7.889091 6.708892 30 H 7.779604 7.114963 6.727059 7.689903 6.743105 16 17 18 19 20 16 C 0.000000 17 H 1.081787 0.000000 18 H 1.088931 1.753403 0.000000 19 C 3.076370 2.639637 3.606647 0.000000 20 H 3.070912 2.347003 3.766891 1.087569 0.000000 21 H 2.963943 2.519042 3.172716 1.087131 1.749139 22 C 4.602317 4.174784 5.084521 1.546343 2.169162 23 H 5.161912 4.585190 5.531280 2.162297 2.574798 24 H 5.089070 4.629206 5.738752 2.171606 2.414867 25 C 5.167677 5.028273 5.501112 2.526291 3.456870 26 H 4.918184 4.871881 5.040962 2.667899 3.719457 27 H 6.233614 6.041293 6.543201 3.470711 4.306805 28 C 5.158110 5.246291 5.631579 3.071158 3.919084 29 H 5.957627 5.967326 6.539612 3.713421 4.383331 30 H 5.649996 5.897015 5.989084 3.914683 4.848076 21 22 23 24 25 21 H 0.000000 22 C 2.155742 0.000000 23 H 2.379939 1.084200 0.000000 24 H 3.037840 1.085323 1.751686 0.000000 25 C 2.894176 1.540048 2.176633 2.154566 0.000000 26 H 2.634297 2.155177 2.569519 3.040384 1.085377 27 H 3.790793 2.177211 2.455118 2.568471 1.084009 28 C 3.702309 2.516091 3.463053 2.656779 1.545989 29 H 4.491226 2.896256 3.793657 2.636548 2.158293 30 H 4.366680 3.451497 4.307710 3.713462 2.175752 26 27 28 29 30 26 H 0.000000 27 H 1.752479 0.000000 28 C 2.171256 2.167870 0.000000 29 H 3.038137 2.384247 1.087352 0.000000 30 H 2.417930 2.597116 1.088348 1.746953 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 RotChk: IX=2 Diff= 8.06D-04 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 -1.425782 1.137277 -0.581703 2 6 0 1.422825 1.203867 0.519267 3 6 0 0.691971 -0.055272 0.232891 4 6 0 -0.704016 -0.086691 -0.159908 5 1 0 -0.961405 1.821177 -1.266309 6 1 0 0.876931 2.066350 0.850318 7 6 0 2.780633 1.376770 -0.122974 8 1 0 2.665645 1.553310 -1.192652 9 1 0 3.291765 2.236788 0.295251 10 6 0 3.632502 0.101894 0.076314 11 1 0 4.568827 0.195883 -0.463772 12 1 0 3.866371 -0.007364 1.130665 13 6 0 2.866820 -1.145114 -0.404613 14 1 0 3.476528 -2.031983 -0.265262 15 1 0 2.653689 -1.052031 -1.465089 16 6 0 1.532871 -1.307317 0.368269 17 1 0 1.004441 -2.178690 0.005315 18 1 0 1.765653 -1.473891 1.418905 19 6 0 -1.508256 -1.375718 -0.090991 20 1 0 -1.177314 -2.076784 -0.853744 21 1 0 -1.337244 -1.848268 0.873014 22 6 0 -3.023549 -1.111431 -0.249780 23 1 0 -3.576089 -1.985008 0.077409 24 1 0 -3.262924 -0.942182 -1.294759 25 6 0 -3.426736 0.130701 0.566489 26 1 0 -3.042439 0.032304 1.576774 27 1 0 -4.505251 0.219287 0.629991 28 6 0 -2.836450 1.393359 -0.102347 29 1 0 -3.459054 1.664565 -0.951551 30 1 0 -2.865122 2.232589 0.590018 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1503518 0.5038854 0.4318893 Leave Link 202 at Fri Mar 23 10:40:56 2018, MaxMem= 31457280000 cpu: 0.2 elap: 0.0 (Enter /apps/gaussian/g16-a03/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 144 symmetry adapted cartesian basis functions of A symmetry. There are 144 symmetry adapted basis functions of A symmetry. 144 basis functions, 234 primitive gaussians, 144 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 694.1813154442 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Fri Mar 23 10:40:56 2018, MaxMem= 31457280000 cpu: 1.2 elap: 0.1 (Enter /apps/gaussian/g16-a03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 6.08D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Leave Link 302 at Fri Mar 23 10:40:56 2018, MaxMem= 31457280000 cpu: 2.8 elap: 0.1 (Enter /apps/gaussian/g16-a03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 23 10:40:56 2018, MaxMem= 31457280000 cpu: 0.7 elap: 0.1 (Enter /apps/gaussian/g16-a03/l401.exe) Initial guess from the checkpoint file: "CAS_S1_opt.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000100 -0.000051 0.000096 Ang= 0.02 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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. Harris En= -463.184259294538 Leave Link 401 at Fri Mar 23 10:40:56 2018, MaxMem= 31457280000 cpu: 8.5 elap: 0.4 (Enter /apps/gaussian/g16-a03/l405.exe) Truncation Level= 99999 a= 2 b= 0 c= 2 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 4 no. active ELECTRONS (N)= 4 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 BOTTOM WEIGHT= 6 TOP WEIGHT= 14 Configuration 1 Symmetry 1 1100 Configuration 2 Symmetry 1 1ab0 Configuration 3 Symmetry 1 1010 Configuration 4 Symmetry 1 a1b0 Configuration 5 Symmetry 1 1a0b Configuration 6 Symmetry 1 ab10 Configuration 7 Symmetry 1 10ab Configuration 8 Symmetry 1 a10b Configuration 9 Symmetry 1 0110 Configuration 10 Symmetry 1 abab Configuration 11 Symmetry 1 1001 Configuration 12 Symmetry 1 aabb Configuration 13 Symmetry 1 01ab Configuration 14 Symmetry 1 ab01 Configuration 15 Symmetry 1 a01b Configuration 16 Symmetry 1 0101 Configuration 17 Symmetry 1 0a1b Configuration 18 Symmetry 1 a0b1 Configuration 19 Symmetry 1 0ab1 Configuration 20 Symmetry 1 0011 NO OF BASIS FUNCTIONS = 20 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 20 TERTIARY SPACE = 20 NO. OF ORBITALS = 4 NO. OF ELECTRONS = 4 NO. OF WEIGHTS = 9 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 3693 LenMCI= 1527. Leave Link 405 at Fri Mar 23 10:41:20 2018, MaxMem= 31457280000 cpu: 578.7 elap: 24.1 (Enter /apps/gaussian/g16-a03/l510.exe) Enter MCSCF program. NBasis= 144 NCore= 43 NVal= 4 NVirt= 97 IFrame=0 Acc= 1.00D-08. Memory needed for Incore Integrals: 60912900 Integrals KEPT IN MEMORY IBUJAK length= 229680 Integral file not found: evaluate integrals FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 2ND ORD PT ENERGY CV -0.000009 CU -0.000047 UV -0.000015 TOTAL -462.167592 ITN= 1 MaxIt= 64 E= -462.1675210283 DE=-4.62D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -462.1676140224 DE=-9.30D-05 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -462.1676254315 DE=-1.14D-05 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -462.1676278400 DE=-2.41D-06 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -462.1676285489 DE=-7.09D-07 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -462.1676287965 DE=-2.48D-07 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -462.1676288901 DE=-9.35D-08 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -462.1676289267 DE=-3.66D-08 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -462.1676289413 DE=-1.46D-08 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -462.1676289472 DE=-5.88D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -462.2818476 ( 1) 0.7915868 ( 3)-0.3710153 ( 4)-0.3199828 ( 10)-0.2266177 ( 2)-0.1875436 ( 16)-0.1296204 ( 12) 0.1005907 ( 17)-0.0718119 ( 20) 0.0685831 ( 5)-0.0672009 ( 18)-0.0436934 ( 19) 0.0334589 ( 11)-0.0266131 ( 7) 0.0255624 ( 6) 0.0234940 ( 13)-0.0191686 ( 9) 0.0134283 ( 15) 0.0055354 ( 14) 0.0018801 ( 8)-0.0001199 ( ( 2) EIGENVALUE -462.1676289 3.1080 eV ( 4) 0.6161347 ( 3)-0.4734995 ( 5)-0.3902372 ( 10) 0.3407935 ( 18) 0.1840066 ( 11) 0.1763418 ( 2)-0.1195415 ( 16)-0.1147737 ( 9) 0.0979036 ( 6)-0.0919695 ( 17)-0.0872949 ( 20) 0.0544585 ( 1) 0.0482045 ( 7) 0.0360166 ( 19) 0.0359591 ( 14) 0.0281469 ( 15)-0.0258003 ( 12)-0.0139448 ( 8) 0.0116237 ( 13) 0.0013759 ( Final one electron symbolic density matrix: 1 2 3 4 1 0.139086D+01 2 0.643943D-05 0.111076D+01 3 -0.381927D-05 -0.739878D-05 0.105369D+01 4 -0.169847D-05 0.186795D-06 -0.679052D-05 0.444698D+00 MCSCF converged. Leave Link 510 at Fri Mar 23 10:42:09 2018, MaxMem= 31457280000 cpu: 1075.0 elap: 44.8 (Enter /apps/gaussian/g16-a03/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. Leave Link 701 at Fri Mar 23 10:42:12 2018, MaxMem= 31457280000 cpu: 2.8 elap: 0.1 (Enter /apps/gaussian/g16-a03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 23 10:42:13 2018, MaxMem= 31457280000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-a03/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 300000000 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 300000000 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Mar 23 10:42:13 2018, MaxMem= 31457280000 cpu: 11.7 elap: 0.5 (Enter /apps/gaussian/g16-a03/l716.exe) Dipole =-7.17134783D-02-8.23412494D-02-7.97502101D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000150315 -0.000220906 0.000030478 2 6 0.000162884 0.000323854 -0.000204736 3 6 -0.000110705 -0.000322670 0.000184842 4 6 -0.000107734 0.000202645 -0.000264593 5 1 -0.000033413 0.000061135 0.000014306 6 1 0.000008300 -0.000040983 0.000131153 7 6 -0.000044097 -0.000021956 0.000072270 8 1 0.000003098 -0.000007876 -0.000001275 9 1 0.000012293 0.000013501 -0.000010676 10 6 0.000020885 0.000001914 0.000002756 11 1 -0.000004185 0.000004548 -0.000001964 12 1 0.000000746 0.000000442 -0.000001533 13 6 -0.000020780 -0.000016582 0.000010165 14 1 0.000002740 -0.000003843 -0.000001619 15 1 0.000000542 0.000000857 0.000001782 16 6 0.000003053 0.000029886 -0.000040377 17 1 -0.000006727 -0.000015256 0.000003606 18 1 0.000007023 0.000000024 -0.000002065 19 6 -0.000001476 -0.000067885 0.000098078 20 1 -0.000001163 0.000018872 -0.000009312 21 1 0.000002454 0.000002492 -0.000013256 22 6 0.000003195 0.000004528 -0.000019661 23 1 0.000009940 -0.000003945 0.000005482 24 1 -0.000004888 -0.000006345 -0.000001786 25 6 0.000015255 0.000016703 0.000018882 26 1 -0.000002903 0.000002428 0.000005709 27 1 0.000004767 0.000007136 -0.000010923 28 6 -0.000071790 0.000044283 0.000025646 29 1 -0.000008115 -0.000006706 -0.000006539 30 1 0.000010486 -0.000000296 -0.000014841 ------------------------------------------------------------------- Cartesian Forces: Max 0.000323854 RMS 0.000080285 Leave Link 716 at Fri Mar 23 10:42:13 2018, MaxMem= 31457280000 cpu: 0.5 elap: 0.0 (Enter /apps/gaussian/g16-a03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000274160 RMS 0.000029494 Search for a local minimum. Step number 25 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .29494D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 23 24 25 DE= -2.35D-06 DEPred=-1.27D-06 R= 1.84D+00 TightC=F SS= 1.41D+00 RLast= 5.53D-02 DXNew= 5.0454D+00 1.6588D-01 Trust test= 1.84D+00 RLast= 5.53D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 Eigenvalues --- 0.00030 0.00156 0.00314 0.00385 0.00452 Eigenvalues --- 0.00563 0.00628 0.00843 0.01250 0.01376 Eigenvalues --- 0.01769 0.02832 0.03007 0.03081 0.03487 Eigenvalues --- 0.04222 0.04427 0.04633 0.04874 0.04892 Eigenvalues --- 0.05017 0.05268 0.05358 0.05758 0.05971 Eigenvalues --- 0.06147 0.06421 0.07170 0.07435 0.07763 Eigenvalues --- 0.07939 0.08130 0.08312 0.08516 0.08949 Eigenvalues --- 0.09033 0.09129 0.09259 0.09526 0.11176 Eigenvalues --- 0.11708 0.11991 0.12086 0.13313 0.16205 Eigenvalues --- 0.16672 0.17351 0.18347 0.19107 0.22642 Eigenvalues --- 0.22874 0.23275 0.23695 0.25036 0.25557 Eigenvalues --- 0.26860 0.27663 0.28114 0.28589 0.29791 Eigenvalues --- 0.30456 0.30685 0.32012 0.35050 0.35242 Eigenvalues --- 0.35308 0.35340 0.35417 0.35450 0.35466 Eigenvalues --- 0.35502 0.35529 0.35623 0.35644 0.35808 Eigenvalues --- 0.35812 0.35938 0.36041 0.36319 0.36789 Eigenvalues --- 0.37254 0.42186 0.55803 0.59340 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-3.46929062D-06. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -2.35D-06 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.6007497936D-02 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 5.84D-09 Info= 0 Equed=N FErr= 3.37D-09 BErr= 8.25D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 6.68D-09 Info= 0 Equed=N FErr= 2.86D-09 BErr= 7.76D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 8.50D-09 Info= 0 Equed=N FErr= 2.07D-09 BErr= 6.48D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 9.67D-09 Info= 0 Equed=N FErr= 1.68D-09 BErr= 9.64D-17 DIIS inversion failure, remove point 7. InvSVX: RCond= 1.18D-08 Info= 0 Equed=N FErr= 7.47D-10 BErr= 2.51D-17 DIIS inversion failure, remove point 6. InvSVX: RCond= 1.48D-08 Info= 0 Equed=N FErr= 5.25D-10 BErr= 6.35D-17 DIIS inversion failure, remove point 5. InvSVX: RCond= 6.09D-08 Info= 0 Equed=N FErr= 1.68D-10 BErr= 6.70D-17 DIIS inversion failure, remove point 4. InvSVX: RCond= 4.89D-07 Info= 0 Equed=N FErr= 8.35D-12 BErr= 2.57D-17 RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.33611 -1.16569 -0.17042 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00853482 RMS(Int)= 0.00005581 Iteration 2 RMS(Cart)= 0.00011148 RMS(Int)= 0.00004469 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004469 ITry= 1 IFail=0 DXMaxC= 4.14D-02 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80098 -0.00014 -0.00018 -0.00019 -0.00034 2.80063 R2 2.02831 0.00001 -0.00037 0.00001 -0.00036 2.02795 R3 2.85677 0.00006 -0.00040 0.00006 -0.00031 2.85646 R4 2.80393 0.00027 -0.00024 0.00026 0.00002 2.80395 R5 2.02780 0.00001 0.00019 -0.00006 0.00013 2.02794 R6 2.85718 -0.00005 0.00061 -0.00020 0.00041 2.85760 R7 2.74112 0.00006 -0.00042 -0.00010 -0.00052 2.74060 R8 2.86158 -0.00002 0.00009 0.00002 0.00011 2.86169 R9 2.87409 0.00003 -0.00008 0.00007 -0.00000 2.87409 R10 2.06023 -0.00000 -0.00000 -0.00001 -0.00001 2.06022 R11 2.04911 0.00001 0.00001 -0.00000 0.00000 2.04911 R12 2.92188 0.00002 -0.00005 0.00007 0.00001 2.92189 R13 2.05036 -0.00000 -0.00001 0.00001 -0.00000 2.05036 R14 2.05128 -0.00000 0.00002 -0.00001 0.00001 2.05129 R15 2.91078 0.00003 0.00012 0.00005 0.00017 2.91095 R16 2.05077 0.00000 -0.00001 0.00000 -0.00001 2.05076 R17 2.05164 -0.00000 0.00000 0.00000 0.00000 2.05164 R18 2.92943 -0.00001 0.00017 -0.00006 0.00011 2.92953 R19 2.04428 0.00001 0.00005 0.00002 0.00007 2.04435 R20 2.05778 -0.00000 -0.00015 0.00001 -0.00014 2.05764 R21 2.05521 -0.00001 0.00005 -0.00001 0.00004 2.05525 R22 2.05438 -0.00001 -0.00004 -0.00002 -0.00006 2.05432 R23 2.92216 -0.00000 0.00032 0.00006 0.00035 2.92251 R24 2.04884 -0.00000 0.00004 0.00000 0.00004 2.04888 R25 2.05096 0.00000 -0.00009 -0.00000 -0.00009 2.05087 R26 2.91027 0.00002 0.00026 -0.00003 0.00021 2.91047 R27 2.05106 0.00000 -0.00002 -0.00001 -0.00003 2.05104 R28 2.04848 -0.00001 0.00000 0.00000 0.00000 2.04848 R29 2.92150 -0.00002 0.00095 -0.00003 0.00091 2.92241 R30 2.05480 0.00001 -0.00015 0.00003 -0.00013 2.05467 R31 2.05668 -0.00001 0.00017 -0.00002 0.00016 2.05684 A1 2.09092 0.00006 0.00143 0.00007 0.00113 2.09205 A2 2.09907 0.00002 -0.00185 0.00021 -0.00192 2.09716 A3 2.09213 -0.00007 0.00236 -0.00021 0.00178 2.09391 A4 2.08408 -0.00001 -0.00074 0.00041 -0.00034 2.08373 A5 2.04587 -0.00002 -0.00093 0.00028 -0.00065 2.04522 A6 2.08977 0.00006 -0.00118 0.00087 -0.00032 2.08945 A7 2.14681 -0.00001 0.00047 -0.00004 0.00040 2.14721 A8 1.99420 -0.00001 0.00011 -0.00002 0.00008 1.99428 A9 2.14210 0.00002 -0.00066 0.00005 -0.00064 2.14146 A10 2.12682 0.00005 0.00196 0.00001 0.00195 2.12877 A11 2.04348 0.00003 -0.00283 0.00012 -0.00268 2.04079 A12 2.11180 -0.00007 0.00071 -0.00019 0.00049 2.11229 A13 1.91832 -0.00000 -0.00019 0.00007 -0.00012 1.91820 A14 1.92856 0.00001 -0.00001 0.00012 0.00012 1.92868 A15 1.92382 0.00001 -0.00014 -0.00005 -0.00019 1.92363 A16 1.87519 -0.00000 0.00005 -0.00000 0.00005 1.87524 A17 1.89450 -0.00001 0.00032 -0.00015 0.00017 1.89468 A18 1.92254 -0.00000 -0.00003 0.00001 -0.00003 1.92251 A19 1.91757 -0.00001 -0.00002 -0.00005 -0.00006 1.91751 A20 1.90380 -0.00001 -0.00010 0.00002 -0.00009 1.90372 A21 1.93200 0.00003 0.00036 0.00002 0.00038 1.93238 A22 1.88209 0.00000 -0.00010 0.00002 -0.00008 1.88200 A23 1.92164 -0.00001 -0.00007 -0.00004 -0.00011 1.92153 A24 1.90591 -0.00001 -0.00009 0.00004 -0.00005 1.90586 A25 1.92009 -0.00001 -0.00006 -0.00006 -0.00012 1.91997 A26 1.91044 -0.00000 0.00012 -0.00001 0.00012 1.91055 A27 1.93563 0.00002 -0.00031 0.00016 -0.00015 1.93548 A28 1.88156 0.00000 0.00002 -0.00001 0.00001 1.88157 A29 1.91126 -0.00000 0.00031 -0.00011 0.00019 1.91146 A30 1.90397 -0.00001 -0.00006 0.00002 -0.00004 1.90393 A31 1.92491 -0.00000 -0.00076 0.00008 -0.00068 1.92424 A32 1.94416 0.00000 -0.00013 -0.00006 -0.00019 1.94397 A33 1.90863 0.00001 0.00023 0.00004 0.00027 1.90891 A34 1.91489 0.00000 0.00036 -0.00006 0.00030 1.91519 A35 1.88925 -0.00001 0.00005 0.00001 0.00005 1.88930 A36 1.88065 -0.00000 0.00028 -0.00001 0.00027 1.88093 A37 1.93227 -0.00000 0.00038 -0.00005 0.00033 1.93260 A38 1.90224 0.00001 0.00030 -0.00009 0.00023 1.90246 A39 1.94837 -0.00002 -0.00138 0.00012 -0.00129 1.94708 A40 1.86904 0.00000 0.00019 0.00002 0.00021 1.86925 A41 1.91382 0.00001 0.00015 -0.00007 0.00009 1.91391 A42 1.89599 0.00001 0.00043 0.00006 0.00050 1.89649 A43 1.90784 -0.00000 0.00030 -0.00004 0.00028 1.90812 A44 1.91947 -0.00000 -0.00019 0.00005 -0.00013 1.91934 A45 1.91768 -0.00000 -0.00035 0.00015 -0.00026 1.91742 A46 1.87948 0.00000 0.00011 -0.00000 0.00010 1.87958 A47 1.93531 0.00000 -0.00014 -0.00009 -0.00021 1.93510 A48 1.90372 0.00000 0.00028 -0.00007 0.00023 1.90395 A49 1.90450 0.00000 -0.00049 0.00000 -0.00048 1.90402 A50 1.93632 0.00000 0.00001 -0.00009 -0.00008 1.93624 A51 1.90654 0.00000 0.00096 0.00003 0.00097 1.90751 A52 1.88090 0.00000 -0.00025 -0.00000 -0.00025 1.88064 A53 1.91936 -0.00000 -0.00038 0.00009 -0.00030 1.91907 A54 1.91610 -0.00000 0.00013 -0.00003 0.00011 1.91621 A55 1.93384 -0.00002 -0.00109 0.00010 -0.00097 1.93287 A56 1.90595 0.00001 -0.00023 -0.00006 -0.00029 1.90566 A57 1.93577 -0.00000 0.00108 -0.00007 0.00101 1.93678 A58 1.89965 0.00001 0.00081 -0.00003 0.00078 1.90043 A59 1.92251 0.00001 -0.00058 0.00006 -0.00053 1.92198 A60 1.86442 -0.00000 0.00006 -0.00001 0.00005 1.86447 D1 0.78806 0.00002 -0.01300 -0.00128 -0.01426 0.77380 D2 -2.40332 -0.00001 -0.01685 -0.00259 -0.01942 -2.42274 D3 -2.40312 0.00002 0.02242 0.00031 0.02272 -2.38040 D4 0.68868 -0.00001 0.01856 -0.00101 0.01756 0.70624 D5 -0.20416 0.00001 -0.01960 0.00088 -0.01872 -0.22288 D6 -2.29641 0.00001 -0.01977 0.00089 -0.01889 -2.31530 D7 1.93667 0.00001 -0.02034 0.00097 -0.01937 1.91730 D8 2.88781 0.00002 0.01580 0.00247 0.01828 2.90609 D9 0.79556 0.00001 0.01562 0.00248 0.01811 0.81367 D10 -1.25454 0.00001 0.01505 0.00256 0.01763 -1.23691 D11 0.45545 0.00008 0.00371 0.00431 0.00803 0.46348 D12 -2.69913 0.00006 -0.00621 0.00424 -0.00197 -2.70110 D13 -2.31029 0.00001 0.01213 -0.00034 0.01180 -2.29849 D14 0.81831 -0.00001 0.00221 -0.00041 0.00180 0.82011 D15 1.25499 0.00002 -0.00049 0.00004 -0.00045 1.25454 D16 -2.96161 0.00002 -0.00054 0.00016 -0.00038 -2.96199 D17 -0.83250 0.00003 -0.00068 0.00021 -0.00047 -0.83297 D18 -1.50948 -0.00003 0.00786 -0.00452 0.00334 -1.50613 D19 0.55712 -0.00003 0.00781 -0.00440 0.00340 0.56052 D20 2.68622 -0.00003 0.00767 -0.00435 0.00332 2.68954 D21 0.23051 -0.00001 0.00593 -0.00026 0.00567 0.23618 D22 -2.85936 0.00002 0.01002 0.00110 0.01112 -2.84824 D23 -2.89700 0.00002 0.01668 -0.00018 0.01649 -2.88050 D24 0.29631 0.00005 0.02077 0.00118 0.02195 0.31826 D25 -0.85849 0.00002 -0.00232 0.00052 -0.00181 -0.86030 D26 -2.98918 0.00001 -0.00216 0.00058 -0.00159 -2.99077 D27 1.21716 0.00001 -0.00259 0.00060 -0.00199 1.21518 D28 2.27015 -0.00001 -0.01221 0.00045 -0.01176 2.25839 D29 0.13946 -0.00001 -0.01205 0.00051 -0.01154 0.12792 D30 -1.93738 -0.00002 -0.01247 0.00053 -0.01194 -1.94932 D31 1.96504 0.00000 -0.00706 0.00033 -0.00675 1.95830 D32 -2.26672 0.00001 -0.00642 0.00028 -0.00615 -2.27288 D33 -0.17236 0.00001 -0.00655 0.00037 -0.00619 -0.17855 D34 -1.22589 -0.00002 -0.01084 -0.00097 -0.01181 -1.23770 D35 0.82553 -0.00002 -0.01020 -0.00102 -0.01122 0.81431 D36 2.91990 -0.00002 -0.01033 -0.00093 -0.01126 2.90864 D37 3.05068 -0.00000 0.00008 -0.00020 -0.00012 3.05056 D38 -1.17288 -0.00001 -0.00011 -0.00020 -0.00031 -1.17318 D39 0.92461 -0.00000 -0.00006 -0.00013 -0.00019 0.92442 D40 0.94881 0.00000 0.00019 -0.00016 0.00003 0.94884 D41 3.00845 -0.00000 0.00000 -0.00016 -0.00016 3.00829 D42 -1.17725 0.00000 0.00005 -0.00009 -0.00004 -1.17729 D43 -1.09985 0.00001 -0.00004 -0.00008 -0.00012 -1.09996 D44 0.95979 0.00000 -0.00023 -0.00007 -0.00030 0.95948 D45 3.05727 0.00001 -0.00018 -0.00001 -0.00019 3.05709 D46 3.13575 -0.00000 -0.00010 0.00012 0.00002 3.13577 D47 1.07129 0.00000 -0.00015 0.00017 0.00002 1.07131 D48 -1.03033 -0.00000 0.00004 0.00004 0.00009 -1.03024 D49 1.01207 -0.00000 -0.00027 0.00019 -0.00008 1.01199 D50 -1.05238 0.00000 -0.00033 0.00024 -0.00008 -1.05247 D51 3.12918 0.00000 -0.00013 0.00012 -0.00001 3.12916 D52 -1.05121 0.00000 -0.00006 0.00017 0.00012 -1.05110 D53 -3.11567 0.00000 -0.00011 0.00022 0.00011 -3.11556 D54 1.06589 0.00000 0.00008 0.00010 0.00018 1.06607 D55 0.97853 0.00000 0.00072 -0.00021 0.00052 0.97904 D56 3.12640 0.00000 0.00029 -0.00027 0.00003 3.12642 D57 -1.10891 0.00000 0.00086 -0.00031 0.00055 -1.10836 D58 3.10082 0.00000 0.00065 -0.00025 0.00040 3.10121 D59 -1.03450 0.00001 0.00022 -0.00031 -0.00009 -1.03459 D60 1.01338 0.00000 0.00079 -0.00035 0.00043 1.01382 D61 -1.12693 -0.00000 0.00081 -0.00032 0.00049 -1.12644 D62 1.02094 0.00000 0.00038 -0.00037 0.00001 1.02094 D63 3.06882 -0.00000 0.00095 -0.00042 0.00053 3.06935 D64 -2.86592 -0.00001 -0.00081 0.00022 -0.00059 -2.86651 D65 1.35727 -0.00000 -0.00101 0.00023 -0.00080 1.35648 D66 -0.73847 -0.00001 -0.00102 0.00019 -0.00084 -0.73931 D67 1.26933 0.00001 -0.00045 0.00025 -0.00019 1.26913 D68 -0.79066 0.00001 -0.00065 0.00025 -0.00040 -0.79106 D69 -2.88641 0.00001 -0.00065 0.00021 -0.00044 -2.88685 D70 -0.76789 -0.00000 -0.00101 0.00023 -0.00078 -0.76867 D71 -2.82788 0.00000 -0.00121 0.00023 -0.00099 -2.82887 D72 1.35956 -0.00000 -0.00122 0.00019 -0.00103 1.35853 D73 -0.87526 -0.00000 -0.00026 -0.00046 -0.00072 -0.87598 D74 -2.94499 -0.00001 0.00035 -0.00040 -0.00006 -2.94505 D75 1.22358 -0.00000 -0.00044 -0.00033 -0.00079 1.22279 D76 1.23574 -0.00000 -0.00021 -0.00046 -0.00068 1.23506 D77 -0.83399 -0.00001 0.00040 -0.00041 -0.00002 -0.83401 D78 -2.94861 -0.00001 -0.00040 -0.00034 -0.00075 -2.94936 D79 -2.98054 -0.00000 0.00002 -0.00056 -0.00054 -2.98108 D80 1.23291 -0.00001 0.00062 -0.00051 0.00012 1.23303 D81 -0.88170 -0.00000 -0.00017 -0.00043 -0.00061 -0.88232 D82 -0.71581 -0.00000 0.01083 -0.00027 0.01056 -0.70525 D83 1.38021 -0.00000 0.01039 -0.00030 0.01010 1.39031 D84 -2.86433 0.00001 0.01061 -0.00029 0.01032 -2.85401 D85 1.37388 -0.00000 0.01059 -0.00020 0.01039 1.38427 D86 -2.81329 0.00000 0.01015 -0.00022 0.00992 -2.80336 D87 -0.77463 0.00001 0.01036 -0.00022 0.01014 -0.76449 D88 -2.84267 -0.00000 0.01013 -0.00016 0.00997 -2.83270 D89 -0.74665 -0.00000 0.00969 -0.00019 0.00950 -0.73715 D90 1.29200 0.00001 0.00990 -0.00018 0.00972 1.30172 Item Value Threshold Converged? Maximum Force 0.000274 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.041354 0.001800 NO RMS Displacement 0.008593 0.001200 NO Predicted change in Energy=-1.703621D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Mar 23 10:42:13 2018, MaxMem= 31457280000 cpu: 1.1 elap: 0.1 (Enter /apps/gaussian/g16-a03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.352667 1.240940 -0.321301 2 6 0 1.569026 1.039592 0.558444 3 6 0 0.713441 -0.144878 0.300309 4 6 0 -0.706003 -0.048416 0.019001 5 1 0 -0.881477 1.907690 -1.017766 6 1 0 1.126856 1.931226 0.959815 7 6 0 2.875833 1.125761 -0.197536 8 1 0 2.683492 1.350518 -1.246858 9 1 0 3.491774 1.925464 0.198563 10 6 0 3.631672 -0.220460 -0.113179 11 1 0 4.522103 -0.182764 -0.732003 12 1 0 3.946361 -0.386959 0.912272 13 6 0 2.725421 -1.383160 -0.560051 14 1 0 3.268689 -2.320808 -0.501990 15 1 0 2.429432 -1.234433 -1.593963 16 6 0 1.454768 -1.465141 0.324242 17 1 0 0.825433 -2.277043 -0.015015 18 1 0 1.763175 -1.687747 1.344509 19 6 0 -1.612308 -1.264379 0.133826 20 1 0 -1.412722 -1.970457 -0.668963 21 1 0 -1.401229 -1.776107 1.069436 22 6 0 -3.105918 -0.863731 0.114968 23 1 0 -3.704705 -1.694051 0.472126 24 1 0 -3.418181 -0.644940 -0.901122 25 6 0 -3.323570 0.385683 0.988854 26 1 0 -2.864370 0.224721 1.959026 27 1 0 -4.380212 0.566936 1.149280 28 6 0 -2.681166 1.610879 0.297637 29 1 0 -3.351252 1.967200 -0.480959 30 1 0 -2.565448 2.425075 1.010642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.057905 0.000000 3 C 2.564311 1.483788 0.000000 4 C 1.482032 2.578860 1.450262 0.000000 5 H 1.073145 3.040230 2.914467 2.220817 0.000000 6 H 2.875028 1.073137 2.217220 2.857181 2.818649 7 C 4.231879 1.512176 2.557012 3.775596 3.924483 8 H 4.142372 2.144254 2.917368 3.879187 3.615512 9 H 4.920106 2.147380 3.466381 4.642173 4.539284 10 C 5.198331 2.508649 2.948348 4.343097 5.071076 11 H 6.058756 3.446747 3.946265 5.283478 5.800890 12 H 5.679036 2.794989 3.299223 4.749424 5.683175 13 C 4.855276 2.908266 2.514284 3.727132 4.903969 14 H 5.837433 3.912245 3.450745 4.607967 5.947276 15 H 4.695893 3.247206 2.778493 3.720113 4.600767 16 C 3.952378 2.518252 1.514343 2.601771 4.316830 17 H 4.148992 3.447007 2.158263 2.704298 4.629367 18 H 4.589183 2.844991 2.138397 3.246725 5.049921 19 C 2.559527 3.950883 2.586525 1.520902 3.452869 20 H 3.230719 4.411093 2.965265 2.160321 3.929874 21 H 3.322511 4.124523 2.779262 2.138147 4.265785 22 C 2.773781 5.066993 3.890837 2.536443 3.729880 23 H 3.843929 5.940749 4.685027 3.450458 4.812790 24 H 2.856411 5.462620 4.331721 2.925471 3.600611 25 C 2.516432 4.954831 4.129534 2.825016 3.508112 26 H 2.918534 4.720239 3.960894 2.914937 3.952916 27 H 3.432625 5.997160 5.212747 3.893071 4.328378 28 C 1.511571 4.296338 3.821786 2.594642 2.248836 29 H 2.132437 5.113702 4.646825 3.363036 2.528140 30 H 2.155710 4.383825 4.226150 3.249469 2.686613 6 7 8 9 10 6 H 0.000000 7 C 2.246588 0.000000 8 H 2.762199 1.090223 0.000000 9 H 2.484427 1.084345 1.753033 0.000000 10 C 3.472056 1.546195 2.156906 2.172957 0.000000 11 H 4.342684 2.169814 2.448779 2.524312 1.085002 12 H 3.650459 2.160099 3.045572 2.462383 1.085496 13 C 3.981276 2.539434 2.818946 3.479912 1.540409 14 H 4.980372 3.482221 3.791558 4.309450 2.166655 15 H 4.270818 2.778452 2.620496 3.785059 2.160149 16 C 3.470848 3.000742 3.450515 3.957448 2.545483 17 H 4.330205 3.977000 4.257819 4.981572 3.480539 18 H 3.694571 3.395842 4.097953 4.166118 2.787305 19 C 4.289192 5.095683 5.215158 6.019215 5.352580 20 H 4.932088 5.310415 5.304885 6.323360 5.368174 21 H 4.488602 5.321590 5.641449 6.196896 5.398955 22 C 5.142172 6.311663 6.346239 7.163529 6.772074 23 H 6.060071 7.190499 7.282402 8.060090 7.505764 24 H 5.545906 6.576095 6.428982 7.454111 7.106439 25 C 4.711246 6.355143 6.481830 7.031672 7.068047 26 H 4.454264 6.197788 6.505682 6.811192 6.833066 27 H 5.676705 7.401107 7.500093 8.044726 8.148870 28 C 3.878418 5.600069 5.588632 6.181745 6.585932 29 H 4.704314 6.290066 6.114330 6.876809 7.326824 30 H 3.725531 5.723238 5.813979 6.131804 6.831261 11 12 13 14 15 11 H 0.000000 12 H 1.754085 0.000000 13 C 2.167622 2.156582 0.000000 14 H 2.489013 2.489808 1.085216 0.000000 15 H 2.495647 3.049672 1.085681 1.754129 0.000000 16 C 3.488365 2.777821 1.550243 2.169131 2.163957 17 H 4.308764 3.764634 2.169342 2.491698 2.480510 18 H 3.766770 2.577824 2.155467 2.465136 3.046968 19 C 6.288923 5.681077 4.394481 5.034325 4.395659 20 H 6.198545 5.807541 4.181029 4.697470 4.019888 21 H 6.392948 5.527309 4.454085 4.957238 4.696922 22 C 7.705049 7.113202 5.893214 6.568053 5.804996 23 H 8.450698 7.774383 6.519859 7.068943 6.489039 24 H 7.955521 7.588902 6.197188 6.905220 5.917949 25 C 8.052271 7.311274 6.489854 7.280493 6.510972 26 H 7.871955 6.917796 6.338517 7.081718 6.540429 27 H 9.129758 8.384384 7.564040 8.340949 7.559204 28 C 7.494291 6.949334 6.239478 7.176234 6.147533 29 H 8.165481 7.793479 6.939533 7.887399 6.701160 30 H 7.750549 7.093720 6.705447 7.671284 6.717499 16 17 18 19 20 16 C 0.000000 17 H 1.081824 0.000000 18 H 1.088859 1.753550 0.000000 19 C 3.079532 2.643903 3.610939 0.000000 20 H 3.076410 2.351803 3.770984 1.087590 0.000000 21 H 2.967951 2.526855 3.177566 1.087100 1.749268 22 C 4.604927 4.179697 5.089091 1.546527 2.169402 23 H 5.166666 4.593402 5.537040 2.162682 2.575204 24 H 5.091157 4.632192 5.742540 2.171636 2.415111 25 C 5.167182 5.031112 5.504596 2.526301 3.457035 26 H 4.917633 4.875480 5.044734 2.667665 3.719196 27 H 6.233540 6.045042 6.546978 3.470757 4.307014 28 C 5.154470 5.244990 5.632854 3.071873 3.920361 29 H 5.960465 5.972888 6.545864 3.720886 4.392993 30 H 5.636228 5.887271 5.980280 3.910160 4.844641 21 22 23 24 25 21 H 0.000000 22 C 2.156248 0.000000 23 H 2.381075 1.084223 0.000000 24 H 3.038213 1.085273 1.751726 0.000000 25 C 2.893998 1.540157 2.176595 2.154796 0.000000 26 H 2.633527 2.154907 2.568798 3.040307 1.085361 27 H 3.790853 2.177254 2.454977 2.568715 1.084011 28 C 3.702106 2.517435 3.464195 2.658747 1.546470 29 H 4.496516 2.903358 3.799745 2.646562 2.159239 30 H 4.359907 3.451172 4.307564 3.715776 2.175855 26 27 28 29 30 26 H 0.000000 27 H 1.752306 0.000000 28 C 2.171454 2.168380 0.000000 29 H 3.037567 2.382682 1.087286 0.000000 30 H 2.414611 2.601013 1.088431 1.747001 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 RotChk: IX=2 Diff= 1.20D-03 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 -1.423033 1.127362 -0.599008 2 6 0 1.418342 1.199869 0.528872 3 6 0 0.690170 -0.059820 0.238049 4 6 0 -0.702756 -0.092761 -0.164358 5 1 0 -0.950795 1.814592 -1.274543 6 1 0 0.870245 2.059915 0.862841 7 6 0 2.773772 1.379192 -0.117137 8 1 0 2.654671 1.560380 -1.185581 9 1 0 3.284257 2.238495 0.303348 10 6 0 3.629285 0.105443 0.073597 11 1 0 4.563559 0.204113 -0.469198 12 1 0 3.867044 -0.007800 1.126663 13 6 0 2.865295 -1.141620 -0.410150 14 1 0 3.477924 -2.027362 -0.276582 15 1 0 2.648316 -1.044682 -1.469502 16 6 0 1.534326 -1.310468 0.366552 17 1 0 1.006654 -2.181657 0.001948 18 1 0 1.770982 -1.480261 1.415731 19 6 0 -1.510860 -1.378888 -0.086973 20 1 0 -1.184421 -2.084970 -0.847063 21 1 0 -1.339369 -1.847116 0.879018 22 6 0 -3.025485 -1.108702 -0.243997 23 1 0 -3.581432 -1.978264 0.088152 24 1 0 -3.266011 -0.942936 -1.289217 25 6 0 -3.421376 0.138756 0.567917 26 1 0 -3.035841 0.042074 1.577880 27 1 0 -4.499356 0.232453 0.633181 28 6 0 -2.826257 1.397039 -0.105972 29 1 0 -3.454011 1.674941 -0.949114 30 1 0 -2.840951 2.235673 0.587685 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1468155 0.5048479 0.4327777 Leave Link 202 at Fri Mar 23 10:42:13 2018, MaxMem= 31457280000 cpu: 0.2 elap: 0.0 (Enter /apps/gaussian/g16-a03/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 144 symmetry adapted cartesian basis functions of A symmetry. There are 144 symmetry adapted basis functions of A symmetry. 144 basis functions, 234 primitive gaussians, 144 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 694.3543288683 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Fri Mar 23 10:42:13 2018, MaxMem= 31457280000 cpu: 1.1 elap: 0.1 (Enter /apps/gaussian/g16-a03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 6.12D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Leave Link 302 at Fri Mar 23 10:42:13 2018, MaxMem= 31457280000 cpu: 3.0 elap: 0.1 (Enter /apps/gaussian/g16-a03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 23 10:42:13 2018, MaxMem= 31457280000 cpu: 0.6 elap: 0.0 (Enter /apps/gaussian/g16-a03/l401.exe) Initial guess from the checkpoint file: "CAS_S1_opt.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000160 -0.000068 0.000157 Ang= 0.03 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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. Harris En= -463.183580089110 Leave Link 401 at Fri Mar 23 10:42:14 2018, MaxMem= 31457280000 cpu: 8.5 elap: 0.4 (Enter /apps/gaussian/g16-a03/l405.exe) Truncation Level= 99999 a= 2 b= 0 c= 2 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 4 no. active ELECTRONS (N)= 4 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 BOTTOM WEIGHT= 6 TOP WEIGHT= 14 Configuration 1 Symmetry 1 1100 Configuration 2 Symmetry 1 1ab0 Configuration 3 Symmetry 1 1010 Configuration 4 Symmetry 1 a1b0 Configuration 5 Symmetry 1 1a0b Configuration 6 Symmetry 1 ab10 Configuration 7 Symmetry 1 10ab Configuration 8 Symmetry 1 a10b Configuration 9 Symmetry 1 0110 Configuration 10 Symmetry 1 abab Configuration 11 Symmetry 1 1001 Configuration 12 Symmetry 1 aabb Configuration 13 Symmetry 1 01ab Configuration 14 Symmetry 1 ab01 Configuration 15 Symmetry 1 a01b Configuration 16 Symmetry 1 0101 Configuration 17 Symmetry 1 0a1b Configuration 18 Symmetry 1 a0b1 Configuration 19 Symmetry 1 0ab1 Configuration 20 Symmetry 1 0011 NO OF BASIS FUNCTIONS = 20 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 20 TERTIARY SPACE = 20 NO. OF ORBITALS = 4 NO. OF ELECTRONS = 4 NO. OF WEIGHTS = 9 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 3693 LenMCI= 1527. Leave Link 405 at Fri Mar 23 10:42:31 2018, MaxMem= 31457280000 cpu: 399.7 elap: 16.7 (Enter /apps/gaussian/g16-a03/l510.exe) Enter MCSCF program. NBasis= 144 NCore= 43 NVal= 4 NVirt= 97 IFrame=0 Acc= 1.00D-08. Memory needed for Incore Integrals: 60912900 Integrals KEPT IN MEMORY IBUJAK length= 229680 Integral file not found: evaluate integrals FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 2ND ORD PT ENERGY CV -0.000020 CU -0.000102 UV -0.000032 TOTAL -462.167552 ITN= 1 MaxIt= 64 E= -462.1673978703 DE=-4.62D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -462.1675993203 DE=-2.01D-04 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -462.1676242755 DE=-2.50D-05 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -462.1676296056 DE=-5.33D-06 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -462.1676311991 DE=-1.59D-06 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -462.1676317624 DE=-5.63D-07 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -462.1676319769 DE=-2.14D-07 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -462.1676320613 DE=-8.44D-08 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -462.1676320950 DE=-3.38D-08 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -462.1676321086 DE=-1.36D-08 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -462.1676321142 DE=-5.53D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -462.2812259 ( 1) 0.7944467 ( 3)-0.3785138 ( 4)-0.3281161 ( 10)-0.2262861 ( 2)-0.1395199 ( 16)-0.1312807 ( 12) 0.0989366 ( 17)-0.0747048 ( 5)-0.0717906 ( 20) 0.0695345 ( 18)-0.0449359 ( 11)-0.0257996 ( 19) 0.0252518 ( 7) 0.0217260 ( 6) 0.0179889 ( 9) 0.0167833 ( 13)-0.0152034 ( 15) 0.0047850 ( 14) 0.0019275 ( 8)-0.0000662 ( ( 2) EIGENVALUE -462.1676321 3.0910 eV ( 4) 0.6211464 ( 3)-0.4776116 ( 5)-0.3877242 ( 10) 0.3431533 ( 18) 0.1863294 ( 11) 0.1745027 ( 16)-0.1163062 ( 2)-0.0938737 ( 9) 0.0927354 ( 17)-0.0853552 ( 6)-0.0721982 ( 1) 0.0592686 ( 20) 0.0574786 ( 19) 0.0279808 ( 7) 0.0246405 ( 14) 0.0221050 ( 15)-0.0195281 ( 12)-0.0153491 ( 8) 0.0073759 ( 13) 0.0025116 ( Final one electron symbolic density matrix: 1 2 3 4 1 0.138832D+01 2 0.926966D-05 0.111395D+01 3 -0.405768D-05 -0.981955D-05 0.105453D+01 4 -0.212306D-05 0.293978D-06 -0.869243D-05 0.443199D+00 MCSCF converged. Leave Link 510 at Fri Mar 23 10:43:23 2018, MaxMem= 31457280000 cpu: 1147.1 elap: 47.8 (Enter /apps/gaussian/g16-a03/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. Leave Link 701 at Fri Mar 23 10:43:27 2018, MaxMem= 31457280000 cpu: 2.8 elap: 0.1 (Enter /apps/gaussian/g16-a03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 23 10:43:27 2018, MaxMem= 31457280000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-a03/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 300000000 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 300000000 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Mar 23 10:43:28 2018, MaxMem= 31457280000 cpu: 13.5 elap: 0.6 (Enter /apps/gaussian/g16-a03/l716.exe) Dipole =-6.76065535D-02-7.66837526D-02-7.49929163D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000282809 -0.000335416 0.000024591 2 6 0.000109332 0.000231957 -0.000290650 3 6 0.000071712 -0.000301038 0.000240373 4 6 -0.000255819 0.000280024 -0.000286705 5 1 -0.000050875 0.000114249 0.000015815 6 1 0.000009198 -0.000030992 0.000143885 7 6 -0.000081688 -0.000020384 0.000102025 8 1 0.000005278 -0.000008528 -0.000002814 9 1 0.000010856 0.000015328 -0.000008614 10 6 0.000033211 -0.000009802 -0.000008998 11 1 -0.000003205 0.000007699 -0.000003504 12 1 -0.000004341 -0.000003348 -0.000005547 13 6 -0.000012225 -0.000014075 0.000015179 14 1 0.000001032 -0.000008345 0.000000176 15 1 0.000004909 0.000006208 0.000005234 16 6 -0.000008096 0.000058632 -0.000042653 17 1 -0.000004197 -0.000016917 0.000009454 18 1 0.000008031 0.000000417 0.000004503 19 6 -0.000006189 -0.000090131 0.000102131 20 1 0.000007130 0.000029701 -0.000014797 21 1 -0.000008480 0.000007260 -0.000020012 22 6 0.000004858 0.000001401 -0.000025815 23 1 0.000031409 0.000001639 0.000005922 24 1 -0.000011542 -0.000002154 -0.000008410 25 6 0.000000041 0.000041420 0.000022465 26 1 0.000007212 -0.000002324 0.000012940 27 1 0.000017713 0.000017880 -0.000016402 28 6 -0.000158992 0.000058512 0.000092807 29 1 -0.000016843 -0.000019283 -0.000024349 30 1 0.000017761 -0.000009591 -0.000038228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000335416 RMS 0.000097327 Leave Link 716 at Fri Mar 23 10:43:28 2018, MaxMem= 31457280000 cpu: 0.5 elap: 0.0 (Enter /apps/gaussian/g16-a03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000191042 RMS 0.000033564 Search for a local minimum. Step number 26 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .33564D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 23 24 25 26 DE= -3.17D-06 DEPred=-1.70D-06 R= 1.86D+00 TightC=F SS= 1.41D+00 RLast= 8.07D-02 DXNew= 5.0454D+00 2.4198D-01 Trust test= 1.86D+00 RLast= 8.07D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00019 0.00134 0.00313 0.00410 0.00438 Eigenvalues --- 0.00546 0.00622 0.00798 0.01185 0.01350 Eigenvalues --- 0.01687 0.02835 0.03005 0.03067 0.03493 Eigenvalues --- 0.04230 0.04429 0.04630 0.04875 0.04893 Eigenvalues --- 0.05024 0.05268 0.05374 0.05757 0.05972 Eigenvalues --- 0.06159 0.06423 0.07175 0.07436 0.07769 Eigenvalues --- 0.07940 0.08129 0.08320 0.08499 0.08944 Eigenvalues --- 0.09026 0.09128 0.09268 0.09520 0.11174 Eigenvalues --- 0.11734 0.11992 0.12087 0.13390 0.16342 Eigenvalues --- 0.16812 0.17330 0.18486 0.19139 0.22647 Eigenvalues --- 0.22899 0.23300 0.23682 0.25044 0.25578 Eigenvalues --- 0.27155 0.27654 0.28118 0.28592 0.29813 Eigenvalues --- 0.30561 0.30929 0.32627 0.35051 0.35247 Eigenvalues --- 0.35311 0.35340 0.35418 0.35450 0.35467 Eigenvalues --- 0.35501 0.35535 0.35627 0.35651 0.35809 Eigenvalues --- 0.35837 0.36003 0.36091 0.36315 0.36874 Eigenvalues --- 0.37382 0.42106 0.55457 0.60480 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-4.28634842D-06. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -3.17D-06 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.8099630575D-02 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 2.36D-09 Info= 0 Equed=N FErr= 1.10D-08 BErr= 3.66D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 4.02D-09 Info= 0 Equed=N FErr= 7.43D-09 BErr= 5.85D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 5.11D-09 Info= 0 Equed=N FErr= 5.65D-09 BErr= 5.01D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 5.84D-09 Info= 0 Equed=N FErr= 4.24D-09 BErr= 4.50D-17 DIIS inversion failure, remove point 7. InvSVX: RCond= 1.05D-08 Info= 0 Equed=N FErr= 2.57D-09 BErr= 5.08D-17 DIIS inversion failure, remove point 6. InvSVX: RCond= 5.10D-08 Info= 0 Equed=N FErr= 6.82D-10 BErr= 8.58D-17 DIIS inversion failure, remove point 5. InvSVX: RCond= 2.15D-07 Info= 0 Equed=N FErr= 9.09D-11 BErr= 6.03D-17 RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.57359 -0.93466 -1.71674 1.07781 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01355683 RMS(Int)= 0.00012037 Iteration 2 RMS(Cart)= 0.00026807 RMS(Int)= 0.00009178 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00009178 ITry= 1 IFail=0 DXMaxC= 6.19D-02 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80063 -0.00019 -0.00061 -0.00008 -0.00062 2.80001 R2 2.02795 0.00004 -0.00053 0.00013 -0.00040 2.02755 R3 2.85646 0.00013 -0.00041 0.00034 -0.00002 2.85644 R4 2.80395 0.00016 0.00022 -0.00010 0.00013 2.80408 R5 2.02794 0.00002 0.00019 0.00000 0.00020 2.02813 R6 2.85760 -0.00009 0.00054 -0.00017 0.00036 2.85796 R7 2.74060 0.00017 -0.00080 0.00024 -0.00056 2.74003 R8 2.86169 -0.00004 0.00018 -0.00008 0.00011 2.86180 R9 2.87409 0.00003 0.00005 -0.00001 0.00005 2.87414 R10 2.06022 -0.00000 -0.00002 0.00001 -0.00001 2.06021 R11 2.04911 0.00001 0.00001 0.00001 0.00001 2.04913 R12 2.92189 0.00002 0.00007 0.00008 0.00014 2.92202 R13 2.05036 -0.00000 -0.00000 0.00000 -0.00000 2.05035 R14 2.05129 -0.00001 0.00001 -0.00001 0.00000 2.05129 R15 2.91095 0.00002 0.00027 0.00002 0.00027 2.91123 R16 2.05076 0.00001 -0.00000 0.00001 0.00000 2.05076 R17 2.05164 -0.00001 0.00000 -0.00000 0.00000 2.05164 R18 2.92953 -0.00000 0.00017 0.00003 0.00020 2.92973 R19 2.04435 0.00001 0.00012 -0.00000 0.00012 2.04447 R20 2.05764 0.00001 -0.00021 0.00001 -0.00021 2.05744 R21 2.05525 -0.00001 0.00005 -0.00001 0.00003 2.05528 R22 2.05432 -0.00002 -0.00010 -0.00004 -0.00014 2.05418 R23 2.92251 -0.00001 0.00048 0.00009 0.00051 2.92302 R24 2.04888 -0.00002 0.00006 -0.00002 0.00004 2.04892 R25 2.05087 0.00001 -0.00014 0.00001 -0.00013 2.05074 R26 2.91047 0.00003 0.00038 0.00002 0.00035 2.91083 R27 2.05104 0.00002 -0.00004 0.00002 -0.00002 2.05101 R28 2.04848 -0.00002 0.00000 -0.00002 -0.00002 2.04847 R29 2.92241 -0.00005 0.00135 -0.00013 0.00119 2.92360 R30 2.05467 0.00002 -0.00018 0.00004 -0.00014 2.05453 R31 2.05684 -0.00003 0.00023 -0.00007 0.00016 2.05700 A1 2.09205 0.00011 0.00169 0.00032 0.00125 2.09330 A2 2.09716 0.00001 -0.00286 0.00011 -0.00325 2.09390 A3 2.09391 -0.00012 0.00237 -0.00042 0.00118 2.09509 A4 2.08373 -0.00002 -0.00036 0.00027 -0.00008 2.08365 A5 2.04522 -0.00000 -0.00094 0.00018 -0.00074 2.04448 A6 2.08945 0.00005 -0.00011 0.00038 0.00027 2.08973 A7 2.14721 -0.00006 0.00053 -0.00018 0.00028 2.14748 A8 1.99428 0.00000 0.00013 -0.00006 0.00004 1.99432 A9 2.14146 0.00006 -0.00094 0.00020 -0.00082 2.14063 A10 2.12877 0.00005 0.00297 -0.00003 0.00286 2.13163 A11 2.04079 0.00002 -0.00395 0.00019 -0.00368 2.03712 A12 2.11229 -0.00007 0.00056 -0.00015 0.00033 2.11262 A13 1.91820 -0.00000 -0.00016 0.00002 -0.00014 1.91806 A14 1.92868 0.00000 0.00022 0.00009 0.00032 1.92900 A15 1.92363 0.00001 -0.00030 0.00004 -0.00026 1.92337 A16 1.87524 -0.00000 0.00006 -0.00002 0.00004 1.87527 A17 1.89468 -0.00001 0.00021 -0.00010 0.00011 1.89478 A18 1.92251 -0.00000 -0.00002 -0.00003 -0.00006 1.92246 A19 1.91751 -0.00001 -0.00010 -0.00004 -0.00014 1.91737 A20 1.90372 -0.00000 -0.00009 -0.00002 -0.00011 1.90360 A21 1.93238 0.00001 0.00060 -0.00001 0.00060 1.93298 A22 1.88200 0.00000 -0.00011 0.00003 -0.00009 1.88192 A23 1.92153 0.00000 -0.00021 0.00005 -0.00016 1.92137 A24 1.90586 -0.00001 -0.00010 -0.00001 -0.00012 1.90575 A25 1.91997 -0.00000 -0.00020 0.00002 -0.00019 1.91978 A26 1.91055 -0.00000 0.00013 -0.00000 0.00013 1.91069 A27 1.93548 0.00001 -0.00021 -0.00001 -0.00022 1.93525 A28 1.88157 0.00000 0.00000 0.00002 0.00002 1.88158 A29 1.91146 -0.00000 0.00032 -0.00001 0.00031 1.91177 A30 1.90393 -0.00000 -0.00003 -0.00001 -0.00004 1.90389 A31 1.92424 -0.00000 -0.00101 -0.00004 -0.00104 1.92320 A32 1.94397 0.00000 -0.00027 0.00009 -0.00020 1.94377 A33 1.90891 0.00000 0.00041 -0.00004 0.00036 1.90927 A34 1.91519 0.00001 0.00044 0.00007 0.00050 1.91569 A35 1.88930 -0.00001 0.00008 -0.00004 0.00003 1.88933 A36 1.88093 -0.00000 0.00041 -0.00003 0.00038 1.88131 A37 1.93260 -0.00002 0.00048 -0.00017 0.00031 1.93291 A38 1.90246 0.00002 0.00036 -0.00007 0.00030 1.90277 A39 1.94708 -0.00001 -0.00198 0.00022 -0.00179 1.94530 A40 1.86925 0.00001 0.00036 0.00003 0.00039 1.86964 A41 1.91391 0.00002 0.00013 0.00003 0.00018 1.91409 A42 1.89649 -0.00000 0.00076 -0.00005 0.00070 1.89719 A43 1.90812 -0.00002 0.00034 -0.00009 0.00030 1.90842 A44 1.91934 0.00000 -0.00021 0.00010 -0.00009 1.91924 A45 1.91742 0.00001 -0.00036 0.00009 -0.00038 1.91704 A46 1.87958 0.00000 0.00015 0.00001 0.00014 1.87972 A47 1.93510 0.00000 -0.00032 -0.00002 -0.00033 1.93477 A48 1.90395 -0.00000 0.00041 -0.00009 0.00036 1.90432 A49 1.90402 0.00001 -0.00068 0.00001 -0.00067 1.90335 A50 1.93624 0.00001 -0.00013 0.00000 -0.00012 1.93612 A51 1.90751 -0.00001 0.00149 -0.00015 0.00131 1.90882 A52 1.88064 0.00000 -0.00039 0.00007 -0.00032 1.88033 A53 1.91907 0.00000 -0.00044 0.00006 -0.00039 1.91868 A54 1.91621 -0.00001 0.00011 0.00001 0.00014 1.91636 A55 1.93287 -0.00001 -0.00148 0.00012 -0.00128 1.93159 A56 1.90566 0.00001 -0.00048 -0.00010 -0.00060 1.90506 A57 1.93678 -0.00002 0.00155 -0.00020 0.00132 1.93810 A58 1.90043 0.00000 0.00116 -0.00011 0.00103 1.90146 A59 1.92198 0.00002 -0.00078 0.00023 -0.00057 1.92141 A60 1.86447 0.00000 0.00010 0.00005 0.00016 1.86463 D1 0.77380 0.00001 -0.02175 -0.00231 -0.02406 0.74975 D2 -2.42274 -0.00001 -0.03098 -0.00237 -0.03333 -2.45607 D3 -2.38040 0.00001 0.03523 -0.00132 0.03391 -2.34649 D4 0.70624 -0.00001 0.02601 -0.00138 0.02464 0.73088 D5 -0.22288 0.00002 -0.02799 0.00188 -0.02610 -0.24898 D6 -2.31530 0.00002 -0.02820 0.00201 -0.02620 -2.34150 D7 1.91730 0.00002 -0.02894 0.00212 -0.02681 1.89050 D8 2.90609 0.00002 0.02906 0.00287 0.03193 2.93802 D9 0.81367 0.00002 0.02884 0.00300 0.03183 0.84550 D10 -1.23691 0.00002 0.02810 0.00312 0.03122 -1.20569 D11 0.46348 0.00009 0.01477 0.00394 0.01871 0.48219 D12 -2.70110 0.00006 -0.00126 0.00234 0.00108 -2.70003 D13 -2.29849 0.00001 0.01864 0.00152 0.02018 -2.27831 D14 0.82011 -0.00002 0.00262 -0.00007 0.00255 0.82266 D15 1.25454 0.00002 -0.00067 0.00017 -0.00050 1.25404 D16 -2.96199 0.00002 -0.00056 0.00021 -0.00035 -2.96234 D17 -0.83297 0.00003 -0.00064 0.00026 -0.00039 -0.83335 D18 -1.50613 -0.00004 0.00328 -0.00223 0.00105 -1.50508 D19 0.56052 -0.00004 0.00339 -0.00218 0.00121 0.56173 D20 2.68954 -0.00003 0.00331 -0.00214 0.00117 2.69071 D21 0.23618 -0.00002 0.00875 -0.00199 0.00676 0.24294 D22 -2.84824 0.00000 0.01847 -0.00194 0.01654 -2.83170 D23 -2.88050 0.00001 0.02610 -0.00025 0.02584 -2.85467 D24 0.31826 0.00003 0.03582 -0.00021 0.03562 0.35388 D25 -0.86030 0.00002 -0.00261 -0.00010 -0.00271 -0.86301 D26 -2.99077 0.00001 -0.00228 -0.00022 -0.00250 -2.99327 D27 1.21518 0.00001 -0.00288 -0.00020 -0.00309 1.21209 D28 2.25839 -0.00001 -0.01856 -0.00169 -0.02025 2.23814 D29 0.12792 -0.00002 -0.01823 -0.00181 -0.02004 0.10788 D30 -1.94932 -0.00002 -0.01883 -0.00180 -0.02062 -1.96994 D31 1.95830 -0.00000 -0.00980 0.00007 -0.00977 1.94853 D32 -2.27288 0.00001 -0.00886 -0.00003 -0.00892 -2.28180 D33 -0.17855 0.00000 -0.00893 -0.00000 -0.00897 -0.18752 D34 -1.23770 -0.00002 -0.01886 0.00002 -0.01884 -1.25654 D35 0.81431 -0.00002 -0.01792 -0.00008 -0.01799 0.79632 D36 2.90864 -0.00002 -0.01799 -0.00005 -0.01804 2.89060 D37 3.05056 -0.00000 -0.00024 -0.00025 -0.00049 3.05006 D38 -1.17318 -0.00000 -0.00049 -0.00026 -0.00075 -1.17393 D39 0.92442 -0.00001 -0.00030 -0.00029 -0.00059 0.92383 D40 0.94884 -0.00000 0.00001 -0.00024 -0.00023 0.94861 D41 3.00829 -0.00000 -0.00024 -0.00024 -0.00049 3.00780 D42 -1.17729 -0.00001 -0.00005 -0.00027 -0.00033 -1.17762 D43 -1.09996 0.00001 -0.00018 -0.00013 -0.00031 -1.10027 D44 0.95948 0.00001 -0.00043 -0.00013 -0.00056 0.95892 D45 3.05709 0.00000 -0.00024 -0.00016 -0.00041 3.05668 D46 3.13577 0.00000 0.00001 0.00005 0.00006 3.13583 D47 1.07131 0.00000 0.00005 0.00002 0.00008 1.07138 D48 -1.03024 0.00001 0.00013 0.00005 0.00019 -1.03006 D49 1.01199 0.00000 -0.00012 0.00007 -0.00005 1.01195 D50 -1.05247 0.00000 -0.00008 0.00004 -0.00003 -1.05250 D51 3.12916 0.00001 0.00000 0.00007 0.00007 3.12924 D52 -1.05110 0.00000 0.00020 0.00002 0.00022 -1.05087 D53 -3.11556 0.00000 0.00025 -0.00001 0.00024 -3.11532 D54 1.06607 0.00000 0.00033 0.00001 0.00035 1.06642 D55 0.97904 -0.00000 0.00073 0.00018 0.00092 0.97996 D56 3.12642 0.00000 -0.00000 0.00031 0.00032 3.12674 D57 -1.10836 0.00000 0.00078 0.00029 0.00107 -1.10728 D58 3.10121 0.00000 0.00055 0.00019 0.00075 3.10196 D59 -1.03459 0.00001 -0.00018 0.00032 0.00015 -1.03444 D60 1.01382 0.00000 0.00061 0.00029 0.00090 1.01472 D61 -1.12644 0.00000 0.00072 0.00020 0.00093 -1.12551 D62 1.02094 0.00001 -0.00001 0.00033 0.00032 1.02126 D63 3.06935 0.00000 0.00078 0.00030 0.00108 3.07042 D64 -2.86651 -0.00001 -0.00101 0.00055 -0.00046 -2.86697 D65 1.35648 -0.00001 -0.00127 0.00053 -0.00076 1.35571 D66 -0.73931 -0.00001 -0.00142 0.00052 -0.00092 -0.74022 D67 1.26913 0.00001 -0.00037 0.00060 0.00023 1.26937 D68 -0.79106 0.00001 -0.00063 0.00057 -0.00007 -0.79113 D69 -2.88685 0.00001 -0.00078 0.00057 -0.00022 -2.88707 D70 -0.76867 -0.00000 -0.00130 0.00056 -0.00074 -0.76941 D71 -2.82887 0.00000 -0.00156 0.00054 -0.00104 -2.82991 D72 1.35853 -0.00000 -0.00171 0.00054 -0.00119 1.35734 D73 -0.87598 0.00001 -0.00120 -0.00003 -0.00124 -0.87722 D74 -2.94505 -0.00001 -0.00022 -0.00013 -0.00036 -2.94541 D75 1.22279 0.00000 -0.00125 -0.00005 -0.00133 1.22146 D76 1.23506 -0.00001 -0.00122 -0.00010 -0.00133 1.23373 D77 -0.83401 -0.00002 -0.00024 -0.00020 -0.00045 -0.83446 D78 -2.94936 -0.00001 -0.00127 -0.00012 -0.00141 -2.95077 D79 -2.98108 -0.00000 -0.00098 -0.00015 -0.00112 -2.98220 D80 1.23303 -0.00001 0.00000 -0.00025 -0.00024 1.23279 D81 -0.88232 -0.00000 -0.00103 -0.00017 -0.00121 -0.88352 D82 -0.70525 -0.00001 0.01597 -0.00119 0.01478 -0.69046 D83 1.39031 -0.00001 0.01521 -0.00131 0.01391 1.40421 D84 -2.85401 0.00001 0.01556 -0.00118 0.01438 -2.83963 D85 1.38427 -0.00001 0.01578 -0.00124 0.01454 1.39881 D86 -2.80336 -0.00001 0.01502 -0.00136 0.01366 -2.78970 D87 -0.76449 0.00001 0.01537 -0.00123 0.01414 -0.75036 D88 -2.83270 -0.00001 0.01511 -0.00111 0.01400 -2.81870 D89 -0.73715 -0.00001 0.01435 -0.00123 0.01313 -0.72402 D90 1.30172 0.00001 0.01470 -0.00110 0.01360 1.31532 Item Value Threshold Converged? Maximum Force 0.000191 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.061853 0.001800 NO RMS Displacement 0.013692 0.001200 NO Predicted change in Energy=-1.824367D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Mar 23 10:43:28 2018, MaxMem= 31457280000 cpu: 1.2 elap: 0.1 (Enter /apps/gaussian/g16-a03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.352063 1.223157 -0.350411 2 6 0 1.560862 1.032695 0.574499 3 6 0 0.709940 -0.153726 0.309609 4 6 0 -0.705773 -0.060377 0.010551 5 1 0 -0.865514 1.894847 -1.031064 6 1 0 1.115592 1.919289 0.983807 7 6 0 2.864288 1.130561 -0.186266 8 1 0 2.666438 1.362446 -1.233002 9 1 0 3.478576 1.929833 0.213275 10 6 0 3.626176 -0.213100 -0.115239 11 1 0 4.513608 -0.166934 -0.737782 12 1 0 3.946350 -0.385594 0.907522 13 6 0 2.723368 -1.377017 -0.566397 14 1 0 3.271490 -2.312354 -0.517356 15 1 0 2.421996 -1.222495 -1.597901 16 6 0 1.457023 -1.470956 0.323053 17 1 0 0.829632 -2.283513 -0.018434 18 1 0 1.771059 -1.698091 1.340484 19 6 0 -1.616029 -1.272100 0.138569 20 1 0 -1.422199 -1.985585 -0.659089 21 1 0 -1.404164 -1.776702 1.077780 22 6 0 -3.107797 -0.863590 0.120559 23 1 0 -3.710262 -1.687609 0.486092 24 1 0 -3.421547 -0.651158 -0.896350 25 6 0 -3.315925 0.393821 0.985577 26 1 0 -2.855707 0.236551 1.955861 27 1 0 -4.371094 0.582339 1.147255 28 6 0 -2.667328 1.611399 0.285328 29 1 0 -3.342028 1.976159 -0.485231 30 1 0 -2.532717 2.424017 0.996946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.062166 0.000000 3 C 2.565792 1.483856 0.000000 4 C 1.481703 2.578852 1.449964 0.000000 5 H 1.072933 3.034540 2.911376 2.221121 0.000000 6 H 2.890338 1.073242 2.217315 2.860712 2.825788 7 C 4.220560 1.512369 2.556657 3.768608 3.899902 8 H 4.116639 2.144317 2.916557 3.865573 3.577556 9 H 4.914489 2.147782 3.466387 4.637975 4.518929 10 C 5.186618 2.508638 2.947618 4.336465 5.045538 11 H 6.040572 3.446723 3.945262 5.273832 5.768181 12 H 5.678349 2.795175 3.299335 4.748955 5.666794 13 C 4.839079 2.908569 2.513507 3.718255 4.878635 14 H 5.822795 3.912511 3.450374 4.600946 5.922772 15 H 4.667008 3.247577 2.777048 3.704129 4.565834 16 C 3.950033 2.518387 1.514400 2.600976 4.307718 17 H 4.143276 3.447246 2.158224 2.701970 4.621432 18 H 4.598555 2.843960 2.138631 3.253541 5.048263 19 C 2.556382 3.949019 2.586533 1.520930 3.458448 20 H 3.224318 4.419321 2.973230 2.160580 3.937767 21 H 3.322890 4.115505 2.773730 2.138340 4.268212 22 C 2.767477 5.059479 3.887771 2.535147 3.736715 23 H 3.838411 5.932336 4.682108 3.449779 4.819579 24 H 2.844973 5.461057 4.332547 2.923511 3.610206 25 C 2.515833 4.935605 4.118778 2.823094 3.510617 26 H 2.924590 4.695538 3.946682 2.914551 3.953799 27 H 3.430482 5.976535 5.201957 3.890984 4.330917 28 C 1.511562 4.277395 3.810800 2.591917 2.249393 29 H 2.131936 5.104065 4.646141 3.367955 2.537256 30 H 2.156706 4.344148 4.199050 3.237733 2.678136 6 7 8 9 10 6 H 0.000000 7 C 2.247021 0.000000 8 H 2.762144 1.090216 0.000000 9 H 2.485463 1.084352 1.753058 0.000000 10 C 3.472466 1.546268 2.157044 2.172986 0.000000 11 H 4.343122 2.169774 2.448732 2.524328 1.085001 12 H 3.651233 2.160083 3.045598 2.462112 1.085498 13 C 3.981672 2.540138 2.819976 3.480443 1.540554 14 H 4.980782 3.482685 3.792413 4.309624 2.166648 15 H 4.271149 2.779425 2.621989 3.786013 2.160374 16 C 3.470869 3.001281 3.451400 3.957790 2.545492 17 H 4.330105 3.977926 4.259349 4.982257 3.480897 18 H 3.693548 3.395201 4.097734 4.165099 2.786716 19 C 4.284991 5.094265 5.211676 6.017721 5.354121 20 H 4.938373 5.320516 5.315603 6.333175 5.378063 21 H 4.474187 5.316923 5.635935 6.190874 5.401154 22 C 5.130948 6.303695 6.334757 7.154867 6.769426 23 H 6.045353 7.184626 7.274642 8.052311 7.507270 24 H 5.543267 6.571944 6.421175 7.450133 7.104395 25 C 4.686725 6.333327 6.453603 7.008640 7.054992 26 H 4.421279 6.173029 6.475381 6.784316 6.819563 27 H 5.649591 7.377640 7.470010 8.019064 8.135290 28 C 3.859165 5.572466 5.551249 6.154570 6.564865 29 H 4.693791 6.270787 6.085841 6.856435 7.313386 30 H 3.683080 5.674564 5.755937 6.082269 6.791414 11 12 13 14 15 11 H 0.000000 12 H 1.754029 0.000000 13 C 2.167633 2.156627 0.000000 14 H 2.488829 2.489602 1.085218 0.000000 15 H 2.495768 3.049788 1.085681 1.754141 0.000000 16 C 3.488346 2.777834 1.550347 2.169454 2.164018 17 H 4.309182 3.764761 2.169847 2.492474 2.481149 18 H 3.766325 2.577206 2.155499 2.465802 3.046969 19 C 6.289820 5.684826 4.397539 5.039862 4.395843 20 H 6.208662 5.816834 4.191022 4.707184 4.030075 21 H 6.395908 5.531018 4.460895 4.969217 4.701693 22 C 7.701162 7.113985 5.893895 6.572758 5.801769 23 H 8.452358 7.777953 6.526545 7.081107 6.493377 24 H 7.951497 7.590150 6.196428 6.906515 5.913171 25 C 8.036541 7.304397 6.482094 7.278476 6.496966 26 H 7.856546 6.910430 6.331781 7.082108 6.527801 27 H 9.113326 8.377007 7.556922 8.340220 7.545819 28 C 7.468271 6.936558 6.222192 7.163079 6.121987 29 H 8.146634 7.787046 6.931046 7.882321 6.685311 30 H 7.705388 7.062593 6.672205 7.642979 6.676785 16 17 18 19 20 16 C 0.000000 17 H 1.081888 0.000000 18 H 1.088749 1.753757 0.000000 19 C 3.085000 2.651201 3.619177 0.000000 20 H 3.085346 2.360072 3.778603 1.087607 0.000000 21 H 2.974808 2.539367 3.187042 1.087027 1.749477 22 C 4.609498 4.187941 5.097828 1.546795 2.169784 23 H 5.174394 4.606548 5.547520 2.163153 2.575939 24 H 5.095042 4.637655 5.750013 2.171755 2.415446 25 C 5.166949 5.036050 5.511757 2.526333 3.457267 26 H 4.917446 4.881627 5.052573 2.667466 3.718977 27 H 6.233962 6.051404 6.554674 3.470846 4.307330 28 C 5.149039 5.243219 5.636077 3.072675 3.921806 29 H 5.963792 5.980423 6.555686 3.730869 4.405835 30 H 5.616313 5.873434 5.969278 3.903640 4.839451 21 22 23 24 25 21 H 0.000000 22 C 2.156945 0.000000 23 H 2.382461 1.084244 0.000000 24 H 3.038729 1.085205 1.751780 0.000000 25 C 2.893873 1.540343 2.176542 2.155176 0.000000 26 H 2.632716 2.154575 2.567660 3.040281 1.085350 27 H 3.791118 2.177323 2.454893 2.568944 1.084003 28 C 3.701728 2.519272 3.465756 2.661648 1.547101 29 H 4.503586 2.913078 3.808183 2.660476 2.160498 30 H 4.350426 3.450671 4.307325 3.719044 2.176061 26 27 28 29 30 26 H 0.000000 27 H 1.752088 0.000000 28 C 2.171720 2.169032 0.000000 29 H 3.036721 2.380488 1.087213 0.000000 30 H 2.410155 2.606531 1.088517 1.747115 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 RotChk: IX=2 Diff= 1.89D-03 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 -1.417764 1.112196 -0.624618 2 6 0 1.411321 1.193209 0.544387 3 6 0 0.687250 -0.067499 0.247462 4 6 0 -0.700624 -0.102401 -0.170848 5 1 0 -0.932171 1.805967 -1.283454 6 1 0 0.860887 2.048447 0.887081 7 6 0 2.762333 1.383004 -0.108305 8 1 0 2.636031 1.571443 -1.174658 9 1 0 3.272003 2.241242 0.315349 10 6 0 3.623975 0.111245 0.068172 11 1 0 4.554426 0.217515 -0.479729 12 1 0 3.868863 -0.008209 1.118917 13 6 0 2.862421 -1.136037 -0.419302 14 1 0 3.479891 -2.019819 -0.295382 15 1 0 2.638436 -1.033098 -1.476628 16 6 0 1.536919 -1.315605 0.364519 17 1 0 1.010384 -2.186767 -0.001978 18 1 0 1.780691 -1.490139 1.411175 19 6 0 -1.515049 -1.383722 -0.080540 20 1 0 -1.195454 -2.097470 -0.836391 21 1 0 -1.343081 -1.845250 0.888504 22 6 0 -3.028512 -1.104281 -0.235194 23 1 0 -3.589695 -1.967386 0.104967 24 1 0 -3.270827 -0.944355 -1.280841 25 6 0 -3.413076 0.151690 0.569357 26 1 0 -3.025918 0.058037 1.578973 27 1 0 -4.490164 0.253589 0.636872 28 6 0 -2.810098 1.402519 -0.112818 29 1 0 -3.444436 1.689486 -0.947861 30 1 0 -2.804442 2.240866 0.581453 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1411001 0.5064199 0.4342263 Leave Link 202 at Fri Mar 23 10:43:28 2018, MaxMem= 31457280000 cpu: 0.2 elap: 0.0 (Enter /apps/gaussian/g16-a03/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 144 symmetry adapted cartesian basis functions of A symmetry. There are 144 symmetry adapted basis functions of A symmetry. 144 basis functions, 234 primitive gaussians, 144 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 694.6330790604 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Fri Mar 23 10:43:28 2018, MaxMem= 31457280000 cpu: 1.1 elap: 0.1 (Enter /apps/gaussian/g16-a03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 6.18D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Leave Link 302 at Fri Mar 23 10:43:28 2018, MaxMem= 31457280000 cpu: 2.9 elap: 0.1 (Enter /apps/gaussian/g16-a03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 23 10:43:28 2018, MaxMem= 31457280000 cpu: 0.7 elap: 0.1 (Enter /apps/gaussian/g16-a03/l401.exe) Initial guess from the checkpoint file: "CAS_S1_opt.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000239 -0.000102 0.000256 Ang= 0.04 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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. Harris En= -463.182394665877 Leave Link 401 at Fri Mar 23 10:43:28 2018, MaxMem= 31457280000 cpu: 8.6 elap: 0.4 (Enter /apps/gaussian/g16-a03/l405.exe) Truncation Level= 99999 a= 2 b= 0 c= 2 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 4 no. active ELECTRONS (N)= 4 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 BOTTOM WEIGHT= 6 TOP WEIGHT= 14 Configuration 1 Symmetry 1 1100 Configuration 2 Symmetry 1 1ab0 Configuration 3 Symmetry 1 1010 Configuration 4 Symmetry 1 a1b0 Configuration 5 Symmetry 1 1a0b Configuration 6 Symmetry 1 ab10 Configuration 7 Symmetry 1 10ab Configuration 8 Symmetry 1 a10b Configuration 9 Symmetry 1 0110 Configuration 10 Symmetry 1 abab Configuration 11 Symmetry 1 1001 Configuration 12 Symmetry 1 aabb Configuration 13 Symmetry 1 01ab Configuration 14 Symmetry 1 ab01 Configuration 15 Symmetry 1 a01b Configuration 16 Symmetry 1 0101 Configuration 17 Symmetry 1 0a1b Configuration 18 Symmetry 1 a0b1 Configuration 19 Symmetry 1 0ab1 Configuration 20 Symmetry 1 0011 NO OF BASIS FUNCTIONS = 20 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 20 TERTIARY SPACE = 20 NO. OF ORBITALS = 4 NO. OF ELECTRONS = 4 NO. OF WEIGHTS = 9 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 3693 LenMCI= 1527. Leave Link 405 at Fri Mar 23 10:43:46 2018, MaxMem= 31457280000 cpu: 415.3 elap: 17.3 (Enter /apps/gaussian/g16-a03/l510.exe) Enter MCSCF program. NBasis= 144 NCore= 43 NVal= 4 NVirt= 97 IFrame=0 Acc= 1.00D-08. Memory needed for Incore Integrals: 60912900 Integrals KEPT IN MEMORY IBUJAK length= 229680 Integral file not found: evaluate integrals FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 2ND ORD PT ENERGY CV -0.000050 CU -0.000248 UV -0.000080 TOTAL -462.167439 ITN= 1 MaxIt= 64 E= -462.1670611064 DE=-4.62D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -462.1675533628 DE=-4.92D-04 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -462.1676167394 DE=-6.34D-05 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -462.1676302981 DE=-1.36D-05 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -462.1676343984 DE=-4.10D-06 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -462.1676358596 DE=-1.46D-06 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -462.1676364180 DE=-5.58D-07 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -462.1676366380 DE=-2.20D-07 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -462.1676367260 DE=-8.80D-08 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -462.1676367615 DE=-3.55D-08 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -462.1676367759 DE=-1.44D-08 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -462.1676367817 DE=-5.85D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -462.2801517 ( 1) 0.7941531 ( 3)-0.3862160 ( 4)-0.3413970 ( 10)-0.2257842 ( 16)-0.1332278 ( 12) 0.0961469 ( 17)-0.0791249 ( 5)-0.0786616 ( 20) 0.0703093 ( 2)-0.0660700 ( 18)-0.0470339 ( 11)-0.0244589 ( 9) 0.0225172 ( 7) 0.0148084 ( 19) 0.0125613 ( 6) 0.0100826 ( 13)-0.0080935 ( 15) 0.0034160 ( 14) 0.0018547 ( 8) 0.0001758 ( ( 2) EIGENVALUE -462.1676368 3.0617 eV ( 4) 0.6273653 ( 3)-0.4814406 ( 5)-0.3828382 ( 10) 0.3468698 ( 18) 0.1896819 ( 11) 0.1713110 ( 16)-0.1180348 ( 9) 0.0839631 ( 17)-0.0821523 ( 1) 0.0750713 ( 20) 0.0617232 ( 2)-0.0516851 ( 6)-0.0408627 ( 12)-0.0186042 ( 19) 0.0149257 ( 14) 0.0122546 ( 15)-0.0101927 ( 7) 0.0079469 ( 13) 0.0032805 ( 8) 0.0016645 ( Final one electron symbolic density matrix: 1 2 3 4 1 0.138429D+01 2 0.126711D-04 0.111913D+01 3 -0.421767D-05 -0.124716D-04 0.105553D+01 4 -0.258666D-05 0.548646D-06 -0.108182D-04 0.441043D+00 MCSCF converged. Leave Link 510 at Fri Mar 23 10:44:42 2018, MaxMem= 31457280000 cpu: 1252.1 elap: 52.2 (Enter /apps/gaussian/g16-a03/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. Leave Link 701 at Fri Mar 23 10:44:45 2018, MaxMem= 31457280000 cpu: 2.8 elap: 0.1 (Enter /apps/gaussian/g16-a03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 23 10:44:46 2018, MaxMem= 31457280000 cpu: 0.5 elap: 0.0 (Enter /apps/gaussian/g16-a03/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 300000000 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 300000000 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Mar 23 10:44:46 2018, MaxMem= 31457280000 cpu: 13.1 elap: 0.6 (Enter /apps/gaussian/g16-a03/l716.exe) Dipole =-6.08997039D-02-6.78073278D-02-6.65114191D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000338404 -0.000348069 0.000004931 2 6 -0.000034116 0.000003609 -0.000334956 3 6 0.000326920 -0.000111551 0.000287182 4 6 -0.000352459 0.000227703 -0.000237884 5 1 -0.000040557 0.000148931 0.000003664 6 1 0.000014138 -0.000015945 0.000117638 7 6 -0.000094328 -0.000008780 0.000105599 8 1 0.000005957 -0.000006792 -0.000004480 9 1 0.000005316 0.000011807 -0.000003231 10 6 0.000036415 -0.000021274 -0.000017823 11 1 -0.000001793 0.000010882 -0.000004137 12 1 -0.000008053 -0.000005160 -0.000007650 13 6 -0.000001811 -0.000003932 0.000011219 14 1 -0.000004307 -0.000011565 0.000003582 15 1 0.000006811 0.000009673 0.000007610 16 6 -0.000020245 0.000066813 -0.000030725 17 1 -0.000002886 -0.000013440 0.000013335 18 1 0.000007092 0.000000788 0.000010709 19 6 -0.000003638 -0.000077592 0.000067856 20 1 0.000011386 0.000031415 -0.000020675 21 1 -0.000014684 0.000010654 -0.000023102 22 6 0.000001050 -0.000004859 -0.000022186 23 1 0.000048363 0.000005714 0.000005382 24 1 -0.000015326 0.000005957 -0.000012373 25 6 -0.000011822 0.000065391 0.000015168 26 1 0.000015722 -0.000010069 0.000017669 27 1 0.000027682 0.000025596 -0.000019219 28 6 -0.000244819 0.000057310 0.000169066 29 1 -0.000021923 -0.000026740 -0.000038952 30 1 0.000027512 -0.000016473 -0.000063216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000352459 RMS 0.000104048 Leave Link 716 at Fri Mar 23 10:44:46 2018, MaxMem= 31457280000 cpu: 0.5 elap: 0.0 (Enter /apps/gaussian/g16-a03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000267209 RMS 0.000038140 Search for a local minimum. Step number 27 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .38140D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 24 25 26 27 DE= -4.67D-06 DEPred=-1.82D-06 R= 2.56D+00 TightC=F SS= 1.41D+00 RLast= 1.26D-01 DXNew= 5.0454D+00 3.7866D-01 Trust test= 2.56D+00 RLast= 1.26D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00018 0.00140 0.00309 0.00373 0.00478 Eigenvalues --- 0.00531 0.00631 0.00763 0.01096 0.01328 Eigenvalues --- 0.01647 0.02811 0.03003 0.03056 0.03510 Eigenvalues --- 0.04238 0.04433 0.04615 0.04874 0.04890 Eigenvalues --- 0.05028 0.05268 0.05367 0.05757 0.05975 Eigenvalues --- 0.06146 0.06416 0.07172 0.07433 0.07775 Eigenvalues --- 0.07941 0.08132 0.08323 0.08485 0.08940 Eigenvalues --- 0.09017 0.09114 0.09280 0.09494 0.11177 Eigenvalues --- 0.11722 0.11992 0.12088 0.13476 0.16235 Eigenvalues --- 0.16586 0.17303 0.18520 0.19185 0.22634 Eigenvalues --- 0.22889 0.23321 0.23687 0.24854 0.25284 Eigenvalues --- 0.27136 0.27657 0.28111 0.28592 0.29810 Eigenvalues --- 0.30580 0.31172 0.32521 0.35052 0.35246 Eigenvalues --- 0.35314 0.35340 0.35417 0.35448 0.35465 Eigenvalues --- 0.35499 0.35536 0.35629 0.35645 0.35804 Eigenvalues --- 0.35850 0.36016 0.36148 0.36314 0.36895 Eigenvalues --- 0.37294 0.42222 0.50483 0.65283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-3.02948251D-06. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -4.67D-06 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.5684504161D-02 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 2.78D-09 Info= 0 Equed=N FErr= 1.13D-08 BErr= 9.27D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 3.83D-09 Info= 0 Equed=N FErr= 8.46D-09 BErr= 6.93D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 4.32D-09 Info= 0 Equed=N FErr= 6.66D-09 BErr= 1.03D-16 DIIS inversion failure, remove point 8. InvSVX: RCond= 9.00D-09 Info= 0 Equed=N FErr= 2.71D-09 BErr= 4.86D-17 DIIS inversion failure, remove point 7. InvSVX: RCond= 4.16D-08 Info= 0 Equed=N FErr= 6.07D-10 BErr= 5.96D-17 DIIS inversion failure, remove point 6. InvSVX: RCond= 7.58D-08 Info= 0 Equed=N FErr= 1.95D-10 BErr= 2.49D-17 DIIS inversion failure, remove point 5. InvSVX: RCond= 1.07D-07 Info= 0 Equed=N FErr= 1.88D-10 BErr= 5.20D-17 DIIS inversion failure, remove point 4. InvSVX: RCond= 1.05D-06 Info= 0 Equed=N FErr= 1.37D-11 BErr= 4.72D-17 Old DIIS coefficients: 2.89493 -3.95273 2.05781 0.00000 0.00000 Old DIIS coefficients: 0.00000 0.00000 0.00000 0.00000 0.00000 RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.75353 -2.00000 1.24647 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00801744 RMS(Int)= 0.00007248 Iteration 2 RMS(Cart)= 0.00008366 RMS(Int)= 0.00006731 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006731 ITry= 1 IFail=0 DXMaxC= 3.56D-02 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80001 -0.00016 -0.00004 -0.00026 -0.00034 2.79967 R2 2.02755 0.00007 0.00015 -0.00004 0.00011 2.02766 R3 2.85644 0.00020 0.00037 0.00034 0.00068 2.85712 R4 2.80408 -0.00009 0.00006 -0.00010 -0.00004 2.80404 R5 2.02813 0.00003 -0.00002 0.00009 0.00007 2.02821 R6 2.85796 -0.00009 -0.00024 0.00017 -0.00008 2.85789 R7 2.74003 0.00027 0.00022 -0.00008 0.00014 2.74018 R8 2.86180 -0.00005 -0.00005 0.00005 -0.00001 2.86180 R9 2.87414 0.00001 0.00004 -0.00003 -0.00001 2.87413 R10 2.06021 0.00000 0.00000 -0.00000 0.00000 2.06021 R11 2.04913 0.00001 0.00001 0.00001 0.00002 2.04915 R12 2.92202 0.00002 0.00009 0.00012 0.00021 2.92223 R13 2.05035 0.00000 -0.00000 -0.00001 -0.00001 2.05035 R14 2.05129 -0.00001 -0.00001 0.00000 -0.00001 2.05129 R15 2.91123 -0.00001 -0.00000 0.00018 0.00018 2.91141 R16 2.05076 0.00001 0.00001 0.00000 0.00001 2.05078 R17 2.05164 -0.00001 -0.00001 -0.00000 -0.00001 2.05163 R18 2.92973 -0.00000 0.00001 0.00011 0.00012 2.92985 R19 2.04447 0.00001 0.00001 0.00007 0.00008 2.04455 R20 2.05744 0.00001 0.00001 -0.00014 -0.00013 2.05731 R21 2.05528 -0.00000 -0.00002 0.00002 -0.00001 2.05527 R22 2.05418 -0.00003 -0.00003 -0.00010 -0.00013 2.05405 R23 2.92302 -0.00001 -0.00005 0.00036 0.00034 2.92336 R24 2.04892 -0.00003 -0.00002 0.00001 -0.00001 2.04891 R25 2.05074 0.00002 0.00002 -0.00007 -0.00005 2.05069 R26 2.91083 0.00004 0.00001 0.00025 0.00029 2.91112 R27 2.05101 0.00002 0.00002 -0.00000 0.00002 2.05103 R28 2.04847 -0.00003 -0.00002 -0.00002 -0.00004 2.04843 R29 2.92360 -0.00008 -0.00024 0.00057 0.00036 2.92396 R30 2.05453 0.00003 0.00005 -0.00006 -0.00001 2.05453 R31 2.05700 -0.00005 -0.00007 0.00003 -0.00005 2.05695 A1 2.09330 0.00013 -0.00047 0.00049 0.00057 2.09387 A2 2.09390 0.00000 -0.00006 -0.00194 -0.00157 2.09233 A3 2.09509 -0.00013 -0.00133 0.00012 -0.00066 2.09443 A4 2.08365 -0.00002 0.00037 0.00004 0.00041 2.08406 A5 2.04448 0.00002 0.00025 -0.00026 -0.00001 2.04447 A6 2.08973 0.00002 0.00060 0.00025 0.00086 2.09059 A7 2.14748 -0.00008 -0.00028 -0.00000 -0.00026 2.14722 A8 1.99432 0.00003 -0.00007 0.00007 0.00001 1.99432 A9 2.14063 0.00006 0.00018 -0.00055 -0.00035 2.14029 A10 2.13163 0.00003 -0.00028 0.00155 0.00129 2.13292 A11 2.03712 0.00001 0.00057 -0.00196 -0.00142 2.03570 A12 2.11262 -0.00004 -0.00037 0.00007 -0.00027 2.11234 A13 1.91806 -0.00000 0.00004 -0.00010 -0.00006 1.91800 A14 1.92900 0.00000 0.00009 0.00022 0.00031 1.92931 A15 1.92337 0.00001 0.00004 -0.00005 -0.00002 1.92335 A16 1.87527 0.00000 -0.00003 -0.00001 -0.00004 1.87523 A17 1.89478 -0.00001 -0.00013 -0.00001 -0.00014 1.89464 A18 1.92246 -0.00000 -0.00001 -0.00005 -0.00005 1.92241 A19 1.91737 0.00000 -0.00003 -0.00013 -0.00016 1.91720 A20 1.90360 0.00001 0.00002 -0.00007 -0.00005 1.90356 A21 1.93298 -0.00002 -0.00002 0.00037 0.00035 1.93333 A22 1.88192 0.00000 0.00003 -0.00005 -0.00001 1.88190 A23 1.92137 0.00002 0.00002 -0.00007 -0.00005 1.92132 A24 1.90575 -0.00001 -0.00002 -0.00007 -0.00009 1.90566 A25 1.91978 0.00001 0.00000 -0.00009 -0.00008 1.91970 A26 1.91069 -0.00000 -0.00004 0.00013 0.00008 1.91077 A27 1.93525 -0.00001 0.00002 -0.00023 -0.00021 1.93505 A28 1.88158 0.00000 0.00001 0.00003 0.00003 1.88162 A29 1.91177 0.00000 -0.00001 0.00019 0.00019 1.91196 A30 1.90389 0.00000 0.00002 -0.00002 -0.00000 1.90389 A31 1.92320 -0.00001 0.00006 -0.00069 -0.00064 1.92256 A32 1.94377 0.00000 0.00009 -0.00007 0.00002 1.94380 A33 1.90927 0.00000 -0.00007 0.00021 0.00014 1.90941 A34 1.91569 0.00001 0.00001 0.00035 0.00036 1.91605 A35 1.88933 -0.00000 -0.00004 -0.00000 -0.00004 1.88928 A36 1.88131 -0.00000 -0.00005 0.00022 0.00017 1.88147 A37 1.93291 -0.00003 -0.00018 0.00009 -0.00009 1.93282 A38 1.90277 0.00002 -0.00005 0.00014 0.00007 1.90284 A39 1.94530 -0.00000 0.00026 -0.00087 -0.00058 1.94472 A40 1.86964 0.00001 0.00003 0.00025 0.00028 1.86993 A41 1.91409 0.00002 0.00003 0.00004 0.00006 1.91415 A42 1.89719 -0.00002 -0.00009 0.00041 0.00031 1.89750 A43 1.90842 -0.00003 -0.00012 0.00008 -0.00009 1.90834 A44 1.91924 0.00000 0.00010 -0.00004 0.00004 1.91929 A45 1.91704 0.00002 0.00004 -0.00011 0.00001 1.91705 A46 1.87972 0.00001 -0.00001 0.00011 0.00011 1.87984 A47 1.93477 0.00000 0.00002 -0.00017 -0.00017 1.93460 A48 1.90432 -0.00001 -0.00001 0.00014 0.00009 1.90441 A49 1.90335 0.00001 0.00010 -0.00034 -0.00024 1.90311 A50 1.93612 0.00002 0.00000 -0.00009 -0.00010 1.93602 A51 1.90882 -0.00003 -0.00022 0.00066 0.00048 1.90930 A52 1.88033 0.00000 0.00008 -0.00015 -0.00007 1.88026 A53 1.91868 0.00001 0.00008 -0.00015 -0.00007 1.91860 A54 1.91636 -0.00001 -0.00004 0.00005 -0.00001 1.91635 A55 1.93159 -0.00001 0.00025 -0.00067 -0.00044 1.93115 A56 1.90506 0.00000 -0.00009 -0.00038 -0.00046 1.90459 A57 1.93810 -0.00003 -0.00026 0.00049 0.00023 1.93833 A58 1.90146 -0.00000 -0.00019 0.00059 0.00039 1.90185 A59 1.92141 0.00003 0.00023 -0.00012 0.00012 1.92153 A60 1.86463 0.00001 0.00006 0.00013 0.00018 1.86481 D1 0.74975 -0.00000 -0.00036 -0.01441 -0.01480 0.73494 D2 -2.45607 -0.00001 -0.00090 -0.02054 -0.02149 -2.47756 D3 -2.34649 0.00000 -0.00277 0.01931 0.01656 -2.32993 D4 0.73088 -0.00001 -0.00332 0.01318 0.00987 0.74075 D5 -0.24898 0.00002 0.00366 -0.01353 -0.00988 -0.25885 D6 -2.34150 0.00002 0.00380 -0.01360 -0.00979 -2.35129 D7 1.89050 0.00003 0.00394 -0.01381 -0.00987 1.88063 D8 2.93802 0.00002 0.00127 0.02022 0.02146 2.95948 D9 0.84550 0.00002 0.00141 0.02015 0.02154 0.86704 D10 -1.20569 0.00003 0.00155 0.01994 0.02147 -1.18422 D11 0.48219 0.00007 0.00409 0.01442 0.01850 0.50069 D12 -2.70003 0.00004 0.00327 0.00128 0.00455 -2.69547 D13 -2.27831 0.00001 0.00050 0.01429 0.01478 -2.26353 D14 0.82266 -0.00002 -0.00032 0.00115 0.00083 0.82349 D15 1.25404 0.00002 0.00017 0.00025 0.00042 1.25446 D16 -2.96234 0.00002 0.00021 0.00031 0.00052 -2.96182 D17 -0.83335 0.00002 0.00029 0.00036 0.00065 -0.83270 D18 -1.50508 -0.00003 -0.00337 0.00016 -0.00321 -1.50829 D19 0.56173 -0.00003 -0.00333 0.00022 -0.00311 0.55861 D20 2.69071 -0.00003 -0.00326 0.00027 -0.00298 2.68773 D21 0.24294 -0.00004 -0.00197 0.00156 -0.00041 0.24253 D22 -2.83170 -0.00003 -0.00140 0.00801 0.00660 -2.82509 D23 -2.85467 -0.00001 -0.00109 0.01577 0.01469 -2.83998 D24 0.35388 -0.00000 -0.00052 0.02223 0.02170 0.37558 D25 -0.86301 0.00001 0.00021 -0.00171 -0.00150 -0.86451 D26 -2.99327 0.00001 0.00010 -0.00164 -0.00154 -2.99481 D27 1.21209 0.00001 0.00015 -0.00201 -0.00185 1.21024 D28 2.23814 -0.00002 -0.00060 -0.01478 -0.01539 2.22275 D29 0.10788 -0.00002 -0.00071 -0.01471 -0.01542 0.09246 D30 -1.96994 -0.00002 -0.00066 -0.01508 -0.01574 -1.98568 D31 1.94853 -0.00001 0.00105 -0.00583 -0.00476 1.94377 D32 -2.28180 -0.00000 0.00095 -0.00539 -0.00443 -2.28623 D33 -0.18752 -0.00001 0.00096 -0.00533 -0.00436 -0.19188 D34 -1.25654 -0.00002 0.00053 -0.01182 -0.01130 -1.26784 D35 0.79632 -0.00001 0.00042 -0.01138 -0.01097 0.78535 D36 2.89060 -0.00002 0.00043 -0.01132 -0.01090 2.87969 D37 3.05006 -0.00000 -0.00022 -0.00062 -0.00085 3.04922 D38 -1.17393 0.00000 -0.00018 -0.00080 -0.00099 -1.17492 D39 0.92383 -0.00001 -0.00021 -0.00070 -0.00091 0.92292 D40 0.94861 -0.00000 -0.00021 -0.00046 -0.00067 0.94794 D41 3.00780 0.00000 -0.00017 -0.00064 -0.00081 3.00699 D42 -1.17762 -0.00001 -0.00020 -0.00053 -0.00073 -1.17835 D43 -1.10027 0.00000 -0.00009 -0.00042 -0.00050 -1.10077 D44 0.95892 0.00001 -0.00005 -0.00059 -0.00064 0.95828 D45 3.05668 -0.00001 -0.00007 -0.00049 -0.00056 3.05612 D46 3.13583 0.00001 0.00002 -0.00004 -0.00002 3.13582 D47 1.07138 0.00000 0.00004 -0.00010 -0.00006 1.07133 D48 -1.03006 0.00001 0.00003 -0.00001 0.00002 -1.03004 D49 1.01195 0.00001 0.00006 -0.00007 -0.00001 1.01193 D50 -1.05250 0.00000 0.00008 -0.00013 -0.00005 -1.05256 D51 3.12924 0.00001 0.00007 -0.00004 0.00003 3.12927 D52 -1.05087 0.00000 0.00002 0.00007 0.00009 -1.05078 D53 -3.11532 -0.00000 0.00004 0.00001 0.00005 -3.11528 D54 1.06642 0.00000 0.00003 0.00010 0.00013 1.06655 D55 0.97996 -0.00000 0.00005 0.00087 0.00092 0.98089 D56 3.12674 0.00000 0.00021 0.00057 0.00077 3.12751 D57 -1.10728 -0.00000 0.00012 0.00103 0.00115 -1.10613 D58 3.10196 0.00000 0.00007 0.00074 0.00081 3.10277 D59 -1.03444 0.00001 0.00022 0.00043 0.00066 -1.03379 D60 1.01472 0.00000 0.00014 0.00090 0.00104 1.01575 D61 -1.12551 0.00000 0.00008 0.00088 0.00096 -1.12456 D62 1.02126 0.00001 0.00024 0.00057 0.00081 1.02207 D63 3.07042 0.00001 0.00015 0.00103 0.00118 3.07161 D64 -2.86697 -0.00001 0.00039 0.00027 0.00066 -2.86631 D65 1.35571 -0.00001 0.00042 0.00011 0.00055 1.35626 D66 -0.74022 -0.00002 0.00035 0.00004 0.00040 -0.73982 D67 1.26937 0.00001 0.00042 0.00072 0.00113 1.27050 D68 -0.79113 0.00001 0.00045 0.00057 0.00102 -0.79011 D69 -2.88707 0.00001 0.00039 0.00049 0.00088 -2.88619 D70 -0.76941 -0.00000 0.00042 0.00017 0.00058 -0.76882 D71 -2.82991 0.00000 0.00045 0.00001 0.00048 -2.82943 D72 1.35734 -0.00000 0.00039 -0.00006 0.00033 1.35767 D73 -0.87722 0.00001 -0.00004 -0.00087 -0.00090 -0.87811 D74 -2.94541 -0.00001 -0.00020 -0.00042 -0.00060 -2.94601 D75 1.22146 0.00001 -0.00002 -0.00086 -0.00084 1.22062 D76 1.23373 -0.00001 -0.00016 -0.00095 -0.00110 1.23263 D77 -0.83446 -0.00003 -0.00032 -0.00050 -0.00081 -0.83527 D78 -2.95077 -0.00001 -0.00014 -0.00094 -0.00105 -2.95182 D79 -2.98220 -0.00000 -0.00017 -0.00084 -0.00101 -2.98321 D80 1.23279 -0.00002 -0.00033 -0.00039 -0.00072 1.23207 D81 -0.88352 -0.00000 -0.00015 -0.00083 -0.00096 -0.88448 D82 -0.69046 -0.00001 -0.00203 0.00758 0.00555 -0.68492 D83 1.40421 -0.00001 -0.00211 0.00708 0.00496 1.40917 D84 -2.83963 0.00001 -0.00202 0.00750 0.00547 -2.83416 D85 1.39881 -0.00001 -0.00199 0.00749 0.00550 1.40431 D86 -2.78970 -0.00001 -0.00207 0.00698 0.00491 -2.78479 D87 -0.75036 0.00001 -0.00199 0.00740 0.00542 -0.74494 D88 -2.81870 -0.00001 -0.00187 0.00724 0.00537 -2.81333 D89 -0.72402 -0.00001 -0.00196 0.00674 0.00478 -0.71924 D90 1.31532 0.00001 -0.00187 0.00716 0.00529 1.32061 Item Value Threshold Converged? Maximum Force 0.000267 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.035552 0.001800 NO RMS Displacement 0.008050 0.001200 NO Predicted change in Energy=-8.779401D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Mar 23 10:44:46 2018, MaxMem= 31457280000 cpu: 1.3 elap: 0.1 (Enter /apps/gaussian/g16-a03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.349910 1.214106 -0.364081 2 6 0 1.556880 1.028533 0.584775 3 6 0 0.708309 -0.159154 0.318134 4 6 0 -0.705002 -0.066963 0.007219 5 1 0 -0.853131 1.890197 -1.032976 6 1 0 1.111686 1.911221 1.002620 7 6 0 2.857149 1.133188 -0.180397 8 1 0 2.654705 1.369260 -1.225319 9 1 0 3.471163 1.932121 0.220273 10 6 0 3.622635 -0.209009 -0.118528 11 1 0 4.507099 -0.157871 -0.744890 12 1 0 3.947924 -0.384972 0.902021 13 6 0 2.720932 -1.373611 -0.570459 14 1 0 3.271907 -2.307588 -0.527741 15 1 0 2.414398 -1.215711 -1.599925 16 6 0 1.458905 -1.474435 0.324468 17 1 0 0.832156 -2.287703 -0.016638 18 1 0 1.778328 -1.703647 1.339683 19 6 0 -1.617736 -1.276153 0.141337 20 1 0 -1.426516 -1.993177 -0.653768 21 1 0 -1.405968 -1.777292 1.082341 22 6 0 -3.108570 -0.863583 0.123103 23 1 0 -3.712778 -1.684196 0.493374 24 1 0 -3.422960 -0.655135 -0.894404 25 6 0 -3.312309 0.398510 0.982607 26 1 0 -2.852141 0.243882 1.953351 27 1 0 -4.366797 0.590912 1.144016 28 6 0 -2.660248 1.611413 0.277064 29 1 0 -3.336008 1.978451 -0.491476 30 1 0 -2.517852 2.424615 0.986460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.063363 0.000000 3 C 2.566617 1.483836 0.000000 4 C 1.481522 2.578719 1.450039 0.000000 5 H 1.072991 3.027826 2.909197 2.221355 0.000000 6 H 2.900568 1.073280 2.217586 2.864331 2.829240 7 C 4.211844 1.512329 2.556598 3.763573 3.881511 8 H 4.099115 2.144238 2.916634 3.856101 3.551518 9 H 4.909150 2.147979 3.466464 4.634877 4.502433 10 C 5.178007 2.508683 2.947280 4.331793 5.027460 11 H 6.027594 3.446644 3.944722 5.266871 5.745401 12 H 5.676892 2.795663 3.299549 4.748844 5.654266 13 C 4.828108 2.908587 2.512997 3.711881 4.862128 14 H 5.812943 3.912635 3.450117 4.595910 5.906995 15 H 4.647724 3.247289 2.775969 3.692315 4.543659 16 C 3.948644 2.518374 1.514397 2.600792 4.302198 17 H 4.140628 3.447368 2.158271 2.700946 4.618223 18 H 4.604559 2.843190 2.138683 3.259007 5.046761 19 C 2.555106 3.947961 2.586393 1.520924 3.462571 20 H 3.221250 4.423276 2.977534 2.160506 3.943750 21 H 3.323213 4.110802 2.769937 2.138333 4.269739 22 C 2.765326 5.055657 3.886235 2.534793 3.742570 23 H 3.836473 5.927608 4.680007 3.449421 4.825309 24 H 2.841274 5.460907 4.334008 2.923382 3.619660 25 C 2.515904 4.925870 4.113134 2.822427 3.512159 26 H 2.927204 4.682749 3.938677 2.914492 3.952789 27 H 3.429918 5.966089 5.196285 3.890225 4.332815 28 C 1.511921 4.268325 3.805754 2.590897 2.249355 29 H 2.131910 5.099119 4.645570 3.369660 2.542773 30 H 2.157170 4.325949 4.186960 3.233156 2.671146 6 7 8 9 10 6 H 0.000000 7 C 2.247555 0.000000 8 H 2.763755 1.090218 0.000000 9 H 2.485887 1.084363 1.753041 0.000000 10 C 3.472350 1.546380 2.157037 2.173055 0.000000 11 H 4.343243 2.169752 2.448327 2.524435 1.084998 12 H 3.650598 2.160145 3.045541 2.461910 1.085494 13 C 3.981755 2.540619 2.820739 3.480800 1.540651 14 H 4.980653 3.483046 3.792989 4.309798 2.166679 15 H 4.271769 2.780003 2.623005 3.786650 2.160514 16 C 3.470319 3.001611 3.452300 3.957861 2.545442 17 H 4.329895 3.978682 4.260983 4.982710 3.481109 18 H 3.691246 3.394426 4.097563 4.163842 2.785999 19 C 4.283796 5.092448 5.207659 6.016323 5.354233 20 H 4.942714 5.324286 5.318742 6.337126 5.381790 21 H 4.466550 5.314091 5.631620 6.187836 5.402633 22 C 5.126759 6.298334 6.326071 7.149706 6.767273 23 H 6.038362 7.180219 7.267897 8.047443 7.507255 24 H 5.545079 6.568688 6.414490 7.447505 7.102212 25 C 4.675514 6.320960 6.436035 6.996328 7.048051 26 H 4.404071 6.159524 6.457226 6.770368 6.813261 27 H 5.637109 7.364342 7.451246 8.005358 8.128033 28 C 3.852766 5.556945 5.528518 6.140055 6.553247 29 H 4.692423 6.258309 6.066159 6.844437 7.303889 30 H 3.665704 5.649776 5.723730 6.057878 6.772190 11 12 13 14 15 11 H 0.000000 12 H 1.754014 0.000000 13 C 2.167681 2.156644 0.000000 14 H 2.488802 2.489512 1.085224 0.000000 15 H 2.495898 3.049847 1.085678 1.754165 0.000000 16 C 3.488316 2.777717 1.550410 2.169650 2.164069 17 H 4.309494 3.764616 2.170197 2.492791 2.481825 18 H 3.765774 2.576353 2.155473 2.466331 3.046959 19 C 6.288844 5.687654 4.397748 5.041838 4.392465 20 H 6.211637 5.821633 4.194297 4.710617 4.031412 21 H 6.397316 5.534910 4.463856 4.975549 4.701609 22 C 7.697393 7.115469 5.892729 6.574134 5.796206 23 H 8.451587 7.780830 6.528462 7.086403 6.491815 24 H 7.947041 7.591446 6.194235 6.905525 5.906501 25 C 8.027262 7.302829 6.477068 7.277088 6.486166 26 H 7.848587 6.909532 6.328115 7.083063 6.518636 27 H 9.103553 8.375291 7.552131 8.339417 7.535099 28 C 7.452893 6.931382 6.211744 7.155189 6.104732 29 H 8.132799 7.783526 6.923084 7.876293 6.670720 30 H 7.682235 7.050331 6.655477 7.629407 6.653454 16 17 18 19 20 16 C 0.000000 17 H 1.081930 0.000000 18 H 1.088683 1.753844 0.000000 19 C 3.088458 2.655214 3.626574 0.000000 20 H 3.090581 2.365223 3.785327 1.087604 0.000000 21 H 2.978857 2.545088 3.195527 1.086957 1.749601 22 C 4.612539 4.192490 5.105639 1.546976 2.169981 23 H 5.178690 4.613107 5.555975 2.163245 2.576508 24 H 5.097990 4.641310 5.757075 2.171924 2.415378 25 C 5.167741 5.038930 5.519162 2.526619 3.457470 26 H 4.918433 4.885062 5.060702 2.667893 3.719397 27 H 6.235072 6.054970 6.562458 3.471114 4.307528 28 C 5.147050 5.242733 5.640899 3.072993 3.921940 29 H 5.964845 5.983238 6.562578 3.734349 4.409800 30 H 5.608513 5.868109 5.968624 3.901297 4.837174 21 22 23 24 25 21 H 0.000000 22 C 2.157280 0.000000 23 H 2.382629 1.084238 0.000000 24 H 3.038917 1.085178 1.751824 0.000000 25 C 2.894511 1.540498 2.176554 2.155360 0.000000 26 H 2.633481 2.154540 2.567044 3.040357 1.085361 27 H 3.791927 2.177373 2.455035 2.568777 1.083983 28 C 3.702028 2.519980 3.466359 2.662950 1.547291 29 H 4.506392 2.916607 3.811413 2.665650 2.160948 30 H 4.347586 3.450591 4.307355 3.720447 2.176299 26 27 28 29 30 26 H 0.000000 27 H 1.752038 0.000000 28 C 2.171843 2.169179 0.000000 29 H 3.036451 2.379627 1.087209 0.000000 30 H 2.408780 2.608810 1.088493 1.747208 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 RotChk: IX=2 Diff= 1.10D-03 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 -1.413422 1.104835 -0.636355 2 6 0 1.407846 1.189249 0.554237 3 6 0 0.685683 -0.072172 0.255797 4 6 0 -0.698959 -0.107613 -0.173300 5 1 0 -0.919132 1.804168 -1.282820 6 1 0 0.857629 2.040915 0.906168 7 6 0 2.755236 1.385109 -0.104034 8 1 0 2.623334 1.577782 -1.168954 9 1 0 3.265156 2.242666 0.320726 10 6 0 3.620698 0.114485 0.062645 11 1 0 4.547840 0.225173 -0.489962 12 1 0 3.871696 -0.008496 1.111536 13 6 0 2.859579 -1.132934 -0.425465 14 1 0 3.480022 -2.015563 -0.308303 15 1 0 2.629448 -1.026573 -1.481127 16 6 0 1.538849 -1.318592 0.365089 17 1 0 1.012416 -2.190064 -0.000941 18 1 0 1.788863 -1.495242 1.409846 19 6 0 -1.517034 -1.386175 -0.077159 20 1 0 -1.200680 -2.103484 -0.830996 21 1 0 -1.345225 -1.844614 0.893300 22 6 0 -3.029863 -1.101957 -0.231118 23 1 0 -3.593607 -1.961591 0.113547 24 1 0 -3.272973 -0.945620 -1.277094 25 6 0 -3.409015 0.158799 0.568801 26 1 0 -3.021620 0.067290 1.578533 27 1 0 -4.485645 0.265029 0.636638 28 6 0 -2.801655 1.405125 -0.118145 29 1 0 -3.437773 1.694855 -0.950872 30 1 0 -2.787391 2.244423 0.574814 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1376023 0.5073629 0.4350858 Leave Link 202 at Fri Mar 23 10:44:46 2018, MaxMem= 31457280000 cpu: 0.2 elap: 0.0 (Enter /apps/gaussian/g16-a03/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 144 symmetry adapted cartesian basis functions of A symmetry. There are 144 symmetry adapted basis functions of A symmetry. 144 basis functions, 234 primitive gaussians, 144 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 694.7885983397 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Fri Mar 23 10:44:46 2018, MaxMem= 31457280000 cpu: 1.1 elap: 0.1 (Enter /apps/gaussian/g16-a03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 6.22D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Leave Link 302 at Fri Mar 23 10:44:47 2018, MaxMem= 31457280000 cpu: 2.7 elap: 0.1 (Enter /apps/gaussian/g16-a03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 23 10:44:47 2018, MaxMem= 31457280000 cpu: 0.7 elap: 0.1 (Enter /apps/gaussian/g16-a03/l401.exe) Initial guess from the checkpoint file: "CAS_S1_opt.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000081 -0.000061 0.000139 Ang= 0.02 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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. Harris En= -463.181665936786 Leave Link 401 at Fri Mar 23 10:44:47 2018, MaxMem= 31457280000 cpu: 8.2 elap: 0.4 (Enter /apps/gaussian/g16-a03/l405.exe) Truncation Level= 99999 a= 2 b= 0 c= 2 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 4 no. active ELECTRONS (N)= 4 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 BOTTOM WEIGHT= 6 TOP WEIGHT= 14 Configuration 1 Symmetry 1 1100 Configuration 2 Symmetry 1 1ab0 Configuration 3 Symmetry 1 1010 Configuration 4 Symmetry 1 a1b0 Configuration 5 Symmetry 1 1a0b Configuration 6 Symmetry 1 ab10 Configuration 7 Symmetry 1 10ab Configuration 8 Symmetry 1 a10b Configuration 9 Symmetry 1 0110 Configuration 10 Symmetry 1 abab Configuration 11 Symmetry 1 1001 Configuration 12 Symmetry 1 aabb Configuration 13 Symmetry 1 01ab Configuration 14 Symmetry 1 ab01 Configuration 15 Symmetry 1 a01b Configuration 16 Symmetry 1 0101 Configuration 17 Symmetry 1 0a1b Configuration 18 Symmetry 1 a0b1 Configuration 19 Symmetry 1 0ab1 Configuration 20 Symmetry 1 0011 NO OF BASIS FUNCTIONS = 20 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 20 TERTIARY SPACE = 20 NO. OF ORBITALS = 4 NO. OF ELECTRONS = 4 NO. OF WEIGHTS = 9 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 3693 LenMCI= 1527. Leave Link 405 at Fri Mar 23 10:45:03 2018, MaxMem= 31457280000 cpu: 388.5 elap: 16.2 (Enter /apps/gaussian/g16-a03/l510.exe) Enter MCSCF program. NBasis= 144 NCore= 43 NVal= 4 NVirt= 97 IFrame=0 Acc= 1.00D-08. Memory needed for Incore Integrals: 60912900 Integrals KEPT IN MEMORY IBUJAK length= 229680 Integral file not found: evaluate integrals FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 2ND ORD PT ENERGY CV -0.000018 CU -0.000078 UV -0.000028 TOTAL -462.167573 ITN= 1 MaxIt= 64 E= -462.1674482732 DE=-4.62D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -462.1676117559 DE=-1.63D-04 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -462.1676331258 DE=-2.14D-05 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -462.1676379904 DE=-4.86D-06 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -462.1676395107 DE=-1.52D-06 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -462.1676400584 DE=-5.48D-07 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -462.1676402678 DE=-2.09D-07 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -462.1676403500 DE=-8.22D-08 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -462.1676403826 DE=-3.27D-08 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -462.1676403957 DE=-1.31D-08 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -462.1676404010 DE=-5.26D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -462.2795139 ( 1) 0.7918753 ( 3)-0.3885610 ( 4)-0.3486672 ( 10)-0.2255464 ( 16)-0.1340039 ( 12) 0.0946068 ( 5)-0.0821280 ( 17)-0.0814050 ( 20) 0.0704303 ( 18)-0.0482149 ( 9) 0.0257676 ( 11)-0.0237196 ( 2)-0.0231787 ( 7) 0.0102065 ( 6) 0.0060392 ( 19) 0.0050782 ( 13)-0.0031314 ( 15) 0.0024806 ( 14) 0.0017435 ( 8) 0.0004674 ( ( 2) EIGENVALUE -462.1676404 3.0442 eV ( 4) 0.6298547 ( 3)-0.4822055 ( 5)-0.3798459 ( 10) 0.3489380 ( 18) 0.1913498 ( 11) 0.1694878 ( 16)-0.1186807 ( 1) 0.0827473 ( 17)-0.0804248 ( 9) 0.0790451 ( 20) 0.0637565 ( 2)-0.0251523 ( 6)-0.0219596 ( 12)-0.0207762 ( 19) 0.0067158 ( 14) 0.0060803 ( 15)-0.0049436 ( 13) 0.0030602 ( 7)-0.0015008 ( 8)-0.0011590 ( Final one electron symbolic density matrix: 1 2 3 4 1 0.138209D+01 2 0.147699D-04 0.112195D+01 3 -0.358463D-05 -0.140371D-04 0.105583D+01 4 -0.289336D-05 0.336556D-06 -0.118085D-04 0.440124D+00 MCSCF converged. Leave Link 510 at Fri Mar 23 10:45:54 2018, MaxMem= 31457280000 cpu: 1136.4 elap: 47.4 (Enter /apps/gaussian/g16-a03/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. Leave Link 701 at Fri Mar 23 10:45:58 2018, MaxMem= 31457280000 cpu: 2.6 elap: 0.1 (Enter /apps/gaussian/g16-a03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 23 10:45:58 2018, MaxMem= 31457280000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-a03/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 300000000 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 300000000 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Mar 23 10:45:59 2018, MaxMem= 31457280000 cpu: 13.1 elap: 0.6 (Enter /apps/gaussian/g16-a03/l716.exe) Dipole =-5.72231326D-02-6.29529140D-02-6.14568284D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000192677 -0.000160423 -0.000044377 2 6 -0.000139942 -0.000196059 -0.000226740 3 6 0.000372806 0.000120828 0.000217051 4 6 -0.000258748 0.000112901 -0.000108089 5 1 -0.000045276 0.000048345 0.000030607 6 1 0.000014318 0.000002801 0.000055465 7 6 -0.000052654 0.000001542 0.000052223 8 1 0.000002280 -0.000001872 -0.000004480 9 1 -0.000003075 0.000003226 0.000002640 10 6 0.000020920 -0.000016674 -0.000016452 11 1 0.000000391 0.000009128 -0.000002913 12 1 -0.000007245 -0.000006758 -0.000005832 13 6 0.000007529 0.000007836 0.000005134 14 1 -0.000005263 -0.000008462 0.000005027 15 1 0.000006661 0.000007999 0.000005693 16 6 -0.000028510 0.000036057 -0.000004487 17 1 -0.000001755 -0.000002461 0.000011228 18 1 0.000004756 -0.000000543 0.000009442 19 6 -0.000013773 -0.000021042 0.000015449 20 1 0.000002917 0.000011389 -0.000017597 21 1 -0.000010604 0.000004919 -0.000014579 22 6 0.000007441 0.000008170 -0.000009578 23 1 0.000032922 0.000007084 0.000000454 24 1 -0.000010820 0.000005674 -0.000010352 25 6 0.000017037 0.000048030 -0.000011995 26 1 0.000016278 -0.000008377 0.000010149 27 1 0.000019628 0.000016402 -0.000011673 28 6 -0.000136093 0.000001151 0.000143734 29 1 -0.000012488 -0.000024153 -0.000035472 30 1 0.000007685 -0.000006660 -0.000039681 ------------------------------------------------------------------- Cartesian Forces: Max 0.000372806 RMS 0.000077072 Leave Link 716 at Fri Mar 23 10:45:59 2018, MaxMem= 31457280000 cpu: 0.5 elap: 0.0 (Enter /apps/gaussian/g16-a03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000259782 RMS 0.000031701 Search for a local minimum. Step number 28 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .31701D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 23 24 25 26 27 28 DE= -3.62D-06 DEPred=-8.78D-07 R= 4.12D+00 TightC=F SS= 1.41D+00 RLast= 7.43D-02 DXNew= 5.0454D+00 2.2280D-01 Trust test= 4.12D+00 RLast= 7.43D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00023 0.00165 0.00284 0.00331 0.00491 Eigenvalues --- 0.00534 0.00681 0.00733 0.00966 0.01316 Eigenvalues --- 0.01500 0.02805 0.03001 0.03054 0.03558 Eigenvalues --- 0.04243 0.04434 0.04614 0.04874 0.04888 Eigenvalues --- 0.05018 0.05266 0.05334 0.05759 0.05976 Eigenvalues --- 0.06132 0.06412 0.07177 0.07425 0.07777 Eigenvalues --- 0.07942 0.08133 0.08323 0.08483 0.08937 Eigenvalues --- 0.09009 0.09095 0.09234 0.09499 0.11194 Eigenvalues --- 0.11646 0.11995 0.12086 0.13457 0.15408 Eigenvalues --- 0.16475 0.17306 0.18362 0.19175 0.22631 Eigenvalues --- 0.22845 0.23279 0.23713 0.24754 0.25168 Eigenvalues --- 0.26914 0.27665 0.28108 0.28604 0.29812 Eigenvalues --- 0.30271 0.30755 0.31530 0.35049 0.35235 Eigenvalues --- 0.35323 0.35340 0.35423 0.35450 0.35467 Eigenvalues --- 0.35499 0.35533 0.35632 0.35647 0.35804 Eigenvalues --- 0.35860 0.35928 0.36030 0.36309 0.36769 Eigenvalues --- 0.37207 0.41992 0.49571 0.64709 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-1.97060266D-06. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -3.62D-06 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.3229517781D-02 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 1.81D-09 Info= 0 Equed=N FErr= 1.55D-08 BErr= 5.71D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 2.22D-09 Info= 0 Equed=N FErr= 1.15D-08 BErr= 7.40D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 4.34D-09 Info= 0 Equed=N FErr= 5.17D-09 BErr= 4.02D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 5.91D-09 Info= 0 Equed=N FErr= 5.40D-09 BErr= 7.55D-17 DIIS inversion failure, remove point 7. InvSVX: RCond= 1.21D-08 Info= 0 Equed=N FErr= 1.39D-09 BErr= 6.52D-17 DIIS inversion failure, remove point 6. InvSVX: RCond= 1.71D-08 Info= 0 Equed=N FErr= 8.46D-10 BErr= 6.03D-17 DIIS inversion failure, remove point 5. InvSVX: RCond= 1.90D-07 Info= 0 Equed=N FErr= 5.79D-11 BErr= 5.73D-17 RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.41884 0.24877 -1.67934 1.01173 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00325532 RMS(Int)= 0.00005295 Iteration 2 RMS(Cart)= 0.00001465 RMS(Int)= 0.00005241 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005241 ITry= 1 IFail=0 DXMaxC= 1.58D-02 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79967 -0.00009 -0.00021 -0.00004 -0.00029 2.79938 R2 2.02766 -0.00001 0.00014 -0.00013 0.00001 2.02767 R3 2.85712 0.00010 0.00059 0.00004 0.00060 2.85772 R4 2.80404 -0.00026 0.00004 -0.00036 -0.00031 2.80373 R5 2.02821 0.00002 0.00003 -0.00001 0.00002 2.02822 R6 2.85789 -0.00005 -0.00021 -0.00001 -0.00021 2.85767 R7 2.74018 0.00021 0.00021 0.00026 0.00047 2.74065 R8 2.86180 -0.00003 -0.00004 -0.00002 -0.00006 2.86173 R9 2.87413 -0.00001 0.00003 -0.00003 -0.00001 2.87412 R10 2.06021 0.00000 0.00000 0.00001 0.00002 2.06023 R11 2.04915 0.00000 0.00001 -0.00000 0.00001 2.04916 R12 2.92223 0.00001 0.00017 -0.00002 0.00016 2.92239 R13 2.05035 0.00000 -0.00000 -0.00000 -0.00001 2.05034 R14 2.05129 -0.00001 -0.00001 0.00000 -0.00001 2.05127 R15 2.91141 -0.00003 0.00009 -0.00003 0.00006 2.91147 R16 2.05078 0.00000 0.00001 -0.00000 0.00001 2.05079 R17 2.05163 -0.00001 -0.00001 -0.00000 -0.00001 2.05162 R18 2.92985 0.00000 0.00007 -0.00001 0.00006 2.92991 R19 2.04455 -0.00000 0.00004 -0.00001 0.00003 2.04458 R20 2.05731 0.00001 -0.00005 0.00001 -0.00005 2.05727 R21 2.05527 0.00001 -0.00002 0.00003 0.00001 2.05528 R22 2.05405 -0.00002 -0.00009 -0.00003 -0.00011 2.05394 R23 2.92336 -0.00003 0.00013 -0.00000 0.00015 2.92351 R24 2.04891 -0.00002 -0.00002 -0.00001 -0.00004 2.04888 R25 2.05069 0.00001 -0.00001 0.00000 -0.00001 2.05068 R26 2.91112 0.00000 0.00015 -0.00004 0.00014 2.91126 R27 2.05103 0.00002 0.00002 -0.00000 0.00002 2.05106 R28 2.04843 -0.00002 -0.00003 -0.00001 -0.00004 2.04839 R29 2.92396 -0.00009 0.00003 -0.00017 -0.00013 2.92383 R30 2.05453 0.00002 0.00003 0.00001 0.00004 2.05457 R31 2.05695 -0.00003 -0.00007 -0.00002 -0.00009 2.05686 A1 2.09387 0.00008 -0.00007 0.00019 0.00053 2.09440 A2 2.09233 -0.00001 -0.00089 -0.00024 -0.00079 2.09154 A3 2.09443 -0.00007 -0.00129 0.00000 -0.00086 2.09358 A4 2.08406 -0.00001 0.00046 0.00001 0.00047 2.08453 A5 2.04447 0.00003 0.00016 0.00023 0.00038 2.04485 A6 2.09059 -0.00001 0.00086 -0.00022 0.00064 2.09123 A7 2.14722 -0.00004 -0.00032 0.00001 -0.00031 2.14692 A8 1.99432 0.00003 -0.00006 0.00014 0.00009 1.99442 A9 2.14029 0.00001 -0.00005 -0.00018 -0.00021 2.14007 A10 2.13292 0.00002 0.00048 0.00019 0.00068 2.13361 A11 2.03570 -0.00001 -0.00033 -0.00024 -0.00060 2.03510 A12 2.11234 -0.00001 -0.00039 0.00009 -0.00029 2.11206 A13 1.91800 -0.00000 -0.00000 -0.00002 -0.00002 1.91797 A14 1.92931 -0.00000 0.00022 -0.00008 0.00015 1.92946 A15 1.92335 0.00000 0.00001 0.00014 0.00015 1.92350 A16 1.87523 0.00000 -0.00004 -0.00002 -0.00006 1.87517 A17 1.89464 0.00000 -0.00016 -0.00001 -0.00017 1.89447 A18 1.92241 -0.00000 -0.00003 -0.00001 -0.00004 1.92236 A19 1.91720 0.00001 -0.00010 -0.00002 -0.00013 1.91708 A20 1.90356 0.00001 -0.00001 0.00003 0.00002 1.90358 A21 1.93333 -0.00003 0.00016 -0.00005 0.00011 1.93344 A22 1.88190 -0.00000 0.00002 0.00001 0.00002 1.88193 A23 1.92132 0.00002 -0.00001 0.00006 0.00004 1.92136 A24 1.90566 -0.00000 -0.00006 -0.00002 -0.00008 1.90558 A25 1.91970 0.00002 -0.00004 0.00004 -0.00000 1.91970 A26 1.91077 -0.00000 0.00000 0.00002 0.00002 1.91079 A27 1.93505 -0.00002 -0.00008 -0.00008 -0.00016 1.93489 A28 1.88162 -0.00000 0.00002 0.00002 0.00004 1.88166 A29 1.91196 0.00000 0.00009 -0.00002 0.00007 1.91203 A30 1.90389 0.00001 0.00001 0.00002 0.00003 1.90392 A31 1.92256 -0.00001 -0.00027 0.00006 -0.00022 1.92235 A32 1.94380 0.00000 0.00007 -0.00003 0.00005 1.94384 A33 1.90941 0.00000 0.00003 0.00000 0.00003 1.90944 A34 1.91605 0.00000 0.00019 0.00002 0.00021 1.91626 A35 1.88928 0.00000 -0.00005 -0.00003 -0.00008 1.88920 A36 1.88147 -0.00000 0.00005 -0.00003 0.00002 1.88149 A37 1.93282 -0.00002 -0.00017 0.00001 -0.00016 1.93266 A38 1.90284 0.00001 0.00000 0.00010 0.00008 1.90292 A39 1.94472 0.00000 -0.00013 -0.00005 -0.00015 1.94457 A40 1.86993 0.00001 0.00017 0.00002 0.00019 1.87012 A41 1.91415 0.00001 0.00006 -0.00007 -0.00002 1.91412 A42 1.89750 -0.00001 0.00009 -0.00001 0.00008 1.89757 A43 1.90834 -0.00002 -0.00012 -0.00002 -0.00017 1.90817 A44 1.91929 0.00001 0.00009 0.00002 0.00011 1.91939 A45 1.91705 0.00001 0.00001 -0.00006 0.00002 1.91707 A46 1.87984 0.00000 0.00005 0.00002 0.00007 1.87991 A47 1.93460 0.00000 -0.00007 0.00007 -0.00002 1.93458 A48 1.90441 -0.00000 0.00005 -0.00003 -0.00000 1.90441 A49 1.90311 0.00001 -0.00006 0.00004 -0.00003 1.90308 A50 1.93602 0.00001 -0.00005 -0.00000 -0.00006 1.93596 A51 1.90930 -0.00002 0.00010 -0.00013 -0.00000 1.90929 A52 1.88026 0.00000 0.00002 0.00005 0.00007 1.88033 A53 1.91860 0.00001 0.00001 0.00003 0.00004 1.91865 A54 1.91635 -0.00001 -0.00002 0.00001 -0.00003 1.91632 A55 1.93115 0.00000 -0.00005 -0.00018 -0.00024 1.93091 A56 1.90459 -0.00000 -0.00030 -0.00007 -0.00037 1.90422 A57 1.93833 -0.00002 -0.00004 0.00006 0.00002 1.93835 A58 1.90185 -0.00001 0.00007 -0.00001 0.00005 1.90189 A59 1.92153 0.00002 0.00021 0.00015 0.00037 1.92190 A60 1.86481 0.00001 0.00013 0.00006 0.00019 1.86500 D1 0.73494 -0.00000 -0.00784 -0.00006 -0.00793 0.72701 D2 -2.47756 0.00000 -0.01160 0.00058 -0.01107 -2.48863 D3 -2.32993 0.00001 0.00659 0.00072 0.00732 -2.32261 D4 0.74075 0.00001 0.00282 0.00136 0.00418 0.74494 D5 -0.25885 0.00000 -0.00263 -0.00018 -0.00282 -0.26167 D6 -2.35129 0.00001 -0.00248 -0.00001 -0.00249 -2.35378 D7 1.88063 0.00002 -0.00243 -0.00008 -0.00251 1.87812 D8 2.95948 0.00001 0.01181 0.00059 0.01237 2.97185 D9 0.86704 0.00002 0.01195 0.00076 0.01270 0.87974 D10 -1.18422 0.00002 0.01200 0.00069 0.01268 -1.17154 D11 0.50069 0.00003 0.01212 -0.00016 0.01195 0.51264 D12 -2.69547 0.00001 0.00462 -0.00077 0.00385 -2.69162 D13 -2.26353 0.00001 0.00773 -0.00014 0.00758 -2.25595 D14 0.82349 -0.00001 0.00023 -0.00075 -0.00052 0.82297 D15 1.25446 0.00001 0.00029 0.00069 0.00098 1.25544 D16 -2.96182 0.00001 0.00037 0.00061 0.00098 -2.96084 D17 -0.83270 0.00001 0.00049 0.00063 0.00112 -0.83159 D18 -1.50829 -0.00002 -0.00402 0.00066 -0.00336 -1.51166 D19 0.55861 -0.00002 -0.00394 0.00058 -0.00337 0.55525 D20 2.68773 -0.00002 -0.00383 0.00060 -0.00323 2.68450 D21 0.24253 -0.00004 -0.00139 -0.00211 -0.00350 0.23903 D22 -2.82509 -0.00004 0.00255 -0.00277 -0.00022 -2.82531 D23 -2.83998 -0.00002 0.00671 -0.00146 0.00525 -2.83473 D24 0.37558 -0.00002 0.01066 -0.00212 0.00854 0.38412 D25 -0.86451 0.00000 -0.00061 0.00033 -0.00028 -0.86480 D26 -2.99481 0.00000 -0.00071 0.00028 -0.00042 -2.99523 D27 1.21024 0.00000 -0.00082 0.00033 -0.00049 1.20975 D28 2.22275 -0.00002 -0.00806 -0.00027 -0.00835 2.21440 D29 0.09246 -0.00002 -0.00816 -0.00032 -0.00849 0.08397 D30 -1.98568 -0.00001 -0.00828 -0.00027 -0.00856 -1.99424 D31 1.94377 -0.00001 -0.00169 -0.00168 -0.00336 1.94041 D32 -2.28623 -0.00001 -0.00158 -0.00159 -0.00317 -2.28939 D33 -0.19188 -0.00002 -0.00155 -0.00157 -0.00311 -0.19500 D34 -1.26784 -0.00001 -0.00536 -0.00105 -0.00641 -1.27425 D35 0.78535 -0.00000 -0.00526 -0.00095 -0.00622 0.77913 D36 2.87969 -0.00001 -0.00522 -0.00093 -0.00616 2.87353 D37 3.04922 -0.00000 -0.00056 -0.00019 -0.00075 3.04846 D38 -1.17492 0.00000 -0.00061 -0.00018 -0.00078 -1.17570 D39 0.92292 -0.00001 -0.00058 -0.00021 -0.00080 0.92212 D40 0.94794 -0.00000 -0.00046 -0.00024 -0.00071 0.94723 D41 3.00699 0.00000 -0.00050 -0.00023 -0.00074 3.00626 D42 -1.17835 -0.00001 -0.00048 -0.00027 -0.00075 -1.17911 D43 -1.10077 -0.00000 -0.00030 -0.00020 -0.00050 -1.10127 D44 0.95828 0.00000 -0.00034 -0.00019 -0.00053 0.95775 D45 3.05612 -0.00001 -0.00032 -0.00023 -0.00055 3.05557 D46 3.13582 0.00001 0.00001 -0.00008 -0.00007 3.13574 D47 1.07133 0.00000 0.00001 -0.00014 -0.00013 1.07119 D48 -1.03004 0.00001 0.00005 -0.00013 -0.00009 -1.03012 D49 1.01193 0.00001 0.00004 -0.00006 -0.00002 1.01192 D50 -1.05256 0.00000 0.00004 -0.00012 -0.00008 -1.05263 D51 3.12927 0.00001 0.00007 -0.00011 -0.00003 3.12924 D52 -1.05078 0.00000 0.00007 -0.00009 -0.00003 -1.05081 D53 -3.11528 -0.00001 0.00007 -0.00015 -0.00009 -3.11536 D54 1.06655 -0.00000 0.00010 -0.00014 -0.00004 1.06651 D55 0.98089 -0.00001 0.00048 0.00010 0.00058 0.98146 D56 3.12751 -0.00000 0.00051 0.00012 0.00063 3.12814 D57 -1.10613 -0.00000 0.00064 0.00007 0.00071 -1.10542 D58 3.10277 -0.00000 0.00044 0.00008 0.00052 3.10329 D59 -1.03379 0.00000 0.00047 0.00010 0.00057 -1.03322 D60 1.01575 0.00000 0.00060 0.00006 0.00065 1.01641 D61 -1.12456 0.00001 0.00052 0.00011 0.00063 -1.12393 D62 1.02207 0.00001 0.00055 0.00013 0.00068 1.02275 D63 3.07161 0.00001 0.00068 0.00009 0.00076 3.07237 D64 -2.86631 -0.00001 0.00056 0.00081 0.00137 -2.86494 D65 1.35626 -0.00001 0.00053 0.00079 0.00133 1.35759 D66 -0.73982 -0.00001 0.00040 0.00084 0.00125 -0.73857 D67 1.27050 0.00000 0.00083 0.00088 0.00170 1.27220 D68 -0.79011 0.00001 0.00079 0.00085 0.00165 -0.78846 D69 -2.88619 0.00000 0.00067 0.00091 0.00157 -2.88462 D70 -0.76882 0.00000 0.00054 0.00089 0.00144 -0.76739 D71 -2.82943 0.00000 0.00051 0.00087 0.00139 -2.82804 D72 1.35767 -0.00000 0.00038 0.00093 0.00131 1.35898 D73 -0.87811 0.00001 -0.00048 0.00035 -0.00012 -0.87823 D74 -2.94601 -0.00000 -0.00043 0.00026 -0.00016 -2.94617 D75 1.22062 0.00002 -0.00044 0.00033 -0.00009 1.22053 D76 1.23263 -0.00001 -0.00066 0.00033 -0.00034 1.23229 D77 -0.83527 -0.00002 -0.00062 0.00024 -0.00037 -0.83565 D78 -2.95182 -0.00000 -0.00063 0.00031 -0.00030 -2.95212 D79 -2.98321 0.00000 -0.00062 0.00037 -0.00026 -2.98347 D80 1.23207 -0.00001 -0.00058 0.00029 -0.00030 1.23177 D81 -0.88448 0.00000 -0.00059 0.00035 -0.00022 -0.88471 D82 -0.68492 -0.00001 0.00150 -0.00059 0.00091 -0.68400 D83 1.40917 -0.00002 0.00114 -0.00079 0.00034 1.40951 D84 -2.83416 -0.00000 0.00145 -0.00064 0.00080 -2.83336 D85 1.40431 -0.00001 0.00150 -0.00060 0.00091 1.40521 D86 -2.78479 -0.00001 0.00114 -0.00081 0.00033 -2.78446 D87 -0.74494 -0.00000 0.00145 -0.00065 0.00080 -0.74414 D88 -2.81333 -0.00000 0.00151 -0.00051 0.00100 -2.81233 D89 -0.71924 -0.00001 0.00115 -0.00072 0.00043 -0.71882 D90 1.32061 0.00000 0.00146 -0.00056 0.00089 1.32150 Item Value Threshold Converged? Maximum Force 0.000260 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.015815 0.001800 NO RMS Displacement 0.003259 0.001200 NO Predicted change in Energy=-9.473973D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Mar 23 10:45:59 2018, MaxMem= 31457280000 cpu: 1.1 elap: 0.1 (Enter /apps/gaussian/g16-a03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.348863 1.210911 -0.369251 2 6 0 1.555307 1.027372 0.588342 3 6 0 0.707600 -0.161015 0.322995 4 6 0 -0.704577 -0.069224 0.005724 5 1 0 -0.847010 1.890585 -1.030698 6 1 0 1.111174 1.908319 1.010989 7 6 0 2.854066 1.134099 -0.178882 8 1 0 2.649592 1.371339 -1.223154 9 1 0 3.468212 1.933013 0.221642 10 6 0 3.620904 -0.207571 -0.120342 11 1 0 4.503760 -0.154852 -0.748830 12 1 0 3.948864 -0.384368 0.899202 13 6 0 2.719202 -1.372603 -0.571271 14 1 0 3.271214 -2.306081 -0.530944 15 1 0 2.409866 -1.213889 -1.599767 16 6 0 1.459591 -1.475471 0.326876 17 1 0 0.832836 -2.289328 -0.012865 18 1 0 1.782004 -1.704694 1.341117 19 6 0 -1.618202 -1.277636 0.140713 20 1 0 -1.428222 -1.994721 -0.654643 21 1 0 -1.406173 -1.778876 1.081536 22 6 0 -3.108722 -0.863598 0.123521 23 1 0 -3.713166 -1.683151 0.495690 24 1 0 -3.424125 -0.656269 -0.893896 25 6 0 -3.310327 0.399921 0.981563 26 1 0 -2.849370 0.246093 1.952073 27 1 0 -4.364453 0.593606 1.143661 28 6 0 -2.657762 1.611149 0.273763 29 1 0 -3.334040 1.978095 -0.494399 30 1 0 -2.512931 2.425057 0.981782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.063475 0.000000 3 C 2.567183 1.483671 0.000000 4 C 1.481370 2.578575 1.450287 0.000000 5 H 1.072998 3.022839 2.908326 2.221556 0.000000 6 H 2.905723 1.073290 2.217735 2.866739 2.829008 7 C 4.207939 1.512216 2.556661 3.761118 3.872444 8 H 4.091764 2.144130 2.917194 3.851729 3.540180 9 H 4.906608 2.147990 3.466440 4.633330 4.493472 10 C 5.174227 2.508786 2.947211 4.329529 5.019288 11 H 6.021843 3.446601 3.944576 5.263408 5.735329 12 H 5.676249 2.796204 3.299650 4.748909 5.648037 13 C 4.823331 2.908477 2.512808 3.708637 4.855650 14 H 5.808657 3.912678 3.450020 4.593306 5.900977 15 H 4.639168 3.246744 2.775477 3.686139 4.535288 16 C 3.948247 2.518283 1.514364 2.600825 4.300435 17 H 4.139867 3.447305 2.158287 2.700527 4.618391 18 H 4.607434 2.842929 2.138658 3.262074 5.046112 19 C 2.554501 3.947733 2.586392 1.520917 3.464760 20 H 3.219289 4.424873 2.979931 2.160389 3.946495 21 H 3.323688 4.109578 2.767832 2.138345 4.270731 22 C 2.764691 5.054206 3.885580 2.534722 3.746076 23 H 3.835837 5.925566 4.678663 3.449120 4.828696 24 H 2.840480 5.461357 4.335580 2.924017 3.625838 25 C 2.515898 4.921658 4.110000 2.821753 3.512721 26 H 2.927617 4.676680 3.933404 2.913389 3.951041 27 H 3.429832 5.961551 5.193137 3.889593 4.333867 28 C 1.512241 4.264939 3.803768 2.590449 2.249117 29 H 2.131938 5.097246 4.645297 3.369824 2.545701 30 H 2.157428 4.319593 4.182534 3.231760 2.666652 6 7 8 9 10 6 H 0.000000 7 C 2.247861 0.000000 8 H 2.765226 1.090228 0.000000 9 H 2.485821 1.084370 1.753013 0.000000 10 C 3.472123 1.546462 2.156988 2.173101 0.000000 11 H 4.343188 2.169731 2.447894 2.524551 1.084995 12 H 3.649848 2.160229 3.045490 2.461782 1.085488 13 C 3.981677 2.540810 2.821173 3.480924 1.540683 14 H 4.980411 3.483217 3.793281 4.309885 2.166708 15 H 4.272099 2.780158 2.623492 3.786901 2.160553 16 C 3.469789 3.001700 3.452972 3.957701 2.545358 17 H 4.329664 3.979043 4.262146 4.982807 3.481176 18 H 3.689561 3.393885 4.097581 4.162864 2.785460 19 C 4.284528 5.091148 5.204927 6.015515 5.353636 20 H 4.945359 5.324833 5.318094 6.337983 5.382662 21 H 4.465134 5.312599 5.628915 6.186855 5.402315 22 C 5.126271 6.295799 6.321919 7.147498 6.765922 23 H 6.036427 7.177776 7.264229 8.045119 7.506358 24 H 5.547489 6.567521 6.411680 7.446685 7.101559 25 C 4.671810 6.315488 6.428458 6.991169 7.044516 26 H 4.397106 6.152942 6.448785 6.764018 6.809196 27 H 5.632812 7.358550 7.443353 7.999673 8.124377 28 C 3.851843 5.550919 5.519626 6.134645 6.548641 29 H 4.693719 6.253362 6.058308 6.839984 7.299883 30 H 3.660876 5.640777 5.711717 6.049297 6.765303 11 12 13 14 15 11 H 0.000000 12 H 1.754023 0.000000 13 C 2.167739 2.156610 0.000000 14 H 2.488861 2.489479 1.085230 0.000000 15 H 2.496006 3.049830 1.085672 1.754191 0.000000 16 C 3.488286 2.777506 1.550442 2.169734 2.164117 17 H 4.309678 3.764355 2.170387 2.492865 2.482308 18 H 3.765348 2.575622 2.155423 2.466582 3.046949 19 C 6.287317 5.689064 4.396478 5.041351 4.388470 20 H 6.211473 5.824149 4.194652 4.711363 4.029129 21 H 6.396484 5.536634 4.462684 4.975539 4.697952 22 C 7.695012 7.116239 5.891225 6.573635 5.791998 23 H 8.449994 7.781796 6.527649 7.086860 6.488657 24 H 7.945051 7.592765 6.193359 6.905156 5.902935 25 C 8.022593 7.301900 6.473667 7.275082 6.479835 26 H 7.843734 6.908111 6.324274 7.080997 6.512041 27 H 9.098732 8.374212 7.548851 8.337620 7.528933 28 C 7.446600 6.929701 6.207141 7.151573 6.096869 29 H 8.126827 7.782291 6.919165 7.873048 6.663562 30 H 7.673650 7.046594 6.649016 7.624195 6.643814 16 17 18 19 20 16 C 0.000000 17 H 1.081947 0.000000 18 H 1.088659 1.753848 0.000000 19 C 3.089758 2.656067 3.631081 0.000000 20 H 3.093940 2.368766 3.791137 1.087610 0.000000 21 H 2.978954 2.543901 3.199587 1.086898 1.749684 22 C 4.613592 4.193708 5.109715 1.547053 2.170037 23 H 5.179676 4.614348 5.559866 2.163175 2.577074 24 H 5.100201 4.643792 5.761793 2.172066 2.415020 25 C 5.166994 5.038526 5.521823 2.526759 3.457426 26 H 4.916522 4.883439 5.062456 2.668060 3.719660 27 H 6.234397 6.054805 6.565067 3.471216 4.307527 28 C 5.146128 5.242151 5.643189 3.073022 3.921224 29 H 5.964940 5.983781 6.565514 3.734602 4.409205 30 H 5.605707 5.865910 5.969124 3.901009 4.836209 21 22 23 24 25 21 H 0.000000 22 C 2.157361 0.000000 23 H 2.382141 1.084219 0.000000 24 H 3.038866 1.085172 1.751850 0.000000 25 C 2.895334 1.540571 2.176589 2.155419 0.000000 26 H 2.634607 2.154595 2.566939 3.040417 1.085373 27 H 3.792619 2.177381 2.455130 2.568665 1.083961 28 C 3.702870 2.519982 3.466344 2.663066 1.547222 29 H 4.507226 2.916815 3.811658 2.666006 2.160940 30 H 4.348324 3.450628 4.307462 3.720620 2.176469 26 27 28 29 30 26 H 0.000000 27 H 1.752077 0.000000 28 C 2.171824 2.169081 0.000000 29 H 3.036439 2.379454 1.087233 0.000000 30 H 2.408847 2.609320 1.088446 1.747314 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 RotChk: IX=2 Diff= 6.03D-04 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 -1.411569 1.102390 -0.640536 2 6 0 1.406574 1.188044 0.557634 3 6 0 0.684907 -0.073774 0.260495 4 6 0 -0.698179 -0.109328 -0.174411 5 1 0 -0.913240 1.805969 -1.279261 6 1 0 0.857403 2.038191 0.914863 7 6 0 2.752298 1.385715 -0.103237 8 1 0 2.617936 1.579673 -1.167626 9 1 0 3.262643 2.243070 0.321438 10 6 0 3.619171 0.115461 0.059651 11 1 0 4.544617 0.227508 -0.495514 12 1 0 3.873277 -0.008446 1.107678 13 6 0 2.857639 -1.132114 -0.427513 14 1 0 3.479156 -2.014351 -0.313067 15 1 0 2.624270 -1.024862 -1.482369 16 6 0 1.539414 -1.319487 0.366871 17 1 0 1.012644 -2.191334 0.002171 18 1 0 1.792771 -1.496213 1.410785 19 6 0 -1.517468 -1.387050 -0.077555 20 1 0 -1.202674 -2.104404 -0.832011 21 1 0 -1.345157 -1.845835 0.892586 22 6 0 -3.030191 -1.101018 -0.229963 23 1 0 -3.594461 -1.959557 0.116508 24 1 0 -3.274517 -0.945587 -1.275785 25 6 0 -3.406755 0.161177 0.569050 26 1 0 -3.018326 0.070216 1.578448 27 1 0 -4.483148 0.268902 0.637920 28 6 0 -2.798559 1.405882 -0.119939 29 1 0 -3.435422 1.695796 -0.952063 30 1 0 -2.781461 2.245888 0.572023 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1359956 0.5078231 0.4354961 Leave Link 202 at Fri Mar 23 10:45:59 2018, MaxMem= 31457280000 cpu: 0.2 elap: 0.0 (Enter /apps/gaussian/g16-a03/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 144 symmetry adapted cartesian basis functions of A symmetry. There are 144 symmetry adapted basis functions of A symmetry. 144 basis functions, 234 primitive gaussians, 144 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 694.8681753717 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Fri Mar 23 10:45:59 2018, MaxMem= 31457280000 cpu: 1.0 elap: 0.1 (Enter /apps/gaussian/g16-a03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 6.24D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Leave Link 302 at Fri Mar 23 10:45:59 2018, MaxMem= 31457280000 cpu: 2.7 elap: 0.1 (Enter /apps/gaussian/g16-a03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 23 10:46:00 2018, MaxMem= 31457280000 cpu: 0.8 elap: 0.1 (Enter /apps/gaussian/g16-a03/l401.exe) Initial guess from the checkpoint file: "CAS_S1_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000013 -0.000045 0.000061 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Fri Mar 23 10:46:00 2018, MaxMem= 31457280000 cpu: 2.7 elap: 0.1 (Enter /apps/gaussian/g16-a03/l405.exe) Truncation Level= 99999 a= 2 b= 0 c= 2 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 4 no. active ELECTRONS (N)= 4 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 BOTTOM WEIGHT= 6 TOP WEIGHT= 14 Configuration 1 Symmetry 1 1100 Configuration 2 Symmetry 1 1ab0 Configuration 3 Symmetry 1 1010 Configuration 4 Symmetry 1 a1b0 Configuration 5 Symmetry 1 1a0b Configuration 6 Symmetry 1 ab10 Configuration 7 Symmetry 1 10ab Configuration 8 Symmetry 1 a10b Configuration 9 Symmetry 1 0110 Configuration 10 Symmetry 1 abab Configuration 11 Symmetry 1 1001 Configuration 12 Symmetry 1 aabb Configuration 13 Symmetry 1 01ab Configuration 14 Symmetry 1 ab01 Configuration 15 Symmetry 1 a01b Configuration 16 Symmetry 1 0101 Configuration 17 Symmetry 1 0a1b Configuration 18 Symmetry 1 a0b1 Configuration 19 Symmetry 1 0ab1 Configuration 20 Symmetry 1 0011 NO OF BASIS FUNCTIONS = 20 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 20 TERTIARY SPACE = 20 NO. OF ORBITALS = 4 NO. OF ELECTRONS = 4 NO. OF WEIGHTS = 9 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 3693 LenMCI= 1527. Leave Link 405 at Fri Mar 23 10:46:24 2018, MaxMem= 31457280000 cpu: 574.1 elap: 23.9 (Enter /apps/gaussian/g16-a03/l510.exe) Enter MCSCF program. NBasis= 144 NCore= 43 NVal= 4 NVirt= 97 IFrame=0 Acc= 1.00D-08. Memory needed for Incore Integrals: 60912900 Integrals KEPT IN MEMORY IBUJAK length= 229680 Integral file not found: evaluate integrals FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 2ND ORD PT ENERGY CV -0.000005 CU -0.000013 UV -0.000007 TOTAL -462.167627 ITN= 1 MaxIt= 64 E= -462.1676023243 DE=-4.62D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -462.1676352745 DE=-3.30D-05 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -462.1676401245 DE=-4.85D-06 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -462.1676413697 DE=-1.25D-06 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -462.1676417814 DE=-4.12D-07 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -462.1676419325 DE=-1.51D-07 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -462.1676419905 DE=-5.80D-08 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -462.1676420131 DE=-2.27D-08 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -462.1676420221 DE=-8.99D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -462.2792514 ( 1) 0.7909078 ( 3)-0.3892036 ( 4)-0.3505808 ( 10)-0.2255053 ( 16)-0.1342415 ( 12) 0.0941143 ( 5)-0.0833801 ( 17)-0.0820527 ( 20) 0.0704734 ( 18)-0.0485703 ( 9) 0.0266599 ( 11)-0.0234468 ( 7) 0.0072795 ( 6) 0.0039696 ( 15) 0.0018654 ( 14) 0.0015903 ( 19) 0.0008442 ( 2) 0.0008019 ( 8) 0.0006548 ( 13)-0.0000511 ( ( 2) EIGENVALUE -462.1676420 3.0370 eV ( 4) 0.6306678 ( 3)-0.4823236 ( 5)-0.3788347 ( 10) 0.3494308 ( 18) 0.1919036 ( 11) 0.1691038 ( 16)-0.1188431 ( 1) 0.0845131 ( 17)-0.0799845 ( 9) 0.0778736 ( 20) 0.0642555 ( 12)-0.0211371 ( 6)-0.0109404 ( 2)-0.0094131 ( 7)-0.0065610 ( 13) 0.0026178 ( 8)-0.0025012 ( 14) 0.0024139 ( 15)-0.0020280 ( 19) 0.0018596 ( Final one electron symbolic density matrix: 1 2 3 4 1 0.138130D+01 2 0.215544D-04 0.112285D+01 3 -0.261578D-05 -0.202373D-04 0.105596D+01 4 -0.425124D-05 0.269277D-06 -0.167234D-04 0.439892D+00 MCSCF converged. Leave Link 510 at Fri Mar 23 10:47:10 2018, MaxMem= 31457280000 cpu: 1007.9 elap: 42.0 (Enter /apps/gaussian/g16-a03/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. Leave Link 701 at Fri Mar 23 10:47:14 2018, MaxMem= 31457280000 cpu: 2.7 elap: 0.1 (Enter /apps/gaussian/g16-a03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 23 10:47:14 2018, MaxMem= 31457280000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-a03/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 300000000 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 300000000 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Mar 23 10:47:14 2018, MaxMem= 31457280000 cpu: 13.3 elap: 0.6 (Enter /apps/gaussian/g16-a03/l716.exe) Dipole =-5.52461499D-02-6.08634683D-02-5.86919681D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035387 0.000002892 -0.000032754 2 6 -0.000170475 -0.000264390 -0.000080055 3 6 0.000268395 0.000243653 0.000097912 4 6 -0.000105801 0.000002200 0.000001626 5 1 -0.000013783 -0.000021151 0.000014232 6 1 0.000010994 0.000011571 0.000004449 7 6 -0.000001373 0.000010272 -0.000004511 8 1 -0.000000990 -0.000000341 -0.000001499 9 1 -0.000007885 -0.000002344 0.000004565 10 6 0.000001401 -0.000006563 -0.000007849 11 1 0.000001199 0.000004238 -0.000001236 12 1 -0.000003248 -0.000003374 -0.000002209 13 6 0.000009871 0.000011072 -0.000002767 14 1 -0.000004574 -0.000003758 0.000004324 15 1 0.000003407 0.000002766 0.000001796 16 6 -0.000020003 -0.000002614 0.000012072 17 1 0.000002302 0.000005121 0.000005202 18 1 0.000000803 0.000000726 0.000005180 19 6 -0.000010801 0.000020920 -0.000023115 20 1 0.000002922 -0.000004998 -0.000008006 21 1 -0.000000110 0.000000973 -0.000003880 22 6 0.000005713 0.000015478 0.000005522 23 1 0.000008124 0.000004812 -0.000003145 24 1 -0.000005119 0.000003771 -0.000004113 25 6 0.000011630 0.000020858 -0.000019998 26 1 0.000009367 -0.000005979 0.000002828 27 1 0.000005063 0.000006735 0.000002570 28 6 -0.000019286 -0.000046901 0.000061756 29 1 -0.000006686 -0.000008348 -0.000017304 30 1 -0.000006445 0.000002702 -0.000011595 ------------------------------------------------------------------- Cartesian Forces: Max 0.000268395 RMS 0.000054990 Leave Link 716 at Fri Mar 23 10:47:15 2018, MaxMem= 31457280000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-a03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000287065 RMS 0.000024574 Search for a local minimum. Step number 29 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .24574D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 23 24 25 26 27 28 29 DE= -1.62D-06 DEPred=-9.47D-07 R= 1.71D+00 TightC=F SS= 1.41D+00 RLast= 3.90D-02 DXNew= 5.0454D+00 1.1690D-01 Trust test= 1.71D+00 RLast= 3.90D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00029 0.00175 0.00262 0.00322 0.00471 Eigenvalues --- 0.00548 0.00659 0.00821 0.00914 0.01302 Eigenvalues --- 0.01426 0.02806 0.03002 0.03056 0.03559 Eigenvalues --- 0.04240 0.04434 0.04619 0.04873 0.04887 Eigenvalues --- 0.05012 0.05265 0.05321 0.05758 0.05977 Eigenvalues --- 0.06123 0.06411 0.07177 0.07419 0.07777 Eigenvalues --- 0.07942 0.08132 0.08329 0.08492 0.08938 Eigenvalues --- 0.09010 0.09077 0.09214 0.09498 0.11199 Eigenvalues --- 0.11599 0.11994 0.12085 0.13283 0.15257 Eigenvalues --- 0.16491 0.17306 0.18301 0.19165 0.22614 Eigenvalues --- 0.22785 0.23252 0.23643 0.24748 0.25198 Eigenvalues --- 0.26961 0.27629 0.28087 0.28591 0.29771 Eigenvalues --- 0.29846 0.30653 0.31617 0.35049 0.35230 Eigenvalues --- 0.35321 0.35340 0.35424 0.35449 0.35468 Eigenvalues --- 0.35499 0.35530 0.35630 0.35658 0.35801 Eigenvalues --- 0.35879 0.35896 0.36028 0.36309 0.36757 Eigenvalues --- 0.37185 0.41882 0.49515 0.60566 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-5.19327253D-07. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -1.62D-06 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1106248994D-02 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 2.11D-09 Info= 0 Equed=N FErr= 6.48D-09 BErr= 1.07D-16 DIIS inversion failure, remove point 10. InvSVX: RCond= 2.85D-09 Info= 0 Equed=N FErr= 5.29D-09 BErr= 8.27D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 4.87D-09 Info= 0 Equed=N FErr= 2.67D-09 BErr= 7.26D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 1.06D-08 Info= 0 Equed=N FErr= 1.10D-09 BErr= 8.24D-17 DIIS inversion failure, remove point 7. InvSVX: RCond= 1.20D-08 Info= 0 Equed=N FErr= 6.76D-10 BErr= 6.07D-17 DIIS inversion failure, remove point 6. InvSVX: RCond= 1.19D-07 Info= 0 Equed=N FErr= 3.84D-11 BErr= 4.65D-17 RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.42684 -0.36659 -0.79025 1.20217 -0.47216 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00427677 RMS(Int)= 0.00003451 Iteration 2 RMS(Cart)= 0.00002153 RMS(Int)= 0.00003371 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003371 ITry= 1 IFail=0 DXMaxC= 2.02D-02 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79938 -0.00002 0.00015 -0.00004 0.00009 2.79947 R2 2.02767 -0.00003 0.00013 -0.00014 -0.00000 2.02767 R3 2.85772 0.00002 0.00017 -0.00011 0.00003 2.85775 R4 2.80373 -0.00029 -0.00022 -0.00033 -0.00055 2.80318 R5 2.02822 0.00001 -0.00007 0.00004 -0.00003 2.02819 R6 2.85767 0.00000 -0.00017 0.00006 -0.00011 2.85757 R7 2.74065 0.00009 0.00037 0.00005 0.00043 2.74107 R8 2.86173 -0.00001 -0.00005 0.00002 -0.00004 2.86169 R9 2.87412 -0.00002 -0.00004 0.00001 -0.00003 2.87409 R10 2.06023 0.00000 0.00001 -0.00000 0.00001 2.06024 R11 2.04916 -0.00000 -0.00000 -0.00001 -0.00001 2.04915 R12 2.92239 -0.00001 -0.00002 -0.00001 -0.00002 2.92237 R13 2.05034 0.00000 -0.00000 0.00000 0.00000 2.05034 R14 2.05127 -0.00000 -0.00000 -0.00000 -0.00000 2.05127 R15 2.91147 -0.00003 -0.00009 -0.00001 -0.00009 2.91138 R16 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R17 2.05162 -0.00000 -0.00000 -0.00000 -0.00000 2.05162 R18 2.92991 0.00000 -0.00006 0.00004 -0.00002 2.92989 R19 2.04458 -0.00001 -0.00004 -0.00002 -0.00006 2.04453 R20 2.05727 0.00000 0.00006 0.00000 0.00006 2.05733 R21 2.05528 0.00001 -0.00000 0.00002 0.00001 2.05530 R22 2.05394 -0.00000 0.00002 -0.00000 0.00001 2.05395 R23 2.92351 -0.00001 -0.00012 -0.00002 -0.00011 2.92339 R24 2.04888 -0.00001 -0.00003 -0.00001 -0.00003 2.04884 R25 2.05068 0.00001 0.00004 0.00000 0.00005 2.05073 R26 2.91126 -0.00002 -0.00008 -0.00007 -0.00013 2.91112 R27 2.05106 0.00001 0.00001 0.00000 0.00002 2.05107 R28 2.04839 -0.00000 -0.00001 0.00000 -0.00000 2.04839 R29 2.92383 -0.00005 -0.00047 -0.00009 -0.00056 2.92327 R30 2.05457 0.00001 0.00006 0.00002 0.00008 2.05465 R31 2.05686 -0.00001 -0.00009 0.00002 -0.00007 2.05680 A1 2.09440 0.00000 -0.00012 -0.00002 0.00015 2.09455 A2 2.09154 -0.00001 0.00104 -0.00008 0.00110 2.09264 A3 2.09358 0.00001 -0.00043 0.00012 -0.00003 2.09355 A4 2.08453 -0.00000 0.00012 0.00007 0.00019 2.08472 A5 2.04485 0.00003 0.00040 -0.00005 0.00034 2.04519 A6 2.09123 -0.00003 -0.00002 -0.00016 -0.00019 2.09104 A7 2.14692 -0.00000 -0.00016 0.00014 0.00003 2.14695 A8 1.99442 0.00003 0.00005 -0.00004 0.00004 1.99445 A9 2.14007 -0.00002 0.00019 -0.00010 0.00014 2.14021 A10 2.13361 0.00000 -0.00080 0.00005 -0.00070 2.13290 A11 2.03510 -0.00001 0.00108 -0.00006 0.00097 2.03607 A12 2.11206 0.00001 -0.00015 -0.00001 -0.00012 2.11194 A13 1.91797 -0.00000 0.00004 -0.00002 0.00001 1.91799 A14 1.92946 -0.00000 -0.00009 -0.00005 -0.00015 1.92931 A15 1.92350 -0.00000 0.00016 -0.00002 0.00014 1.92364 A16 1.87517 0.00000 -0.00003 0.00003 -0.00000 1.87516 A17 1.89447 0.00001 -0.00008 0.00004 -0.00004 1.89442 A18 1.92236 -0.00000 0.00000 0.00002 0.00003 1.92239 A19 1.91708 0.00001 0.00001 0.00001 0.00002 1.91710 A20 1.90358 0.00001 0.00005 0.00001 0.00005 1.90364 A21 1.93344 -0.00003 -0.00019 0.00000 -0.00019 1.93326 A22 1.88193 -0.00000 0.00004 0.00000 0.00004 1.88197 A23 1.92136 0.00002 0.00008 0.00001 0.00009 1.92145 A24 1.90558 -0.00000 0.00002 -0.00003 -0.00001 1.90557 A25 1.91970 0.00001 0.00008 0.00001 0.00008 1.91978 A26 1.91079 0.00000 -0.00003 -0.00002 -0.00005 1.91073 A27 1.93489 -0.00002 0.00001 0.00002 0.00003 1.93492 A28 1.88166 -0.00000 0.00001 0.00000 0.00001 1.88167 A29 1.91203 0.00000 -0.00010 -0.00002 -0.00012 1.91192 A30 1.90392 0.00001 0.00003 0.00001 0.00004 1.90396 A31 1.92235 -0.00000 0.00031 -0.00002 0.00028 1.92262 A32 1.94384 0.00000 0.00007 0.00001 0.00009 1.94394 A33 1.90944 -0.00000 -0.00011 -0.00001 -0.00013 1.90932 A34 1.91626 -0.00000 -0.00012 -0.00000 -0.00011 1.91614 A35 1.88920 0.00001 -0.00003 -0.00000 -0.00003 1.88917 A36 1.88149 -0.00000 -0.00013 0.00002 -0.00011 1.88138 A37 1.93266 -0.00001 -0.00014 0.00003 -0.00011 1.93255 A38 1.90292 0.00000 -0.00007 -0.00000 -0.00008 1.90284 A39 1.94457 0.00001 0.00060 -0.00005 0.00055 1.94511 A40 1.87012 0.00000 -0.00009 -0.00002 -0.00010 1.87002 A41 1.91412 0.00000 -0.00010 0.00005 -0.00006 1.91406 A42 1.89757 -0.00001 -0.00022 -0.00001 -0.00022 1.89735 A43 1.90817 -0.00000 -0.00016 0.00005 -0.00013 1.90804 A44 1.91939 0.00001 0.00005 0.00003 0.00007 1.91946 A45 1.91707 -0.00000 0.00017 -0.00010 0.00011 1.91717 A46 1.87991 0.00000 -0.00002 -0.00003 -0.00004 1.87986 A47 1.93458 0.00000 0.00012 0.00003 0.00014 1.93472 A48 1.90441 -0.00000 -0.00015 0.00003 -0.00014 1.90426 A49 1.90308 0.00001 0.00023 -0.00001 0.00022 1.90330 A50 1.93596 0.00000 0.00002 0.00007 0.00010 1.93606 A51 1.90929 -0.00002 -0.00047 -0.00010 -0.00058 1.90871 A52 1.88033 -0.00000 0.00014 0.00000 0.00014 1.88048 A53 1.91865 0.00001 0.00016 -0.00001 0.00015 1.91880 A54 1.91632 -0.00000 -0.00006 0.00005 -0.00001 1.91630 A55 1.93091 0.00001 0.00035 -0.00004 0.00025 1.93116 A56 1.90422 -0.00000 0.00012 -0.00004 0.00010 1.90432 A57 1.93835 -0.00001 -0.00047 0.00017 -0.00028 1.93807 A58 1.90189 -0.00001 -0.00034 -0.00005 -0.00037 1.90152 A59 1.92190 0.00000 0.00033 -0.00003 0.00031 1.92221 A60 1.86500 0.00000 0.00000 -0.00001 -0.00002 1.86498 D1 0.72701 0.00000 0.00655 0.00083 0.00741 0.73441 D2 -2.48863 0.00001 0.00914 0.00060 0.00976 -2.47887 D3 -2.32261 0.00000 -0.00990 0.00052 -0.00939 -2.33200 D4 0.74494 0.00001 -0.00732 0.00029 -0.00704 0.73790 D5 -0.26167 -0.00000 0.00842 0.00006 0.00848 -0.25319 D6 -2.35378 0.00000 0.00855 0.00017 0.00872 -2.34506 D7 1.87812 0.00000 0.00876 0.00011 0.00885 1.88698 D8 2.97185 -0.00000 -0.00810 -0.00024 -0.00832 2.96353 D9 0.87974 0.00000 -0.00797 -0.00013 -0.00808 0.87166 D10 -1.17154 0.00001 -0.00776 -0.00019 -0.00794 -1.17948 D11 0.51264 0.00000 -0.00365 -0.00012 -0.00377 0.50887 D12 -2.69162 -0.00000 0.00020 -0.00010 0.00010 -2.69152 D13 -2.25595 0.00001 -0.00503 0.00033 -0.00471 -2.26066 D14 0.82297 0.00000 -0.00118 0.00035 -0.00083 0.82214 D15 1.25544 -0.00000 0.00060 -0.00022 0.00038 1.25582 D16 -2.96084 -0.00000 0.00052 -0.00023 0.00030 -2.96055 D17 -0.83159 -0.00001 0.00058 -0.00025 0.00034 -0.83125 D18 -1.51166 -0.00000 -0.00082 0.00018 -0.00064 -1.51230 D19 0.55525 -0.00000 -0.00090 0.00017 -0.00073 0.55452 D20 2.68450 -0.00001 -0.00085 0.00015 -0.00069 2.68381 D21 0.23903 -0.00002 -0.00378 0.00024 -0.00354 0.23548 D22 -2.82531 -0.00003 -0.00652 0.00048 -0.00604 -2.83136 D23 -2.83473 -0.00001 -0.00795 0.00021 -0.00774 -2.84247 D24 0.38412 -0.00002 -0.01069 0.00045 -0.01023 0.37388 D25 -0.86480 -0.00001 0.00092 -0.00019 0.00072 -0.86407 D26 -2.99523 -0.00000 0.00080 -0.00019 0.00061 -2.99462 D27 1.20975 -0.00000 0.00099 -0.00021 0.00078 1.21053 D28 2.21440 -0.00001 0.00474 -0.00016 0.00458 2.21898 D29 0.08397 -0.00001 0.00462 -0.00016 0.00447 0.08843 D30 -1.99424 -0.00001 0.00482 -0.00018 0.00463 -1.98961 D31 1.94041 -0.00001 0.00222 -0.00028 0.00196 1.94237 D32 -2.28939 -0.00001 0.00199 -0.00029 0.00172 -2.28767 D33 -0.19500 -0.00001 0.00204 -0.00033 0.00174 -0.19326 D34 -1.27425 0.00000 0.00476 -0.00050 0.00426 -1.26999 D35 0.77913 -0.00000 0.00452 -0.00051 0.00402 0.78315 D36 2.87353 -0.00000 0.00457 -0.00055 0.00403 2.87756 D37 3.04846 -0.00000 -0.00007 -0.00001 -0.00008 3.04839 D38 -1.17570 0.00000 0.00001 0.00001 0.00002 -1.17568 D39 0.92212 -0.00001 -0.00005 -0.00003 -0.00008 0.92204 D40 0.94723 -0.00000 -0.00016 0.00000 -0.00016 0.94708 D41 3.00626 0.00000 -0.00008 0.00002 -0.00006 3.00619 D42 -1.17911 -0.00001 -0.00014 -0.00002 -0.00016 -1.17926 D43 -1.10127 -0.00001 -0.00008 -0.00007 -0.00015 -1.10142 D44 0.95775 -0.00000 0.00000 -0.00006 -0.00005 0.95769 D45 3.05557 -0.00001 -0.00006 -0.00009 -0.00015 3.05542 D46 3.13574 0.00001 -0.00007 0.00018 0.00011 3.13585 D47 1.07119 0.00000 -0.00011 0.00019 0.00008 1.07127 D48 -1.03012 0.00000 -0.00013 0.00017 0.00004 -1.03008 D49 1.01192 0.00001 -0.00001 0.00016 0.00015 1.01206 D50 -1.05263 0.00000 -0.00005 0.00016 0.00011 -1.05252 D51 3.12924 0.00000 -0.00007 0.00015 0.00008 3.12931 D52 -1.05081 0.00000 -0.00011 0.00017 0.00005 -1.05076 D53 -3.11536 -0.00001 -0.00015 0.00017 0.00002 -3.11534 D54 1.06651 -0.00000 -0.00018 0.00016 -0.00001 1.06649 D55 0.98146 -0.00001 -0.00013 -0.00008 -0.00021 0.98125 D56 3.12814 -0.00001 0.00009 -0.00008 0.00001 3.12816 D57 -1.10542 -0.00000 -0.00015 -0.00005 -0.00020 -1.10562 D58 3.10329 -0.00000 -0.00009 -0.00007 -0.00016 3.10312 D59 -1.03322 -0.00000 0.00013 -0.00007 0.00006 -1.03315 D60 1.01641 -0.00000 -0.00011 -0.00005 -0.00016 1.01625 D61 -1.12393 0.00000 -0.00012 -0.00007 -0.00019 -1.12412 D62 1.02275 0.00000 0.00010 -0.00007 0.00004 1.02278 D63 3.07237 0.00000 -0.00014 -0.00004 -0.00018 3.07219 D64 -2.86494 -0.00000 0.00069 0.00009 0.00077 -2.86417 D65 1.35759 -0.00000 0.00078 0.00007 0.00086 1.35845 D66 -0.73857 -0.00000 0.00083 0.00009 0.00093 -0.73765 D67 1.27220 -0.00000 0.00053 0.00005 0.00058 1.27278 D68 -0.78846 -0.00000 0.00063 0.00004 0.00067 -0.78779 D69 -2.88462 -0.00000 0.00068 0.00005 0.00074 -2.88388 D70 -0.76739 -0.00000 0.00082 0.00005 0.00086 -0.76652 D71 -2.82804 -0.00000 0.00091 0.00003 0.00095 -2.82709 D72 1.35898 -0.00000 0.00096 0.00005 0.00102 1.36000 D73 -0.87823 0.00001 0.00046 0.00036 0.00082 -0.87742 D74 -2.94617 0.00000 0.00013 0.00032 0.00045 -2.94573 D75 1.22053 0.00001 0.00051 0.00028 0.00078 1.22132 D76 1.23229 0.00000 0.00044 0.00037 0.00082 1.23311 D77 -0.83565 -0.00000 0.00011 0.00033 0.00045 -0.83520 D78 -2.95212 0.00000 0.00049 0.00029 0.00078 -2.95134 D79 -2.98347 -0.00000 0.00039 0.00037 0.00076 -2.98272 D80 1.23177 -0.00001 0.00006 0.00033 0.00039 1.23216 D81 -0.88471 0.00000 0.00044 0.00029 0.00073 -0.88398 D82 -0.68400 -0.00001 -0.00508 -0.00033 -0.00541 -0.68941 D83 1.40951 -0.00001 -0.00494 -0.00043 -0.00537 1.40413 D84 -2.83336 -0.00001 -0.00495 -0.00050 -0.00544 -2.83880 D85 1.40521 -0.00001 -0.00499 -0.00041 -0.00541 1.39981 D86 -2.78446 -0.00001 -0.00485 -0.00051 -0.00537 -2.78983 D87 -0.74414 -0.00001 -0.00486 -0.00058 -0.00544 -0.74958 D88 -2.81233 -0.00000 -0.00476 -0.00038 -0.00515 -2.81748 D89 -0.71882 -0.00000 -0.00463 -0.00048 -0.00511 -0.72393 D90 1.32150 -0.00000 -0.00464 -0.00055 -0.00518 1.31632 Item Value Threshold Converged? Maximum Force 0.000287 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.020205 0.001800 NO RMS Displacement 0.004267 0.001200 NO Predicted change in Energy=-7.221686D-08 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Mar 23 10:47:15 2018, MaxMem= 31457280000 cpu: 1.3 elap: 0.1 (Enter /apps/gaussian/g16-a03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.349085 1.216495 -0.360759 2 6 0 1.557864 1.029499 0.583935 3 6 0 0.708724 -0.158080 0.321191 4 6 0 -0.704541 -0.065362 0.008019 5 1 0 -0.851678 1.895269 -1.026471 6 1 0 1.115091 1.912059 1.004596 7 6 0 2.857471 1.132574 -0.182238 8 1 0 2.654374 1.367764 -1.227247 9 1 0 3.472259 1.931562 0.217135 10 6 0 3.622454 -0.209977 -0.120000 11 1 0 4.505927 -0.159888 -0.747837 12 1 0 3.949241 -0.385002 0.900224 13 6 0 2.719389 -1.374598 -0.569096 14 1 0 3.269841 -2.308881 -0.526170 15 1 0 2.411244 -1.217676 -1.598223 16 6 0 1.458838 -1.473568 0.328154 17 1 0 0.831258 -2.287241 -0.010409 18 1 0 1.780035 -1.701241 1.343164 19 6 0 -1.616888 -1.275228 0.138343 20 1 0 -1.425374 -1.989437 -0.659242 21 1 0 -1.404805 -1.779371 1.077610 22 6 0 -3.108027 -0.863624 0.121710 23 1 0 -3.711125 -1.685224 0.491493 24 1 0 -3.423505 -0.654179 -0.895276 25 6 0 -3.312139 0.397344 0.982776 26 1 0 -2.850627 0.242435 1.952860 27 1 0 -4.366623 0.588629 1.145385 28 6 0 -2.662258 1.610911 0.277156 29 1 0 -3.337460 1.974355 -0.493671 30 1 0 -2.523623 2.425888 0.985132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.062314 0.000000 3 C 2.566922 1.483380 0.000000 4 C 1.481415 2.578541 1.450514 0.000000 5 H 1.072996 3.024708 2.909861 2.221687 0.000000 6 H 2.901753 1.073273 2.217578 2.866081 2.827313 7 C 4.211179 1.512159 2.556627 3.762868 3.879719 8 H 4.098947 2.144094 2.917432 3.855132 3.551193 9 H 4.908222 2.147829 3.466202 4.634339 4.499368 10 C 5.177740 2.508856 2.947400 4.331303 5.027088 11 H 6.027058 3.446641 3.944816 5.265855 5.745019 12 H 5.676895 2.796344 3.299655 4.749304 5.653372 13 C 4.828007 2.908316 2.513026 3.710857 4.863511 14 H 5.812927 3.912541 3.450114 4.595046 5.908646 15 H 4.647213 3.246517 2.775872 3.689981 4.545766 16 C 3.949110 2.518050 1.514340 2.601103 4.303784 17 H 4.141595 3.447022 2.158309 2.701067 4.621477 18 H 4.605207 2.843014 2.138570 3.260649 5.047372 19 C 2.555290 3.948338 2.586489 1.520901 3.463292 20 H 3.220701 4.422575 2.978169 2.160301 3.943973 21 H 3.323736 4.112283 2.769072 2.138276 4.270373 22 C 2.766505 5.056491 3.886537 2.535131 3.744452 23 H 3.837387 5.927943 4.679342 3.449239 4.827068 24 H 2.844002 5.462314 4.336038 2.924964 3.623699 25 C 2.515884 4.927029 4.112606 2.822023 3.512082 26 H 2.925107 4.682757 3.935954 2.912530 3.950198 27 H 3.430484 5.967339 5.195770 3.890007 4.333487 28 C 1.512257 4.271016 3.807202 2.591328 2.249112 29 H 2.132053 5.100802 4.645738 3.368145 2.543470 30 H 2.157218 4.332366 4.191154 3.235758 2.668988 6 7 8 9 10 6 H 0.000000 7 C 2.247679 0.000000 8 H 2.765280 1.090233 0.000000 9 H 2.485300 1.084364 1.753011 0.000000 10 C 3.471976 1.546452 2.156952 2.173111 0.000000 11 H 4.343012 2.169739 2.447816 2.524639 1.084995 12 H 3.649628 2.160259 3.045489 2.461827 1.085486 13 C 3.981506 2.540597 2.820981 3.480757 1.540634 14 H 4.980213 3.483094 3.793155 4.309853 2.166727 15 H 4.271993 2.779893 2.623210 3.786685 2.160470 16 C 3.469611 3.001441 3.452788 3.957411 2.545337 17 H 4.329539 3.978717 4.261866 4.982465 3.481064 18 H 3.689541 3.393850 4.097593 4.162790 2.785538 19 C 4.286363 5.091186 5.205182 6.015741 5.352776 20 H 4.944086 5.321395 5.313922 6.334752 5.379389 21 H 4.470108 5.313533 5.629721 6.188473 5.400981 22 C 5.130169 6.297964 6.324874 7.149988 6.766465 23 H 6.041199 7.179161 7.265974 8.047200 7.505442 24 H 5.549230 6.568985 6.413974 7.448160 7.102387 25 C 4.679231 6.321543 6.436240 6.997720 7.047945 26 H 4.406106 6.159007 6.456352 6.770877 6.811916 27 H 5.640965 7.365188 7.451902 8.007072 8.127996 28 C 3.858527 5.559430 5.530726 6.143185 6.555225 29 H 4.698287 6.259613 6.066973 6.846850 7.304200 30 H 3.674866 5.656110 5.729389 6.065046 6.778153 11 12 13 14 15 11 H 0.000000 12 H 1.754046 0.000000 13 C 2.167761 2.156557 0.000000 14 H 2.489019 2.489477 1.085230 0.000000 15 H 2.495951 3.049757 1.085670 1.754199 0.000000 16 C 3.488304 2.777472 1.550433 2.169643 2.164137 17 H 4.309596 3.764251 2.170273 2.492622 2.482232 18 H 3.765440 2.575682 2.155417 2.466406 3.046969 19 C 6.286348 5.688125 4.394729 5.038863 4.386892 20 H 6.207691 5.821738 4.191087 4.707950 4.024542 21 H 6.394665 5.535481 4.459199 4.970393 4.694445 22 C 7.695690 7.116192 5.890422 6.571583 5.791880 23 H 8.448819 7.780672 6.524787 7.082265 6.486056 24 H 7.946191 7.593001 6.193589 6.904720 5.903894 25 C 8.026686 7.303870 6.475138 7.274822 6.482820 26 H 7.846943 6.909408 6.324566 7.079190 6.513786 27 H 9.103116 8.376256 7.550184 8.336981 7.531906 28 C 7.454477 6.934249 6.212208 7.155411 6.103964 29 H 8.132547 7.784955 6.921459 7.874236 6.667586 30 H 7.687912 7.057356 6.659466 7.633236 6.655989 16 17 18 19 20 16 C 0.000000 17 H 1.081917 0.000000 18 H 1.088691 1.753777 0.000000 19 C 3.087954 2.653247 3.629348 0.000000 20 H 3.091884 2.366867 3.790426 1.087617 0.000000 21 H 2.975845 2.538050 3.196847 1.086905 1.749630 22 C 4.612038 4.190716 5.107514 1.546993 2.169944 23 H 5.176871 4.609510 5.556837 2.163016 2.577090 24 H 5.099554 4.642509 5.760537 2.172081 2.414778 25 C 5.166339 5.035986 5.519436 2.526745 3.457286 26 H 4.914857 4.879545 5.058916 2.667937 3.719634 27 H 6.233500 6.051814 6.562319 3.471187 4.307441 28 C 5.147819 5.242417 5.642756 3.072762 3.920361 29 H 5.963895 5.981049 6.562981 3.730898 4.403991 30 H 5.612251 5.870256 5.973512 3.903522 4.837893 21 22 23 24 25 21 H 0.000000 22 C 2.157151 0.000000 23 H 2.381493 1.084202 0.000000 24 H 3.038665 1.085198 1.751830 0.000000 25 C 2.895687 1.540500 2.176612 2.155269 0.000000 26 H 2.635178 2.154701 2.567474 3.040393 1.085382 27 H 3.792675 2.177388 2.455129 2.568724 1.083960 28 C 3.703502 2.519166 3.465627 2.661715 1.546929 29 H 4.504946 2.912981 3.808240 2.660429 2.160440 30 H 4.352529 3.450785 4.307561 3.719212 2.176408 26 27 28 29 30 26 H 0.000000 27 H 1.752174 0.000000 28 C 2.171680 2.168812 0.000000 29 H 3.036786 2.380319 1.087274 0.000000 30 H 2.410580 2.607270 1.088410 1.747304 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 RotChk: IX=2 Diff= 5.04D-04 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 -1.413237 1.107121 -0.633006 2 6 0 1.408757 1.190117 0.553260 3 6 0 0.685769 -0.071174 0.258557 4 6 0 -0.698715 -0.106201 -0.172682 5 1 0 -0.918929 1.809380 -1.276289 6 1 0 0.860676 2.041839 0.908354 7 6 0 2.755631 1.384516 -0.106108 8 1 0 2.623050 1.576375 -1.171106 9 1 0 3.266391 2.242153 0.317484 10 6 0 3.620710 0.113558 0.060674 11 1 0 4.547023 0.223228 -0.493519 12 1 0 3.873250 -0.008479 1.109297 13 6 0 2.858062 -1.133929 -0.424812 14 1 0 3.478077 -2.016866 -0.307642 15 1 0 2.626281 -1.028559 -1.480205 16 6 0 1.538532 -1.317768 0.368212 17 1 0 1.011133 -2.189650 0.004598 18 1 0 1.790305 -1.492848 1.412820 19 6 0 -1.515914 -1.385577 -0.080356 20 1 0 -1.199297 -2.099994 -0.836843 21 1 0 -1.343274 -1.847128 0.888421 22 6 0 -3.029138 -1.102414 -0.232546 23 1 0 -3.591557 -1.963038 0.111698 24 1 0 -3.273561 -0.945053 -1.278084 25 6 0 -3.408736 0.157098 0.569123 26 1 0 -3.019829 0.065313 1.578272 27 1 0 -4.485374 0.262145 0.638299 28 6 0 -2.803752 1.404034 -0.117998 29 1 0 -3.438923 1.690226 -0.952753 30 1 0 -2.793258 2.244662 0.573284 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1376214 0.5073903 0.4351007 Leave Link 202 at Fri Mar 23 10:47:15 2018, MaxMem= 31457280000 cpu: 0.2 elap: 0.0 (Enter /apps/gaussian/g16-a03/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 144 symmetry adapted cartesian basis functions of A symmetry. There are 144 symmetry adapted basis functions of A symmetry. 144 basis functions, 234 primitive gaussians, 144 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 694.7972929492 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Fri Mar 23 10:47:15 2018, MaxMem= 31457280000 cpu: 1.1 elap: 0.1 (Enter /apps/gaussian/g16-a03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 6.22D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Leave Link 302 at Fri Mar 23 10:47:15 2018, MaxMem= 31457280000 cpu: 2.8 elap: 0.1 (Enter /apps/gaussian/g16-a03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 23 10:47:15 2018, MaxMem= 31457280000 cpu: 0.6 elap: 0.0 (Enter /apps/gaussian/g16-a03/l401.exe) Initial guess from the checkpoint file: "CAS_S1_opt.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000073 0.000009 -0.000085 Ang= -0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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. Harris En= -463.181769491640 Leave Link 401 at Fri Mar 23 10:47:15 2018, MaxMem= 31457280000 cpu: 7.8 elap: 0.4 (Enter /apps/gaussian/g16-a03/l405.exe) Truncation Level= 99999 a= 2 b= 0 c= 2 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 4 no. active ELECTRONS (N)= 4 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 BOTTOM WEIGHT= 6 TOP WEIGHT= 14 Configuration 1 Symmetry 1 1100 Configuration 2 Symmetry 1 1ab0 Configuration 3 Symmetry 1 1010 Configuration 4 Symmetry 1 a1b0 Configuration 5 Symmetry 1 1a0b Configuration 6 Symmetry 1 ab10 Configuration 7 Symmetry 1 10ab Configuration 8 Symmetry 1 a10b Configuration 9 Symmetry 1 0110 Configuration 10 Symmetry 1 abab Configuration 11 Symmetry 1 1001 Configuration 12 Symmetry 1 aabb Configuration 13 Symmetry 1 01ab Configuration 14 Symmetry 1 ab01 Configuration 15 Symmetry 1 a01b Configuration 16 Symmetry 1 0101 Configuration 17 Symmetry 1 0a1b Configuration 18 Symmetry 1 a0b1 Configuration 19 Symmetry 1 0ab1 Configuration 20 Symmetry 1 0011 NO OF BASIS FUNCTIONS = 20 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 20 TERTIARY SPACE = 20 NO. OF ORBITALS = 4 NO. OF ELECTRONS = 4 NO. OF WEIGHTS = 9 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 3693 LenMCI= 1527. Leave Link 405 at Fri Mar 23 10:47:32 2018, MaxMem= 31457280000 cpu: 407.8 elap: 17.0 (Enter /apps/gaussian/g16-a03/l510.exe) Enter MCSCF program. NBasis= 144 NCore= 43 NVal= 4 NVirt= 97 IFrame=0 Acc= 1.00D-08. Memory needed for Incore Integrals: 60912900 Integrals KEPT IN MEMORY IBUJAK length= 229680 Integral file not found: evaluate integrals FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 2ND ORD PT ENERGY CV -0.000004 CU -0.000024 UV -0.000006 TOTAL -462.167625 ITN= 1 MaxIt= 64 E= -462.1675905967 DE=-4.62D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -462.1676351430 DE=-4.45D-05 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -462.1676404547 DE=-5.31D-06 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -462.1676415539 DE=-1.10D-06 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -462.1676418787 DE=-3.25D-07 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -462.1676419935 DE=-1.15D-07 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -462.1676420373 DE=-4.38D-08 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -462.1676420546 DE=-1.73D-08 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -462.1676420616 DE=-6.93D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -462.2795984 ( 1) 0.7931758 ( 3)-0.3887647 ( 4)-0.3461603 ( 10)-0.2257477 ( 16)-0.1339812 ( 12) 0.0950700 ( 5)-0.0814611 ( 17)-0.0808195 ( 20) 0.0705961 ( 18)-0.0478231 ( 9) 0.0246958 ( 11)-0.0238772 ( 2)-0.0141816 ( 7) 0.0091003 ( 6) 0.0054509 ( 19) 0.0034872 ( 15) 0.0022345 ( 13)-0.0018588 ( 14) 0.0016792 ( 8) 0.0005435 ( ( 2) EIGENVALUE -462.1676421 3.0465 eV ( 4) 0.6296376 ( 3)-0.4826607 ( 5)-0.3807503 ( 10) 0.3482386 ( 18) 0.1910787 ( 11) 0.1702596 ( 16)-0.1187277 ( 17)-0.0810184 ( 9) 0.0809536 ( 1) 0.0805818 ( 20) 0.0632539 ( 12)-0.0196948 ( 2)-0.0190251 ( 6)-0.0177515 ( 19) 0.0048231 ( 14) 0.0046492 ( 15)-0.0038545 ( 7)-0.0033986 ( 13) 0.0027983 ( 8)-0.0016057 ( Final one electron symbolic density matrix: 1 2 3 4 1 0.138254D+01 2 -0.116461D-04 0.112111D+01 3 0.434540D-05 0.110931D-04 0.105584D+01 4 0.229592D-05 -0.629901D-06 0.967024D-05 0.440513D+00 MCSCF converged. Leave Link 510 at Fri Mar 23 10:48:18 2018, MaxMem= 31457280000 cpu: 1008.8 elap: 42.1 (Enter /apps/gaussian/g16-a03/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. Leave Link 701 at Fri Mar 23 10:48:22 2018, MaxMem= 31457280000 cpu: 2.6 elap: 0.1 (Enter /apps/gaussian/g16-a03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 23 10:48:22 2018, MaxMem= 31457280000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-a03/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 300000000 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 300000000 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Mar 23 10:48:23 2018, MaxMem= 31457280000 cpu: 14.9 elap: 0.6 (Enter /apps/gaussian/g16-a03/l716.exe) Dipole =-5.71519732D-02-6.34085318D-02-6.13567077D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000043353 -0.000018422 -0.000047670 2 6 -0.000061764 -0.000086956 -0.000020298 3 6 0.000038362 0.000090865 0.000023413 4 6 0.000003119 0.000029432 0.000006556 5 1 0.000014003 -0.000012793 0.000027912 6 1 0.000007585 -0.000006403 0.000014733 7 6 0.000003384 0.000008507 -0.000015803 8 1 0.000002126 -0.000001480 -0.000000872 9 1 -0.000000840 -0.000001232 -0.000000429 10 6 -0.000005674 -0.000000495 0.000003255 11 1 0.000000046 0.000000538 -0.000000421 12 1 0.000000209 0.000001837 -0.000000057 13 6 0.000003562 0.000002272 -0.000002926 14 1 0.000000683 -0.000000200 0.000000782 15 1 -0.000001628 -0.000001890 0.000000672 16 6 -0.000001736 -0.000003150 0.000007440 17 1 0.000001738 0.000001186 0.000000145 18 1 0.000001189 0.000000972 0.000000197 19 6 -0.000009758 0.000012241 -0.000009991 20 1 0.000002247 -0.000002487 -0.000001115 21 1 0.000001217 -0.000001959 0.000000619 22 6 0.000003108 0.000003827 0.000004800 23 1 -0.000002541 -0.000002089 -0.000002712 24 1 -0.000001111 -0.000001244 0.000000197 25 6 0.000007297 0.000000411 -0.000009622 26 1 0.000001461 0.000000265 0.000000431 27 1 -0.000001044 0.000001346 0.000003130 28 6 0.000052738 -0.000020461 0.000018464 29 1 -0.000002688 -0.000000634 -0.000005765 30 1 -0.000011936 0.000008198 0.000004934 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090865 RMS 0.000019390 Leave Link 716 at Fri Mar 23 10:48:23 2018, MaxMem= 31457280000 cpu: 0.5 elap: 0.0 (Enter /apps/gaussian/g16-a03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000093845 RMS 0.000009102 Search for a local minimum. Step number 30 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .91019D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 23 24 25 26 27 28 29 30 DE= -3.87D-08 DEPred=-7.22D-08 R= 5.35D-01 Trust test= 5.35D-01 RLast= 3.69D-02 DXMaxT set to 3.00D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00033 0.00128 0.00220 0.00329 0.00450 Eigenvalues --- 0.00547 0.00628 0.00805 0.00846 0.01280 Eigenvalues --- 0.01345 0.02814 0.03008 0.03058 0.03427 Eigenvalues --- 0.04226 0.04434 0.04621 0.04874 0.04888 Eigenvalues --- 0.05019 0.05268 0.05328 0.05759 0.05976 Eigenvalues --- 0.06130 0.06411 0.07178 0.07409 0.07774 Eigenvalues --- 0.07941 0.08130 0.08336 0.08488 0.08941 Eigenvalues --- 0.09015 0.09097 0.09248 0.09506 0.11205 Eigenvalues --- 0.11615 0.11988 0.12088 0.13136 0.15490 Eigenvalues --- 0.16523 0.17274 0.18362 0.19147 0.22626 Eigenvalues --- 0.22792 0.23156 0.23482 0.24822 0.25255 Eigenvalues --- 0.27064 0.27499 0.28065 0.28498 0.29812 Eigenvalues --- 0.30043 0.30582 0.31848 0.35047 0.35224 Eigenvalues --- 0.35302 0.35340 0.35416 0.35447 0.35464 Eigenvalues --- 0.35496 0.35529 0.35617 0.35655 0.35783 Eigenvalues --- 0.35824 0.35980 0.36025 0.36309 0.36791 Eigenvalues --- 0.37177 0.42506 0.48988 0.50269 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-2.35618821D-06. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -3.87D-08 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.6078230628D-02 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 1.93D-09 Info= 0 Equed=N FErr= 1.21D-08 BErr= 7.31D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 2.47D-09 Info= 0 Equed=N FErr= 1.04D-08 BErr= 7.01D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 3.06D-09 Info= 0 Equed=N FErr= 8.01D-09 BErr= 7.70D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 1.03D-08 Info= 0 Equed=N FErr= 2.82D-09 BErr= 6.24D-17 DIIS inversion failure, remove point 7. InvSVX: RCond= 9.34D-08 Info= 0 Equed=N FErr= 2.56D-10 BErr= 6.50D-17 DIIS inversion failure, remove point 6. InvSVX: RCond= 6.86D-07 Info= 0 Equed=N FErr= 1.20D-11 BErr= 9.99D-17 RFO-DIIS uses 5 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.32121 1.37746 -0.89215 0.11836 0.07512 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00239590 RMS(Int)= 0.00001894 Iteration 2 RMS(Cart)= 0.00000842 RMS(Int)= 0.00001869 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001869 ITry= 1 IFail=0 DXMaxC= 9.87D-03 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79947 -0.00003 -0.00015 0.00001 -0.00015 2.79932 R2 2.02767 -0.00002 0.00002 -0.00007 -0.00004 2.02763 R3 2.85775 -0.00003 0.00027 -0.00011 0.00015 2.85791 R4 2.80318 -0.00009 0.00015 -0.00039 -0.00024 2.80294 R5 2.02819 -0.00000 0.00001 0.00003 0.00003 2.02822 R6 2.85757 0.00001 -0.00009 0.00011 0.00002 2.85759 R7 2.74107 -0.00001 0.00005 -0.00002 0.00003 2.74110 R8 2.86169 0.00000 -0.00002 0.00003 0.00000 2.86169 R9 2.87409 -0.00000 0.00001 -0.00003 -0.00002 2.87406 R10 2.06024 0.00000 0.00001 -0.00000 0.00000 2.06025 R11 2.04915 -0.00000 0.00001 -0.00001 0.00000 2.04915 R12 2.92237 -0.00001 0.00007 -0.00002 0.00005 2.92242 R13 2.05034 0.00000 -0.00000 0.00000 -0.00000 2.05034 R14 2.05127 -0.00000 -0.00000 0.00000 -0.00000 2.05127 R15 2.91138 -0.00001 0.00005 -0.00000 0.00005 2.91142 R16 2.05079 0.00000 0.00000 -0.00000 0.00000 2.05079 R17 2.05162 -0.00000 -0.00000 0.00000 -0.00000 2.05162 R18 2.92989 -0.00000 0.00002 0.00004 0.00006 2.92995 R19 2.04453 -0.00000 0.00004 -0.00003 0.00001 2.04454 R20 2.05733 0.00000 -0.00003 -0.00000 -0.00004 2.05729 R21 2.05530 0.00000 -0.00000 0.00002 0.00001 2.05531 R22 2.05395 0.00000 -0.00005 0.00000 -0.00005 2.05391 R23 2.92339 -0.00001 0.00008 0.00002 0.00011 2.92350 R24 2.04884 0.00000 -0.00001 -0.00000 -0.00001 2.04884 R25 2.05073 -0.00000 -0.00002 0.00000 -0.00002 2.05071 R26 2.91112 -0.00001 0.00010 -0.00005 0.00007 2.91119 R27 2.05107 0.00000 0.00000 0.00000 0.00001 2.05108 R28 2.04839 0.00000 -0.00002 0.00001 -0.00001 2.04838 R29 2.92327 -0.00001 0.00013 -0.00004 0.00010 2.92337 R30 2.05465 0.00001 -0.00001 0.00001 0.00001 2.05465 R31 2.05680 0.00001 -0.00002 0.00002 -0.00000 2.05679 A1 2.09455 -0.00001 0.00007 -0.00011 0.00012 2.09467 A2 2.09264 -0.00000 -0.00075 -0.00008 -0.00074 2.09190 A3 2.09355 0.00002 -0.00054 0.00020 -0.00019 2.09336 A4 2.08472 -0.00000 0.00012 0.00002 0.00014 2.08486 A5 2.04519 0.00001 0.00010 -0.00014 -0.00005 2.04514 A6 2.09104 -0.00001 0.00039 -0.00027 0.00011 2.09115 A7 2.14695 -0.00000 -0.00021 0.00016 -0.00003 2.14692 A8 1.99445 0.00000 0.00004 -0.00010 -0.00005 1.99440 A9 2.14021 -0.00000 -0.00012 -0.00006 -0.00015 2.14006 A10 2.13290 -0.00001 0.00049 0.00002 0.00053 2.13343 A11 2.03607 0.00000 -0.00053 -0.00009 -0.00063 2.03544 A12 2.11194 0.00001 -0.00009 0.00009 0.00001 2.11196 A13 1.91799 0.00000 -0.00000 -0.00002 -0.00002 1.91797 A14 1.92931 0.00000 0.00012 -0.00005 0.00007 1.92938 A15 1.92364 -0.00001 0.00003 -0.00006 -0.00003 1.92361 A16 1.87516 -0.00000 -0.00004 0.00004 0.00000 1.87517 A17 1.89442 0.00000 -0.00007 0.00006 -0.00001 1.89441 A18 1.92239 -0.00000 -0.00004 0.00002 -0.00002 1.92237 A19 1.91710 0.00000 -0.00006 0.00001 -0.00005 1.91705 A20 1.90364 0.00000 -0.00000 -0.00002 -0.00002 1.90361 A21 1.93326 -0.00000 0.00009 0.00001 0.00010 1.93336 A22 1.88197 -0.00000 0.00000 -0.00000 -0.00000 1.88196 A23 1.92145 0.00000 -0.00001 0.00001 -0.00000 1.92145 A24 1.90557 0.00000 -0.00002 -0.00001 -0.00003 1.90554 A25 1.91978 0.00000 -0.00003 0.00001 -0.00002 1.91976 A26 1.91073 0.00000 0.00003 0.00001 0.00004 1.91077 A27 1.93492 -0.00001 -0.00007 -0.00000 -0.00007 1.93485 A28 1.88167 -0.00000 0.00001 0.00001 0.00002 1.88169 A29 1.91192 0.00000 0.00007 -0.00002 0.00005 1.91196 A30 1.90396 0.00000 -0.00000 -0.00000 -0.00000 1.90396 A31 1.92262 -0.00000 -0.00014 -0.00008 -0.00022 1.92240 A32 1.94394 0.00000 -0.00002 0.00005 0.00003 1.94396 A33 1.90932 -0.00000 0.00005 -0.00001 0.00004 1.90936 A34 1.91614 -0.00000 0.00011 -0.00001 0.00010 1.91624 A35 1.88917 0.00000 -0.00003 0.00003 -0.00000 1.88917 A36 1.88138 0.00000 0.00003 0.00003 0.00006 1.88144 A37 1.93255 -0.00000 -0.00004 0.00003 -0.00001 1.93253 A38 1.90284 0.00000 0.00008 -0.00003 0.00005 1.90288 A39 1.94511 -0.00000 -0.00023 -0.00002 -0.00025 1.94486 A40 1.87002 -0.00000 0.00012 -0.00003 0.00009 1.87011 A41 1.91406 0.00000 0.00000 0.00006 0.00005 1.91411 A42 1.89735 -0.00000 0.00009 -0.00000 0.00009 1.89744 A43 1.90804 0.00000 -0.00004 0.00006 0.00001 1.90805 A44 1.91946 0.00000 0.00003 0.00001 0.00003 1.91949 A45 1.91717 -0.00001 -0.00003 -0.00006 -0.00007 1.91710 A46 1.87986 -0.00000 0.00005 -0.00002 0.00003 1.87989 A47 1.93472 0.00000 -0.00005 0.00002 -0.00004 1.93468 A48 1.90426 0.00000 0.00005 -0.00000 0.00004 1.90430 A49 1.90330 0.00000 -0.00007 -0.00003 -0.00010 1.90320 A50 1.93606 -0.00000 -0.00008 0.00008 -0.00000 1.93606 A51 1.90871 -0.00000 0.00020 -0.00007 0.00013 1.90885 A52 1.88048 -0.00000 -0.00001 -0.00001 -0.00002 1.88045 A53 1.91880 -0.00000 -0.00003 -0.00001 -0.00004 1.91876 A54 1.91630 0.00000 -0.00002 0.00005 0.00003 1.91633 A55 1.93116 0.00000 -0.00016 -0.00001 -0.00019 1.93096 A56 1.90432 -0.00000 -0.00019 -0.00000 -0.00019 1.90413 A57 1.93807 0.00001 0.00006 0.00012 0.00019 1.93826 A58 1.90152 -0.00000 0.00013 -0.00001 0.00012 1.90165 A59 1.92221 -0.00000 0.00006 -0.00005 0.00002 1.92223 A60 1.86498 -0.00000 0.00010 -0.00004 0.00006 1.86503 D1 0.73441 -0.00001 -0.00590 0.00013 -0.00576 0.72865 D2 -2.47887 -0.00000 -0.00770 0.00049 -0.00721 -2.48608 D3 -2.33200 0.00001 0.00574 0.00006 0.00580 -2.32620 D4 0.73790 0.00001 0.00394 0.00042 0.00435 0.74225 D5 -0.25319 -0.00001 -0.00385 -0.00017 -0.00402 -0.25721 D6 -2.34506 -0.00001 -0.00380 -0.00014 -0.00394 -2.34900 D7 1.88698 -0.00001 -0.00384 -0.00015 -0.00400 1.88298 D8 2.96353 0.00001 0.00774 -0.00022 0.00752 2.97105 D9 0.87166 0.00001 0.00779 -0.00020 0.00760 0.87927 D10 -1.17948 0.00001 0.00775 -0.00021 0.00754 -1.17194 D11 0.50887 0.00001 0.00592 -0.00051 0.00541 0.51428 D12 -2.69152 0.00001 0.00166 -0.00048 0.00118 -2.69034 D13 -2.26066 0.00001 0.00412 0.00068 0.00479 -2.25586 D14 0.82214 0.00001 -0.00015 0.00071 0.00056 0.82270 D15 1.25582 -0.00001 0.00038 -0.00043 -0.00005 1.25577 D16 -2.96055 -0.00000 0.00041 -0.00042 -0.00001 -2.96056 D17 -0.83125 -0.00001 0.00046 -0.00047 -0.00001 -0.83126 D18 -1.51230 -0.00001 -0.00137 0.00069 -0.00068 -1.51298 D19 0.55452 -0.00000 -0.00135 0.00070 -0.00064 0.55388 D20 2.68381 -0.00001 -0.00130 0.00066 -0.00064 2.68317 D21 0.23548 -0.00000 -0.00047 0.00034 -0.00013 0.23535 D22 -2.83136 -0.00000 0.00143 -0.00002 0.00141 -2.82995 D23 -2.84247 0.00000 0.00414 0.00031 0.00445 -2.83802 D24 0.37388 -0.00000 0.00604 -0.00005 0.00598 0.37987 D25 -0.86407 -0.00001 -0.00019 -0.00048 -0.00067 -0.86474 D26 -2.99462 -0.00000 -0.00023 -0.00044 -0.00066 -2.99528 D27 1.21053 -0.00000 -0.00028 -0.00050 -0.00078 1.20974 D28 2.21898 -0.00001 -0.00444 -0.00044 -0.00488 2.21410 D29 0.08843 -0.00000 -0.00447 -0.00040 -0.00487 0.08356 D30 -1.98961 -0.00000 -0.00453 -0.00046 -0.00499 -1.99460 D31 1.94237 -0.00000 -0.00202 -0.00027 -0.00228 1.94009 D32 -2.28767 -0.00000 -0.00185 -0.00030 -0.00215 -2.28982 D33 -0.19326 -0.00000 -0.00183 -0.00034 -0.00216 -0.19542 D34 -1.26999 0.00000 -0.00377 0.00008 -0.00369 -1.27368 D35 0.78315 -0.00000 -0.00360 0.00004 -0.00356 0.77959 D36 2.87756 -0.00000 -0.00358 0.00000 -0.00357 2.87399 D37 3.04839 -0.00000 -0.00027 0.00002 -0.00025 3.04814 D38 -1.17568 -0.00000 -0.00031 0.00002 -0.00030 -1.17598 D39 0.92204 -0.00000 -0.00028 -0.00000 -0.00028 0.92176 D40 0.94708 -0.00000 -0.00024 0.00004 -0.00020 0.94688 D41 3.00619 -0.00000 -0.00028 0.00003 -0.00025 3.00595 D42 -1.17926 -0.00000 -0.00025 0.00001 -0.00024 -1.17950 D43 -1.10142 -0.00000 -0.00013 -0.00006 -0.00019 -1.10161 D44 0.95769 -0.00000 -0.00017 -0.00007 -0.00024 0.95746 D45 3.05542 -0.00000 -0.00014 -0.00008 -0.00022 3.05520 D46 3.13585 0.00000 -0.00013 0.00023 0.00010 3.13596 D47 1.07127 -0.00000 -0.00014 0.00021 0.00007 1.07134 D48 -1.03008 0.00000 -0.00011 0.00021 0.00010 -1.02998 D49 1.01206 0.00000 -0.00011 0.00020 0.00009 1.01216 D50 -1.05252 -0.00000 -0.00012 0.00018 0.00006 -1.05246 D51 3.12931 0.00000 -0.00009 0.00018 0.00009 3.12941 D52 -1.05076 -0.00000 -0.00009 0.00021 0.00012 -1.05064 D53 -3.11534 -0.00000 -0.00010 0.00019 0.00009 -3.11525 D54 1.06649 -0.00000 -0.00007 0.00019 0.00012 1.06661 D55 0.98125 -0.00000 0.00030 -0.00001 0.00029 0.98154 D56 3.12816 -0.00000 0.00025 -0.00001 0.00024 3.12840 D57 -1.10562 -0.00000 0.00033 0.00004 0.00037 -1.10526 D58 3.10312 -0.00000 0.00026 -0.00001 0.00025 3.10337 D59 -1.03315 -0.00000 0.00022 -0.00001 0.00020 -1.03295 D60 1.01625 -0.00000 0.00030 0.00003 0.00033 1.01658 D61 -1.12412 -0.00000 0.00031 -0.00002 0.00029 -1.12383 D62 1.02278 -0.00000 0.00027 -0.00002 0.00025 1.02303 D63 3.07219 -0.00000 0.00035 0.00003 0.00037 3.07256 D64 -2.86417 -0.00000 0.00035 0.00008 0.00042 -2.86375 D65 1.35845 -0.00000 0.00030 0.00006 0.00036 1.35881 D66 -0.73765 -0.00000 0.00024 0.00010 0.00034 -0.73731 D67 1.27278 -0.00000 0.00056 0.00001 0.00057 1.27335 D68 -0.78779 -0.00000 0.00051 0.00000 0.00051 -0.78728 D69 -2.88388 -0.00000 0.00045 0.00004 0.00049 -2.88339 D70 -0.76652 -0.00000 0.00036 0.00002 0.00038 -0.76614 D71 -2.82709 -0.00000 0.00031 0.00001 0.00032 -2.82677 D72 1.36000 -0.00000 0.00025 0.00004 0.00030 1.36030 D73 -0.87742 -0.00000 -0.00037 0.00021 -0.00016 -0.87758 D74 -2.94573 -0.00000 -0.00027 0.00020 -0.00007 -2.94580 D75 1.22132 -0.00000 -0.00033 0.00014 -0.00019 1.22113 D76 1.23311 -0.00000 -0.00048 0.00026 -0.00022 1.23289 D77 -0.83520 -0.00000 -0.00037 0.00025 -0.00012 -0.83532 D78 -2.95134 -0.00000 -0.00043 0.00018 -0.00024 -2.95158 D79 -2.98272 0.00000 -0.00042 0.00024 -0.00018 -2.98290 D80 1.23216 0.00000 -0.00032 0.00023 -0.00009 1.23207 D81 -0.88398 -0.00000 -0.00037 0.00017 -0.00021 -0.88419 D82 -0.68941 0.00000 0.00213 -0.00010 0.00202 -0.68739 D83 1.40413 -0.00000 0.00188 -0.00012 0.00175 1.40589 D84 -2.83880 -0.00001 0.00212 -0.00021 0.00191 -2.83689 D85 1.39981 0.00000 0.00215 -0.00019 0.00196 1.40176 D86 -2.78983 -0.00000 0.00190 -0.00021 0.00169 -2.78814 D87 -0.74958 -0.00001 0.00214 -0.00030 0.00184 -0.74774 D88 -2.81748 0.00000 0.00210 -0.00018 0.00192 -2.81555 D89 -0.72393 -0.00000 0.00186 -0.00020 0.00165 -0.72228 D90 1.31632 -0.00001 0.00210 -0.00029 0.00180 1.31813 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.009866 0.001800 NO RMS Displacement 0.002400 0.001200 NO Predicted change in Energy=-5.108700D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Mar 23 10:48:23 2018, MaxMem= 31457280000 cpu: 1.1 elap: 0.1 (Enter /apps/gaussian/g16-a03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.348580 1.213553 -0.365335 2 6 0 1.556527 1.028314 0.586976 3 6 0 0.708149 -0.159584 0.323928 4 6 0 -0.704320 -0.067332 0.006989 5 1 0 -0.847665 1.894017 -1.026640 6 1 0 1.113773 1.909878 1.009782 7 6 0 2.855063 1.133355 -0.180767 8 1 0 2.650394 1.369538 -1.225247 9 1 0 3.469758 1.932381 0.218674 10 6 0 3.621217 -0.208674 -0.121041 11 1 0 4.503693 -0.157195 -0.750166 12 1 0 3.949708 -0.384431 0.898508 13 6 0 2.718495 -1.373683 -0.569900 14 1 0 3.269830 -2.307520 -0.528611 15 1 0 2.408686 -1.216111 -1.598427 16 6 0 1.459338 -1.474468 0.329156 17 1 0 0.831965 -2.288495 -0.008956 18 1 0 1.782254 -1.702386 1.343545 19 6 0 -1.617389 -1.276502 0.138585 20 1 0 -1.426693 -1.991399 -0.658588 21 1 0 -1.405338 -1.780063 1.078144 22 6 0 -3.108221 -0.863566 0.122135 23 1 0 -3.711899 -1.684174 0.493164 24 1 0 -3.423980 -0.654985 -0.894931 25 6 0 -3.310733 0.398570 0.981932 26 1 0 -2.849022 0.244120 1.952000 27 1 0 -4.364955 0.591074 1.144766 28 6 0 -2.659829 1.610852 0.274937 29 1 0 -3.335572 1.975436 -0.494881 30 1 0 -2.518402 2.425691 0.982517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.062818 0.000000 3 C 2.567240 1.483253 0.000000 4 C 1.481338 2.578421 1.450528 0.000000 5 H 1.072973 3.022141 2.908930 2.221673 0.000000 6 H 2.904995 1.073290 2.217566 2.867127 2.827455 7 C 4.208457 1.512170 2.556491 3.761132 3.873539 8 H 4.093357 2.144092 2.917272 3.851897 3.542731 9 H 4.906543 2.147891 3.466105 4.633206 4.493598 10 C 5.175065 2.508859 2.947266 4.329740 5.021188 11 H 6.022968 3.446617 3.944596 5.263531 5.737677 12 H 5.676505 2.796465 3.299758 4.749246 5.649098 13 C 4.824597 2.908285 2.512858 3.708776 4.858392 14 H 5.809848 3.912510 3.450024 4.593385 5.903789 15 H 4.641210 3.246476 2.775523 3.686172 4.539126 16 C 3.948694 2.517903 1.514343 2.601008 4.301993 17 H 4.140788 3.446933 2.158334 2.700739 4.620632 18 H 4.607070 2.842547 2.138588 3.262335 5.046619 19 C 2.554715 3.948034 2.586501 1.520889 3.464451 20 H 3.219288 4.423765 2.979670 2.160288 3.945528 21 H 3.323942 4.111067 2.767963 2.138281 4.270829 22 C 2.765572 5.055211 3.886000 2.534953 3.746206 23 H 3.836550 5.926441 4.678658 3.449068 4.828777 24 H 2.842392 5.462142 4.336535 2.924952 3.626590 25 C 2.515824 4.923697 4.110465 2.821519 3.512468 26 H 2.925947 4.678366 3.932818 2.912012 3.949669 27 H 3.430219 5.963745 5.193616 3.889509 4.334050 28 C 1.512339 4.267830 3.805275 2.590775 2.249049 29 H 2.131991 5.099028 4.645475 3.368718 2.545403 30 H 2.157421 4.325986 4.186648 3.233839 2.666599 6 7 8 9 10 6 H 0.000000 7 C 2.247773 0.000000 8 H 2.765597 1.090235 0.000000 9 H 2.485362 1.084364 1.753014 0.000000 10 C 3.471931 1.546480 2.156971 2.173123 0.000000 11 H 4.343014 2.169727 2.447720 2.524679 1.084993 12 H 3.649488 2.160268 3.045482 2.461736 1.085485 13 C 3.981495 2.540731 2.821237 3.480848 1.540659 14 H 4.980129 3.483195 3.793384 4.309892 2.166736 15 H 4.272161 2.780109 2.623598 3.786916 2.160516 16 C 3.469362 3.001468 3.452992 3.957350 2.545316 17 H 4.329386 3.978882 4.262306 4.982526 3.481113 18 H 3.688729 3.393504 4.097448 4.162276 2.785314 19 C 4.286170 5.090405 5.203417 6.015182 5.352631 20 H 4.945441 5.322202 5.314098 6.335682 5.380378 21 H 4.468362 5.312615 5.628016 6.187689 5.401256 22 C 5.128854 6.296046 6.321696 7.148178 6.765601 23 H 6.039140 7.177579 7.263392 8.045559 7.505261 24 H 5.549563 6.567691 6.411382 7.447027 7.101613 25 C 4.675583 6.317343 6.430355 6.993583 7.045370 26 H 4.400712 6.154349 6.450197 6.766212 6.809297 27 H 5.636836 7.360690 7.445676 8.002467 8.125319 28 C 3.856096 5.554250 5.523337 6.138272 6.551260 29 H 4.697337 6.255536 6.060721 6.842772 7.301165 30 H 3.668719 5.647786 5.718927 6.056804 6.771458 11 12 13 14 15 11 H 0.000000 12 H 1.754042 0.000000 13 C 2.167780 2.156555 0.000000 14 H 2.489056 2.489413 1.085232 0.000000 15 H 2.495977 3.049775 1.085669 1.754209 0.000000 16 C 3.488300 2.777460 1.550463 2.169705 2.164159 17 H 4.309688 3.764209 2.170376 2.492707 2.482433 18 H 3.765298 2.575446 2.155427 2.466584 3.046978 19 C 6.285728 5.689099 4.394461 5.039153 4.385218 20 H 6.208233 5.823451 4.191899 4.708944 4.024239 21 H 6.394768 5.536838 4.459506 4.971626 4.693490 22 C 7.694225 7.116649 5.889801 6.571759 5.789722 23 H 8.448283 7.781636 6.525065 7.083582 6.485013 24 H 7.944605 7.593477 6.192913 6.904503 5.901675 25 C 8.023359 7.303017 6.473072 7.273822 6.478982 26 H 7.843798 6.908520 6.322540 7.078464 6.510092 27 H 9.099648 8.375313 7.548219 8.336185 7.528163 28 C 7.449354 6.932241 6.208668 7.152635 6.098447 29 H 8.128183 7.783689 6.919101 7.872496 6.663354 30 H 7.680059 7.052679 6.653595 7.628265 6.648322 16 17 18 19 20 16 C 0.000000 17 H 1.081922 0.000000 18 H 1.088672 1.753805 0.000000 19 C 3.088974 2.654286 3.631925 0.000000 20 H 3.093870 2.368929 3.793337 1.087625 0.000000 21 H 2.976700 2.538861 3.199565 1.086880 1.749673 22 C 4.612880 4.191977 5.110010 1.547051 2.170040 23 H 5.178086 4.611294 5.559604 2.163075 2.577419 24 H 5.100661 4.643961 5.763046 2.172145 2.414750 25 C 5.166041 5.036281 5.521168 2.526760 3.457292 26 H 4.914177 4.879462 5.060417 2.667898 3.719641 27 H 6.233304 6.052352 6.564118 3.471219 4.307509 28 C 5.146813 5.241958 5.643719 3.072798 3.920243 29 H 5.964231 5.982106 6.564932 3.732095 4.405269 30 H 5.608970 5.867839 5.972186 3.902600 4.836914 21 22 23 24 25 21 H 0.000000 22 C 2.157251 0.000000 23 H 2.381516 1.084198 0.000000 24 H 3.038707 1.085188 1.751838 0.000000 25 C 2.895899 1.540536 2.176614 2.155324 0.000000 26 H 2.635368 2.154659 2.567309 3.040392 1.085386 27 H 3.792896 2.177414 2.455162 2.568747 1.083954 28 C 3.703673 2.519355 3.465786 2.662055 1.546980 29 H 4.505994 2.914160 3.809278 2.662137 2.160579 30 H 4.351601 3.450704 4.307539 3.719603 2.176468 26 27 28 29 30 26 H 0.000000 27 H 1.752158 0.000000 28 C 2.171702 2.168872 0.000000 29 H 3.036678 2.380027 1.087276 0.000000 30 H 2.410075 2.608046 1.088409 1.747341 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 RotChk: IX=2 Diff= 3.96D-04 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 -1.411999 1.104722 -0.636912 2 6 0 1.407635 1.188947 0.556162 3 6 0 0.685216 -0.072465 0.261221 4 6 0 -0.698215 -0.107731 -0.173410 5 1 0 -0.914752 1.809077 -1.275584 6 1 0 0.859667 2.039763 0.913645 7 6 0 2.753307 1.385069 -0.105172 8 1 0 2.618846 1.577949 -1.169751 9 1 0 3.264175 2.242611 0.318481 10 6 0 3.619574 0.114526 0.058849 11 1 0 4.544791 0.225403 -0.496929 12 1 0 3.874121 -0.008280 1.106896 13 6 0 2.857000 -1.133145 -0.426360 14 1 0 3.477894 -2.015705 -0.310999 15 1 0 2.623260 -1.027088 -1.481251 16 6 0 1.538991 -1.318543 0.368884 17 1 0 1.011588 -2.190629 0.005746 18 1 0 1.792733 -1.493904 1.412948 19 6 0 -1.516458 -1.386338 -0.079888 20 1 0 -1.200888 -2.101451 -0.836167 21 1 0 -1.343787 -1.847452 0.889064 22 6 0 -3.029493 -1.101585 -0.231565 23 1 0 -3.592726 -1.961204 0.113850 24 1 0 -3.274311 -0.944945 -1.277109 25 6 0 -3.407148 0.159148 0.569173 26 1 0 -3.017884 0.067654 1.578215 27 1 0 -4.483614 0.265582 0.638791 28 6 0 -2.800891 1.404858 -0.119163 29 1 0 -3.436910 1.692359 -0.952825 30 1 0 -2.787318 2.245488 0.572062 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1365200 0.5077307 0.4354090 Leave Link 202 at Fri Mar 23 10:48:23 2018, MaxMem= 31457280000 cpu: 0.2 elap: 0.0 (Enter /apps/gaussian/g16-a03/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 144 symmetry adapted cartesian basis functions of A symmetry. There are 144 symmetry adapted basis functions of A symmetry. 144 basis functions, 234 primitive gaussians, 144 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 694.8618579048 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Fri Mar 23 10:48:23 2018, MaxMem= 31457280000 cpu: 1.1 elap: 0.1 (Enter /apps/gaussian/g16-a03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 6.23D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Leave Link 302 at Fri Mar 23 10:48:23 2018, MaxMem= 31457280000 cpu: 2.8 elap: 0.1 (Enter /apps/gaussian/g16-a03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 23 10:48:23 2018, MaxMem= 31457280000 cpu: 0.6 elap: 0.0 (Enter /apps/gaussian/g16-a03/l401.exe) Initial guess from the checkpoint file: "CAS_S1_opt.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000026 -0.000025 0.000048 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Fri Mar 23 10:48:24 2018, MaxMem= 31457280000 cpu: 2.7 elap: 0.1 (Enter /apps/gaussian/g16-a03/l405.exe) Truncation Level= 99999 a= 2 b= 0 c= 2 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 4 no. active ELECTRONS (N)= 4 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 BOTTOM WEIGHT= 6 TOP WEIGHT= 14 Configuration 1 Symmetry 1 1100 Configuration 2 Symmetry 1 1ab0 Configuration 3 Symmetry 1 1010 Configuration 4 Symmetry 1 a1b0 Configuration 5 Symmetry 1 1a0b Configuration 6 Symmetry 1 ab10 Configuration 7 Symmetry 1 10ab Configuration 8 Symmetry 1 a10b Configuration 9 Symmetry 1 0110 Configuration 10 Symmetry 1 abab Configuration 11 Symmetry 1 1001 Configuration 12 Symmetry 1 aabb Configuration 13 Symmetry 1 01ab Configuration 14 Symmetry 1 ab01 Configuration 15 Symmetry 1 a01b Configuration 16 Symmetry 1 0101 Configuration 17 Symmetry 1 0a1b Configuration 18 Symmetry 1 a0b1 Configuration 19 Symmetry 1 0ab1 Configuration 20 Symmetry 1 0011 NO OF BASIS FUNCTIONS = 20 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 20 TERTIARY SPACE = 20 NO. OF ORBITALS = 4 NO. OF ELECTRONS = 4 NO. OF WEIGHTS = 9 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 3693 LenMCI= 1527. Leave Link 405 at Fri Mar 23 10:48:47 2018, MaxMem= 31457280000 cpu: 566.5 elap: 23.6 (Enter /apps/gaussian/g16-a03/l510.exe) Enter MCSCF program. NBasis= 144 NCore= 43 NVal= 4 NVirt= 97 IFrame=0 Acc= 1.00D-08. Memory needed for Incore Integrals: 60912900 Integrals KEPT IN MEMORY IBUJAK length= 229680 Integral file not found: evaluate integrals FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 2ND ORD PT ENERGY CV -0.000002 CU -0.000007 UV -0.000003 TOTAL -462.167636 ITN= 1 MaxIt= 64 E= -462.1676231045 DE=-4.62D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -462.1676394292 DE=-1.63D-05 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -462.1676416293 DE=-2.20D-06 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -462.1676421521 DE=-5.23D-07 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -462.1676423187 DE=-1.67D-07 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -462.1676423792 DE=-6.05D-08 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -462.1676424024 DE=-2.32D-08 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -462.1676424116 DE=-9.12D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -462.2793853 ( 1) 0.7921497 ( 3)-0.3891730 ( 4)-0.3480633 ( 10)-0.2256367 ( 16)-0.1341431 ( 12) 0.0945806 ( 5)-0.0825985 ( 17)-0.0814042 ( 20) 0.0705763 ( 18)-0.0481789 ( 9) 0.0255652 ( 11)-0.0236296 ( 7) 0.0074108 ( 6) 0.0041801 ( 15) 0.0018855 ( 14) 0.0015901 ( 19) 0.0010285 ( 8) 0.0006422 ( 2)-0.0002479 ( 13)-0.0001238 ( ( 2) EIGENVALUE -462.1676424 3.0407 eV ( 4) 0.6303121 ( 3)-0.4825855 ( 5)-0.3797830 ( 10) 0.3486879 ( 18) 0.1915331 ( 11) 0.1698420 ( 16)-0.1187936 ( 1) 0.0821743 ( 17)-0.0805704 ( 9) 0.0797174 ( 20) 0.0636853 ( 12)-0.0201053 ( 6)-0.0113824 ( 2)-0.0099838 ( 7)-0.0063352 ( 13) 0.0025859 ( 14) 0.0025461 ( 8)-0.0024186 ( 15)-0.0021503 ( 19) 0.0020356 ( Final one electron symbolic density matrix: 1 2 3 4 1 0.138184D+01 2 0.175221D-04 0.112200D+01 3 -0.285516D-05 -0.166274D-04 0.105597D+01 4 -0.351461D-05 0.598150D-06 -0.139101D-04 0.440191D+00 MCSCF converged. Leave Link 510 at Fri Mar 23 10:49:30 2018, MaxMem= 31457280000 cpu: 936.5 elap: 39.0 (Enter /apps/gaussian/g16-a03/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. Leave Link 701 at Fri Mar 23 10:49:34 2018, MaxMem= 31457280000 cpu: 2.7 elap: 0.1 (Enter /apps/gaussian/g16-a03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 23 10:49:34 2018, MaxMem= 31457280000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-a03/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 300000000 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 300000000 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Mar 23 10:49:35 2018, MaxMem= 31457280000 cpu: 13.4 elap: 0.6 (Enter /apps/gaussian/g16-a03/l716.exe) Dipole =-5.57892963D-02-6.18014510D-02-5.96088573D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000043994 0.000038500 0.000001960 2 6 -0.000063269 -0.000080198 0.000003394 3 6 0.000035730 0.000100413 -0.000000114 4 6 0.000009429 -0.000007357 0.000029320 5 1 0.000012311 -0.000027669 -0.000003360 6 1 0.000002679 -0.000001113 -0.000003537 7 6 0.000018053 0.000006266 -0.000014738 8 1 -0.000001326 -0.000001353 0.000002006 9 1 -0.000000502 -0.000001994 -0.000000446 10 6 -0.000005596 0.000002520 0.000000831 11 1 0.000001208 -0.000001853 -0.000000343 12 1 0.000000371 0.000001863 0.000000002 13 6 0.000002954 0.000001784 -0.000000925 14 1 0.000001344 0.000001003 0.000000055 15 1 -0.000001701 -0.000002119 0.000000331 16 6 0.000001158 -0.000012987 0.000010965 17 1 -0.000001005 0.000001599 -0.000001289 18 1 0.000000483 0.000000234 -0.000002050 19 6 -0.000005259 0.000016135 -0.000021520 20 1 -0.000001683 -0.000005405 0.000001289 21 1 0.000003427 -0.000003273 0.000003769 22 6 0.000001741 0.000003938 0.000005583 23 1 -0.000004733 -0.000003615 -0.000003003 24 1 0.000000894 -0.000001114 0.000001368 25 6 0.000005895 -0.000005542 -0.000008580 26 1 -0.000000510 0.000001432 -0.000000931 27 1 -0.000003135 -0.000001053 0.000004371 28 6 0.000043070 -0.000029826 -0.000012963 29 1 -0.000004327 0.000003153 0.000002918 30 1 -0.000003705 0.000007629 0.000005636 ------------------------------------------------------------------- Cartesian Forces: Max 0.000100413 RMS 0.000018941 Leave Link 716 at Fri Mar 23 10:49:35 2018, MaxMem= 31457280000 cpu: 0.5 elap: 0.0 (Enter /apps/gaussian/g16-a03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000084258 RMS 0.000008249 Search for a local minimum. Step number 31 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .82486D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 23 24 25 26 27 28 29 30 31 DE= -3.51D-07 DEPred=-5.11D-07 R= 6.87D-01 Trust test= 6.87D-01 RLast= 2.52D-02 DXMaxT set to 3.00D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00089 0.00174 0.00256 0.00333 0.00457 Eigenvalues --- 0.00554 0.00648 0.00762 0.00884 0.01248 Eigenvalues --- 0.01324 0.02806 0.03008 0.03055 0.03293 Eigenvalues --- 0.04241 0.04436 0.04608 0.04874 0.04888 Eigenvalues --- 0.05018 0.05266 0.05336 0.05760 0.05977 Eigenvalues --- 0.06129 0.06390 0.07177 0.07422 0.07775 Eigenvalues --- 0.07940 0.08127 0.08338 0.08470 0.08940 Eigenvalues --- 0.09009 0.09093 0.09238 0.09504 0.11205 Eigenvalues --- 0.11585 0.11990 0.12083 0.13237 0.15356 Eigenvalues --- 0.16433 0.17156 0.18339 0.19155 0.22567 Eigenvalues --- 0.22775 0.23151 0.23413 0.24701 0.25245 Eigenvalues --- 0.26880 0.27508 0.28071 0.28458 0.29808 Eigenvalues --- 0.30153 0.30388 0.31105 0.35051 0.35229 Eigenvalues --- 0.35292 0.35340 0.35407 0.35443 0.35464 Eigenvalues --- 0.35499 0.35534 0.35560 0.35640 0.35743 Eigenvalues --- 0.35792 0.35896 0.36029 0.36306 0.36777 Eigenvalues --- 0.37209 0.41943 0.42689 0.50774 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-7.77857105D-08. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -3.51D-07 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1767626141D-03 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 2.03D-09 Info= 0 Equed=N FErr= 7.30D-10 BErr= 9.53D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 2.35D-09 Info= 0 Equed=N FErr= 5.28D-10 BErr= 9.01D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 4.75D-09 Info= 0 Equed=N FErr= 1.42D-10 BErr= 8.11D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 4.29D-08 Info= 0 Equed=N FErr= 3.10D-12 BErr= 7.85D-17 DIIS inversion failure, remove point 7. InvSVX: RCond= 3.79D-07 Info= 0 Equed=N FErr= 2.72D-13 BErr= 1.42D-16 RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.14814 -0.08450 -0.00480 -0.27789 0.22398 RFO-DIIS coefs: -0.00493 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00137058 RMS(Int)= 0.00000586 Iteration 2 RMS(Cart)= 0.00000236 RMS(Int)= 0.00000581 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000581 ITry= 1 IFail=0 DXMaxC= 5.21D-03 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79932 -0.00000 0.00004 -0.00001 0.00003 2.79935 R2 2.02763 -0.00001 -0.00003 0.00002 -0.00001 2.02762 R3 2.85791 -0.00003 -0.00009 -0.00006 -0.00016 2.85775 R4 2.80294 -0.00008 -0.00008 -0.00011 -0.00019 2.80275 R5 2.02822 -0.00000 -0.00001 -0.00001 -0.00002 2.02821 R6 2.85759 0.00002 0.00000 0.00004 0.00004 2.85762 R7 2.74110 -0.00001 0.00002 -0.00002 0.00001 2.74111 R8 2.86169 0.00001 -0.00000 0.00003 0.00003 2.86172 R9 2.87406 -0.00000 -0.00000 -0.00001 -0.00001 2.87405 R10 2.06025 -0.00000 0.00000 -0.00001 -0.00001 2.06024 R11 2.04915 -0.00000 -0.00000 -0.00000 -0.00001 2.04915 R12 2.92242 -0.00000 -0.00003 -0.00000 -0.00003 2.92239 R13 2.05034 0.00000 0.00000 0.00000 0.00000 2.05034 R14 2.05127 -0.00000 0.00000 -0.00000 -0.00000 2.05127 R15 2.91142 -0.00001 -0.00003 0.00000 -0.00003 2.91139 R16 2.05079 -0.00000 -0.00000 0.00000 -0.00000 2.05079 R17 2.05162 0.00000 0.00000 -0.00000 -0.00000 2.05162 R18 2.92995 0.00000 -0.00001 0.00000 -0.00001 2.92994 R19 2.04454 -0.00000 -0.00002 0.00000 -0.00001 2.04452 R20 2.05729 -0.00000 0.00002 -0.00001 0.00002 2.05731 R21 2.05531 0.00000 0.00001 0.00000 0.00001 2.05532 R22 2.05391 0.00001 0.00002 0.00001 0.00003 2.05393 R23 2.92350 -0.00001 -0.00005 0.00000 -0.00005 2.92345 R24 2.04884 0.00000 -0.00000 0.00001 0.00000 2.04884 R25 2.05071 -0.00000 0.00001 -0.00000 0.00001 2.05072 R26 2.91119 -0.00001 -0.00005 0.00001 -0.00004 2.91115 R27 2.05108 -0.00000 -0.00000 0.00000 -0.00000 2.05108 R28 2.04838 0.00000 0.00000 0.00001 0.00001 2.04839 R29 2.92337 0.00000 -0.00010 0.00004 -0.00007 2.92330 R30 2.05465 0.00000 0.00001 0.00001 0.00002 2.05467 R31 2.05679 0.00001 0.00000 0.00002 0.00002 2.05681 A1 2.09467 -0.00002 -0.00006 -0.00010 -0.00011 2.09456 A2 2.09190 -0.00001 0.00024 -0.00003 0.00023 2.09213 A3 2.09336 0.00003 0.00007 0.00014 0.00025 2.09361 A4 2.08486 -0.00000 -0.00003 0.00002 -0.00001 2.08486 A5 2.04514 0.00001 0.00004 0.00000 0.00003 2.04518 A6 2.09115 -0.00001 -0.00014 0.00002 -0.00012 2.09103 A7 2.14692 0.00001 0.00004 0.00002 0.00007 2.14699 A8 1.99440 0.00001 -0.00000 -0.00001 -0.00001 1.99439 A9 2.14006 -0.00001 0.00005 -0.00001 0.00005 2.14011 A10 2.13343 -0.00001 -0.00020 -0.00001 -0.00020 2.13323 A11 2.03544 0.00000 0.00023 -0.00000 0.00021 2.03565 A12 2.11196 0.00001 0.00004 0.00003 0.00008 2.11203 A13 1.91797 -0.00000 0.00001 -0.00001 0.00000 1.91797 A14 1.92938 0.00000 -0.00006 0.00003 -0.00003 1.92935 A15 1.92361 -0.00000 0.00002 -0.00003 -0.00001 1.92360 A16 1.87517 0.00000 0.00001 0.00001 0.00002 1.87518 A17 1.89441 0.00000 0.00002 -0.00000 0.00002 1.89443 A18 1.92237 -0.00000 0.00001 0.00000 0.00001 1.92238 A19 1.91705 0.00000 0.00002 0.00002 0.00004 1.91709 A20 1.90361 0.00000 0.00001 -0.00002 -0.00001 1.90361 A21 1.93336 -0.00001 -0.00006 0.00001 -0.00006 1.93330 A22 1.88196 -0.00000 0.00001 -0.00000 0.00000 1.88196 A23 1.92145 0.00000 0.00002 -0.00001 0.00001 1.92146 A24 1.90554 0.00000 0.00001 0.00001 0.00002 1.90555 A25 1.91976 0.00000 0.00002 -0.00001 0.00001 1.91978 A26 1.91077 0.00000 -0.00001 0.00001 -0.00000 1.91076 A27 1.93485 -0.00001 0.00003 0.00000 0.00003 1.93487 A28 1.88169 -0.00000 -0.00000 -0.00000 -0.00001 1.88168 A29 1.91196 0.00000 -0.00004 0.00002 -0.00002 1.91194 A30 1.90396 0.00000 0.00000 -0.00002 -0.00002 1.90394 A31 1.92240 -0.00000 0.00011 -0.00002 0.00008 1.92249 A32 1.94396 0.00000 0.00001 -0.00000 0.00000 1.94397 A33 1.90936 -0.00000 -0.00003 0.00001 -0.00002 1.90934 A34 1.91624 -0.00000 -0.00006 -0.00001 -0.00006 1.91618 A35 1.88917 0.00000 0.00000 0.00000 0.00001 1.88918 A36 1.88144 0.00000 -0.00003 0.00001 -0.00002 1.88142 A37 1.93253 0.00000 0.00000 0.00002 0.00002 1.93256 A38 1.90288 -0.00000 -0.00001 -0.00000 -0.00001 1.90287 A39 1.94486 0.00000 0.00011 -0.00001 0.00010 1.94497 A40 1.87011 -0.00000 -0.00004 -0.00002 -0.00006 1.87004 A41 1.91411 -0.00000 -0.00001 0.00000 -0.00001 1.91410 A42 1.89744 0.00000 -0.00006 0.00001 -0.00005 1.89739 A43 1.90805 0.00000 0.00000 0.00001 0.00001 1.90807 A44 1.91949 0.00000 0.00001 -0.00002 -0.00001 1.91947 A45 1.91710 -0.00001 -0.00001 -0.00001 -0.00001 1.91709 A46 1.87989 -0.00000 -0.00002 -0.00001 -0.00003 1.87986 A47 1.93468 0.00000 0.00004 0.00004 0.00007 1.93476 A48 1.90430 0.00000 -0.00002 -0.00000 -0.00003 1.90427 A49 1.90320 0.00000 0.00005 -0.00000 0.00005 1.90324 A50 1.93606 -0.00000 0.00002 0.00002 0.00004 1.93610 A51 1.90885 0.00000 -0.00012 0.00001 -0.00011 1.90874 A52 1.88045 -0.00000 0.00002 -0.00002 0.00000 1.88046 A53 1.91876 -0.00000 0.00002 -0.00002 0.00001 1.91877 A54 1.91633 0.00000 0.00000 0.00001 0.00002 1.91635 A55 1.93096 0.00000 0.00006 -0.00001 0.00005 1.93101 A56 1.90413 0.00000 0.00006 0.00008 0.00013 1.90427 A57 1.93826 -0.00000 -0.00003 -0.00001 -0.00004 1.93821 A58 1.90165 -0.00001 -0.00008 -0.00001 -0.00009 1.90156 A59 1.92223 -0.00000 0.00001 -0.00001 0.00000 1.92223 A60 1.86503 -0.00000 -0.00002 -0.00004 -0.00006 1.86498 D1 0.72865 0.00000 0.00228 0.00005 0.00233 0.73099 D2 -2.48608 0.00001 0.00344 0.00026 0.00371 -2.48237 D3 -2.32620 0.00000 -0.00277 -0.00005 -0.00282 -2.32902 D4 0.74225 0.00001 -0.00160 0.00016 -0.00144 0.74081 D5 -0.25721 -0.00001 0.00181 -0.00007 0.00174 -0.25547 D6 -2.34900 -0.00000 0.00184 -0.00011 0.00173 -2.34726 D7 1.88298 -0.00000 0.00185 -0.00010 0.00175 1.88473 D8 2.97105 -0.00000 -0.00323 -0.00016 -0.00339 2.96766 D9 0.87927 -0.00000 -0.00320 -0.00020 -0.00339 0.87587 D10 -1.17194 -0.00000 -0.00319 -0.00019 -0.00338 -1.17532 D11 0.51428 -0.00000 -0.00270 0.00022 -0.00248 0.51181 D12 -2.69034 -0.00000 -0.00058 0.00021 -0.00037 -2.69071 D13 -2.25586 0.00000 -0.00228 0.00011 -0.00217 -2.25803 D14 0.82270 0.00000 -0.00017 0.00011 -0.00006 0.82264 D15 1.25577 -0.00000 -0.00002 -0.00009 -0.00011 1.25566 D16 -2.96056 -0.00000 -0.00004 -0.00007 -0.00011 -2.96067 D17 -0.83126 -0.00000 -0.00006 -0.00007 -0.00013 -0.83138 D18 -1.51298 -0.00000 0.00037 -0.00020 0.00017 -1.51281 D19 0.55388 0.00000 0.00035 -0.00017 0.00017 0.55405 D20 2.68317 -0.00000 0.00033 -0.00018 0.00016 2.68333 D21 0.23535 0.00000 -0.00033 0.00017 -0.00016 0.23519 D22 -2.82995 -0.00000 -0.00155 -0.00005 -0.00160 -2.83155 D23 -2.83802 -0.00000 -0.00261 0.00017 -0.00244 -2.84046 D24 0.37987 -0.00001 -0.00384 -0.00004 -0.00388 0.37599 D25 -0.86474 -0.00000 0.00025 -0.00006 0.00018 -0.86456 D26 -2.99528 -0.00000 0.00024 -0.00004 0.00020 -2.99508 D27 1.20974 -0.00000 0.00029 -0.00006 0.00023 1.20998 D28 2.21410 -0.00000 0.00235 -0.00007 0.00228 2.21638 D29 0.08356 -0.00000 0.00234 -0.00004 0.00230 0.08586 D30 -1.99460 -0.00000 0.00240 -0.00007 0.00233 -1.99227 D31 1.94009 -0.00000 0.00058 -0.00014 0.00045 1.94054 D32 -2.28982 -0.00000 0.00053 -0.00015 0.00038 -2.28944 D33 -0.19542 -0.00000 0.00052 -0.00015 0.00038 -0.19505 D34 -1.27368 0.00000 0.00173 0.00006 0.00179 -1.27189 D35 0.77959 0.00000 0.00168 0.00005 0.00173 0.78132 D36 2.87399 0.00000 0.00166 0.00005 0.00172 2.87571 D37 3.04814 -0.00000 0.00010 -0.00000 0.00009 3.04823 D38 -1.17598 -0.00000 0.00012 -0.00001 0.00011 -1.17587 D39 0.92176 -0.00000 0.00010 -0.00001 0.00010 0.92185 D40 0.94688 -0.00000 0.00006 0.00002 0.00009 0.94696 D41 3.00595 0.00000 0.00009 0.00002 0.00011 3.00605 D42 -1.17950 -0.00000 0.00007 0.00002 0.00009 -1.17941 D43 -1.10161 -0.00000 0.00004 0.00001 0.00005 -1.10156 D44 0.95746 -0.00000 0.00007 0.00000 0.00007 0.95753 D45 3.05520 -0.00000 0.00005 0.00001 0.00005 3.05525 D46 3.13596 -0.00000 0.00002 0.00000 0.00002 3.13598 D47 1.07134 -0.00000 0.00002 0.00000 0.00002 1.07136 D48 -1.02998 0.00000 0.00001 0.00002 0.00003 -1.02995 D49 1.01216 -0.00000 0.00002 -0.00002 0.00001 1.01217 D50 -1.05246 -0.00000 0.00002 -0.00002 0.00001 -1.05245 D51 3.12941 -0.00000 0.00001 0.00000 0.00001 3.12942 D52 -1.05064 -0.00000 0.00000 -0.00001 -0.00001 -1.05065 D53 -3.11525 -0.00000 0.00000 -0.00001 -0.00001 -3.11526 D54 1.06661 -0.00000 -0.00001 0.00001 -0.00000 1.06661 D55 0.98154 -0.00000 -0.00013 -0.00001 -0.00014 0.98139 D56 3.12840 -0.00000 -0.00009 -0.00003 -0.00012 3.12827 D57 -1.10526 -0.00000 -0.00016 -0.00002 -0.00018 -1.10543 D58 3.10337 -0.00000 -0.00012 -0.00000 -0.00012 3.10325 D59 -1.03295 -0.00000 -0.00008 -0.00002 -0.00010 -1.03305 D60 1.01658 -0.00000 -0.00015 -0.00001 -0.00015 1.01643 D61 -1.12383 -0.00000 -0.00014 -0.00001 -0.00015 -1.12398 D62 1.02303 -0.00000 -0.00010 -0.00003 -0.00013 1.02290 D63 3.07256 -0.00000 -0.00017 -0.00002 -0.00018 3.07238 D64 -2.86375 0.00000 0.00005 0.00005 0.00009 -2.86366 D65 1.35881 0.00000 0.00006 0.00007 0.00013 1.35894 D66 -0.73731 0.00000 0.00009 0.00009 0.00018 -0.73713 D67 1.27335 -0.00000 -0.00003 0.00003 -0.00000 1.27335 D68 -0.78728 -0.00000 -0.00001 0.00005 0.00004 -0.78724 D69 -2.88339 -0.00000 0.00002 0.00007 0.00009 -2.88330 D70 -0.76614 -0.00000 0.00006 0.00004 0.00011 -0.76603 D71 -2.82677 -0.00000 0.00008 0.00006 0.00015 -2.82663 D72 1.36030 0.00000 0.00011 0.00009 0.00020 1.36050 D73 -0.87758 -0.00000 0.00021 -0.00000 0.00021 -0.87737 D74 -2.94580 0.00000 0.00014 0.00001 0.00015 -2.94565 D75 1.22113 -0.00000 0.00020 -0.00002 0.00018 1.22130 D76 1.23289 0.00000 0.00024 0.00003 0.00026 1.23316 D77 -0.83532 0.00000 0.00016 0.00004 0.00021 -0.83512 D78 -2.95158 0.00000 0.00022 0.00001 0.00023 -2.95135 D79 -2.98290 0.00000 0.00022 0.00003 0.00025 -2.98264 D80 1.23207 0.00000 0.00015 0.00004 0.00020 1.23227 D81 -0.88419 0.00000 0.00021 0.00001 0.00022 -0.88397 D82 -0.68739 -0.00000 -0.00113 0.00000 -0.00113 -0.68852 D83 1.40589 0.00000 -0.00108 0.00009 -0.00099 1.40490 D84 -2.83689 -0.00000 -0.00114 0.00003 -0.00111 -2.83800 D85 1.40176 -0.00000 -0.00113 -0.00000 -0.00114 1.40063 D86 -2.78814 0.00000 -0.00108 0.00008 -0.00100 -2.78914 D87 -0.74774 -0.00000 -0.00114 0.00002 -0.00112 -0.74886 D88 -2.81555 -0.00000 -0.00109 -0.00003 -0.00112 -2.81667 D89 -0.72228 0.00000 -0.00104 0.00006 -0.00098 -0.72326 D90 1.31813 -0.00000 -0.00110 0.00000 -0.00110 1.31703 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.005213 0.001800 NO RMS Displacement 0.001370 0.001200 NO Predicted change in Energy=-2.222567D-08 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Mar 23 10:49:35 2018, MaxMem= 31457280000 cpu: 1.1 elap: 0.1 (Enter /apps/gaussian/g16-a03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.348900 1.215148 -0.362935 2 6 0 1.557229 1.029019 0.585340 3 6 0 0.708449 -0.158580 0.322812 4 6 0 -0.704426 -0.066129 0.007726 5 1 0 -0.849520 1.894923 -1.026100 6 1 0 1.114655 1.911199 1.007023 7 6 0 2.856191 1.132902 -0.181879 8 1 0 2.652120 1.368307 -1.226649 9 1 0 3.470996 1.932009 0.217220 10 6 0 3.621758 -0.209376 -0.120655 11 1 0 4.504619 -0.158795 -0.749315 12 1 0 3.949582 -0.384459 0.899224 13 6 0 2.718760 -1.374307 -0.569107 14 1 0 3.269623 -2.308376 -0.526767 15 1 0 2.409619 -1.217401 -1.597936 16 6 0 1.459027 -1.473826 0.329273 17 1 0 0.831475 -2.287762 -0.008702 18 1 0 1.781217 -1.701280 1.344006 19 6 0 -1.617047 -1.275783 0.137896 20 1 0 -1.425872 -1.989841 -0.659919 21 1 0 -1.404988 -1.780217 1.077000 22 6 0 -3.108054 -0.863569 0.121572 23 1 0 -3.711408 -1.684812 0.491727 24 1 0 -3.423736 -0.654229 -0.895367 25 6 0 -3.311288 0.397719 0.982402 26 1 0 -2.849473 0.242790 1.952343 27 1 0 -4.365616 0.589531 1.145400 28 6 0 -2.661049 1.610833 0.276296 29 1 0 -3.336634 1.974936 -0.493899 30 1 0 -2.521059 2.425637 0.984215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.062590 0.000000 3 C 2.567112 1.483153 0.000000 4 C 1.481354 2.578385 1.450531 0.000000 5 H 1.072968 3.023073 2.909245 2.221614 0.000000 6 H 2.903512 1.073280 2.217462 2.866614 2.826985 7 C 4.209790 1.512190 2.556450 3.761863 3.876297 8 H 4.096050 2.144110 2.917203 3.853270 3.546693 9 H 4.907329 2.147884 3.466033 4.633637 4.496008 10 C 5.176428 2.508850 2.947306 4.330458 5.023966 11 H 6.025006 3.446638 3.944663 5.264584 5.741182 12 H 5.676769 2.796390 3.299730 4.749305 5.651003 13 C 4.826349 2.908243 2.512939 3.709753 4.861001 14 H 5.811439 3.912452 3.450075 4.594172 5.906301 15 H 4.644243 3.246486 2.775672 3.687933 4.542636 16 C 3.948948 2.517826 1.514358 2.601063 4.302893 17 H 4.141244 3.446831 2.158345 2.700910 4.621222 18 H 4.606174 2.842583 2.138596 3.261561 5.046866 19 C 2.554893 3.948209 2.586555 1.520884 3.463721 20 H 3.219640 4.423018 2.979027 2.160302 3.944320 21 H 3.323970 4.111967 2.768596 2.138278 4.270624 22 C 2.765942 5.055872 3.886283 2.535015 3.745317 23 H 3.836882 5.927241 4.679001 3.449107 4.827909 24 H 2.843061 5.462219 4.336424 2.925079 3.625169 25 C 2.515768 4.925309 4.111303 2.821503 3.512264 26 H 2.925357 4.680372 3.933862 2.911733 3.949744 27 H 3.430313 5.965477 5.194464 3.889538 4.333865 28 C 1.512255 4.269413 3.806113 2.590888 2.249128 29 H 2.132021 5.099943 4.645601 3.368397 2.544676 30 H 2.157325 4.329212 4.188717 3.234591 2.667783 6 7 8 9 10 6 H 0.000000 7 C 2.247706 0.000000 8 H 2.765469 1.090231 0.000000 9 H 2.485270 1.084361 1.753019 0.000000 10 C 3.471896 1.546464 2.156966 2.173112 0.000000 11 H 4.342977 2.169742 2.447783 2.524683 1.084995 12 H 3.649449 2.160249 3.045478 2.461747 1.085485 13 C 3.981443 2.540656 2.821123 3.480790 1.540643 14 H 4.980082 3.483141 3.793303 4.309865 2.166732 15 H 4.272105 2.780031 2.623461 3.786833 2.160499 16 C 3.469342 3.001395 3.452837 3.957308 2.545324 17 H 4.329338 3.978744 4.262040 4.982427 3.481077 18 H 3.688885 3.393594 4.097451 4.162426 2.785426 19 C 4.286542 5.090568 5.203747 6.015348 5.352491 20 H 4.944805 5.321288 5.313037 6.334793 5.379538 21 H 4.469906 5.313068 5.628511 6.188302 5.400935 22 C 5.129779 6.296840 6.322861 7.149007 6.765871 23 H 6.040507 7.178204 7.264217 8.046346 7.505148 24 H 5.549550 6.568133 6.412209 7.447403 7.101905 25 C 4.677628 6.319323 6.433054 6.995637 7.046448 26 H 4.403582 6.156444 6.452930 6.768489 6.810184 27 H 5.639089 7.362840 7.448606 8.004765 8.126456 28 C 3.857476 5.556822 5.526972 6.140735 6.553197 29 H 4.697958 6.257592 6.063835 6.844806 7.302722 30 H 3.672000 5.652057 5.724303 6.061079 6.774823 11 12 13 14 15 11 H 0.000000 12 H 1.754044 0.000000 13 C 2.167773 2.156553 0.000000 14 H 2.489065 2.489428 1.085232 0.000000 15 H 2.495963 3.049769 1.085669 1.754206 0.000000 16 C 3.488308 2.777486 1.550457 2.169686 2.164143 17 H 4.309639 3.764237 2.170322 2.492665 2.482312 18 H 3.765391 2.575588 2.155434 2.466517 3.046974 19 C 6.285667 5.688712 4.394176 5.038608 4.385266 20 H 6.207370 5.822688 4.191074 4.708170 4.023373 21 H 6.394364 5.536350 4.458669 4.970212 4.692896 22 C 7.694669 7.116496 5.889792 6.571345 5.790217 23 H 8.448196 7.781244 6.524480 7.082440 6.484762 24 H 7.945161 7.593362 6.193158 6.904572 5.902439 25 C 8.024771 7.303353 6.473696 7.273853 6.480396 26 H 7.844928 6.908665 6.322810 7.077977 6.511120 27 H 9.101154 8.375666 7.548813 8.336119 7.529588 28 C 7.451862 6.933230 6.210323 7.153878 6.101092 29 H 8.130393 7.784375 6.920324 7.873403 6.665534 30 H 7.684046 7.055002 6.656432 7.630592 6.652128 16 17 18 19 20 16 C 0.000000 17 H 1.081915 0.000000 18 H 1.088680 1.753792 0.000000 19 C 3.088378 2.653461 3.630971 0.000000 20 H 3.093124 2.368218 3.792678 1.087628 0.000000 21 H 2.975828 2.537345 3.198348 1.086894 1.749647 22 C 4.612350 4.191084 5.108921 1.547025 2.170012 23 H 5.177288 4.609964 5.558380 2.163065 2.577403 24 H 5.100279 4.643428 5.762173 2.172115 2.414695 25 C 5.165768 5.035532 5.519979 2.526708 3.457233 26 H 4.913684 4.878398 5.058930 2.667800 3.719569 27 H 6.232974 6.051489 6.562836 3.471180 4.307486 28 C 5.147130 5.241945 5.643033 3.072726 3.920078 29 H 5.964054 5.981567 6.563906 3.731397 4.404320 30 H 5.610333 5.868688 5.972476 3.903076 4.837257 21 22 23 24 25 21 H 0.000000 22 C 2.157201 0.000000 23 H 2.381432 1.084201 0.000000 24 H 3.038654 1.085193 1.751824 0.000000 25 C 2.895917 1.540513 2.176648 2.155285 0.000000 26 H 2.635397 2.154673 2.567486 3.040373 1.085386 27 H 3.792849 2.177427 2.455181 2.568815 1.083959 28 C 3.703786 2.519210 3.465681 2.661765 1.546946 29 H 4.505570 2.913446 3.808631 2.661066 2.160491 30 H 4.352405 3.450738 4.307583 3.719305 2.176446 26 27 28 29 30 26 H 0.000000 27 H 1.752163 0.000000 28 C 2.171676 2.168859 0.000000 29 H 3.036735 2.380222 1.087285 0.000000 30 H 2.410383 2.607615 1.088417 1.747317 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 RotChk: IX=2 Diff= 1.66D-04 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 -1.412705 1.106031 -0.634829 2 6 0 1.408254 1.189609 0.554567 3 6 0 0.685477 -0.071591 0.260101 4 6 0 -0.698491 -0.106763 -0.172837 5 1 0 -0.916764 1.809528 -1.275450 6 1 0 0.860421 2.041006 0.910842 7 6 0 2.754441 1.384686 -0.106072 8 1 0 2.620738 1.576776 -1.170886 9 1 0 3.265346 2.242365 0.317250 10 6 0 3.620092 0.113948 0.059533 11 1 0 4.545765 0.224012 -0.495651 12 1 0 3.873816 -0.008168 1.107860 13 6 0 2.857330 -1.133734 -0.425300 14 1 0 3.477735 -2.016491 -0.308831 15 1 0 2.624413 -1.028356 -1.480441 16 6 0 1.538647 -1.317988 0.369083 17 1 0 1.011138 -2.190049 0.006062 18 1 0 1.791527 -1.492873 1.413445 19 6 0 -1.516049 -1.385901 -0.080692 20 1 0 -1.199907 -2.100167 -0.837537 21 1 0 -1.343309 -1.847838 0.887871 22 6 0 -3.029216 -1.101990 -0.232373 23 1 0 -3.591971 -1.962258 0.112210 24 1 0 -3.273954 -0.944650 -1.277835 25 6 0 -3.407758 0.157874 0.569269 26 1 0 -3.018418 0.065983 1.578245 27 1 0 -4.484300 0.263542 0.638970 28 6 0 -2.802333 1.404387 -0.118270 29 1 0 -3.438075 1.691331 -0.952347 30 1 0 -2.790328 2.244901 0.573137 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1370940 0.5075874 0.4352778 Leave Link 202 at Fri Mar 23 10:49:35 2018, MaxMem= 31457280000 cpu: 0.2 elap: 0.0 (Enter /apps/gaussian/g16-a03/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 144 symmetry adapted cartesian basis functions of A symmetry. There are 144 symmetry adapted basis functions of A symmetry. 144 basis functions, 234 primitive gaussians, 144 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 694.8406463782 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Fri Mar 23 10:49:35 2018, MaxMem= 31457280000 cpu: 1.2 elap: 0.1 (Enter /apps/gaussian/g16-a03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 6.22D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Leave Link 302 at Fri Mar 23 10:49:35 2018, MaxMem= 31457280000 cpu: 2.7 elap: 0.1 (Enter /apps/gaussian/g16-a03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 23 10:49:35 2018, MaxMem= 31457280000 cpu: 0.6 elap: 0.0 (Enter /apps/gaussian/g16-a03/l401.exe) Initial guess from the checkpoint file: "CAS_S1_opt.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000015 0.000006 -0.000023 Ang= -0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Fri Mar 23 10:49:35 2018, MaxMem= 31457280000 cpu: 2.9 elap: 0.1 (Enter /apps/gaussian/g16-a03/l405.exe) Truncation Level= 99999 a= 2 b= 0 c= 2 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 4 no. active ELECTRONS (N)= 4 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 BOTTOM WEIGHT= 6 TOP WEIGHT= 14 Configuration 1 Symmetry 1 1100 Configuration 2 Symmetry 1 1ab0 Configuration 3 Symmetry 1 1010 Configuration 4 Symmetry 1 a1b0 Configuration 5 Symmetry 1 1a0b Configuration 6 Symmetry 1 ab10 Configuration 7 Symmetry 1 10ab Configuration 8 Symmetry 1 a10b Configuration 9 Symmetry 1 0110 Configuration 10 Symmetry 1 abab Configuration 11 Symmetry 1 1001 Configuration 12 Symmetry 1 aabb Configuration 13 Symmetry 1 01ab Configuration 14 Symmetry 1 ab01 Configuration 15 Symmetry 1 a01b Configuration 16 Symmetry 1 0101 Configuration 17 Symmetry 1 0a1b Configuration 18 Symmetry 1 a0b1 Configuration 19 Symmetry 1 0ab1 Configuration 20 Symmetry 1 0011 NO OF BASIS FUNCTIONS = 20 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 20 TERTIARY SPACE = 20 NO. OF ORBITALS = 4 NO. OF ELECTRONS = 4 NO. OF WEIGHTS = 9 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 3693 LenMCI= 1527. Leave Link 405 at Fri Mar 23 10:49:51 2018, MaxMem= 31457280000 cpu: 391.1 elap: 16.3 (Enter /apps/gaussian/g16-a03/l510.exe) Enter MCSCF program. NBasis= 144 NCore= 43 NVal= 4 NVirt= 97 IFrame=0 Acc= 1.00D-08. Memory needed for Incore Integrals: 60912900 Integrals KEPT IN MEMORY IBUJAK length= 229680 Integral file not found: evaluate integrals FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 2ND ORD PT ENERGY CV -0.000000 CU -0.000002 UV -0.000001 TOTAL -462.167641 ITN= 1 MaxIt= 64 E= -462.1676370764 DE=-4.62D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -462.1676416050 DE=-4.53D-06 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -462.1676421560 DE=-5.51D-07 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -462.1676422735 DE=-1.18D-07 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -462.1676423088 DE=-3.53D-08 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -462.1676423213 DE=-1.25D-08 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -462.1676423261 DE=-4.76D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -462.2794967 ( 1) 0.7928794 ( 3)-0.3890638 ( 4)-0.3466727 ( 10)-0.2256805 ( 16)-0.1340611 ( 12) 0.0948478 ( 5)-0.0820715 ( 17)-0.0810186 ( 20) 0.0706083 ( 18)-0.0479505 ( 9) 0.0249571 ( 11)-0.0237497 ( 7) 0.0079057 ( 2)-0.0048740 ( 6) 0.0045857 ( 15) 0.0019839 ( 19) 0.0018348 ( 14) 0.0015917 ( 13)-0.0006943 ( 8) 0.0005962 ( ( 2) EIGENVALUE -462.1676423 3.0437 eV ( 4) 0.6300463 ( 3)-0.4826987 ( 5)-0.3803603 ( 10) 0.3482857 ( 18) 0.1912752 ( 11) 0.1702141 ( 16)-0.1187423 ( 1) 0.0809170 ( 17)-0.0808753 ( 9) 0.0806792 ( 20) 0.0633637 ( 12)-0.0196047 ( 6)-0.0133913 ( 2)-0.0128857 ( 7)-0.0053050 ( 14) 0.0032194 ( 19) 0.0029369 ( 15)-0.0026989 ( 13) 0.0026229 ( 8)-0.0021214 ( Final one electron symbolic density matrix: 1 2 3 4 1 0.138221D+01 2 -0.976178D-05 0.112152D+01 3 0.339364D-05 0.934279D-05 0.105594D+01 4 0.192833D-05 0.241414D-06 0.779206D-05 0.440334D+00 MCSCF converged. Leave Link 510 at Fri Mar 23 10:50:27 2018, MaxMem= 31457280000 cpu: 774.5 elap: 32.3 (Enter /apps/gaussian/g16-a03/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. Leave Link 701 at Fri Mar 23 10:50:32 2018, MaxMem= 31457280000 cpu: 2.5 elap: 0.1 (Enter /apps/gaussian/g16-a03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 23 10:50:32 2018, MaxMem= 31457280000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-a03/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 300000000 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 300000000 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Mar 23 10:50:32 2018, MaxMem= 31457280000 cpu: 13.9 elap: 0.6 (Enter /apps/gaussian/g16-a03/l716.exe) Dipole =-5.63880470D-02-6.26458647D-02-6.05169880D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026381 -0.000014779 -0.000034860 2 6 -0.000014412 -0.000007476 -0.000003636 3 6 -0.000002244 0.000014267 0.000009747 4 6 0.000003007 0.000008963 -0.000001097 5 1 0.000012789 0.000001641 0.000016695 6 1 0.000004052 -0.000003350 0.000011825 7 6 0.000003995 0.000002830 -0.000009123 8 1 0.000000383 -0.000000785 -0.000000171 9 1 -0.000000570 -0.000000081 -0.000000298 10 6 -0.000002916 0.000001653 0.000001205 11 1 -0.000000246 -0.000000294 -0.000000135 12 1 0.000000878 0.000000451 0.000000311 13 6 0.000000014 -0.000002683 0.000001233 14 1 0.000001552 0.000000774 0.000000077 15 1 -0.000000370 -0.000001181 -0.000000287 16 6 0.000003122 -0.000004611 -0.000004539 17 1 -0.000000527 -0.000000225 -0.000000238 18 1 -0.000000694 0.000002518 -0.000000829 19 6 -0.000000808 0.000002159 0.000002619 20 1 0.000001664 0.000001153 0.000000028 21 1 0.000000997 -0.000001487 0.000001130 22 6 0.000000318 0.000003025 0.000000584 23 1 -0.000001805 -0.000000673 0.000000122 24 1 -0.000000271 -0.000000693 0.000000920 25 6 0.000001212 -0.000004401 -0.000000482 26 1 -0.000000980 0.000001077 -0.000000438 27 1 -0.000000713 0.000000602 -0.000000271 28 6 0.000022323 -0.000001052 0.000005651 29 1 0.000002561 -0.000000279 -0.000000421 30 1 -0.000005931 0.000002935 0.000004678 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034860 RMS 0.000006889 Leave Link 716 at Fri Mar 23 10:50:32 2018, MaxMem= 31457280000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-a03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010346 RMS 0.000002977 Search for a local minimum. Step number 32 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .29772D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 DE= 8.73D-08 DEPred=-2.22D-08 R=-3.93D+00 Trust test=-3.93D+00 RLast= 1.20D-02 DXMaxT set to 1.50D+00 ITU= -1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00111 0.00162 0.00257 0.00361 0.00443 Eigenvalues --- 0.00524 0.00655 0.00719 0.00837 0.01195 Eigenvalues --- 0.01330 0.02800 0.03002 0.03056 0.03244 Eigenvalues --- 0.04211 0.04436 0.04607 0.04874 0.04888 Eigenvalues --- 0.05008 0.05262 0.05287 0.05747 0.05978 Eigenvalues --- 0.06127 0.06334 0.07178 0.07408 0.07776 Eigenvalues --- 0.07940 0.08133 0.08343 0.08480 0.08941 Eigenvalues --- 0.08988 0.09093 0.09226 0.09493 0.11209 Eigenvalues --- 0.11527 0.11994 0.12084 0.13142 0.13585 Eigenvalues --- 0.16415 0.17103 0.18312 0.19162 0.22602 Eigenvalues --- 0.22718 0.23117 0.23460 0.23851 0.25207 Eigenvalues --- 0.26000 0.27494 0.28063 0.28347 0.29616 Eigenvalues --- 0.29818 0.30182 0.30685 0.35030 0.35223 Eigenvalues --- 0.35311 0.35340 0.35409 0.35443 0.35451 Eigenvalues --- 0.35482 0.35513 0.35594 0.35623 0.35733 Eigenvalues --- 0.35766 0.35894 0.36025 0.36148 0.36379 Eigenvalues --- 0.37217 0.39704 0.42559 0.50521 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-3.06297632D-07. NNeg= 0 NGDIIS=10 SimSw= 2.50D-03 Rises=F DC= 8.73D-08 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1071766664D-02 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 3.30D-09 Info= 0 Equed=N FErr= 1.19D-10 BErr= 1.10D-16 DIIS inversion failure, remove point 10. InvSVX: RCond= 4.04D-09 Info= 0 Equed=N FErr= 1.09D-10 BErr= 1.05D-16 DIIS inversion failure, remove point 9. InvSVX: RCond= 2.21D-08 Info= 0 Equed=N FErr= 1.15D-11 BErr= 7.69D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 3.74D-08 Info= 0 Equed=N FErr= 2.69D-12 BErr= 8.05D-17 DIIS inversion failure, remove point 7. InvSVX: RCond= 4.53D-08 Info= 0 Equed=N FErr= 2.41D-12 BErr= 1.09D-16 DIIS inversion failure, remove point 6. InvSVX: RCond= 2.99D-07 Info= 0 Equed=N FErr= 2.28D-13 BErr= 9.98D-17 RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.01772 0.80736 -0.86150 -0.09544 0.13186 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00175850 RMS(Int)= 0.00000218 Iteration 2 RMS(Cart)= 0.00000427 RMS(Int)= 0.00000165 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000165 ITry= 1 IFail=0 DXMaxC= 7.60D-03 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79935 -0.00001 -0.00008 0.00002 -0.00007 2.79929 R2 2.02762 -0.00000 -0.00004 0.00002 -0.00002 2.02760 R3 2.85775 -0.00001 0.00004 -0.00001 0.00004 2.85779 R4 2.80275 -0.00001 -0.00014 -0.00003 -0.00017 2.80258 R5 2.02821 0.00000 0.00003 0.00000 0.00003 2.02823 R6 2.85762 0.00001 0.00005 0.00002 0.00007 2.85769 R7 2.74111 -0.00001 -0.00006 0.00004 -0.00002 2.74109 R8 2.86172 0.00000 0.00001 0.00002 0.00004 2.86176 R9 2.87405 -0.00000 -0.00002 -0.00001 -0.00003 2.87403 R10 2.06024 0.00000 -0.00000 -0.00000 -0.00000 2.06023 R11 2.04915 -0.00000 -0.00000 -0.00000 -0.00000 2.04914 R12 2.92239 -0.00000 0.00002 0.00001 0.00003 2.92242 R13 2.05034 -0.00000 -0.00000 0.00000 0.00000 2.05034 R14 2.05127 0.00000 0.00000 0.00000 0.00000 2.05127 R15 2.91139 -0.00000 0.00003 0.00000 0.00003 2.91143 R16 2.05079 0.00000 0.00000 -0.00000 0.00000 2.05079 R17 2.05162 0.00000 -0.00000 0.00000 -0.00000 2.05162 R18 2.92994 -0.00000 0.00004 0.00000 0.00004 2.92998 R19 2.04452 0.00000 0.00001 0.00001 0.00001 2.04454 R20 2.05731 -0.00000 -0.00003 -0.00001 -0.00003 2.05727 R21 2.05532 -0.00000 0.00001 -0.00000 0.00001 2.05533 R22 2.05393 0.00000 -0.00002 0.00001 -0.00002 2.05392 R23 2.92345 0.00000 0.00007 -0.00000 0.00007 2.92353 R24 2.04884 0.00000 0.00000 0.00000 0.00000 2.04885 R25 2.05072 -0.00000 -0.00001 -0.00000 -0.00002 2.05070 R26 2.91115 -0.00000 0.00004 -0.00000 0.00004 2.91119 R27 2.05108 -0.00000 0.00000 -0.00000 -0.00000 2.05108 R28 2.04839 0.00000 -0.00000 0.00000 -0.00000 2.04838 R29 2.92330 0.00000 0.00012 0.00002 0.00013 2.92344 R30 2.05467 -0.00000 -0.00000 -0.00001 -0.00001 2.05466 R31 2.05681 0.00000 0.00001 0.00001 0.00002 2.05683 A1 2.09456 -0.00001 0.00002 -0.00004 -0.00003 2.09453 A2 2.09213 -0.00000 -0.00055 -0.00002 -0.00057 2.09155 A3 2.09361 0.00001 -0.00004 0.00007 0.00002 2.09363 A4 2.08486 0.00000 0.00005 0.00002 0.00007 2.08492 A5 2.04518 -0.00000 -0.00010 0.00001 -0.00009 2.04509 A6 2.09103 0.00000 0.00001 0.00002 0.00003 2.09106 A7 2.14699 -0.00000 0.00002 -0.00002 -0.00000 2.14699 A8 1.99439 0.00000 -0.00006 0.00004 -0.00002 1.99437 A9 2.14011 0.00000 -0.00010 -0.00003 -0.00013 2.13998 A10 2.13323 -0.00001 0.00037 -0.00002 0.00034 2.13357 A11 2.03565 0.00001 -0.00048 0.00002 -0.00046 2.03519 A12 2.11203 0.00000 0.00005 0.00002 0.00007 2.11210 A13 1.91797 0.00000 -0.00001 -0.00002 -0.00004 1.91794 A14 1.92935 0.00000 0.00005 0.00000 0.00005 1.92940 A15 1.92360 -0.00000 -0.00005 0.00001 -0.00004 1.92356 A16 1.87518 -0.00000 0.00001 0.00000 0.00002 1.87520 A17 1.89443 0.00000 0.00002 0.00000 0.00002 1.89445 A18 1.92238 -0.00000 -0.00001 0.00000 -0.00001 1.92238 A19 1.91709 -0.00000 -0.00002 0.00001 -0.00001 1.91708 A20 1.90361 -0.00000 -0.00002 0.00000 -0.00002 1.90359 A21 1.93330 0.00000 0.00008 0.00002 0.00009 1.93340 A22 1.88196 0.00000 -0.00001 -0.00001 -0.00001 1.88195 A23 1.92146 -0.00000 -0.00001 -0.00001 -0.00002 1.92143 A24 1.90555 0.00000 -0.00001 -0.00001 -0.00002 1.90553 A25 1.91978 0.00000 -0.00002 -0.00001 -0.00003 1.91975 A26 1.91076 -0.00000 0.00003 -0.00001 0.00002 1.91079 A27 1.93487 -0.00000 -0.00004 0.00001 -0.00003 1.93484 A28 1.88168 -0.00000 0.00001 -0.00000 0.00000 1.88169 A29 1.91194 0.00000 0.00003 0.00002 0.00005 1.91199 A30 1.90394 -0.00000 -0.00001 -0.00000 -0.00001 1.90393 A31 1.92249 0.00000 -0.00016 0.00001 -0.00015 1.92233 A32 1.94397 0.00000 0.00001 -0.00002 -0.00001 1.94396 A33 1.90934 -0.00000 0.00003 -0.00001 0.00002 1.90936 A34 1.91618 -0.00000 0.00006 0.00002 0.00007 1.91626 A35 1.88918 0.00000 0.00001 0.00000 0.00001 1.88919 A36 1.88142 0.00000 0.00005 0.00000 0.00006 1.88147 A37 1.93256 -0.00000 0.00002 0.00000 0.00002 1.93258 A38 1.90287 0.00000 0.00003 0.00001 0.00004 1.90292 A39 1.94497 -0.00000 -0.00021 -0.00001 -0.00022 1.94475 A40 1.87004 -0.00000 0.00005 -0.00000 0.00005 1.87009 A41 1.91410 0.00000 0.00005 -0.00002 0.00003 1.91413 A42 1.89739 0.00000 0.00007 0.00002 0.00009 1.89748 A43 1.90807 0.00000 0.00004 -0.00000 0.00004 1.90810 A44 1.91947 0.00000 0.00001 -0.00001 -0.00000 1.91947 A45 1.91709 -0.00000 -0.00006 0.00001 -0.00006 1.91703 A46 1.87986 -0.00000 0.00002 -0.00000 0.00001 1.87988 A47 1.93476 0.00000 -0.00003 0.00001 -0.00002 1.93474 A48 1.90427 0.00000 0.00004 -0.00001 0.00003 1.90431 A49 1.90324 0.00000 -0.00009 0.00001 -0.00008 1.90317 A50 1.93610 -0.00000 0.00000 -0.00001 -0.00000 1.93609 A51 1.90874 0.00000 0.00013 0.00001 0.00014 1.90887 A52 1.88046 0.00000 -0.00003 -0.00000 -0.00004 1.88042 A53 1.91877 -0.00000 -0.00004 -0.00000 -0.00004 1.91872 A54 1.91635 -0.00000 0.00003 -0.00001 0.00002 1.91637 A55 1.93101 0.00000 -0.00014 0.00000 -0.00013 1.93088 A56 1.90427 -0.00000 -0.00011 0.00003 -0.00008 1.90419 A57 1.93821 0.00001 0.00016 -0.00003 0.00013 1.93835 A58 1.90156 0.00000 0.00011 0.00000 0.00011 1.90167 A59 1.92223 -0.00000 -0.00004 0.00000 -0.00004 1.92219 A60 1.86498 -0.00000 0.00002 -0.00001 0.00001 1.86499 D1 0.73099 -0.00001 -0.00394 0.00003 -0.00390 0.72708 D2 -2.48237 -0.00001 -0.00478 0.00016 -0.00462 -2.48699 D3 -2.32902 0.00000 0.00411 -0.00010 0.00401 -2.32500 D4 0.74081 0.00000 0.00327 0.00003 0.00330 0.74411 D5 -0.25547 -0.00000 -0.00322 -0.00002 -0.00324 -0.25871 D6 -2.34726 -0.00001 -0.00321 -0.00004 -0.00325 -2.35051 D7 1.88473 -0.00001 -0.00326 -0.00003 -0.00329 1.88143 D8 2.96766 0.00001 0.00482 -0.00014 0.00468 2.97234 D9 0.87587 0.00001 0.00483 -0.00016 0.00467 0.88055 D10 -1.17532 0.00001 0.00478 -0.00016 0.00462 -1.17070 D11 0.51181 0.00001 0.00299 0.00021 0.00320 0.51501 D12 -2.69071 0.00001 0.00046 0.00005 0.00051 -2.69020 D13 -2.25803 0.00001 0.00309 0.00008 0.00317 -2.25486 D14 0.82264 0.00000 0.00056 -0.00008 0.00048 0.82312 D15 1.25566 -0.00000 -0.00019 0.00006 -0.00013 1.25553 D16 -2.96067 -0.00000 -0.00015 0.00005 -0.00010 -2.96077 D17 -0.83138 -0.00000 -0.00017 0.00006 -0.00010 -0.83149 D18 -1.51281 -0.00000 -0.00009 -0.00007 -0.00017 -1.51298 D19 0.55405 -0.00000 -0.00006 -0.00008 -0.00014 0.55391 D20 2.68333 -0.00000 -0.00007 -0.00007 -0.00014 2.68319 D21 0.23519 0.00000 0.00048 0.00006 0.00054 0.23573 D22 -2.83155 0.00000 0.00138 -0.00008 0.00130 -2.83024 D23 -2.84046 0.00001 0.00322 0.00023 0.00344 -2.83701 D24 0.37599 0.00000 0.00412 0.00009 0.00421 0.38020 D25 -0.86456 -0.00000 -0.00054 0.00006 -0.00048 -0.86504 D26 -2.99508 -0.00000 -0.00051 0.00005 -0.00046 -2.99554 D27 1.20998 -0.00000 -0.00060 0.00006 -0.00054 1.20943 D28 2.21638 -0.00000 -0.00305 -0.00010 -0.00315 2.21323 D29 0.08586 -0.00000 -0.00302 -0.00011 -0.00313 0.08273 D30 -1.99227 -0.00000 -0.00312 -0.00010 -0.00321 -1.99548 D31 1.94054 0.00000 -0.00150 -0.00006 -0.00156 1.93898 D32 -2.28944 -0.00000 -0.00141 -0.00006 -0.00147 -2.29091 D33 -0.19505 -0.00000 -0.00143 -0.00003 -0.00147 -0.19652 D34 -1.27189 0.00000 -0.00232 0.00006 -0.00226 -1.27414 D35 0.78132 -0.00000 -0.00223 0.00007 -0.00216 0.77916 D36 2.87571 0.00000 -0.00225 0.00009 -0.00216 2.87355 D37 3.04823 0.00000 -0.00010 -0.00003 -0.00013 3.04810 D38 -1.17587 0.00000 -0.00014 -0.00003 -0.00017 -1.17603 D39 0.92185 0.00000 -0.00012 -0.00003 -0.00015 0.92170 D40 0.94696 -0.00000 -0.00007 -0.00001 -0.00007 0.94689 D41 3.00605 -0.00000 -0.00010 -0.00001 -0.00011 3.00594 D42 -1.17941 -0.00000 -0.00009 -0.00001 -0.00010 -1.17951 D43 -1.10156 -0.00000 -0.00008 -0.00001 -0.00010 -1.10166 D44 0.95753 -0.00000 -0.00012 -0.00001 -0.00014 0.95739 D45 3.05525 -0.00000 -0.00011 -0.00002 -0.00012 3.05513 D46 3.13598 -0.00000 0.00009 0.00001 0.00010 3.13607 D47 1.07136 0.00000 0.00007 0.00002 0.00010 1.07146 D48 -1.02995 0.00000 0.00009 0.00002 0.00011 -1.02984 D49 1.01217 -0.00000 0.00007 -0.00001 0.00007 1.01223 D50 -1.05245 -0.00000 0.00006 0.00001 0.00007 -1.05238 D51 3.12942 0.00000 0.00008 0.00001 0.00009 3.12950 D52 -1.05065 -0.00000 0.00010 0.00001 0.00011 -1.05053 D53 -3.11526 -0.00000 0.00008 0.00003 0.00011 -3.11515 D54 1.06661 0.00000 0.00010 0.00003 0.00013 1.06674 D55 0.98139 -0.00000 0.00017 -0.00005 0.00012 0.98151 D56 3.12827 -0.00000 0.00011 -0.00005 0.00006 3.12833 D57 -1.10543 -0.00000 0.00022 -0.00004 0.00018 -1.10526 D58 3.10325 -0.00000 0.00014 -0.00005 0.00009 3.10334 D59 -1.03305 -0.00000 0.00009 -0.00006 0.00003 -1.03302 D60 1.01643 0.00000 0.00019 -0.00004 0.00015 1.01657 D61 -1.12398 -0.00000 0.00016 -0.00005 0.00012 -1.12386 D62 1.02290 -0.00000 0.00011 -0.00005 0.00006 1.02296 D63 3.07238 0.00000 0.00021 -0.00004 0.00017 3.07256 D64 -2.86366 -0.00000 0.00014 0.00001 0.00015 -2.86351 D65 1.35894 -0.00000 0.00009 0.00001 0.00011 1.35904 D66 -0.73713 -0.00000 0.00008 0.00002 0.00011 -0.73702 D67 1.27335 0.00000 0.00023 0.00002 0.00025 1.27359 D68 -0.78724 0.00000 0.00018 0.00003 0.00021 -0.78703 D69 -2.88330 0.00000 0.00017 0.00004 0.00021 -2.88310 D70 -0.76603 -0.00000 0.00010 0.00003 0.00012 -0.76591 D71 -2.82663 -0.00000 0.00005 0.00003 0.00008 -2.82654 D72 1.36050 -0.00000 0.00004 0.00004 0.00008 1.36058 D73 -0.87737 -0.00000 -0.00014 -0.00002 -0.00017 -0.87754 D74 -2.94565 -0.00000 -0.00005 -0.00002 -0.00007 -2.94572 D75 1.22130 -0.00000 -0.00017 -0.00002 -0.00019 1.22112 D76 1.23316 0.00000 -0.00016 -0.00001 -0.00017 1.23298 D77 -0.83512 -0.00000 -0.00007 -0.00001 -0.00008 -0.83520 D78 -2.95135 -0.00000 -0.00019 -0.00001 -0.00019 -2.95154 D79 -2.98264 -0.00000 -0.00014 -0.00001 -0.00015 -2.98279 D80 1.23227 -0.00000 -0.00004 -0.00001 -0.00005 1.23221 D81 -0.88397 -0.00000 -0.00016 -0.00000 -0.00017 -0.88413 D82 -0.68852 0.00000 0.00173 0.00002 0.00174 -0.68677 D83 1.40490 -0.00000 0.00158 0.00006 0.00164 1.40653 D84 -2.83800 -0.00000 0.00164 0.00005 0.00170 -2.83631 D85 1.40063 0.00000 0.00167 0.00004 0.00171 1.40233 D86 -2.78914 0.00000 0.00153 0.00007 0.00160 -2.78754 D87 -0.74886 -0.00000 0.00159 0.00007 0.00166 -0.74720 D88 -2.81667 0.00000 0.00162 0.00003 0.00165 -2.81502 D89 -0.72326 -0.00000 0.00148 0.00006 0.00154 -0.72172 D90 1.31703 -0.00000 0.00154 0.00006 0.00160 1.31863 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.007603 0.001800 NO RMS Displacement 0.001761 0.001200 NO Predicted change in Energy=-1.239781D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Mar 23 10:50:32 2018, MaxMem= 31457280000 cpu: 1.3 elap: 0.1 (Enter /apps/gaussian/g16-a03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.348552 1.212940 -0.366247 2 6 0 1.556257 1.028113 0.587625 3 6 0 0.708057 -0.159691 0.324656 4 6 0 -0.704294 -0.067604 0.007177 5 1 0 -0.846753 1.893529 -1.026729 6 1 0 1.113558 1.909612 1.010633 7 6 0 2.854467 1.133501 -0.180730 8 1 0 2.649235 1.369681 -1.225095 9 1 0 3.469180 1.932626 0.218472 10 6 0 3.620901 -0.208384 -0.121382 11 1 0 4.503078 -0.156756 -0.750916 12 1 0 3.949906 -0.384058 0.898016 13 6 0 2.718218 -1.373599 -0.569793 14 1 0 3.269760 -2.307321 -0.528641 15 1 0 2.407965 -1.216185 -1.598210 16 6 0 1.459408 -1.474523 0.329760 17 1 0 0.832010 -2.288649 -0.008066 18 1 0 1.782727 -1.702288 1.344045 19 6 0 -1.617441 -1.276733 0.138378 20 1 0 -1.426784 -1.991446 -0.658979 21 1 0 -1.405515 -1.780588 1.077813 22 6 0 -3.108209 -0.863520 0.121918 23 1 0 -3.712091 -1.684007 0.492896 24 1 0 -3.423894 -0.654843 -0.895147 25 6 0 -3.310386 0.398659 0.981727 26 1 0 -2.848631 0.244076 1.951752 27 1 0 -4.364547 0.591405 1.144689 28 6 0 -2.659199 1.610837 0.274734 29 1 0 -3.335143 1.976029 -0.494623 30 1 0 -2.517036 2.425400 0.982512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.062996 0.000000 3 C 2.567314 1.483063 0.000000 4 C 1.481318 2.578295 1.450521 0.000000 5 H 1.072959 3.021513 2.908503 2.221553 0.000000 6 H 2.905707 1.073294 2.217433 2.867210 2.827352 7 C 4.207861 1.512225 2.556332 3.760684 3.872001 8 H 4.092002 2.144113 2.916998 3.851031 3.540579 9 H 4.906157 2.147950 3.465957 4.632866 4.492141 10 C 5.174512 2.508858 2.947198 4.329395 5.019724 11 H 6.022093 3.446645 3.944496 5.263020 5.735891 12 H 5.676479 2.796449 3.299798 4.749244 5.648008 13 C 4.823923 2.908263 2.512839 3.708384 4.857153 14 H 5.809252 3.912449 3.450036 4.593097 5.902619 15 H 4.640021 3.246560 2.775478 3.685466 4.537631 16 C 3.948610 2.517750 1.514377 2.600979 4.301421 17 H 4.140563 3.446780 2.158363 2.700649 4.620231 18 H 4.607445 2.842279 2.138614 3.262619 5.046249 19 C 2.554489 3.947974 2.586585 1.520869 3.464389 20 H 3.218680 4.423832 2.980002 2.160306 3.945213 21 H 3.324118 4.111105 2.767985 2.138291 4.270884 22 C 2.765210 5.054939 3.885919 2.534848 3.746317 23 H 3.836241 5.926218 4.678627 3.448988 4.828890 24 H 2.841724 5.461946 4.336602 2.924937 3.626729 25 C 2.515727 4.922981 4.109913 2.821146 3.512552 26 H 2.926099 4.677457 3.931985 2.911477 3.949628 27 H 3.430081 5.962965 5.193064 3.889174 4.334219 28 C 1.512275 4.267029 3.804692 2.590444 2.249151 29 H 2.131979 5.098588 4.645427 3.368917 2.545983 30 H 2.157444 4.324357 4.185295 3.233014 2.666417 6 7 8 9 10 6 H 0.000000 7 C 2.247768 0.000000 8 H 2.765558 1.090229 0.000000 9 H 2.485358 1.084359 1.753027 0.000000 10 C 3.471907 1.546479 2.156991 2.173118 0.000000 11 H 4.343015 2.169745 2.447773 2.524713 1.084996 12 H 3.649449 2.160247 3.045480 2.461687 1.085485 13 C 3.981477 2.540764 2.821305 3.480866 1.540660 14 H 4.980070 3.483212 3.793474 4.309883 2.166724 15 H 4.272254 2.780222 2.623762 3.787020 2.160532 16 C 3.469232 3.001429 3.452935 3.957301 2.545326 17 H 4.329251 3.978851 4.262258 4.982484 3.481128 18 H 3.688465 3.393414 4.097354 4.162167 2.785338 19 C 4.286254 5.090090 5.202604 6.014990 5.352483 20 H 4.945623 5.321947 5.313340 6.335512 5.380282 21 H 4.468536 5.312560 5.627484 6.187817 5.401366 22 C 5.128683 6.295490 6.320585 7.147713 6.765303 23 H 6.038959 7.177172 7.262435 8.045246 7.505169 24 H 5.549495 6.567068 6.410183 7.446449 7.101209 25 C 4.674943 6.316384 6.428843 6.992719 7.044721 26 H 4.399847 6.153364 6.448711 6.765367 6.808631 27 H 5.636069 7.359671 7.444106 8.001501 8.124652 28 C 3.855452 5.553000 5.521514 6.137079 6.550277 29 H 4.696929 6.254571 6.059210 6.841725 7.300515 30 H 3.667156 5.645811 5.716505 6.054862 6.769761 11 12 13 14 15 11 H 0.000000 12 H 1.754035 0.000000 13 C 2.167772 2.156551 0.000000 14 H 2.489058 2.489355 1.085232 0.000000 15 H 2.495956 3.049781 1.085669 1.754208 0.000000 16 C 3.488309 2.777519 1.550479 2.169741 2.164154 17 H 4.309703 3.764270 2.170400 2.492784 2.482412 18 H 3.765347 2.575527 2.155448 2.466634 3.046979 19 C 6.285376 5.689400 4.394182 5.039023 4.384437 20 H 6.207882 5.823807 4.191746 4.708958 4.023491 21 H 6.394729 5.537433 4.459308 4.971553 4.692790 22 C 7.693702 7.116826 5.889474 6.571626 5.788902 23 H 8.447992 7.782043 6.524917 7.083664 6.484339 24 H 7.943915 7.593529 6.192576 6.904347 5.900845 25 C 8.022516 7.302842 6.472417 7.273366 6.477911 26 H 7.843004 6.908330 6.321778 7.077901 6.508947 27 H 9.098782 8.375112 7.547599 8.335783 7.527136 28 C 7.448125 6.931693 6.207794 7.151918 6.097222 29 H 8.127249 7.783406 6.918732 7.872292 6.662689 30 H 7.678171 7.051350 6.652062 7.626876 6.646570 16 17 18 19 20 16 C 0.000000 17 H 1.081922 0.000000 18 H 1.088662 1.753820 0.000000 19 C 3.089134 2.654285 3.632612 0.000000 20 H 3.094336 2.369423 3.794295 1.087632 0.000000 21 H 2.976751 2.538460 3.200296 1.086886 1.749675 22 C 4.612987 4.192042 5.110614 1.547063 2.170071 23 H 5.178310 4.611443 5.560378 2.163126 2.577589 24 H 5.100873 4.644238 5.763680 2.172140 2.414690 25 C 5.165734 5.035946 5.521327 2.526705 3.457235 26 H 4.913619 4.878801 5.060347 2.667773 3.719560 27 H 6.233027 6.052087 6.564278 3.471194 4.307527 28 C 5.146397 5.241613 5.643662 3.072769 3.920090 29 H 5.964364 5.982423 6.565311 3.732513 4.405645 30 H 5.607815 5.866823 5.971304 3.902258 4.836493 21 22 23 24 25 21 H 0.000000 22 C 2.157293 0.000000 23 H 2.381543 1.084203 0.000000 24 H 3.038704 1.085184 1.751827 0.000000 25 C 2.896011 1.540533 2.176653 2.155320 0.000000 26 H 2.635454 2.154632 2.567358 3.040364 1.085385 27 H 3.792979 2.177441 2.455205 2.568831 1.083957 28 C 3.703839 2.519406 3.465857 2.662083 1.547016 29 H 4.506461 2.914560 3.809612 2.662665 2.160629 30 H 4.351424 3.450667 4.307563 3.719663 2.176485 26 27 28 29 30 26 H 0.000000 27 H 1.752138 0.000000 28 C 2.171706 2.168933 0.000000 29 H 3.036627 2.379957 1.087279 0.000000 30 H 2.409887 2.608282 1.088427 1.747330 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 RotChk: IX=2 Diff= 2.65D-04 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 -1.411812 1.104210 -0.637704 2 6 0 1.407425 1.188721 0.556744 3 6 0 0.685108 -0.072546 0.261892 4 6 0 -0.698172 -0.107916 -0.173191 5 1 0 -0.913776 1.808786 -1.275492 6 1 0 0.859548 2.039490 0.914490 7 6 0 2.752768 1.385117 -0.105301 8 1 0 2.617691 1.577986 -1.169799 9 1 0 3.263718 2.242722 0.318112 10 6 0 3.619296 0.114696 0.058280 11 1 0 4.544215 0.225670 -0.497980 12 1 0 3.874411 -0.008029 1.106198 13 6 0 2.856671 -1.133123 -0.426473 14 1 0 3.477745 -2.015580 -0.311294 15 1 0 2.622442 -1.027218 -1.481270 16 6 0 1.539010 -1.318596 0.369362 17 1 0 1.011516 -2.190745 0.006511 18 1 0 1.793196 -1.493813 1.413332 19 6 0 -1.516503 -1.386472 -0.080068 20 1 0 -1.201036 -2.101398 -0.836576 21 1 0 -1.343888 -1.847928 0.888738 22 6 0 -3.029494 -1.101379 -0.231669 23 1 0 -3.592948 -1.960886 0.113676 24 1 0 -3.274294 -0.944596 -1.277191 25 6 0 -3.406733 0.159414 0.569163 26 1 0 -3.017364 0.067747 1.578148 27 1 0 -4.483163 0.266134 0.638966 28 6 0 -2.800179 1.405044 -0.119137 29 1 0 -3.436519 1.693194 -0.952333 30 1 0 -2.785802 2.245444 0.572379 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1363240 0.5078232 0.4354918 Leave Link 202 at Fri Mar 23 10:50:32 2018, MaxMem= 31457280000 cpu: 0.2 elap: 0.0 (Enter /apps/gaussian/g16-a03/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 144 symmetry adapted cartesian basis functions of A symmetry. There are 144 symmetry adapted basis functions of A symmetry. 144 basis functions, 234 primitive gaussians, 144 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 694.8849191915 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Fri Mar 23 10:50:33 2018, MaxMem= 31457280000 cpu: 1.2 elap: 0.1 (Enter /apps/gaussian/g16-a03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 6.23D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Leave Link 302 at Fri Mar 23 10:50:33 2018, MaxMem= 31457280000 cpu: 2.6 elap: 0.1 (Enter /apps/gaussian/g16-a03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 23 10:50:33 2018, MaxMem= 31457280000 cpu: 0.6 elap: 0.0 (Enter /apps/gaussian/g16-a03/l401.exe) Initial guess from the checkpoint file: "CAS_S1_opt.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000022 -0.000014 0.000036 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Fri Mar 23 10:50:33 2018, MaxMem= 31457280000 cpu: 2.3 elap: 0.1 (Enter /apps/gaussian/g16-a03/l405.exe) Truncation Level= 99999 a= 2 b= 0 c= 2 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 4 no. active ELECTRONS (N)= 4 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 BOTTOM WEIGHT= 6 TOP WEIGHT= 14 Configuration 1 Symmetry 1 1100 Configuration 2 Symmetry 1 1ab0 Configuration 3 Symmetry 1 1010 Configuration 4 Symmetry 1 a1b0 Configuration 5 Symmetry 1 1a0b Configuration 6 Symmetry 1 ab10 Configuration 7 Symmetry 1 10ab Configuration 8 Symmetry 1 a10b Configuration 9 Symmetry 1 0110 Configuration 10 Symmetry 1 abab Configuration 11 Symmetry 1 1001 Configuration 12 Symmetry 1 aabb Configuration 13 Symmetry 1 01ab Configuration 14 Symmetry 1 ab01 Configuration 15 Symmetry 1 a01b Configuration 16 Symmetry 1 0101 Configuration 17 Symmetry 1 0a1b Configuration 18 Symmetry 1 a0b1 Configuration 19 Symmetry 1 0ab1 Configuration 20 Symmetry 1 0011 NO OF BASIS FUNCTIONS = 20 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 20 TERTIARY SPACE = 20 NO. OF ORBITALS = 4 NO. OF ELECTRONS = 4 NO. OF WEIGHTS = 9 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 3693 LenMCI= 1527. Leave Link 405 at Fri Mar 23 10:50:52 2018, MaxMem= 31457280000 cpu: 459.0 elap: 19.1 (Enter /apps/gaussian/g16-a03/l510.exe) Enter MCSCF program. NBasis= 144 NCore= 43 NVal= 4 NVirt= 97 IFrame=0 Acc= 1.00D-08. Memory needed for Incore Integrals: 60912900 Integrals KEPT IN MEMORY IBUJAK length= 229680 Integral file not found: evaluate integrals FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 2ND ORD PT ENERGY CV -0.000001 CU -0.000004 UV -0.000001 TOTAL -462.167639 ITN= 1 MaxIt= 64 E= -462.1676328383 DE=-4.62D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -462.1676410922 DE=-8.25D-06 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -462.1676421514 DE=-1.06D-06 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -462.1676423907 DE=-2.39D-07 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -462.1676424649 DE=-7.41D-08 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -462.1676424915 DE=-2.66D-08 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -462.1676425016 DE=-1.02D-08 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -462.1676425056 DE=-3.99D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -462.2793408 ( 1) 0.7920024 ( 3)-0.3892711 ( 4)-0.3482328 ( 10)-0.2255894 ( 16)-0.1341696 ( 12) 0.0944719 ( 5)-0.0828981 ( 17)-0.0814728 ( 20) 0.0705728 ( 18)-0.0482311 ( 9) 0.0256580 ( 11)-0.0235659 ( 7) 0.0066965 ( 2) 0.0047162 ( 6) 0.0036949 ( 15) 0.0017345 ( 14) 0.0015156 ( 8) 0.0006615 ( 13) 0.0005066 ( 19) 0.0001368 ( ( 2) EIGENVALUE -462.1676425 3.0395 eV ( 4) 0.6305085 ( 3)-0.4825740 ( 5)-0.3796050 ( 10) 0.3486722 ( 18) 0.1916090 ( 11) 0.1698460 ( 16)-0.1187795 ( 1) 0.0822125 ( 17)-0.0805121 ( 9) 0.0796399 ( 20) 0.0637051 ( 12)-0.0200118 ( 6)-0.0089496 ( 7)-0.0072912 ( 2)-0.0066028 ( 8)-0.0026647 ( 13) 0.0024566 ( 14) 0.0017555 ( 15)-0.0015205 ( 19) 0.0010030 ( Final one electron symbolic density matrix: 1 2 3 4 1 0.138168D+01 2 0.113344D-04 0.112221D+01 3 -0.208895D-05 -0.107443D-04 0.105602D+01 4 -0.229030D-05 0.518778D-06 -0.902612D-05 0.440089D+00 MCSCF converged. Leave Link 510 at Fri Mar 23 10:51:31 2018, MaxMem= 31457280000 cpu: 843.2 elap: 35.2 (Enter /apps/gaussian/g16-a03/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. Leave Link 701 at Fri Mar 23 10:51:35 2018, MaxMem= 31457280000 cpu: 2.6 elap: 0.1 (Enter /apps/gaussian/g16-a03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 23 10:51:35 2018, MaxMem= 31457280000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-a03/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 300000000 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 300000000 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Mar 23 10:51:35 2018, MaxMem= 31457280000 cpu: 13.5 elap: 0.6 (Enter /apps/gaussian/g16-a03/l716.exe) Dipole =-5.54672635D-02-6.15295548D-02-5.94281911D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001622 0.000000556 -0.000002904 2 6 -0.000000390 0.000005793 -0.000000299 3 6 -0.000003956 -0.000003310 -0.000001020 4 6 0.000000357 -0.000003214 0.000002636 5 1 -0.000001591 -0.000001187 -0.000000715 6 1 0.000000638 -0.000000063 0.000001399 7 6 0.000003143 -0.000001253 -0.000000480 8 1 -0.000000377 -0.000000431 -0.000000166 9 1 -0.000000042 0.000000292 -0.000000278 10 6 -0.000000779 0.000001978 0.000000673 11 1 -0.000000215 0.000000268 -0.000000050 12 1 0.000000416 0.000000669 0.000000361 13 6 -0.000002680 -0.000000905 0.000000963 14 1 0.000000069 0.000000006 0.000000440 15 1 -0.000000157 -0.000000520 -0.000000124 16 6 0.000001553 -0.000002465 -0.000001719 17 1 0.000000202 0.000000755 0.000000374 18 1 0.000000395 0.000000144 0.000000054 19 6 0.000002011 -0.000001415 -0.000000301 20 1 0.000000195 0.000000227 -0.000000144 21 1 0.000000771 0.000000782 -0.000000182 22 6 -0.000000192 0.000001949 -0.000000437 23 1 -0.000000237 0.000000387 0.000000917 24 1 -0.000000130 -0.000000273 0.000000092 25 6 0.000000531 -0.000001921 0.000001088 26 1 -0.000000570 0.000000398 -0.000000090 27 1 -0.000000019 0.000000493 -0.000001103 28 6 -0.000000997 0.000003183 -0.000000575 29 1 0.000001364 -0.000000125 0.000000406 30 1 -0.000000934 -0.000000799 0.000001185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005793 RMS 0.000001387 Leave Link 716 at Fri Mar 23 10:51:36 2018, MaxMem= 31457280000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-a03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005137 RMS 0.000000753 Search for a local minimum. Step number 33 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .75270D-06 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 DE= -1.79D-07 DEPred=-1.24D-07 R= 1.45D+00 Trust test= 1.45D+00 RLast= 1.71D-02 DXMaxT set to 1.50D+00 ITU= 0 -1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00100 0.00188 0.00242 0.00351 0.00447 Eigenvalues --- 0.00547 0.00657 0.00786 0.00849 0.01216 Eigenvalues --- 0.01318 0.02833 0.03000 0.03057 0.03330 Eigenvalues --- 0.04216 0.04434 0.04613 0.04874 0.04889 Eigenvalues --- 0.05018 0.05270 0.05306 0.05749 0.05978 Eigenvalues --- 0.06129 0.06374 0.07181 0.07413 0.07776 Eigenvalues --- 0.07942 0.08133 0.08346 0.08484 0.08941 Eigenvalues --- 0.08996 0.09083 0.09247 0.09493 0.11204 Eigenvalues --- 0.11543 0.11992 0.12084 0.13160 0.14487 Eigenvalues --- 0.16445 0.17117 0.18384 0.19178 0.22650 Eigenvalues --- 0.22731 0.23148 0.23452 0.24421 0.25227 Eigenvalues --- 0.26545 0.27581 0.28090 0.28423 0.29773 Eigenvalues --- 0.30164 0.30478 0.30758 0.35035 0.35229 Eigenvalues --- 0.35308 0.35340 0.35406 0.35445 0.35456 Eigenvalues --- 0.35492 0.35523 0.35609 0.35643 0.35716 Eigenvalues --- 0.35822 0.35889 0.36041 0.36277 0.36463 Eigenvalues --- 0.37212 0.41516 0.42858 0.51396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-4.16869405D-10. NNeg= 0 NGDIIS=10 SimSw= 2.50D-03 Rises=F DC= -1.79D-07 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.6931376458D-04 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 2.82D-09 Info= 0 Equed=N FErr= 6.37D-11 BErr= 9.32D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 2.91D-09 Info= 0 Equed=N FErr= 1.26D-11 BErr= 6.01D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 4.84D-09 Info= 0 Equed=N FErr= 3.64D-12 BErr= 4.15D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 5.65D-09 Info= 0 Equed=N FErr= 1.38D-12 BErr= 2.07D-16 DIIS inversion failure, remove point 7. InvSVX: RCond= 1.22D-08 Info= 0 Equed=N FErr= 3.14D-13 BErr= 1.47D-16 DIIS inversion failure, remove point 6. InvSVX: RCond= 5.16D-08 Info= 0 Equed=N FErr= 2.83D-13 BErr= 9.39D-17 DIIS inversion failure, remove point 5. InvSVX: RCond= 3.86D-07 Info= 0 Equed=N FErr= 1.81D-14 BErr= 7.30D-17 RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.24967 -0.21015 -0.17266 0.13313 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00010096 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000025 ITry= 1 IFail=0 DXMaxC= 5.41D-04 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79929 0.00000 0.00000 -0.00001 -0.00000 2.79928 R2 2.02760 -0.00000 0.00000 -0.00000 -0.00000 2.02759 R3 2.85779 0.00000 -0.00002 0.00002 0.00000 2.85779 R4 2.80258 0.00001 -0.00002 0.00003 0.00001 2.80259 R5 2.02823 0.00000 0.00000 -0.00000 -0.00000 2.02823 R6 2.85769 0.00000 0.00002 -0.00001 0.00000 2.85769 R7 2.74109 -0.00000 -0.00001 0.00000 -0.00000 2.74108 R8 2.86176 0.00000 0.00001 -0.00000 0.00001 2.86176 R9 2.87403 -0.00000 -0.00000 -0.00000 -0.00001 2.87402 R10 2.06023 0.00000 -0.00000 0.00000 -0.00000 2.06023 R11 2.04914 0.00000 -0.00000 0.00000 0.00000 2.04914 R12 2.92242 -0.00000 -0.00000 -0.00001 -0.00001 2.92241 R13 2.05034 -0.00000 0.00000 -0.00000 -0.00000 2.05034 R14 2.05127 0.00000 0.00000 0.00000 0.00000 2.05127 R15 2.91143 0.00000 0.00000 0.00000 0.00001 2.91143 R16 2.05079 0.00000 -0.00000 0.00000 0.00000 2.05079 R17 2.05162 0.00000 0.00000 0.00000 0.00000 2.05162 R18 2.92998 -0.00000 0.00000 -0.00001 -0.00001 2.92997 R19 2.04454 -0.00000 0.00000 -0.00000 -0.00000 2.04454 R20 2.05727 0.00000 -0.00000 0.00000 0.00000 2.05727 R21 2.05533 0.00000 0.00000 0.00000 0.00000 2.05533 R22 2.05392 -0.00000 0.00000 -0.00001 -0.00000 2.05391 R23 2.92353 0.00000 0.00000 0.00001 0.00001 2.92354 R24 2.04885 0.00000 0.00000 -0.00000 0.00000 2.04885 R25 2.05070 -0.00000 -0.00000 0.00000 -0.00000 2.05070 R26 2.91119 -0.00000 -0.00000 0.00000 0.00000 2.91119 R27 2.05108 -0.00000 -0.00000 -0.00000 -0.00000 2.05108 R28 2.04838 -0.00000 0.00000 -0.00000 -0.00000 2.04838 R29 2.92344 0.00000 0.00002 -0.00000 0.00001 2.92345 R30 2.05466 -0.00000 -0.00000 -0.00000 -0.00001 2.05465 R31 2.05683 0.00000 0.00001 -0.00000 0.00000 2.05683 A1 2.09453 0.00000 -0.00003 0.00003 0.00001 2.09453 A2 2.09155 0.00000 -0.00004 0.00000 -0.00003 2.09152 A3 2.09363 -0.00000 0.00004 -0.00004 0.00001 2.09364 A4 2.08492 0.00000 -0.00000 0.00001 0.00000 2.08493 A5 2.04509 -0.00000 -0.00002 0.00002 0.00000 2.04509 A6 2.09106 0.00000 -0.00001 0.00002 0.00001 2.09107 A7 2.14699 -0.00000 0.00001 -0.00002 -0.00001 2.14698 A8 1.99437 0.00000 0.00000 0.00001 0.00002 1.99439 A9 2.13998 0.00000 -0.00001 0.00001 -0.00000 2.13998 A10 2.13357 -0.00000 0.00001 0.00000 0.00001 2.13358 A11 2.03519 0.00000 -0.00002 -0.00001 -0.00003 2.03516 A12 2.11210 0.00000 0.00002 -0.00000 0.00002 2.11212 A13 1.91794 -0.00000 -0.00001 0.00001 -0.00000 1.91794 A14 1.92940 0.00000 0.00000 -0.00000 0.00000 1.92940 A15 1.92356 -0.00000 -0.00001 0.00000 -0.00000 1.92355 A16 1.87520 0.00000 0.00000 -0.00000 0.00000 1.87520 A17 1.89445 0.00000 0.00001 -0.00001 0.00000 1.89445 A18 1.92238 0.00000 0.00000 0.00000 0.00000 1.92238 A19 1.91708 -0.00000 0.00000 -0.00001 -0.00000 1.91707 A20 1.90359 -0.00000 -0.00000 0.00000 -0.00000 1.90359 A21 1.93340 0.00000 0.00001 -0.00001 0.00000 1.93340 A22 1.88195 0.00000 -0.00000 0.00000 -0.00000 1.88195 A23 1.92143 -0.00000 -0.00000 0.00000 -0.00000 1.92143 A24 1.90553 0.00000 -0.00000 0.00001 0.00001 1.90554 A25 1.91975 -0.00000 -0.00000 0.00000 -0.00000 1.91974 A26 1.91079 -0.00000 0.00000 0.00000 0.00000 1.91079 A27 1.93484 0.00000 0.00000 -0.00000 0.00000 1.93484 A28 1.88169 0.00000 -0.00000 0.00000 -0.00000 1.88169 A29 1.91199 -0.00000 0.00001 -0.00001 -0.00000 1.91199 A30 1.90393 -0.00000 -0.00000 0.00000 0.00000 1.90393 A31 1.92233 -0.00000 -0.00001 0.00001 0.00000 1.92234 A32 1.94396 0.00000 -0.00000 -0.00000 -0.00001 1.94395 A33 1.90936 0.00000 -0.00000 0.00001 0.00000 1.90937 A34 1.91626 0.00000 0.00000 -0.00000 0.00000 1.91626 A35 1.88919 -0.00000 0.00000 -0.00000 -0.00000 1.88919 A36 1.88147 0.00000 0.00001 -0.00000 0.00000 1.88147 A37 1.93258 0.00000 0.00001 -0.00001 -0.00000 1.93258 A38 1.90292 -0.00000 0.00000 0.00000 0.00001 1.90292 A39 1.94475 -0.00000 -0.00002 -0.00001 -0.00003 1.94472 A40 1.87009 -0.00000 -0.00000 0.00001 0.00001 1.87010 A41 1.91413 0.00000 0.00000 0.00000 0.00000 1.91414 A42 1.89748 0.00000 0.00001 0.00001 0.00002 1.89750 A43 1.90810 0.00000 0.00001 -0.00001 0.00000 1.90810 A44 1.91947 -0.00000 -0.00001 0.00000 -0.00000 1.91947 A45 1.91703 0.00000 -0.00001 0.00001 0.00001 1.91704 A46 1.87988 0.00000 -0.00000 0.00000 0.00000 1.87988 A47 1.93474 -0.00000 0.00000 -0.00002 -0.00001 1.93472 A48 1.90431 -0.00000 0.00000 0.00000 0.00000 1.90431 A49 1.90317 -0.00000 -0.00000 0.00000 -0.00000 1.90316 A50 1.93609 0.00000 0.00000 -0.00001 -0.00000 1.93609 A51 1.90887 0.00000 0.00001 0.00001 0.00002 1.90889 A52 1.88042 0.00000 -0.00001 0.00001 -0.00000 1.88042 A53 1.91872 0.00000 -0.00001 0.00000 -0.00000 1.91872 A54 1.91637 -0.00000 0.00000 -0.00001 -0.00001 1.91636 A55 1.93088 -0.00000 -0.00001 -0.00001 -0.00001 1.93086 A56 1.90419 -0.00000 0.00001 -0.00001 -0.00000 1.90419 A57 1.93835 0.00000 0.00001 0.00001 0.00002 1.93837 A58 1.90167 0.00000 0.00001 0.00001 0.00001 1.90168 A59 1.92219 -0.00000 -0.00001 -0.00001 -0.00002 1.92217 A60 1.86499 0.00000 -0.00001 0.00001 0.00000 1.86499 D1 0.72708 0.00000 -0.00012 0.00010 -0.00002 0.72707 D2 -2.48699 0.00000 -0.00005 0.00004 -0.00001 -2.48700 D3 -2.32500 0.00000 0.00012 0.00012 0.00023 -2.32477 D4 0.74411 0.00000 0.00019 0.00005 0.00024 0.74435 D5 -0.25871 -0.00000 -0.00021 -0.00006 -0.00027 -0.25898 D6 -2.35051 -0.00000 -0.00022 -0.00006 -0.00027 -2.35078 D7 1.88143 -0.00000 -0.00022 -0.00007 -0.00029 1.88114 D8 2.97234 -0.00000 0.00003 -0.00005 -0.00002 2.97232 D9 0.88055 -0.00000 0.00002 -0.00004 -0.00002 0.88052 D10 -1.17070 -0.00000 0.00002 -0.00005 -0.00004 -1.17074 D11 0.51501 0.00000 -0.00002 0.00003 0.00001 0.51502 D12 -2.69020 0.00000 -0.00004 0.00006 0.00001 -2.69018 D13 -2.25486 -0.00000 0.00007 -0.00011 -0.00004 -2.25491 D14 0.82312 -0.00000 0.00004 -0.00009 -0.00004 0.82308 D15 1.25553 0.00000 -0.00003 0.00004 0.00001 1.25554 D16 -2.96077 0.00000 -0.00003 0.00004 0.00002 -2.96075 D17 -0.83149 0.00000 -0.00003 0.00005 0.00002 -0.83147 D18 -1.51298 -0.00000 0.00006 -0.00010 -0.00004 -1.51302 D19 0.55391 -0.00000 0.00006 -0.00010 -0.00004 0.55387 D20 2.68319 -0.00000 0.00006 -0.00010 -0.00004 2.68315 D21 0.23573 0.00000 0.00014 -0.00004 0.00010 0.23583 D22 -2.83024 0.00000 0.00007 0.00002 0.00010 -2.83014 D23 -2.83701 0.00000 0.00017 -0.00007 0.00010 -2.83691 D24 0.38020 0.00000 0.00010 -0.00000 0.00010 0.38030 D25 -0.86504 -0.00000 -0.00002 0.00006 0.00004 -0.86500 D26 -2.99554 -0.00000 -0.00002 0.00006 0.00004 -2.99550 D27 1.20943 -0.00000 -0.00002 0.00007 0.00005 1.20948 D28 2.21323 -0.00000 -0.00005 0.00009 0.00004 2.21327 D29 0.08273 -0.00000 -0.00004 0.00009 0.00004 0.08277 D30 -1.99548 -0.00000 -0.00005 0.00009 0.00005 -1.99544 D31 1.93898 -0.00000 -0.00007 -0.00003 -0.00010 1.93888 D32 -2.29091 -0.00000 -0.00007 -0.00002 -0.00009 -2.29100 D33 -0.19652 -0.00000 -0.00006 -0.00002 -0.00008 -0.19660 D34 -1.27414 -0.00000 -0.00000 -0.00009 -0.00009 -1.27424 D35 0.77916 -0.00000 0.00000 -0.00009 -0.00008 0.77908 D36 2.87355 -0.00000 0.00000 -0.00008 -0.00008 2.87348 D37 3.04810 -0.00000 0.00000 0.00001 0.00001 3.04811 D38 -1.17603 -0.00000 0.00000 0.00001 0.00001 -1.17603 D39 0.92170 0.00000 0.00000 0.00001 0.00002 0.92172 D40 0.94689 0.00000 0.00001 0.00000 0.00001 0.94691 D41 3.00594 -0.00000 0.00001 0.00000 0.00001 3.00595 D42 -1.17951 0.00000 0.00001 0.00001 0.00002 -1.17949 D43 -1.10166 0.00000 0.00000 0.00001 0.00001 -1.10165 D44 0.95739 -0.00000 0.00000 0.00001 0.00001 0.95740 D45 3.05513 0.00000 0.00000 0.00001 0.00001 3.05514 D46 3.13607 -0.00000 0.00001 -0.00003 -0.00002 3.13606 D47 1.07146 -0.00000 0.00002 -0.00003 -0.00002 1.07144 D48 -1.02984 -0.00000 0.00002 -0.00004 -0.00002 -1.02986 D49 1.01223 0.00000 0.00000 -0.00002 -0.00001 1.01222 D50 -1.05238 0.00000 0.00001 -0.00002 -0.00001 -1.05239 D51 3.12950 -0.00000 0.00001 -0.00002 -0.00001 3.12949 D52 -1.05053 -0.00000 0.00001 -0.00003 -0.00001 -1.05055 D53 -3.11515 -0.00000 0.00002 -0.00003 -0.00001 -3.11516 D54 1.06674 -0.00000 0.00002 -0.00003 -0.00002 1.06672 D55 0.98151 -0.00000 -0.00001 -0.00000 -0.00002 0.98150 D56 3.12833 -0.00000 -0.00002 -0.00000 -0.00002 3.12831 D57 -1.10526 -0.00000 -0.00001 -0.00001 -0.00002 -1.10528 D58 3.10334 -0.00000 -0.00002 -0.00000 -0.00002 3.10333 D59 -1.03302 -0.00000 -0.00002 -0.00000 -0.00003 -1.03305 D60 1.01657 -0.00000 -0.00001 -0.00001 -0.00002 1.01655 D61 -1.12386 -0.00000 -0.00002 -0.00000 -0.00002 -1.12388 D62 1.02296 -0.00000 -0.00002 -0.00000 -0.00003 1.02293 D63 3.07256 -0.00000 -0.00001 -0.00001 -0.00003 3.07253 D64 -2.86351 0.00000 -0.00002 0.00002 0.00000 -2.86351 D65 1.35904 0.00000 -0.00002 0.00002 0.00000 1.35905 D66 -0.73702 -0.00000 -0.00001 0.00000 -0.00001 -0.73703 D67 1.27359 0.00000 -0.00001 0.00003 0.00002 1.27361 D68 -0.78703 0.00000 -0.00001 0.00003 0.00002 -0.78701 D69 -2.88310 0.00000 -0.00001 0.00002 0.00001 -2.88309 D70 -0.76591 -0.00000 -0.00002 0.00002 0.00000 -0.76591 D71 -2.82654 -0.00000 -0.00002 0.00002 0.00000 -2.82654 D72 1.36058 -0.00000 -0.00001 0.00000 -0.00001 1.36058 D73 -0.87754 -0.00000 -0.00001 -0.00003 -0.00004 -0.87758 D74 -2.94572 -0.00000 -0.00000 -0.00003 -0.00003 -2.94575 D75 1.22112 0.00000 -0.00001 -0.00002 -0.00003 1.22109 D76 1.23298 0.00000 -0.00000 -0.00003 -0.00004 1.23295 D77 -0.83520 -0.00000 0.00000 -0.00004 -0.00003 -0.83523 D78 -2.95154 0.00000 -0.00001 -0.00002 -0.00003 -2.95157 D79 -2.98279 -0.00000 -0.00000 -0.00004 -0.00004 -2.98284 D80 1.23221 -0.00000 0.00001 -0.00004 -0.00004 1.23217 D81 -0.88413 0.00000 -0.00001 -0.00003 -0.00003 -0.88417 D82 -0.68677 0.00000 0.00012 0.00005 0.00017 -0.68660 D83 1.40653 -0.00000 0.00014 0.00003 0.00017 1.40670 D84 -2.83631 -0.00000 0.00013 0.00004 0.00017 -2.83614 D85 1.40233 0.00000 0.00012 0.00006 0.00018 1.40251 D86 -2.78754 0.00000 0.00014 0.00004 0.00018 -2.78737 D87 -0.74720 0.00000 0.00013 0.00005 0.00018 -0.74702 D88 -2.81502 0.00000 0.00011 0.00006 0.00017 -2.81485 D89 -0.72172 -0.00000 0.00013 0.00004 0.00017 -0.72155 D90 1.31863 -0.00000 0.00012 0.00005 0.00017 1.31880 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000541 0.001800 YES RMS Displacement 0.000101 0.001200 YES Predicted change in Energy=-9.118957D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.4813 -DE/DX = 0.0 ! ! R2 R(1,5) 1.073 -DE/DX = 0.0 ! ! R3 R(1,28) 1.5123 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4831 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0733 -DE/DX = 0.0 ! ! R6 R(2,7) 1.5122 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4505 -DE/DX = 0.0 ! ! R8 R(3,16) 1.5144 -DE/DX = 0.0 ! ! R9 R(4,19) 1.5209 -DE/DX = 0.0 ! ! R10 R(7,8) 1.0902 -DE/DX = 0.0 ! ! R11 R(7,9) 1.0844 -DE/DX = 0.0 ! ! R12 R(7,10) 1.5465 -DE/DX = 0.0 ! ! R13 R(10,11) 1.085 -DE/DX = 0.0 ! ! R14 R(10,12) 1.0855 -DE/DX = 0.0 ! ! R15 R(10,13) 1.5407 -DE/DX = 0.0 ! ! R16 R(13,14) 1.0852 -DE/DX = 0.0 ! ! R17 R(13,15) 1.0857 -DE/DX = 0.0 ! ! R18 R(13,16) 1.5505 -DE/DX = 0.0 ! ! R19 R(16,17) 1.0819 -DE/DX = 0.0 ! ! R20 R(16,18) 1.0887 -DE/DX = 0.0 ! ! R21 R(19,20) 1.0876 -DE/DX = 0.0 ! ! R22 R(19,21) 1.0869 -DE/DX = 0.0 ! ! R23 R(19,22) 1.5471 -DE/DX = 0.0 ! ! R24 R(22,23) 1.0842 -DE/DX = 0.0 ! ! R25 R(22,24) 1.0852 -DE/DX = 0.0 ! ! R26 R(22,25) 1.5405 -DE/DX = 0.0 ! ! R27 R(25,26) 1.0854 -DE/DX = 0.0 ! ! R28 R(25,27) 1.084 -DE/DX = 0.0 ! ! R29 R(25,28) 1.547 -DE/DX = 0.0 ! ! R30 R(28,29) 1.0873 -DE/DX = 0.0 ! ! R31 R(28,30) 1.0884 -DE/DX = 0.0 ! ! A1 A(4,1,5) 120.0075 -DE/DX = 0.0 ! ! A2 A(4,1,28) 119.8371 -DE/DX = 0.0 ! ! A3 A(5,1,28) 119.9563 -DE/DX = 0.0 ! ! A4 A(3,2,6) 119.4573 -DE/DX = 0.0 ! ! A5 A(3,2,7) 117.1748 -DE/DX = 0.0 ! ! A6 A(6,2,7) 119.8089 -DE/DX = 0.0 ! ! A7 A(2,3,4) 123.0136 -DE/DX = 0.0 ! ! A8 A(2,3,16) 114.2692 -DE/DX = 0.0 ! ! A9 A(4,3,16) 122.612 -DE/DX = 0.0 ! ! A10 A(1,4,3) 122.2445 -DE/DX = 0.0 ! ! A11 A(1,4,19) 116.608 -DE/DX = 0.0 ! ! A12 A(3,4,19) 121.0147 -DE/DX = 0.0 ! ! A13 A(2,7,8) 109.8898 -DE/DX = 0.0 ! ! A14 A(2,7,9) 110.5465 -DE/DX = 0.0 ! ! A15 A(2,7,10) 110.2118 -DE/DX = 0.0 ! ! A16 A(8,7,9) 107.4411 -DE/DX = 0.0 ! ! A17 A(8,7,10) 108.5439 -DE/DX = 0.0 ! ! A18 A(9,7,10) 110.144 -DE/DX = 0.0 ! ! A19 A(7,10,11) 109.8404 -DE/DX = 0.0 ! ! A20 A(7,10,12) 109.0675 -DE/DX = 0.0 ! ! A21 A(7,10,13) 110.7755 -DE/DX = 0.0 ! ! A22 A(11,10,12) 107.8277 -DE/DX = 0.0 ! ! A23 A(11,10,13) 110.0901 -DE/DX = 0.0 ! ! A24 A(12,10,13) 109.1788 -DE/DX = 0.0 ! ! A25 A(10,13,14) 109.9934 -DE/DX = 0.0 ! ! A26 A(10,13,15) 109.4801 -DE/DX = 0.0 ! ! A27 A(10,13,16) 110.8582 -DE/DX = 0.0 ! ! A28 A(14,13,15) 107.8128 -DE/DX = 0.0 ! ! A29 A(14,13,16) 109.5491 -DE/DX = 0.0 ! ! A30 A(15,13,16) 109.0872 -DE/DX = 0.0 ! ! A31 A(3,16,13) 110.1416 -DE/DX = 0.0 ! ! A32 A(3,16,17) 111.3808 -DE/DX = 0.0 ! ! A33 A(3,16,18) 109.3985 -DE/DX = 0.0 ! ! A34 A(13,16,17) 109.7933 -DE/DX = 0.0 ! ! A35 A(13,16,18) 108.2425 -DE/DX = 0.0 ! ! A36 A(17,16,18) 107.8005 -DE/DX = 0.0 ! ! A37 A(4,19,20) 110.7285 -DE/DX = 0.0 ! ! A38 A(4,19,21) 109.0291 -DE/DX = 0.0 ! ! A39 A(4,19,22) 111.4259 -DE/DX = 0.0 ! ! A40 A(20,19,21) 107.1484 -DE/DX = 0.0 ! ! A41 A(20,19,22) 109.6719 -DE/DX = 0.0 ! ! A42 A(21,19,22) 108.7176 -DE/DX = 0.0 ! ! A43 A(19,22,23) 109.3262 -DE/DX = 0.0 ! ! A44 A(19,22,24) 109.9775 -DE/DX = 0.0 ! ! A45 A(19,22,25) 109.8378 -DE/DX = 0.0 ! ! A46 A(23,22,24) 107.709 -DE/DX = 0.0 ! ! A47 A(23,22,25) 110.8522 -DE/DX = 0.0 ! ! A48 A(24,22,25) 109.1087 -DE/DX = 0.0 ! ! A49 A(22,25,26) 109.0433 -DE/DX = 0.0 ! ! A50 A(22,25,27) 110.93 -DE/DX = 0.0 ! ! A51 A(22,25,28) 109.3703 -DE/DX = 0.0 ! ! A52 A(26,25,27) 107.7401 -DE/DX = 0.0 ! ! A53 A(26,25,28) 109.9348 -DE/DX = 0.0 ! ! A54 A(27,25,28) 109.7999 -DE/DX = 0.0 ! ! A55 A(1,28,25) 110.631 -DE/DX = 0.0 ! ! A56 A(1,28,29) 109.1021 -DE/DX = 0.0 ! ! A57 A(1,28,30) 111.0591 -DE/DX = 0.0 ! ! A58 A(25,28,29) 108.9576 -DE/DX = 0.0 ! ! A59 A(25,28,30) 110.1333 -DE/DX = 0.0 ! ! A60 A(29,28,30) 106.8561 -DE/DX = 0.0 ! ! D1 D(5,1,4,3) 41.6588 -DE/DX = 0.0 ! ! D2 D(5,1,4,19) -142.4939 -DE/DX = 0.0 ! ! D3 D(28,1,4,3) -133.2129 -DE/DX = 0.0 ! ! D4 D(28,1,4,19) 42.6343 -DE/DX = 0.0 ! ! D5 D(4,1,28,25) -14.823 -DE/DX = 0.0 ! ! D6 D(4,1,28,29) -134.6741 -DE/DX = 0.0 ! ! D7 D(4,1,28,30) 107.7981 -DE/DX = 0.0 ! ! D8 D(5,1,28,25) 170.3026 -DE/DX = 0.0 ! ! D9 D(5,1,28,29) 50.4515 -DE/DX = 0.0 ! ! D10 D(5,1,28,30) -67.0762 -DE/DX = 0.0 ! ! D11 D(6,2,3,4) 29.5077 -DE/DX = 0.0 ! ! D12 D(6,2,3,16) -154.1369 -DE/DX = 0.0 ! ! D13 D(7,2,3,4) -129.1942 -DE/DX = 0.0 ! ! D14 D(7,2,3,16) 47.1613 -DE/DX = 0.0 ! ! D15 D(3,2,7,8) 71.9364 -DE/DX = 0.0 ! ! D16 D(3,2,7,9) -169.6394 -DE/DX = 0.0 ! ! D17 D(3,2,7,10) -47.6408 -DE/DX = 0.0 ! ! D18 D(6,2,7,8) -86.6873 -DE/DX = 0.0 ! ! D19 D(6,2,7,9) 31.7368 -DE/DX = 0.0 ! ! D20 D(6,2,7,10) 153.7355 -DE/DX = 0.0 ! ! D21 D(2,3,4,1) 13.5064 -DE/DX = 0.0 ! ! D22 D(2,3,4,19) -162.1611 -DE/DX = 0.0 ! ! D23 D(16,3,4,1) -162.5488 -DE/DX = 0.0 ! ! D24 D(16,3,4,19) 21.7837 -DE/DX = 0.0 ! ! D25 D(2,3,16,13) -49.563 -DE/DX = 0.0 ! ! D26 D(2,3,16,17) -171.632 -DE/DX = 0.0 ! ! D27 D(2,3,16,18) 69.2955 -DE/DX = 0.0 ! ! D28 D(4,3,16,13) 126.8089 -DE/DX = 0.0 ! ! D29 D(4,3,16,17) 4.7399 -DE/DX = 0.0 ! ! D30 D(4,3,16,18) -114.3327 -DE/DX = 0.0 ! ! D31 D(1,4,19,20) 111.0951 -DE/DX = 0.0 ! ! D32 D(1,4,19,21) -131.2594 -DE/DX = 0.0 ! ! D33 D(1,4,19,22) -11.2596 -DE/DX = 0.0 ! ! D34 D(3,4,19,20) -73.003 -DE/DX = 0.0 ! ! D35 D(3,4,19,21) 44.6425 -DE/DX = 0.0 ! ! D36 D(3,4,19,22) 164.6424 -DE/DX = 0.0 ! ! D37 D(2,7,10,11) 174.6433 -DE/DX = 0.0 ! ! D38 D(2,7,10,12) -67.3818 -DE/DX = 0.0 ! ! D39 D(2,7,10,13) 52.8096 -DE/DX = 0.0 ! ! D40 D(8,7,10,11) 54.2529 -DE/DX = 0.0 ! ! D41 D(8,7,10,12) 172.2278 -DE/DX = 0.0 ! ! D42 D(8,7,10,13) -67.5808 -DE/DX = 0.0 ! ! D43 D(9,7,10,11) -63.1203 -DE/DX = 0.0 ! ! D44 D(9,7,10,12) 54.8546 -DE/DX = 0.0 ! ! D45 D(9,7,10,13) 175.046 -DE/DX = 0.0 ! ! D46 D(7,10,13,14) 179.6839 -DE/DX = 0.0 ! ! D47 D(7,10,13,15) 61.3901 -DE/DX = 0.0 ! ! D48 D(7,10,13,16) -59.0055 -DE/DX = 0.0 ! ! D49 D(11,10,13,14) 57.9967 -DE/DX = 0.0 ! ! D50 D(11,10,13,15) -60.297 -DE/DX = 0.0 ! ! D51 D(11,10,13,16) 179.3074 -DE/DX = 0.0 ! ! D52 D(12,10,13,14) -60.1912 -DE/DX = 0.0 ! ! D53 D(12,10,13,15) -178.4849 -DE/DX = 0.0 ! ! D54 D(12,10,13,16) 61.1195 -DE/DX = 0.0 ! ! D55 D(10,13,16,3) 56.2366 -DE/DX = 0.0 ! ! D56 D(10,13,16,17) 179.2403 -DE/DX = 0.0 ! ! D57 D(10,13,16,18) -63.3266 -DE/DX = 0.0 ! ! D58 D(14,13,16,3) 177.8085 -DE/DX = 0.0 ! ! D59 D(14,13,16,17) -59.1878 -DE/DX = 0.0 ! ! D60 D(14,13,16,18) 58.2453 -DE/DX = 0.0 ! ! D61 D(15,13,16,3) -64.3923 -DE/DX = 0.0 ! ! D62 D(15,13,16,17) 58.6114 -DE/DX = 0.0 ! ! D63 D(15,13,16,18) 176.0446 -DE/DX = 0.0 ! ! D64 D(4,19,22,23) -164.0672 -DE/DX = 0.0 ! ! D65 D(4,19,22,24) 77.8675 -DE/DX = 0.0 ! ! D66 D(4,19,22,25) -42.228 -DE/DX = 0.0 ! ! D67 D(20,19,22,23) 72.9716 -DE/DX = 0.0 ! ! D68 D(20,19,22,24) -45.0937 -DE/DX = 0.0 ! ! D69 D(20,19,22,25) -165.1892 -DE/DX = 0.0 ! ! D70 D(21,19,22,23) -43.8835 -DE/DX = 0.0 ! ! D71 D(21,19,22,24) -161.9488 -DE/DX = 0.0 ! ! D72 D(21,19,22,25) 77.9556 -DE/DX = 0.0 ! ! D73 D(19,22,25,26) -50.2793 -DE/DX = 0.0 ! ! D74 D(19,22,25,27) -168.7773 -DE/DX = 0.0 ! ! D75 D(19,22,25,28) 69.9649 -DE/DX = 0.0 ! ! D76 D(23,22,25,26) 70.6448 -DE/DX = 0.0 ! ! D77 D(23,22,25,27) -47.8532 -DE/DX = 0.0 ! ! D78 D(23,22,25,28) -169.111 -DE/DX = 0.0 ! ! D79 D(24,22,25,26) -170.9014 -DE/DX = 0.0 ! ! D80 D(24,22,25,27) 70.6006 -DE/DX = 0.0 ! ! D81 D(24,22,25,28) -50.6572 -DE/DX = 0.0 ! ! D82 D(22,25,28,1) -39.3493 -DE/DX = 0.0 ! ! D83 D(22,25,28,29) 80.5885 -DE/DX = 0.0 ! ! D84 D(22,25,28,30) -162.5084 -DE/DX = 0.0 ! ! D85 D(26,25,28,1) 80.3478 -DE/DX = 0.0 ! ! D86 D(26,25,28,29) -159.7144 -DE/DX = 0.0 ! ! D87 D(26,25,28,30) -42.8113 -DE/DX = 0.0 ! ! D88 D(27,25,28,1) -161.289 -DE/DX = 0.0 ! ! D89 D(27,25,28,29) -41.3513 -DE/DX = 0.0 ! ! D90 D(27,25,28,30) 75.5518 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Lowest energy point so far. Saving SCF results. Largest change from initial coordinates is atom 27 1.972 Angstoms. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Mar 23 10:51:36 2018, MaxMem= 31457280000 cpu: 1.3 elap: 0.1 (Enter /apps/gaussian/g16-a03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.348552 1.212940 -0.366247 2 6 0 1.556257 1.028113 0.587625 3 6 0 0.708057 -0.159691 0.324656 4 6 0 -0.704294 -0.067604 0.007177 5 1 0 -0.846753 1.893529 -1.026729 6 1 0 1.113558 1.909612 1.010633 7 6 0 2.854467 1.133501 -0.180730 8 1 0 2.649235 1.369681 -1.225095 9 1 0 3.469180 1.932626 0.218472 10 6 0 3.620901 -0.208384 -0.121382 11 1 0 4.503078 -0.156756 -0.750916 12 1 0 3.949906 -0.384058 0.898016 13 6 0 2.718218 -1.373599 -0.569793 14 1 0 3.269760 -2.307321 -0.528641 15 1 0 2.407965 -1.216185 -1.598210 16 6 0 1.459408 -1.474523 0.329760 17 1 0 0.832010 -2.288649 -0.008066 18 1 0 1.782727 -1.702288 1.344045 19 6 0 -1.617441 -1.276733 0.138378 20 1 0 -1.426784 -1.991446 -0.658979 21 1 0 -1.405515 -1.780588 1.077813 22 6 0 -3.108209 -0.863520 0.121918 23 1 0 -3.712091 -1.684007 0.492896 24 1 0 -3.423894 -0.654843 -0.895147 25 6 0 -3.310386 0.398659 0.981727 26 1 0 -2.848631 0.244076 1.951752 27 1 0 -4.364547 0.591405 1.144689 28 6 0 -2.659199 1.610837 0.274734 29 1 0 -3.335143 1.976029 -0.494623 30 1 0 -2.517036 2.425400 0.982512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.062996 0.000000 3 C 2.567314 1.483063 0.000000 4 C 1.481318 2.578295 1.450521 0.000000 5 H 1.072959 3.021513 2.908503 2.221553 0.000000 6 H 2.905707 1.073294 2.217433 2.867210 2.827352 7 C 4.207861 1.512225 2.556332 3.760684 3.872001 8 H 4.092002 2.144113 2.916998 3.851031 3.540579 9 H 4.906157 2.147950 3.465957 4.632866 4.492141 10 C 5.174512 2.508858 2.947198 4.329395 5.019724 11 H 6.022093 3.446645 3.944496 5.263020 5.735891 12 H 5.676479 2.796449 3.299798 4.749244 5.648008 13 C 4.823923 2.908263 2.512839 3.708384 4.857153 14 H 5.809252 3.912449 3.450036 4.593097 5.902619 15 H 4.640021 3.246560 2.775478 3.685466 4.537631 16 C 3.948610 2.517750 1.514377 2.600979 4.301421 17 H 4.140563 3.446780 2.158363 2.700649 4.620231 18 H 4.607445 2.842279 2.138614 3.262619 5.046249 19 C 2.554489 3.947974 2.586585 1.520869 3.464389 20 H 3.218680 4.423832 2.980002 2.160306 3.945213 21 H 3.324118 4.111105 2.767985 2.138291 4.270884 22 C 2.765210 5.054939 3.885919 2.534848 3.746317 23 H 3.836241 5.926218 4.678627 3.448988 4.828890 24 H 2.841724 5.461946 4.336602 2.924937 3.626729 25 C 2.515727 4.922981 4.109913 2.821146 3.512552 26 H 2.926099 4.677457 3.931985 2.911477 3.949628 27 H 3.430081 5.962965 5.193064 3.889174 4.334219 28 C 1.512275 4.267029 3.804692 2.590444 2.249151 29 H 2.131979 5.098588 4.645427 3.368917 2.545983 30 H 2.157444 4.324357 4.185295 3.233014 2.666417 6 7 8 9 10 6 H 0.000000 7 C 2.247768 0.000000 8 H 2.765558 1.090229 0.000000 9 H 2.485358 1.084359 1.753027 0.000000 10 C 3.471907 1.546479 2.156991 2.173118 0.000000 11 H 4.343015 2.169745 2.447773 2.524713 1.084996 12 H 3.649449 2.160247 3.045480 2.461687 1.085485 13 C 3.981477 2.540764 2.821305 3.480866 1.540660 14 H 4.980070 3.483212 3.793474 4.309883 2.166724 15 H 4.272254 2.780222 2.623762 3.787020 2.160532 16 C 3.469232 3.001429 3.452935 3.957301 2.545326 17 H 4.329251 3.978851 4.262258 4.982484 3.481128 18 H 3.688465 3.393414 4.097354 4.162167 2.785338 19 C 4.286254 5.090090 5.202604 6.014990 5.352483 20 H 4.945623 5.321947 5.313340 6.335512 5.380282 21 H 4.468536 5.312560 5.627484 6.187817 5.401366 22 C 5.128683 6.295490 6.320585 7.147713 6.765303 23 H 6.038959 7.177172 7.262435 8.045246 7.505169 24 H 5.549495 6.567068 6.410183 7.446449 7.101209 25 C 4.674943 6.316384 6.428843 6.992719 7.044721 26 H 4.399847 6.153364 6.448711 6.765367 6.808631 27 H 5.636069 7.359671 7.444106 8.001501 8.124652 28 C 3.855452 5.553000 5.521514 6.137079 6.550277 29 H 4.696929 6.254571 6.059210 6.841725 7.300515 30 H 3.667156 5.645811 5.716505 6.054862 6.769761 11 12 13 14 15 11 H 0.000000 12 H 1.754035 0.000000 13 C 2.167772 2.156551 0.000000 14 H 2.489058 2.489355 1.085232 0.000000 15 H 2.495956 3.049781 1.085669 1.754208 0.000000 16 C 3.488309 2.777519 1.550479 2.169741 2.164154 17 H 4.309703 3.764270 2.170400 2.492784 2.482412 18 H 3.765347 2.575527 2.155448 2.466634 3.046979 19 C 6.285376 5.689400 4.394182 5.039023 4.384437 20 H 6.207882 5.823807 4.191746 4.708958 4.023491 21 H 6.394729 5.537433 4.459308 4.971553 4.692790 22 C 7.693702 7.116826 5.889474 6.571626 5.788902 23 H 8.447992 7.782043 6.524917 7.083664 6.484339 24 H 7.943915 7.593529 6.192576 6.904347 5.900845 25 C 8.022516 7.302842 6.472417 7.273366 6.477911 26 H 7.843004 6.908330 6.321778 7.077901 6.508947 27 H 9.098782 8.375112 7.547599 8.335783 7.527136 28 C 7.448125 6.931693 6.207794 7.151918 6.097222 29 H 8.127249 7.783406 6.918732 7.872292 6.662689 30 H 7.678171 7.051350 6.652062 7.626876 6.646570 16 17 18 19 20 16 C 0.000000 17 H 1.081922 0.000000 18 H 1.088662 1.753820 0.000000 19 C 3.089134 2.654285 3.632612 0.000000 20 H 3.094336 2.369423 3.794295 1.087632 0.000000 21 H 2.976751 2.538460 3.200296 1.086886 1.749675 22 C 4.612987 4.192042 5.110614 1.547063 2.170071 23 H 5.178310 4.611443 5.560378 2.163126 2.577589 24 H 5.100873 4.644238 5.763680 2.172140 2.414690 25 C 5.165734 5.035946 5.521327 2.526705 3.457235 26 H 4.913619 4.878801 5.060347 2.667773 3.719560 27 H 6.233027 6.052087 6.564278 3.471194 4.307527 28 C 5.146397 5.241613 5.643662 3.072769 3.920090 29 H 5.964364 5.982423 6.565311 3.732513 4.405645 30 H 5.607815 5.866823 5.971304 3.902258 4.836493 21 22 23 24 25 21 H 0.000000 22 C 2.157293 0.000000 23 H 2.381543 1.084203 0.000000 24 H 3.038704 1.085184 1.751827 0.000000 25 C 2.896011 1.540533 2.176653 2.155320 0.000000 26 H 2.635454 2.154632 2.567358 3.040364 1.085385 27 H 3.792979 2.177441 2.455205 2.568831 1.083957 28 C 3.703839 2.519406 3.465857 2.662083 1.547016 29 H 4.506461 2.914560 3.809612 2.662665 2.160629 30 H 4.351424 3.450667 4.307563 3.719663 2.176485 26 27 28 29 30 26 H 0.000000 27 H 1.752138 0.000000 28 C 2.171706 2.168933 0.000000 29 H 3.036627 2.379957 1.087279 0.000000 30 H 2.409887 2.608282 1.088427 1.747330 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 RotChk: IX=2 Diff= 7.66D-16 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 -1.411812 1.104210 -0.637704 2 6 0 1.407425 1.188721 0.556744 3 6 0 0.685108 -0.072546 0.261892 4 6 0 -0.698172 -0.107916 -0.173191 5 1 0 -0.913776 1.808786 -1.275492 6 1 0 0.859548 2.039490 0.914490 7 6 0 2.752768 1.385117 -0.105301 8 1 0 2.617691 1.577986 -1.169799 9 1 0 3.263718 2.242722 0.318112 10 6 0 3.619296 0.114696 0.058280 11 1 0 4.544215 0.225670 -0.497980 12 1 0 3.874411 -0.008029 1.106198 13 6 0 2.856671 -1.133123 -0.426473 14 1 0 3.477745 -2.015580 -0.311294 15 1 0 2.622442 -1.027218 -1.481270 16 6 0 1.539010 -1.318596 0.369362 17 1 0 1.011516 -2.190745 0.006511 18 1 0 1.793196 -1.493813 1.413332 19 6 0 -1.516503 -1.386472 -0.080068 20 1 0 -1.201036 -2.101398 -0.836576 21 1 0 -1.343888 -1.847928 0.888738 22 6 0 -3.029494 -1.101379 -0.231669 23 1 0 -3.592948 -1.960886 0.113676 24 1 0 -3.274294 -0.944596 -1.277191 25 6 0 -3.406733 0.159414 0.569163 26 1 0 -3.017364 0.067747 1.578148 27 1 0 -4.483163 0.266134 0.638966 28 6 0 -2.800179 1.405044 -0.119137 29 1 0 -3.436519 1.693194 -0.952333 30 1 0 -2.785802 2.245444 0.572379 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1363240 0.5078232 0.4354918 Leave Link 202 at Fri Mar 23 10:51:36 2018, MaxMem= 31457280000 cpu: 0.2 elap: 0.0 (Enter /apps/gaussian/g16-a03/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=3. ********************************************************************** 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- 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0.003418 -0.000039 -0.000085 -0.038759 -0.002041 -0.000836 28 C 0.003563 -0.000365 0.000103 -0.086356 0.003417 -0.002847 29 H 0.000115 0.000006 -0.000000 0.000059 -0.000090 0.002037 30 H -0.000385 0.000005 0.000007 0.003772 -0.000039 0.000041 25 26 27 28 29 30 1 C -0.076323 0.001057 0.003651 0.267138 -0.052235 -0.050152 2 C -0.000014 0.000002 0.000000 -0.000131 -0.000001 0.000059 3 C -0.000169 -0.000190 0.000001 0.002810 -0.000065 0.000050 4 C -0.006895 0.000565 -0.000087 -0.083169 0.003210 0.002795 5 H 0.002255 -0.000050 -0.000025 -0.036393 -0.001021 0.000007 6 H -0.000001 0.000001 0.000000 0.000000 0.000002 0.000014 7 C -0.000000 -0.000000 0.000000 -0.000001 -0.000000 0.000000 8 H 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 9 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 10 C -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 11 H 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 12 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 13 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 14 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 15 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 16 C -0.000004 0.000001 0.000000 -0.000033 0.000000 0.000001 17 H -0.000000 -0.000000 -0.000000 -0.000001 0.000000 -0.000000 18 H 0.000000 -0.000000 -0.000000 0.000001 -0.000000 -0.000000 19 C -0.085004 -0.002791 0.003418 0.003563 0.000115 -0.000385 20 H 0.003697 0.000043 -0.000039 -0.000365 0.000006 0.000005 21 H -0.000154 0.002221 -0.000085 0.000103 -0.000000 0.000007 22 C 0.246648 -0.048233 -0.038759 -0.086356 0.000059 0.003772 23 H -0.038975 -0.000858 -0.002041 0.003417 -0.000090 -0.000039 24 H -0.047885 0.003419 -0.000836 -0.002847 0.002037 0.000041 25 C 5.466176 0.387442 0.394913 0.252589 -0.042518 -0.041146 26 H 0.387442 0.517076 -0.025173 -0.045718 0.003103 -0.002866 27 H 0.394913 -0.025173 0.499717 -0.040974 -0.003338 -0.000109 28 C 0.252589 -0.045718 -0.040974 5.438980 0.382667 0.385326 29 H -0.042518 0.003103 -0.003338 0.382667 0.523971 -0.029254 30 H -0.041146 -0.002866 -0.000109 0.385326 -0.029254 0.518011 Mulliken charges: 1 1 C -0.182380 2 C -0.172444 3 C -0.029443 4 C -0.038361 5 H 0.215390 6 H 0.215223 7 C -0.451890 8 H 0.210933 9 H 0.213206 10 C -0.404089 11 H 0.207572 12 H 0.207957 13 C -0.405199 14 H 0.207741 15 H 0.207642 16 C -0.443715 17 H 0.219920 18 H 0.219069 19 C -0.429371 20 H 0.217602 21 H 0.216835 22 C -0.415785 23 H 0.209167 24 H 0.211730 25 C -0.414634 26 H 0.210949 27 H 0.209765 28 C -0.440605 29 H 0.213352 30 H 0.213862 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.033010 2 C 0.042779 3 C -0.029443 4 C -0.038361 7 C -0.027750 10 C 0.011440 13 C 0.010184 16 C -0.004726 19 C 0.005066 22 C 0.005112 25 C 0.006081 28 C -0.013391 Electronic spatial extent (au): = 2691.6206 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1410 Y= -0.1564 Z= -0.1511 Tot= 0.2591 Quadrupole moment (field-independent basis, Debye-Ang): XX= -74.6412 YY= -74.8200 ZZ= -78.1524 XY= -0.0625 XZ= -0.6002 YZ= -0.5029 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2300 YY= 1.0512 ZZ= -2.2812 XY= -0.0625 XZ= -0.6002 YZ= -0.5029 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.1248 YYY= 0.0715 ZZZ= -0.9800 XYY= 0.0374 XXY= -0.1325 XXZ= -0.8331 XZZ= -0.1759 YZZ= -0.2910 YYZ= 0.4309 XYZ= -0.0625 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2852.5161 YYYY= -680.7261 ZZZZ= -202.2590 XXXY= -1.0001 XXXZ= -4.4634 YYYX= 2.7319 YYYZ= 3.5622 ZZZX= -2.6641 ZZZY= -4.0118 XXYY= -589.1770 XXZZ= -516.6568 YYZZ= -145.9584 XXYZ= -4.4678 YYXZ= 1.0952 ZZXY= -1.5941 N-N= 6.948849191915D+02 E-N=-2.464539724079D+03 KE= 4.615173876802D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O 0.000000 15.882797 2 O 0.000000 15.879337 3 O 0.000000 15.882642 4 O 0.000000 15.876884 5 O 0.000000 15.879910 6 O 0.000000 15.880508 7 O 0.000000 15.877367 8 O 0.000000 15.879116 9 O 0.000000 15.882840 10 O 0.000000 15.878954 11 O 0.000000 15.879917 12 O 0.000000 15.880953 13 O 0.000000 1.307875 14 O 0.000000 1.297477 15 O 0.000000 1.412498 16 O 0.000000 1.392824 17 O 0.000000 1.406357 18 O 0.000000 1.469940 19 O 0.000000 1.386472 20 O 0.000000 1.326033 21 O 0.000000 1.402630 22 O 0.000000 1.340251 23 O 0.000000 1.268366 24 O 0.000000 1.089398 25 O 0.000000 0.924809 26 O 0.000000 0.977396 27 O 0.000000 0.924128 28 O 0.000000 1.009146 29 O 0.000000 0.984632 30 O 0.000000 1.128003 31 O 0.000000 1.165298 32 O 0.000000 1.102759 33 O 0.000000 1.166927 34 O 0.000000 1.204465 35 O 0.000000 1.134465 36 O 0.000000 1.315925 37 O 0.000000 1.068522 38 O 0.000000 1.124473 39 O 0.000000 1.271674 40 O 0.000000 1.357958 41 O 0.000000 1.271936 42 O 0.000000 1.342373 43 O 0.000000 1.131430 44 O 0.000000 1.122217 45 O 0.000000 1.183816 46 V 0.000000 1.319228 47 V 0.000000 1.613073 48 V 0.000000 0.944211 49 V 0.000000 1.074367 50 V 0.000000 0.962923 51 V 0.000000 0.847211 52 V 0.000000 0.934796 53 V 0.000000 0.990961 54 V 0.000000 1.108765 55 V 0.000000 1.206321 56 V 0.000000 0.886964 57 V 0.000000 1.020939 58 V 0.000000 1.232370 59 V 0.000000 1.132679 60 V 0.000000 1.001956 61 V 0.000000 0.999047 62 V 0.000000 1.155489 63 V 0.000000 1.511208 64 V 0.000000 1.071878 65 V 0.000000 1.271782 66 V 0.000000 1.375575 67 V 0.000000 1.330429 68 V 0.000000 1.638817 69 V 0.000000 1.187875 70 V 0.000000 1.712648 71 V 0.000000 1.469790 72 V 0.000000 1.332385 73 V 0.000000 1.532402 74 V 0.000000 1.835985 75 V 0.000000 1.900812 76 V 0.000000 1.849450 77 V 0.000000 1.842084 78 V 0.000000 1.904685 79 V 0.000000 2.094325 80 V 0.000000 2.056909 81 V 0.000000 2.078756 82 V 0.000000 2.308723 83 V 0.000000 2.227064 84 V 0.000000 2.718481 85 V 0.000000 2.288182 86 V 0.000000 2.324666 87 V 0.000000 2.512782 88 V 0.000000 2.705676 89 V 0.000000 2.822101 90 V 0.000000 2.946270 91 V 0.000000 2.668207 92 V 0.000000 2.746881 93 V 0.000000 2.874020 94 V 0.000000 2.867966 95 V 0.000000 3.057360 96 V 0.000000 2.732211 97 V 0.000000 2.604480 98 V 0.000000 2.511385 99 V 0.000000 2.762536 100 V 0.000000 2.868148 101 V 0.000000 2.804832 102 V 0.000000 3.030180 103 V 0.000000 2.797890 104 V 0.000000 2.894164 105 V 0.000000 2.937009 106 V 0.000000 3.121596 107 V 0.000000 3.021442 108 V 0.000000 3.077186 109 V 0.000000 3.047828 110 V 0.000000 3.027961 111 V 0.000000 2.980101 112 V 0.000000 3.150179 113 V 0.000000 2.834025 114 V 0.000000 3.108183 115 V 0.000000 3.000572 116 V 0.000000 2.989529 117 V 0.000000 3.001210 118 V 0.000000 2.997673 119 V 0.000000 3.080000 120 V 0.000000 3.058217 121 V 0.000000 3.044166 122 V 0.000000 2.815645 123 V 0.000000 3.129117 124 V 0.000000 2.891931 125 V 0.000000 2.803423 126 V 0.000000 2.846109 127 V 0.000000 2.812440 128 V 0.000000 2.782201 129 V 0.000000 2.805612 130 V 0.000000 3.171080 131 V 0.000000 2.876715 132 V 0.000000 3.289078 133 V 0.000000 2.924363 134 V 0.000000 3.352578 135 V 0.000000 3.304604 136 V 0.000000 3.456459 137 V 0.000000 3.336180 138 V 0.000000 3.288517 139 V 0.000000 3.399795 140 V 0.000000 3.413275 141 V 0.000000 3.618026 142 V 0.000000 3.671163 143 V 0.000000 3.689585 144 V 0.000000 3.649971 Total kinetic energy from orbitals= 4.611473906244D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Mar 23 10:51:36 2018, MaxMem= 31457280000 cpu: 3.6 elap: 0.2 (Enter /apps/gaussian/g16-a03/l9999.exe) 1\1\GINC-CX1-100-4-2\FOpt\CASSCF\3-21G\C12H18\TAM10\23-Mar-2018\0\\#p opt freq casscf(4,4,nroot=2)/3-21g geom=connectivity gfprint integral= grid=ultrafine pop=full\\Title Card Required\\0,1\C,-1.3485515165,1.21 29396226,-0.3662466944\C,1.5562570811,1.0281132265,0.5876245649\C,0.70 80573273,-0.1596911526,0.3246561422\C,-0.7042943337,-0.0676037081,0.00 71770012\H,-0.846753455,1.8935288798,-1.0267292046\H,1.1135575424,1.90 96122398,1.0106328403\C,2.8544669628,1.1335005878,-0.1807303332\H,2.64 9234677,1.3696805401,-1.225095445\H,3.469179624,1.9326256544,0.2184718 445\C,3.620900907,-0.2083844521,-0.1213815851\H,4.5030784434,-0.156756 2284,-0.7509155047\H,3.949906375,-0.3840581705,0.8980159661\C,2.718218 3113,-1.3735989817,-0.5697933288\H,3.2697596021,-2.3073210579,-0.52864 05277\H,2.4079645244,-1.2161849769,-1.5982095645\C,1.4594082176,-1.474 5232601,0.3297598099\H,0.8320096918,-2.2886490085,-0.0080657774\H,1.78 27266314,-1.7022875936,1.3440447869\C,-1.6174410583,-1.2767326355,0.13 83778037\H,-1.4267837228,-1.9914458199,-0.6589790754\H,-1.4055153362,- 1.78058789,1.0778133994\C,-3.1082091302,-0.8635202152,0.1219182327\H,- 3.7120908321,-1.684006662,0.4928957985\H,-3.4238935795,-0.6548433098,- 0.8951468632\C,-3.3103860941,0.398658682,0.9817268959\H,-2.848631452,0 .2440759798,1.9517518988\H,-4.3645469168,0.591405049,1.1446885253\C,-2 .659199319,1.6108366935,0.2747341085\H,-3.335143317,1.9760291032,-0.49 46226924\H,-2.5170358553,2.4253998644,0.9825119778\\Version=ES64L-G16R evA.03\State=1-A\HF=-462.1676425\RMSD=0.000e+00\RMSF=1.387e-06\Dipole= -0.0651662,-0.0548868,-0.0559913\Quadrupole=0.8101447,0.808462,-1.6186 067,-0.0630769,-0.6851342,-0.2540454\PG=C01 [X(C12H18)]\\@ IT CANNOT BE MY BEAUTY, FOR I HAVE NONE; AND IT CANNOT BE MY WIT, FOR HE HAS NOT ENOUGH TO KNOW THAT I HAVE ANY. -- CATHARINE SEDLEY, PUZZLED ABOUT WHY SHE WAS MISTRESS TO JAMES II Leave Link 9999 at Fri Mar 23 10:51:36 2018, MaxMem= 31457280000 cpu: 0.5 elap: 0.0 Job cpu time: 0 days 16 hours 11 minutes 5.2 seconds. Elapsed time: 0 days 0 hours 40 minutes 26.7 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Fri Mar 23 10:51:36 2018. (Enter /apps/gaussian/g16-a03/l1.exe) Link1: Proceeding to internal job step number 2. ----------------------------------------------------------------- #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk CASSCF/3-21G Freq ----------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,14=-4,24=100,25=1,70=2,71=2,75=-5,116=101,140=1/1,2,3; 4/5=101,17=4,18=4,43=1/1,5; 5/5=2,17=1000200,28=2,38=6,98=1/10; 8/6=4,10=90,11=11,107=2/1; 11/42=1,45=1/1; 10/6=1,28=2/3; 6/7=3,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Leave Link 1 at Fri Mar 23 10:51:36 2018, MaxMem= 31457280000 cpu: 1.1 elap: 0.0 (Enter /apps/gaussian/g16-a03/l101.exe) Structure from the checkpoint file: "CAS_S1_opt.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-1.3485515165,1.2129396226,-0.3662466944 C,0,1.5562570811,1.0281132265,0.5876245649 C,0,0.7080573273,-0.1596911526,0.3246561422 C,0,-0.7042943337,-0.0676037081,0.0071770012 H,0,-0.846753455,1.8935288798,-1.0267292046 H,0,1.1135575424,1.9096122398,1.0106328403 C,0,2.8544669628,1.1335005878,-0.1807303332 H,0,2.649234677,1.3696805401,-1.225095445 H,0,3.469179624,1.9326256544,0.2184718445 C,0,3.620900907,-0.2083844521,-0.1213815851 H,0,4.5030784434,-0.1567562284,-0.7509155047 H,0,3.949906375,-0.3840581705,0.8980159661 C,0,2.7182183113,-1.3735989817,-0.5697933288 H,0,3.2697596021,-2.3073210579,-0.5286405277 H,0,2.4079645244,-1.2161849769,-1.5982095645 C,0,1.4594082176,-1.4745232601,0.3297598099 H,0,0.8320096918,-2.2886490085,-0.0080657774 H,0,1.7827266314,-1.7022875936,1.3440447869 C,0,-1.6174410583,-1.2767326355,0.1383778037 H,0,-1.4267837228,-1.9914458199,-0.6589790754 H,0,-1.4055153362,-1.78058789,1.0778133994 C,0,-3.1082091302,-0.8635202152,0.1219182327 H,0,-3.7120908321,-1.684006662,0.4928957985 H,0,-3.4238935795,-0.6548433098,-0.8951468632 C,0,-3.3103860941,0.398658682,0.9817268959 H,0,-2.848631452,0.2440759798,1.9517518988 H,0,-4.3645469168,0.591405049,1.1446885253 C,0,-2.659199319,1.6108366935,0.2747341085 H,0,-3.335143317,1.9760291032,-0.4946226924 H,0,-2.5170358553,2.4253998644,0.9825119778 Recover connectivity data from disk. ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITRead= 0 0 0 0 0 0 0 0 0 0 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 NAtoms= 30 NQM= 30 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 12 12 12 1 1 12 1 1 12 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 NucSpn= 0 0 0 0 1 1 0 1 1 0 AtZEff= 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 6.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 1 1 12 1 1 12 1 1 12 1 AtmWgt= 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 NucSpn= 1 1 0 1 1 0 1 1 0 1 AtZEff= 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 AtZNuc= 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 6.0000000 1.0000000 Atom 21 22 23 24 25 26 27 28 29 30 IAtWgt= 1 12 1 1 12 1 1 12 1 1 AtmWgt= 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 NucSpn= 1 0 1 1 0 1 1 0 1 1 AtZEff= 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 AtZNuc= 1.0000000 6.0000000 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 Leave Link 101 at Fri Mar 23 10:51:36 2018, MaxMem= 31457280000 cpu: 7.8 elap: 0.3 (Enter /apps/gaussian/g16-a03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.4813 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.073 calculate D2E/DX2 analytically ! ! R3 R(1,28) 1.5123 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4831 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0733 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.5122 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4505 calculate D2E/DX2 analytically ! ! R8 R(3,16) 1.5144 calculate D2E/DX2 analytically ! ! R9 R(4,19) 1.5209 calculate D2E/DX2 analytically ! ! R10 R(7,8) 1.0902 calculate D2E/DX2 analytically ! ! R11 R(7,9) 1.0844 calculate D2E/DX2 analytically ! ! R12 R(7,10) 1.5465 calculate D2E/DX2 analytically ! ! R13 R(10,11) 1.085 calculate D2E/DX2 analytically ! ! R14 R(10,12) 1.0855 calculate D2E/DX2 analytically ! ! R15 R(10,13) 1.5407 calculate D2E/DX2 analytically ! ! R16 R(13,14) 1.0852 calculate D2E/DX2 analytically ! ! R17 R(13,15) 1.0857 calculate D2E/DX2 analytically ! ! R18 R(13,16) 1.5505 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.0819 calculate D2E/DX2 analytically ! ! R20 R(16,18) 1.0887 calculate D2E/DX2 analytically ! ! R21 R(19,20) 1.0876 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.0869 calculate D2E/DX2 analytically ! ! R23 R(19,22) 1.5471 calculate D2E/DX2 analytically ! ! R24 R(22,23) 1.0842 calculate D2E/DX2 analytically ! ! R25 R(22,24) 1.0852 calculate D2E/DX2 analytically ! ! R26 R(22,25) 1.5405 calculate D2E/DX2 analytically ! ! R27 R(25,26) 1.0854 calculate D2E/DX2 analytically ! ! R28 R(25,27) 1.084 calculate D2E/DX2 analytically ! ! R29 R(25,28) 1.547 calculate D2E/DX2 analytically ! ! R30 R(28,29) 1.0873 calculate D2E/DX2 analytically ! ! R31 R(28,30) 1.0884 calculate D2E/DX2 analytically ! ! A1 A(4,1,5) 120.0075 calculate D2E/DX2 analytically ! ! A2 A(4,1,28) 119.8371 calculate D2E/DX2 analytically ! ! A3 A(5,1,28) 119.9563 calculate D2E/DX2 analytically ! ! A4 A(3,2,6) 119.4573 calculate D2E/DX2 analytically ! ! A5 A(3,2,7) 117.1748 calculate D2E/DX2 analytically ! ! A6 A(6,2,7) 119.8089 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 123.0136 calculate D2E/DX2 analytically ! ! A8 A(2,3,16) 114.2692 calculate D2E/DX2 analytically ! ! A9 A(4,3,16) 122.612 calculate D2E/DX2 analytically ! ! A10 A(1,4,3) 122.2445 calculate D2E/DX2 analytically ! ! A11 A(1,4,19) 116.608 calculate D2E/DX2 analytically ! ! A12 A(3,4,19) 121.0147 calculate D2E/DX2 analytically ! ! A13 A(2,7,8) 109.8898 calculate D2E/DX2 analytically ! ! A14 A(2,7,9) 110.5465 calculate D2E/DX2 analytically ! ! A15 A(2,7,10) 110.2118 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 107.4411 calculate D2E/DX2 analytically ! ! A17 A(8,7,10) 108.5439 calculate D2E/DX2 analytically ! ! A18 A(9,7,10) 110.144 calculate D2E/DX2 analytically ! ! A19 A(7,10,11) 109.8404 calculate D2E/DX2 analytically ! ! A20 A(7,10,12) 109.0675 calculate D2E/DX2 analytically ! ! A21 A(7,10,13) 110.7755 calculate D2E/DX2 analytically ! ! A22 A(11,10,12) 107.8277 calculate D2E/DX2 analytically ! ! A23 A(11,10,13) 110.0901 calculate D2E/DX2 analytically ! ! A24 A(12,10,13) 109.1788 calculate D2E/DX2 analytically ! ! A25 A(10,13,14) 109.9934 calculate D2E/DX2 analytically ! ! A26 A(10,13,15) 109.4801 calculate D2E/DX2 analytically ! ! A27 A(10,13,16) 110.8582 calculate D2E/DX2 analytically ! ! A28 A(14,13,15) 107.8128 calculate D2E/DX2 analytically ! ! A29 A(14,13,16) 109.5491 calculate D2E/DX2 analytically ! ! A30 A(15,13,16) 109.0872 calculate D2E/DX2 analytically ! ! A31 A(3,16,13) 110.1416 calculate D2E/DX2 analytically ! ! A32 A(3,16,17) 111.3808 calculate D2E/DX2 analytically ! ! A33 A(3,16,18) 109.3985 calculate D2E/DX2 analytically ! ! A34 A(13,16,17) 109.7933 calculate D2E/DX2 analytically ! ! A35 A(13,16,18) 108.2425 calculate D2E/DX2 analytically ! ! A36 A(17,16,18) 107.8005 calculate D2E/DX2 analytically ! ! A37 A(4,19,20) 110.7285 calculate D2E/DX2 analytically ! ! A38 A(4,19,21) 109.0291 calculate D2E/DX2 analytically ! ! A39 A(4,19,22) 111.4259 calculate D2E/DX2 analytically ! ! A40 A(20,19,21) 107.1484 calculate D2E/DX2 analytically ! ! A41 A(20,19,22) 109.6719 calculate D2E/DX2 analytically ! ! A42 A(21,19,22) 108.7176 calculate D2E/DX2 analytically ! ! A43 A(19,22,23) 109.3262 calculate D2E/DX2 analytically ! ! A44 A(19,22,24) 109.9775 calculate D2E/DX2 analytically ! ! A45 A(19,22,25) 109.8378 calculate D2E/DX2 analytically ! ! A46 A(23,22,24) 107.709 calculate D2E/DX2 analytically ! ! A47 A(23,22,25) 110.8522 calculate D2E/DX2 analytically ! ! A48 A(24,22,25) 109.1087 calculate D2E/DX2 analytically ! ! A49 A(22,25,26) 109.0433 calculate D2E/DX2 analytically ! ! A50 A(22,25,27) 110.93 calculate D2E/DX2 analytically ! ! A51 A(22,25,28) 109.3703 calculate D2E/DX2 analytically ! ! A52 A(26,25,27) 107.7401 calculate D2E/DX2 analytically ! ! A53 A(26,25,28) 109.9348 calculate D2E/DX2 analytically ! ! A54 A(27,25,28) 109.7999 calculate D2E/DX2 analytically ! ! A55 A(1,28,25) 110.631 calculate D2E/DX2 analytically ! ! A56 A(1,28,29) 109.1021 calculate D2E/DX2 analytically ! ! A57 A(1,28,30) 111.0591 calculate D2E/DX2 analytically ! ! A58 A(25,28,29) 108.9576 calculate D2E/DX2 analytically ! ! A59 A(25,28,30) 110.1333 calculate D2E/DX2 analytically ! ! A60 A(29,28,30) 106.8561 calculate D2E/DX2 analytically ! ! D1 D(5,1,4,3) 41.6588 calculate D2E/DX2 analytically ! ! D2 D(5,1,4,19) -142.4939 calculate D2E/DX2 analytically ! ! D3 D(28,1,4,3) -133.2129 calculate D2E/DX2 analytically ! ! D4 D(28,1,4,19) 42.6343 calculate D2E/DX2 analytically ! ! D5 D(4,1,28,25) -14.823 calculate D2E/DX2 analytically ! ! D6 D(4,1,28,29) -134.6741 calculate D2E/DX2 analytically ! ! D7 D(4,1,28,30) 107.7981 calculate D2E/DX2 analytically ! ! D8 D(5,1,28,25) 170.3026 calculate D2E/DX2 analytically ! ! D9 D(5,1,28,29) 50.4515 calculate D2E/DX2 analytically ! ! D10 D(5,1,28,30) -67.0762 calculate D2E/DX2 analytically ! ! D11 D(6,2,3,4) 29.5077 calculate D2E/DX2 analytically ! ! D12 D(6,2,3,16) -154.1369 calculate D2E/DX2 analytically ! ! D13 D(7,2,3,4) -129.1942 calculate D2E/DX2 analytically ! ! D14 D(7,2,3,16) 47.1613 calculate D2E/DX2 analytically ! ! D15 D(3,2,7,8) 71.9364 calculate D2E/DX2 analytically ! ! D16 D(3,2,7,9) -169.6394 calculate D2E/DX2 analytically ! ! D17 D(3,2,7,10) -47.6408 calculate D2E/DX2 analytically ! ! D18 D(6,2,7,8) -86.6873 calculate D2E/DX2 analytically ! ! D19 D(6,2,7,9) 31.7368 calculate D2E/DX2 analytically ! ! D20 D(6,2,7,10) 153.7355 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,1) 13.5064 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,19) -162.1611 calculate D2E/DX2 analytically ! ! D23 D(16,3,4,1) -162.5488 calculate D2E/DX2 analytically ! ! D24 D(16,3,4,19) 21.7837 calculate D2E/DX2 analytically ! ! D25 D(2,3,16,13) -49.563 calculate D2E/DX2 analytically ! ! D26 D(2,3,16,17) -171.632 calculate D2E/DX2 analytically ! ! D27 D(2,3,16,18) 69.2955 calculate D2E/DX2 analytically ! ! D28 D(4,3,16,13) 126.8089 calculate D2E/DX2 analytically ! ! D29 D(4,3,16,17) 4.7399 calculate D2E/DX2 analytically ! ! D30 D(4,3,16,18) -114.3327 calculate D2E/DX2 analytically ! ! D31 D(1,4,19,20) 111.0951 calculate D2E/DX2 analytically ! ! D32 D(1,4,19,21) -131.2594 calculate D2E/DX2 analytically ! ! D33 D(1,4,19,22) -11.2596 calculate D2E/DX2 analytically ! ! D34 D(3,4,19,20) -73.003 calculate D2E/DX2 analytically ! ! D35 D(3,4,19,21) 44.6425 calculate D2E/DX2 analytically ! ! D36 D(3,4,19,22) 164.6424 calculate D2E/DX2 analytically ! ! D37 D(2,7,10,11) 174.6433 calculate D2E/DX2 analytically ! ! D38 D(2,7,10,12) -67.3818 calculate D2E/DX2 analytically ! ! D39 D(2,7,10,13) 52.8096 calculate D2E/DX2 analytically ! ! D40 D(8,7,10,11) 54.2529 calculate D2E/DX2 analytically ! ! D41 D(8,7,10,12) 172.2278 calculate D2E/DX2 analytically ! ! D42 D(8,7,10,13) -67.5808 calculate D2E/DX2 analytically ! ! D43 D(9,7,10,11) -63.1203 calculate D2E/DX2 analytically ! ! D44 D(9,7,10,12) 54.8546 calculate D2E/DX2 analytically ! ! D45 D(9,7,10,13) 175.046 calculate D2E/DX2 analytically ! ! D46 D(7,10,13,14) 179.6839 calculate D2E/DX2 analytically ! ! D47 D(7,10,13,15) 61.3901 calculate D2E/DX2 analytically ! ! D48 D(7,10,13,16) -59.0055 calculate D2E/DX2 analytically ! ! D49 D(11,10,13,14) 57.9967 calculate D2E/DX2 analytically ! ! D50 D(11,10,13,15) -60.297 calculate D2E/DX2 analytically ! ! D51 D(11,10,13,16) 179.3074 calculate D2E/DX2 analytically ! ! D52 D(12,10,13,14) -60.1912 calculate D2E/DX2 analytically ! ! D53 D(12,10,13,15) -178.4849 calculate D2E/DX2 analytically ! ! D54 D(12,10,13,16) 61.1195 calculate D2E/DX2 analytically ! ! D55 D(10,13,16,3) 56.2366 calculate D2E/DX2 analytically ! ! D56 D(10,13,16,17) 179.2403 calculate D2E/DX2 analytically ! ! D57 D(10,13,16,18) -63.3266 calculate D2E/DX2 analytically ! ! D58 D(14,13,16,3) 177.8085 calculate D2E/DX2 analytically ! ! D59 D(14,13,16,17) -59.1878 calculate D2E/DX2 analytically ! ! D60 D(14,13,16,18) 58.2453 calculate D2E/DX2 analytically ! ! D61 D(15,13,16,3) -64.3923 calculate D2E/DX2 analytically ! ! D62 D(15,13,16,17) 58.6114 calculate D2E/DX2 analytically ! ! D63 D(15,13,16,18) 176.0446 calculate D2E/DX2 analytically ! ! D64 D(4,19,22,23) -164.0672 calculate D2E/DX2 analytically ! ! D65 D(4,19,22,24) 77.8675 calculate D2E/DX2 analytically ! ! D66 D(4,19,22,25) -42.228 calculate D2E/DX2 analytically ! ! D67 D(20,19,22,23) 72.9716 calculate D2E/DX2 analytically ! ! D68 D(20,19,22,24) -45.0937 calculate D2E/DX2 analytically ! ! D69 D(20,19,22,25) -165.1892 calculate D2E/DX2 analytically ! ! D70 D(21,19,22,23) -43.8835 calculate D2E/DX2 analytically ! ! D71 D(21,19,22,24) -161.9488 calculate D2E/DX2 analytically ! ! D72 D(21,19,22,25) 77.9556 calculate D2E/DX2 analytically ! ! D73 D(19,22,25,26) -50.2793 calculate D2E/DX2 analytically ! ! D74 D(19,22,25,27) -168.7773 calculate D2E/DX2 analytically ! ! D75 D(19,22,25,28) 69.9649 calculate D2E/DX2 analytically ! ! D76 D(23,22,25,26) 70.6448 calculate D2E/DX2 analytically ! ! D77 D(23,22,25,27) -47.8532 calculate D2E/DX2 analytically ! ! D78 D(23,22,25,28) -169.111 calculate D2E/DX2 analytically ! ! D79 D(24,22,25,26) -170.9014 calculate D2E/DX2 analytically ! ! D80 D(24,22,25,27) 70.6006 calculate D2E/DX2 analytically ! ! D81 D(24,22,25,28) -50.6572 calculate D2E/DX2 analytically ! ! D82 D(22,25,28,1) -39.3493 calculate D2E/DX2 analytically ! ! D83 D(22,25,28,29) 80.5885 calculate D2E/DX2 analytically ! ! D84 D(22,25,28,30) -162.5084 calculate D2E/DX2 analytically ! ! D85 D(26,25,28,1) 80.3478 calculate D2E/DX2 analytically ! ! D86 D(26,25,28,29) -159.7144 calculate D2E/DX2 analytically ! ! D87 D(26,25,28,30) -42.8113 calculate D2E/DX2 analytically ! ! D88 D(27,25,28,1) -161.289 calculate D2E/DX2 analytically ! ! D89 D(27,25,28,29) -41.3513 calculate D2E/DX2 analytically ! ! D90 D(27,25,28,30) 75.5518 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Mar 23 10:51:36 2018, MaxMem= 31457280000 cpu: 0.3 elap: 0.0 (Enter /apps/gaussian/g16-a03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.348552 1.212940 -0.366247 2 6 0 1.556257 1.028113 0.587625 3 6 0 0.708057 -0.159691 0.324656 4 6 0 -0.704294 -0.067604 0.007177 5 1 0 -0.846753 1.893529 -1.026729 6 1 0 1.113558 1.909612 1.010633 7 6 0 2.854467 1.133501 -0.180730 8 1 0 2.649235 1.369681 -1.225095 9 1 0 3.469180 1.932626 0.218472 10 6 0 3.620901 -0.208384 -0.121382 11 1 0 4.503078 -0.156756 -0.750916 12 1 0 3.949906 -0.384058 0.898016 13 6 0 2.718218 -1.373599 -0.569793 14 1 0 3.269760 -2.307321 -0.528641 15 1 0 2.407965 -1.216185 -1.598210 16 6 0 1.459408 -1.474523 0.329760 17 1 0 0.832010 -2.288649 -0.008066 18 1 0 1.782727 -1.702288 1.344045 19 6 0 -1.617441 -1.276733 0.138378 20 1 0 -1.426784 -1.991446 -0.658979 21 1 0 -1.405515 -1.780588 1.077813 22 6 0 -3.108209 -0.863520 0.121918 23 1 0 -3.712091 -1.684007 0.492896 24 1 0 -3.423894 -0.654843 -0.895147 25 6 0 -3.310386 0.398659 0.981727 26 1 0 -2.848631 0.244076 1.951752 27 1 0 -4.364547 0.591405 1.144689 28 6 0 -2.659199 1.610837 0.274734 29 1 0 -3.335143 1.976029 -0.494623 30 1 0 -2.517036 2.425400 0.982512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.062996 0.000000 3 C 2.567314 1.483063 0.000000 4 C 1.481318 2.578295 1.450521 0.000000 5 H 1.072959 3.021513 2.908503 2.221553 0.000000 6 H 2.905707 1.073294 2.217433 2.867210 2.827352 7 C 4.207861 1.512225 2.556332 3.760684 3.872001 8 H 4.092002 2.144113 2.916998 3.851031 3.540579 9 H 4.906157 2.147950 3.465957 4.632866 4.492141 10 C 5.174512 2.508858 2.947198 4.329395 5.019724 11 H 6.022093 3.446645 3.944496 5.263020 5.735891 12 H 5.676479 2.796449 3.299798 4.749244 5.648008 13 C 4.823923 2.908263 2.512839 3.708384 4.857153 14 H 5.809252 3.912449 3.450036 4.593097 5.902619 15 H 4.640021 3.246560 2.775478 3.685466 4.537631 16 C 3.948610 2.517750 1.514377 2.600979 4.301421 17 H 4.140563 3.446780 2.158363 2.700649 4.620231 18 H 4.607445 2.842279 2.138614 3.262619 5.046249 19 C 2.554489 3.947974 2.586585 1.520869 3.464389 20 H 3.218680 4.423832 2.980002 2.160306 3.945213 21 H 3.324118 4.111105 2.767985 2.138291 4.270884 22 C 2.765210 5.054939 3.885919 2.534848 3.746317 23 H 3.836241 5.926218 4.678627 3.448988 4.828890 24 H 2.841724 5.461946 4.336602 2.924937 3.626729 25 C 2.515727 4.922981 4.109913 2.821146 3.512552 26 H 2.926099 4.677457 3.931985 2.911477 3.949628 27 H 3.430081 5.962965 5.193064 3.889174 4.334219 28 C 1.512275 4.267029 3.804692 2.590444 2.249151 29 H 2.131979 5.098588 4.645427 3.368917 2.545983 30 H 2.157444 4.324357 4.185295 3.233014 2.666417 6 7 8 9 10 6 H 0.000000 7 C 2.247768 0.000000 8 H 2.765558 1.090229 0.000000 9 H 2.485358 1.084359 1.753027 0.000000 10 C 3.471907 1.546479 2.156991 2.173118 0.000000 11 H 4.343015 2.169745 2.447773 2.524713 1.084996 12 H 3.649449 2.160247 3.045480 2.461687 1.085485 13 C 3.981477 2.540764 2.821305 3.480866 1.540660 14 H 4.980070 3.483212 3.793474 4.309883 2.166724 15 H 4.272254 2.780222 2.623762 3.787020 2.160532 16 C 3.469232 3.001429 3.452935 3.957301 2.545326 17 H 4.329251 3.978851 4.262258 4.982484 3.481128 18 H 3.688465 3.393414 4.097354 4.162167 2.785338 19 C 4.286254 5.090090 5.202604 6.014990 5.352483 20 H 4.945623 5.321947 5.313340 6.335512 5.380282 21 H 4.468536 5.312560 5.627484 6.187817 5.401366 22 C 5.128683 6.295490 6.320585 7.147713 6.765303 23 H 6.038959 7.177172 7.262435 8.045246 7.505169 24 H 5.549495 6.567068 6.410183 7.446449 7.101209 25 C 4.674943 6.316384 6.428843 6.992719 7.044721 26 H 4.399847 6.153364 6.448711 6.765367 6.808631 27 H 5.636069 7.359671 7.444106 8.001501 8.124652 28 C 3.855452 5.553000 5.521514 6.137079 6.550277 29 H 4.696929 6.254571 6.059210 6.841725 7.300515 30 H 3.667156 5.645811 5.716505 6.054862 6.769761 11 12 13 14 15 11 H 0.000000 12 H 1.754035 0.000000 13 C 2.167772 2.156551 0.000000 14 H 2.489058 2.489355 1.085232 0.000000 15 H 2.495956 3.049781 1.085669 1.754208 0.000000 16 C 3.488309 2.777519 1.550479 2.169741 2.164154 17 H 4.309703 3.764270 2.170400 2.492784 2.482412 18 H 3.765347 2.575527 2.155448 2.466634 3.046979 19 C 6.285376 5.689400 4.394182 5.039023 4.384437 20 H 6.207882 5.823807 4.191746 4.708958 4.023491 21 H 6.394729 5.537433 4.459308 4.971553 4.692790 22 C 7.693702 7.116826 5.889474 6.571626 5.788902 23 H 8.447992 7.782043 6.524917 7.083664 6.484339 24 H 7.943915 7.593529 6.192576 6.904347 5.900845 25 C 8.022516 7.302842 6.472417 7.273366 6.477911 26 H 7.843004 6.908330 6.321778 7.077901 6.508947 27 H 9.098782 8.375112 7.547599 8.335783 7.527136 28 C 7.448125 6.931693 6.207794 7.151918 6.097222 29 H 8.127249 7.783406 6.918732 7.872292 6.662689 30 H 7.678171 7.051350 6.652062 7.626876 6.646570 16 17 18 19 20 16 C 0.000000 17 H 1.081922 0.000000 18 H 1.088662 1.753820 0.000000 19 C 3.089134 2.654285 3.632612 0.000000 20 H 3.094336 2.369423 3.794295 1.087632 0.000000 21 H 2.976751 2.538460 3.200296 1.086886 1.749675 22 C 4.612987 4.192042 5.110614 1.547063 2.170071 23 H 5.178310 4.611443 5.560378 2.163126 2.577589 24 H 5.100873 4.644238 5.763680 2.172140 2.414690 25 C 5.165734 5.035946 5.521327 2.526705 3.457235 26 H 4.913619 4.878801 5.060347 2.667773 3.719560 27 H 6.233027 6.052087 6.564278 3.471194 4.307527 28 C 5.146397 5.241613 5.643662 3.072769 3.920090 29 H 5.964364 5.982423 6.565311 3.732513 4.405645 30 H 5.607815 5.866823 5.971304 3.902258 4.836493 21 22 23 24 25 21 H 0.000000 22 C 2.157293 0.000000 23 H 2.381543 1.084203 0.000000 24 H 3.038704 1.085184 1.751827 0.000000 25 C 2.896011 1.540533 2.176653 2.155320 0.000000 26 H 2.635454 2.154632 2.567358 3.040364 1.085385 27 H 3.792979 2.177441 2.455205 2.568831 1.083957 28 C 3.703839 2.519406 3.465857 2.662083 1.547016 29 H 4.506461 2.914560 3.809612 2.662665 2.160629 30 H 4.351424 3.450667 4.307563 3.719663 2.176485 26 27 28 29 30 26 H 0.000000 27 H 1.752138 0.000000 28 C 2.171706 2.168933 0.000000 29 H 3.036627 2.379957 1.087279 0.000000 30 H 2.409887 2.608282 1.088427 1.747330 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 RotChk: IX=2 Diff= 6.28D-16 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 -1.411812 1.104210 -0.637704 2 6 0 1.407425 1.188721 0.556744 3 6 0 0.685108 -0.072546 0.261892 4 6 0 -0.698172 -0.107916 -0.173191 5 1 0 -0.913776 1.808786 -1.275492 6 1 0 0.859548 2.039490 0.914490 7 6 0 2.752768 1.385117 -0.105301 8 1 0 2.617691 1.577986 -1.169799 9 1 0 3.263718 2.242722 0.318112 10 6 0 3.619296 0.114696 0.058280 11 1 0 4.544215 0.225670 -0.497980 12 1 0 3.874411 -0.008029 1.106198 13 6 0 2.856671 -1.133123 -0.426473 14 1 0 3.477745 -2.015580 -0.311294 15 1 0 2.622442 -1.027218 -1.481270 16 6 0 1.539010 -1.318596 0.369362 17 1 0 1.011516 -2.190745 0.006511 18 1 0 1.793196 -1.493813 1.413332 19 6 0 -1.516503 -1.386472 -0.080068 20 1 0 -1.201036 -2.101398 -0.836576 21 1 0 -1.343888 -1.847928 0.888738 22 6 0 -3.029494 -1.101379 -0.231669 23 1 0 -3.592948 -1.960886 0.113676 24 1 0 -3.274294 -0.944596 -1.277191 25 6 0 -3.406733 0.159414 0.569163 26 1 0 -3.017364 0.067747 1.578148 27 1 0 -4.483163 0.266134 0.638966 28 6 0 -2.800179 1.405044 -0.119137 29 1 0 -3.436519 1.693194 -0.952333 30 1 0 -2.785802 2.245444 0.572379 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1363240 0.5078232 0.4354918 Leave Link 202 at Fri Mar 23 10:51:36 2018, MaxMem= 31457280000 cpu: 0.2 elap: 0.0 (Enter /apps/gaussian/g16-a03/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. AO basis set (Overlap normalization): Atom C1 Shell 1 S 3 bf 1 - 1 -2.667937863723 2.086655008921 -1.205086577440 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C1 Shell 2 SP 2 bf 2 - 5 -2.667937863723 2.086655008921 -1.205086577440 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -2.667937863723 2.086655008921 -1.205086577440 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 4 S 3 bf 10 - 10 2.659647337665 2.246356905574 1.052093528499 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C2 Shell 5 SP 2 bf 11 - 14 2.659647337665 2.246356905574 1.052093528499 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C2 Shell 6 SP 1 bf 15 - 18 2.659647337665 2.246356905574 1.052093528499 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 7 S 3 bf 19 - 19 1.294665745904 -0.137092685695 0.494904899851 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C3 Shell 8 SP 2 bf 20 - 23 1.294665745904 -0.137092685695 0.494904899851 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C3 Shell 9 SP 1 bf 24 - 27 1.294665745904 -0.137092685695 0.494904899851 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 10 S 3 bf 28 - 28 -1.319353218440 -0.203930805283 -0.327284102718 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C4 Shell 11 SP 2 bf 29 - 32 -1.319353218440 -0.203930805283 -0.327284102718 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C4 Shell 12 SP 1 bf 33 - 36 -1.319353218440 -0.203930805283 -0.327284102718 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom H5 Shell 13 S 2 bf 37 - 37 -1.726786228013 3.418110609571 -2.410330489568 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H5 Shell 14 S 1 bf 38 - 38 -1.726786228013 3.418110609571 -2.410330489568 0.1831915800D+00 0.1000000000D+01 Atom H6 Shell 15 S 2 bf 39 - 39 1.624310367550 3.854077891859 1.728135137799 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H6 Shell 16 S 1 bf 40 - 40 1.624310367550 3.854077891859 1.728135137799 0.1831915800D+00 0.1000000000D+01 Atom C7 Shell 17 S 3 bf 41 - 41 5.201978407085 2.617491776233 -0.198990275470 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C7 Shell 18 SP 2 bf 42 - 45 5.201978407085 2.617491776233 -0.198990275470 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C7 Shell 19 SP 1 bf 46 - 49 5.201978407085 2.617491776233 -0.198990275470 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom H8 Shell 20 S 2 bf 50 - 50 4.946719356857 2.981962264758 -2.210599290967 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H8 Shell 21 S 1 bf 51 - 51 4.946719356857 2.981962264758 -2.210599290967 0.1831915800D+00 0.1000000000D+01 Atom H9 Shell 22 S 2 bf 52 - 52 6.167533760249 4.238130276321 0.601144955950 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H9 Shell 23 S 1 bf 53 - 53 6.167533760249 4.238130276321 0.601144955950 0.1831915800D+00 0.1000000000D+01 Atom C10 Shell 24 S 3 bf 54 - 54 6.839477946357 0.216743498644 0.110132760538 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C10 Shell 25 SP 2 bf 55 - 58 6.839477946357 0.216743498644 0.110132760538 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C10 Shell 26 SP 1 bf 59 - 62 6.839477946357 0.216743498644 0.110132760538 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom H11 Shell 27 S 2 bf 63 - 63 8.587321512582 0.426455222658 -0.941046200156 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H11 Shell 28 S 1 bf 64 - 64 8.587321512582 0.426455222658 -0.941046200156 0.1831915800D+00 0.1000000000D+01 Atom H12 Shell 29 S 2 bf 65 - 65 7.321574749798 -0.015171969540 2.090411080940 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H12 Shell 30 S 1 bf 66 - 66 7.321574749798 -0.015171969540 2.090411080940 0.1831915800D+00 0.1000000000D+01 Atom C13 Shell 31 S 3 bf 67 - 67 5.398326390736 -2.141292985674 -0.805916649010 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C13 Shell 32 SP 2 bf 68 - 71 5.398326390736 -2.141292985674 -0.805916649010 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C13 Shell 33 SP 1 bf 72 - 75 5.398326390736 -2.141292985674 -0.805916649010 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom H14 Shell 34 S 2 bf 76 - 76 6.571986465064 -3.808893657176 -0.588260936647 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H14 Shell 35 S 1 bf 77 - 77 6.571986465064 -3.808893657176 -0.588260936647 0.1831915800D+00 0.1000000000D+01 Atom H15 Shell 36 S 2 bf 78 - 78 4.955696840966 -1.941160225261 -2.799194420664 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H15 Shell 37 S 1 bf 79 - 79 4.955696840966 -1.941160225261 -2.799194420664 0.1831915800D+00 0.1000000000D+01 Atom C16 Shell 38 S 3 bf 80 - 80 2.908306947080 -2.491784811235 0.697992531313 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C16 Shell 39 SP 2 bf 81 - 84 2.908306947080 -2.491784811235 0.697992531313 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C16 Shell 40 SP 1 bf 85 - 88 2.908306947080 -2.491784811235 0.697992531313 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom H17 Shell 41 S 2 bf 89 - 89 1.911487998044 -4.139908857735 0.012303349722 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H17 Shell 42 S 1 bf 90 - 90 1.911487998044 -4.139908857735 0.012303349722 0.1831915800D+00 0.1000000000D+01 Atom H18 Shell 43 S 2 bf 91 - 91 3.388649595056 -2.822896770804 2.670810240795 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H18 Shell 44 S 1 bf 92 - 92 3.388649595056 -2.822896770804 2.670810240795 0.1831915800D+00 0.1000000000D+01 Atom C19 Shell 45 S 3 bf 93 - 93 -2.865774552614 -2.620051777364 -0.151306068278 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C19 Shell 46 SP 2 bf 94 - 97 -2.865774552614 -2.620051777364 -0.151306068278 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C19 Shell 47 SP 1 bf 98 - 101 -2.865774552614 -2.620051777364 -0.151306068278 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom H20 Shell 48 S 2 bf 102 - 102 -2.269629651548 -3.971066048381 -1.580899844212 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H20 Shell 49 S 1 bf 103 - 103 -2.269629651548 -3.971066048381 -1.580899844212 0.1831915800D+00 0.1000000000D+01 Atom H21 Shell 50 S 2 bf 104 - 104 -2.539581178663 -3.492078443028 1.679470910700 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H21 Shell 51 S 1 bf 105 - 105 -2.539581178663 -3.492078443028 1.679470910700 0.1831915800D+00 0.1000000000D+01 Atom C22 Shell 52 S 3 bf 106 - 106 -5.724914586836 -2.081304877026 -0.437791622314 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C22 Shell 53 SP 2 bf 107 - 110 -5.724914586836 -2.081304877026 -0.437791622314 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C22 Shell 54 SP 1 bf 111 - 114 -5.724914586836 -2.081304877026 -0.437791622314 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom H23 Shell 55 S 2 bf 115 - 115 -6.789687080254 -3.705537679121 0.214816897675 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H23 Shell 56 S 1 bf 116 - 116 -6.789687080254 -3.705537679121 0.214816897675 0.1831915800D+00 0.1000000000D+01 Atom H24 Shell 57 S 2 bf 117 - 117 -6.187519357321 -1.785028626711 -2.413541941709 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H24 Shell 58 S 1 bf 118 - 118 -6.187519357321 -1.785028626711 -2.413541941709 0.1831915800D+00 0.1000000000D+01 Atom C25 Shell 59 S 3 bf 119 - 119 -6.437793125940 0.301249104147 1.075562881470 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C25 Shell 60 SP 2 bf 120 - 123 -6.437793125940 0.301249104147 1.075562881470 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C25 Shell 61 SP 1 bf 124 - 127 -6.437793125940 0.301249104147 1.075562881470 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom H26 Shell 62 S 2 bf 128 - 128 -5.701990744507 0.128022869113 2.982267397265 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H26 Shell 63 S 1 bf 129 - 129 -5.701990744507 0.128022869113 2.982267397265 0.1831915800D+00 0.1000000000D+01 Atom H27 Shell 64 S 2 bf 130 - 130 -8.471950686730 0.502920088468 1.207471119916 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H27 Shell 65 S 1 bf 131 - 131 -8.471950686730 0.502920088468 1.207471119916 0.1831915800D+00 0.1000000000D+01 Atom C28 Shell 66 S 3 bf 132 - 132 -5.291571388783 2.655147871615 -0.225136063810 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C28 Shell 67 SP 2 bf 133 - 136 -5.291571388783 2.655147871615 -0.225136063810 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C28 Shell 68 SP 1 bf 137 - 140 -5.291571388783 2.655147871615 -0.225136063810 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom H29 Shell 69 S 2 bf 141 - 141 -6.494080439151 3.199672052622 -1.799649118423 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H29 Shell 70 S 1 bf 142 - 142 -6.494080439151 3.199672052622 -1.799649118423 0.1831915800D+00 0.1000000000D+01 Atom H30 Shell 71 S 2 bf 143 - 143 -5.264403510921 4.243273665252 1.081639695796 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H30 Shell 72 S 1 bf 144 - 144 -5.264403510921 4.243273665252 1.081639695796 0.1831915800D+00 0.1000000000D+01 There are 144 symmetry adapted cartesian basis functions of A symmetry. There are 144 symmetry adapted basis functions of A symmetry. 144 basis functions, 234 primitive gaussians, 144 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 694.8849191914 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Fri Mar 23 10:51:36 2018, MaxMem= 31457280000 cpu: 1.1 elap: 0.1 (Enter /apps/gaussian/g16-a03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 6.23D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Leave Link 302 at Fri Mar 23 10:51:37 2018, MaxMem= 31457280000 cpu: 2.7 elap: 0.1 (Enter /apps/gaussian/g16-a03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 23 10:51:37 2018, MaxMem= 31457280000 cpu: 0.7 elap: 0.1 (Enter /apps/gaussian/g16-a03/l401.exe) Initial guess from the checkpoint file: "CAS_S1_opt.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Fri Mar 23 10:51:37 2018, MaxMem= 31457280000 cpu: 2.4 elap: 0.1 (Enter /apps/gaussian/g16-a03/l405.exe) Truncation Level= 99999 a= 2 b= 0 c= 2 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 4 no. active ELECTRONS (N)= 4 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 BOTTOM WEIGHT= 6 TOP WEIGHT= 14 Configuration 1 Symmetry 1 1100 Configuration 2 Symmetry 1 1ab0 Configuration 3 Symmetry 1 1010 Configuration 4 Symmetry 1 a1b0 Configuration 5 Symmetry 1 1a0b Configuration 6 Symmetry 1 ab10 Configuration 7 Symmetry 1 10ab Configuration 8 Symmetry 1 a10b Configuration 9 Symmetry 1 0110 Configuration 10 Symmetry 1 abab Configuration 11 Symmetry 1 1001 Configuration 12 Symmetry 1 aabb Configuration 13 Symmetry 1 01ab Configuration 14 Symmetry 1 ab01 Configuration 15 Symmetry 1 a01b Configuration 16 Symmetry 1 0101 Configuration 17 Symmetry 1 0a1b Configuration 18 Symmetry 1 a0b1 Configuration 19 Symmetry 1 0ab1 Configuration 20 Symmetry 1 0011 NO OF BASIS FUNCTIONS = 20 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 20 TERTIARY SPACE = 20 NO. OF ORBITALS = 4 NO. OF ELECTRONS = 4 NO. OF WEIGHTS = 9 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 3693 LenMCI= 1527. Leave Link 405 at Fri Mar 23 10:52:00 2018, MaxMem= 31457280000 cpu: 556.7 elap: 23.2 (Enter /apps/gaussian/g16-a03/l510.exe) Enter MCSCF program. NBasis= 144 NCore= 43 NVal= 4 NVirt= 97 IFrame=0 Acc= 1.00D-08. Memory needed for Incore Integrals: 171359604 Memory needed for direct integral evaluation: 89853975 Integrals KEPT IN MEMORY IBUJAK length= 46953288 Integral file not found: evaluate integrals FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. First order MCSCF but last itn is Quadratic Defining IBUGAM 2ND ORD PT ENERGY CV -0.000000 CU -0.000000 UV -0.000000 TOTAL -462.167643 ITN= 1 MaxIt= 64 E= -462.1676425072 DE=-4.62D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -462.1676425078 DE=-6.40D-10 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -462.2793407 ( 1) 0.7919986 ( 3)-0.3892704 ( 4)-0.3482394 ( 10)-0.2255892 ( 16)-0.1341696 ( 12) 0.0944705 ( 5)-0.0829009 ( 17)-0.0814743 ( 20) 0.0705724 ( 18)-0.0482317 ( 9) 0.0256605 ( 11)-0.0235652 ( 7) 0.0066666 ( 2) 0.0049292 ( 6) 0.0036741 ( 15) 0.0017280 ( 14) 0.0015125 ( 8) 0.0006628 ( 13) 0.0005333 ( 19) 0.0000987 ( ( 2) EIGENVALUE -462.1676425 3.0395 eV ( 4) 0.6305111 ( 3)-0.4825752 ( 5)-0.3796020 ( 10) 0.3486738 ( 18) 0.1916100 ( 11) 0.1698443 ( 16)-0.1187796 ( 1) 0.0822188 ( 17)-0.0805101 ( 9) 0.0796357 ( 20) 0.0637065 ( 12)-0.0200142 ( 6)-0.0088446 ( 7)-0.0073335 ( 2)-0.0064612 ( 8)-0.0026748 ( 13) 0.0024513 ( 14) 0.0017215 ( 15)-0.0014938 ( 19) 0.0009591 ( Final one electron symbolic density matrix: 1 2 3 4 1 0.138168D+01 2 0.497105D-05 0.112221D+01 3 -0.950612D-06 -0.468805D-05 0.105602D+01 4 -0.992870D-06 0.271545D-06 -0.396311D-05 0.440088D+00 MCSCF converged. Leave Link 510 at Fri Mar 23 10:56:24 2018, MaxMem= 31457280000 cpu: 6241.4 elap: 260.1 (Enter /apps/gaussian/g16-a03/l801.exe) Range of M.O.s used for correlation: 1 144 NBasis= 144 NAE= 45 NBE= 45 NFC= 0 NFV= 0 NROrb= 144 NOA= 45 NOB= 45 NVA= 99 NVB= 99 Leave Link 801 at Fri Mar 23 10:56:28 2018, MaxMem= 31457280000 cpu: 0.5 elap: 0.0 (Enter /apps/gaussian/g16-a03/l1101.exe) Not using compressed storage, NAtomX= 30. Will process 30 centers per pass. Leave Link 1101 at Fri Mar 23 10:56:29 2018, MaxMem= 31457280000 cpu: 5.5 elap: 0.3 (Enter /apps/gaussian/g16-a03/l1003.exe) NO. OF ORBITALS =144 NO. OF CORE-ORBITALS = 43 NO. OF VALENCE-ORBITALS = 4 NO. OF VIRTUAL-ORBITALS = 97 One call to fofjk will do it. FoFJK: IHMeth= 0 ICntrl= 3500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 2 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 3500 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 2 NMatS0= 2 NMatT0= 0 NMatD0= 2 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. JobTyp= 0 Pass 1: I= 1 to 4 IAt= 2 to 30. Leave Link 1003 at Fri Mar 23 10:57:27 2018, MaxMem= 31457280000 cpu: 1386.5 elap: 57.8 (Enter /apps/gaussian/g16-a03/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=3. ********************************************************************** 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- 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0.00959 0.02708 0.91995 81 2S 0.03823 0.00627 0.00072 0.00168 0.09832 82 2PX 0.00024 -0.00113 0.00023 0.00016 0.00050 83 2PY 0.00042 -0.00053 -0.00006 -0.00043 0.00046 84 2PZ 0.00038 -0.00001 -0.00007 -0.00006 -0.00016 85 3S -0.04059 -0.00265 0.00207 0.00122 -0.09166 86 3PX -0.00480 0.00396 0.00160 -0.00046 -0.00023 87 3PY -0.00661 0.00228 0.00158 0.00282 -0.00786 88 3PZ 0.00088 0.00040 -0.00042 0.00057 0.00335 89 17 H 1S 0.00010 -0.00015 -0.00038 -0.00011 0.00076 90 2S 0.00358 0.00405 0.00202 0.00142 0.01389 91 18 H 1S 0.00133 -0.00036 -0.00017 -0.00037 0.00111 92 2S 0.00570 -0.00030 0.00009 0.00023 0.01390 93 19 C 1S 0.00355 0.00110 0.01740 0.02008 0.01898 94 2S 0.00033 0.00000 -0.00064 0.00149 0.00151 95 2PX 0.00003 0.00017 -0.00053 -0.00007 0.00017 96 2PY 0.00006 0.00005 0.00035 -0.00090 0.00014 97 2PZ 0.00014 0.00002 0.00003 0.00048 0.00021 98 3S 0.00057 0.00157 0.02320 -0.00389 0.00316 99 3PX -0.00054 -0.00065 -0.01307 0.00356 -0.00034 100 3PY 0.00019 0.00060 0.00424 -0.00125 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-0.040714 -0.046571 -0.089524 0.003144 -0.001817 11 H -0.040553 -0.001485 -0.001583 0.003509 -0.000040 -0.000040 12 H -0.047237 -0.001613 0.003411 -0.001463 -0.000022 0.002940 13 C 5.474261 0.390937 0.382016 0.255330 -0.036574 -0.050655 14 H 0.390937 0.506189 -0.024862 -0.040705 -0.001639 -0.001270 15 H 0.382016 -0.024862 0.522052 -0.046594 -0.001284 0.003452 16 C 0.255330 -0.040705 -0.046594 5.454976 0.394619 0.383083 17 H -0.036574 -0.001639 -0.001284 0.394619 0.488540 -0.023090 18 H -0.050655 -0.001270 0.003452 0.383083 -0.023090 0.521340 19 C -0.000072 0.000002 0.000014 -0.002229 -0.000641 0.000255 20 H 0.000024 -0.000000 -0.000006 0.000229 0.000595 -0.000046 21 H 0.000008 0.000000 0.000000 -0.000477 -0.000186 0.000026 22 C -0.000001 -0.000000 -0.000000 0.000089 0.000047 -0.000003 23 H 0.000000 -0.000000 -0.000000 0.000001 0.000001 -0.000000 24 H 0.000000 0.000000 -0.000000 -0.000001 -0.000003 0.000000 25 C 0.000000 -0.000000 0.000000 -0.000004 -0.000000 0.000000 26 H 0.000000 0.000000 -0.000000 0.000001 -0.000000 -0.000000 27 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 28 C 0.000000 -0.000000 0.000000 -0.000033 -0.000001 0.000001 29 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 30 H 0.000000 -0.000000 -0.000000 0.000001 -0.000000 -0.000000 19 20 21 22 23 24 1 C -0.066175 0.002781 0.002798 -0.011310 -0.000017 0.000518 2 C 0.001332 -0.000008 0.000035 -0.000030 0.000000 0.000000 3 C -0.070265 0.000266 0.000436 0.002722 -0.000035 -0.000054 4 C 0.267152 -0.054148 -0.056045 -0.070160 0.003829 0.000587 5 H 0.001844 -0.000002 -0.000054 -0.000076 0.000003 -0.000140 6 H 0.000050 -0.000001 -0.000001 -0.000001 -0.000000 0.000000 7 C -0.000037 0.000002 -0.000001 0.000000 -0.000000 -0.000000 8 H 0.000001 -0.000000 0.000000 0.000000 -0.000000 0.000000 9 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 10 C -0.000002 -0.000001 0.000000 0.000000 0.000000 -0.000000 11 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 12 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 13 C -0.000072 0.000024 0.000008 -0.000001 0.000000 0.000000 14 H 0.000002 -0.000000 0.000000 -0.000000 -0.000000 0.000000 15 H 0.000014 -0.000006 0.000000 -0.000000 -0.000000 -0.000000 16 C -0.002229 0.000229 -0.000477 0.000089 0.000001 -0.000001 17 H -0.000641 0.000595 -0.000186 0.000047 0.000001 -0.000003 18 H 0.000255 -0.000046 0.000026 -0.000003 -0.000000 0.000000 19 C 5.438588 0.389717 0.384837 0.253817 -0.042030 -0.045703 20 H 0.389717 0.512001 -0.028674 -0.040752 -0.000243 -0.002684 21 H 0.384837 -0.028674 0.520625 -0.042094 -0.003288 0.003125 22 C 0.253817 -0.040752 -0.042094 5.463694 0.395111 0.387601 23 H -0.042030 -0.000243 -0.003288 0.395111 0.501397 -0.025311 24 H -0.045703 -0.002684 0.003125 0.387601 -0.025311 0.516407 25 C -0.085003 0.003697 -0.000154 0.246648 -0.038975 -0.047885 26 H -0.002791 0.000043 0.002221 -0.048233 -0.000858 0.003419 27 H 0.003418 -0.000039 -0.000085 -0.038759 -0.002041 -0.000836 28 C 0.003563 -0.000365 0.000103 -0.086356 0.003417 -0.002847 29 H 0.000115 0.000006 -0.000000 0.000059 -0.000090 0.002037 30 H -0.000385 0.000005 0.000007 0.003772 -0.000039 0.000041 25 26 27 28 29 30 1 C -0.076323 0.001057 0.003651 0.267134 -0.052236 -0.050151 2 C -0.000014 0.000002 0.000000 -0.000131 -0.000001 0.000059 3 C -0.000169 -0.000190 0.000001 0.002809 -0.000065 0.000050 4 C -0.006895 0.000565 -0.000087 -0.083168 0.003210 0.002795 5 H 0.002255 -0.000050 -0.000025 -0.036393 -0.001021 0.000006 6 H -0.000001 0.000001 0.000000 0.000000 0.000002 0.000014 7 C -0.000000 -0.000000 0.000000 -0.000001 -0.000000 0.000000 8 H 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 9 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 10 C -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 11 H 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 12 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 13 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 14 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 15 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 16 C -0.000004 0.000001 0.000000 -0.000033 0.000000 0.000001 17 H -0.000000 -0.000000 -0.000000 -0.000001 0.000000 -0.000000 18 H 0.000000 -0.000000 -0.000000 0.000001 -0.000000 -0.000000 19 C -0.085003 -0.002791 0.003418 0.003563 0.000115 -0.000385 20 H 0.003697 0.000043 -0.000039 -0.000365 0.000006 0.000005 21 H -0.000154 0.002221 -0.000085 0.000103 -0.000000 0.000007 22 C 0.246648 -0.048233 -0.038759 -0.086356 0.000059 0.003772 23 H -0.038975 -0.000858 -0.002041 0.003417 -0.000090 -0.000039 24 H -0.047885 0.003419 -0.000836 -0.002847 0.002037 0.000041 25 C 5.466176 0.387442 0.394913 0.252589 -0.042518 -0.041146 26 H 0.387442 0.517075 -0.025173 -0.045718 0.003103 -0.002866 27 H 0.394913 -0.025173 0.499717 -0.040974 -0.003338 -0.000109 28 C 0.252589 -0.045718 -0.040974 5.438982 0.382668 0.385325 29 H -0.042518 0.003103 -0.003338 0.382668 0.523970 -0.029254 30 H -0.041146 -0.002866 -0.000109 0.385325 -0.029254 0.518012 Mulliken charges: 1 1 C -0.182379 2 C -0.172444 3 C -0.029442 4 C -0.038362 5 H 0.215390 6 H 0.215224 7 C -0.451890 8 H 0.210932 9 H 0.213206 10 C -0.404089 11 H 0.207572 12 H 0.207957 13 C -0.405198 14 H 0.207740 15 H 0.207642 16 C -0.443714 17 H 0.219919 18 H 0.219069 19 C -0.429372 20 H 0.217603 21 H 0.216836 22 C -0.415785 23 H 0.209167 24 H 0.211730 25 C -0.414634 26 H 0.210950 27 H 0.209766 28 C -0.440606 29 H 0.213352 30 H 0.213862 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.033010 2 C 0.042780 3 C -0.029442 4 C -0.038362 7 C -0.027751 10 C 0.011440 13 C 0.010184 16 C -0.004726 19 C 0.005066 22 C 0.005112 25 C 0.006081 28 C -0.013392 Electronic spatial extent (au): = 2691.6206 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1410 Y= -0.1564 Z= -0.1511 Tot= 0.2592 Quadrupole moment (field-independent basis, Debye-Ang): XX= -74.6412 YY= -74.8201 ZZ= -78.1524 XY= -0.0625 XZ= -0.6001 YZ= -0.5030 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2300 YY= 1.0512 ZZ= -2.2812 XY= -0.0625 XZ= -0.6001 YZ= -0.5030 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.1249 YYY= 0.0714 ZZZ= -0.9802 XYY= 0.0374 XXY= -0.1325 XXZ= -0.8332 XZZ= -0.1760 YZZ= -0.2910 YYZ= 0.4309 XYZ= -0.0625 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2852.5155 YYYY= -680.7265 ZZZZ= -202.2587 XXXY= -1.0001 XXXZ= -4.4630 YYYX= 2.7322 YYYZ= 3.5622 ZZZX= -2.6640 ZZZY= -4.0120 XXYY= -589.1772 XXZZ= -516.6568 YYZZ= -145.9584 XXYZ= -4.4681 YYXZ= 1.0954 ZZXY= -1.5942 N-N= 6.948849191914D+02 E-N=-2.464539724882D+03 KE= 4.615173881096D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O 0.000000 15.882799 2 O 0.000000 15.879336 3 O 0.000000 15.882642 4 O 0.000000 15.876884 5 O 0.000000 15.879907 6 O 0.000000 15.880509 7 O 0.000000 15.877367 8 O 0.000000 15.879116 9 O 0.000000 15.882839 10 O 0.000000 15.878953 11 O 0.000000 15.879917 12 O 0.000000 15.880953 13 O 0.000000 1.307875 14 O 0.000000 1.297477 15 O 0.000000 1.412498 16 O 0.000000 1.392823 17 O 0.000000 1.406356 18 O 0.000000 1.469940 19 O 0.000000 1.386472 20 O 0.000000 1.326033 21 O 0.000000 1.402630 22 O 0.000000 1.340251 23 O 0.000000 1.268365 24 O 0.000000 1.089397 25 O 0.000000 0.924810 26 O 0.000000 0.977396 27 O 0.000000 0.924129 28 O 0.000000 1.009145 29 O 0.000000 0.984632 30 O 0.000000 1.128005 31 O 0.000000 1.165297 32 O 0.000000 1.102760 33 O 0.000000 1.166925 34 O 0.000000 1.204466 35 O 0.000000 1.134468 36 O 0.000000 1.315921 37 O 0.000000 1.068522 38 O 0.000000 1.124477 39 O 0.000000 1.271675 40 O 0.000000 1.357957 41 O 0.000000 1.271935 42 O 0.000000 1.342372 43 O 0.000000 1.131426 44 O 0.000000 1.122220 45 O 0.000000 1.183814 46 V 0.000000 1.319231 47 V 0.000000 1.613076 48 V 0.000000 0.944211 49 V 0.000000 1.074370 50 V 0.000000 0.962923 51 V 0.000000 0.847214 52 V 0.000000 0.934793 53 V 0.000000 0.990960 54 V 0.000000 1.108767 55 V 0.000000 1.206315 56 V 0.000000 0.886964 57 V 0.000000 1.020950 58 V 0.000000 1.232368 59 V 0.000000 1.132672 60 V 0.000000 1.001947 61 V 0.000000 0.999049 62 V 0.000000 1.155489 63 V 0.000000 1.511214 64 V 0.000000 1.071880 65 V 0.000000 1.271781 66 V 0.000000 1.375576 67 V 0.000000 1.330426 68 V 0.000000 1.638818 69 V 0.000000 1.187874 70 V 0.000000 1.712647 71 V 0.000000 1.469789 72 V 0.000000 1.332386 73 V 0.000000 1.532400 74 V 0.000000 1.835986 75 V 0.000000 1.900803 76 V 0.000000 1.849457 77 V 0.000000 1.842085 78 V 0.000000 1.904684 79 V 0.000000 2.094325 80 V 0.000000 2.056909 81 V 0.000000 2.078755 82 V 0.000000 2.308723 83 V 0.000000 2.227063 84 V 0.000000 2.718482 85 V 0.000000 2.288182 86 V 0.000000 2.324665 87 V 0.000000 2.512785 88 V 0.000000 2.705680 89 V 0.000000 2.822101 90 V 0.000000 2.946267 91 V 0.000000 2.668207 92 V 0.000000 2.746879 93 V 0.000000 2.874021 94 V 0.000000 2.867966 95 V 0.000000 3.057359 96 V 0.000000 2.732213 97 V 0.000000 2.604479 98 V 0.000000 2.511385 99 V 0.000000 2.762536 100 V 0.000000 2.868149 101 V 0.000000 2.804830 102 V 0.000000 3.030180 103 V 0.000000 2.797892 104 V 0.000000 2.894164 105 V 0.000000 2.937008 106 V 0.000000 3.121596 107 V 0.000000 3.021442 108 V 0.000000 3.077186 109 V 0.000000 3.047828 110 V 0.000000 3.027961 111 V 0.000000 2.980102 112 V 0.000000 3.150180 113 V 0.000000 2.834025 114 V 0.000000 3.108184 115 V 0.000000 3.000570 116 V 0.000000 2.989532 117 V 0.000000 3.001207 118 V 0.000000 2.997676 119 V 0.000000 3.079998 120 V 0.000000 3.058216 121 V 0.000000 3.044164 122 V 0.000000 2.815646 123 V 0.000000 3.129118 124 V 0.000000 2.891931 125 V 0.000000 2.803423 126 V 0.000000 2.846109 127 V 0.000000 2.812440 128 V 0.000000 2.782201 129 V 0.000000 2.805611 130 V 0.000000 3.171079 131 V 0.000000 2.876715 132 V 0.000000 3.289078 133 V 0.000000 2.924364 134 V 0.000000 3.352578 135 V 0.000000 3.304604 136 V 0.000000 3.456459 137 V 0.000000 3.336180 138 V 0.000000 3.288517 139 V 0.000000 3.399795 140 V 0.000000 3.413275 141 V 0.000000 3.618027 142 V 0.000000 3.671163 143 V 0.000000 3.689585 144 V 0.000000 3.649971 Total kinetic energy from orbitals= 4.611473880607D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Mar 23 10:57:31 2018, MaxMem= 31457280000 cpu: 3.7 elap: 0.2 (Enter /apps/gaussian/g16-a03/l701.exe) ... and contract with generalized density number 0. Compute integral second derivatives. Leave Link 701 at Fri Mar 23 10:57:31 2018, MaxMem= 31457280000 cpu: 2.7 elap: 0.1 (Enter /apps/gaussian/g16-a03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 23 10:57:31 2018, MaxMem= 31457280000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-a03/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral second derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=F KAlg= 0 I1Cent= 300000000 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 100127 IOpCl= 0 I1Cent= 300000000 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Mar 23 10:57:32 2018, MaxMem= 31457280000 cpu: 28.7 elap: 1.2 (Enter /apps/gaussian/g16-a03/l716.exe) Dipole =-5.54747899D-02-6.15344134D-02-5.94358865D-02 Full mass-weighted force constant matrix: Low frequencies --- -0.8575 -0.1408 -0.0007 -0.0001 0.0001 0.2524 Low frequencies --- 27.2036 42.7378 79.0644 Diagonal vibrational polarizability: 0.0000000 0.0000000 0.0000000 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 27.2036 42.7378 79.0644 Red. masses -- 3.7601 3.4027 2.5368 Frc consts -- 0.0016 0.0037 0.0093 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.11 -0.16 -0.04 -0.07 -0.17 -0.01 -0.06 -0.10 2 6 -0.06 -0.07 0.19 -0.07 -0.01 -0.07 -0.04 0.03 -0.03 3 6 -0.02 -0.07 0.14 -0.02 -0.02 -0.15 -0.02 0.00 0.07 4 6 0.03 -0.08 -0.00 -0.02 -0.04 -0.15 0.01 -0.03 -0.05 5 1 0.18 -0.11 -0.07 -0.05 -0.05 -0.16 0.11 0.14 0.22 6 1 -0.08 -0.11 0.27 -0.11 -0.03 -0.08 -0.03 0.05 -0.07 7 6 -0.12 0.05 0.09 -0.00 0.02 0.08 -0.06 0.00 -0.10 8 1 -0.23 0.14 0.12 0.12 0.02 0.07 -0.11 -0.08 -0.10 9 1 -0.12 0.03 0.11 -0.06 0.02 0.15 -0.06 0.04 -0.18 10 6 -0.05 0.07 -0.11 -0.00 0.03 0.17 -0.04 0.03 -0.04 11 1 -0.12 0.16 -0.20 0.07 0.05 0.29 -0.06 0.00 -0.09 12 1 0.06 -0.00 -0.15 -0.13 0.01 0.20 0.01 0.11 -0.04 13 6 -0.05 0.07 -0.13 0.07 0.03 0.05 -0.03 -0.03 0.08 14 1 0.01 0.09 -0.26 0.07 0.03 0.11 -0.02 -0.01 0.14 15 1 -0.16 0.14 -0.10 0.20 0.05 0.03 -0.07 -0.11 0.08 16 6 0.04 -0.04 -0.00 -0.02 -0.01 -0.11 -0.01 0.02 0.14 17 1 0.04 -0.05 -0.00 0.03 -0.00 -0.21 -0.01 -0.01 0.23 18 1 0.16 -0.09 -0.04 -0.14 -0.06 -0.09 0.03 0.11 0.14 19 6 -0.03 -0.04 0.07 -0.03 -0.03 -0.06 0.00 -0.02 -0.10 20 1 -0.06 -0.09 0.10 -0.15 -0.03 -0.11 -0.01 0.01 -0.14 21 1 -0.04 0.00 0.09 0.08 -0.04 -0.09 -0.02 -0.07 -0.13 22 6 -0.01 0.03 0.06 -0.05 0.02 0.13 0.01 0.03 -0.10 23 1 -0.06 0.09 0.12 -0.03 0.05 0.23 -0.02 0.02 -0.19 24 1 -0.01 -0.03 0.05 -0.18 0.00 0.16 0.03 0.14 -0.09 25 6 0.06 0.11 -0.03 0.10 0.05 0.15 0.05 -0.03 0.02 26 1 0.05 0.15 -0.02 0.24 0.06 0.10 0.03 -0.16 0.01 27 1 0.06 0.17 -0.03 0.12 0.09 0.29 0.05 0.00 0.02 28 6 0.13 0.03 -0.10 0.05 0.02 0.04 0.11 0.03 0.17 29 1 0.12 0.06 -0.09 -0.06 0.04 0.13 0.03 0.28 0.32 30 1 0.23 0.06 -0.14 0.20 0.02 0.03 0.33 -0.11 0.34 4 5 6 A A A Frequencies -- 115.2587 154.5858 228.9592 Red. masses -- 2.2800 2.8375 2.7071 Frc consts -- 0.0178 0.0400 0.0836 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.00 0.09 0.07 0.18 0.02 -0.10 0.03 2 6 -0.01 -0.02 -0.05 -0.04 -0.08 0.02 -0.02 0.07 -0.16 3 6 0.02 -0.04 -0.08 0.02 -0.10 -0.01 -0.00 -0.03 0.09 4 6 -0.01 -0.05 0.03 -0.01 -0.04 0.04 -0.05 -0.04 0.24 5 1 0.01 -0.07 -0.01 0.08 -0.02 0.08 -0.00 -0.29 -0.21 6 1 -0.02 -0.06 0.01 -0.07 -0.12 0.07 -0.08 0.12 -0.38 7 6 -0.01 0.02 -0.02 -0.13 0.00 -0.13 0.07 0.02 0.01 8 1 0.02 -0.02 -0.03 -0.24 -0.17 -0.14 0.22 0.08 0.00 9 1 -0.05 0.05 -0.03 -0.18 0.12 -0.29 0.04 -0.01 0.12 10 6 0.03 0.05 0.04 -0.00 0.11 0.00 0.02 -0.01 0.05 11 1 0.06 0.07 0.10 -0.00 0.14 0.01 0.07 -0.01 0.14 12 1 -0.04 0.07 0.06 -0.01 0.24 0.02 -0.08 -0.07 0.07 13 6 0.09 0.02 0.00 0.13 -0.01 0.09 -0.01 0.06 -0.07 14 1 0.11 0.04 0.04 0.19 0.06 0.24 -0.02 0.04 -0.23 15 1 0.15 0.02 -0.01 0.21 -0.14 0.06 -0.08 0.21 -0.04 16 6 0.04 -0.03 -0.08 0.06 -0.07 -0.02 0.05 0.01 0.02 17 1 0.08 -0.02 -0.15 0.12 -0.07 -0.10 0.04 -0.01 0.06 18 1 -0.01 -0.07 -0.08 -0.02 -0.11 -0.00 0.15 -0.00 -0.00 19 6 -0.06 -0.01 0.18 -0.05 -0.02 -0.09 -0.06 -0.06 -0.08 20 1 0.01 -0.16 0.35 -0.11 0.06 -0.19 -0.08 0.14 -0.28 21 1 -0.19 0.17 0.29 -0.03 -0.14 -0.15 -0.06 -0.33 -0.21 22 6 -0.02 0.03 -0.06 -0.06 0.05 -0.00 -0.07 0.03 -0.02 23 1 -0.10 0.04 -0.17 -0.07 0.07 0.01 -0.10 0.05 -0.03 24 1 0.16 0.06 -0.10 -0.11 0.07 0.01 -0.08 0.06 -0.01 25 6 -0.11 0.02 -0.08 0.02 0.06 0.02 -0.01 0.04 -0.00 26 1 -0.30 -0.05 -0.02 0.09 0.07 -0.01 0.01 0.02 -0.01 27 1 -0.12 0.05 -0.27 0.03 0.08 0.09 -0.00 0.08 0.01 28 6 0.05 0.05 0.10 -0.00 0.02 -0.05 0.04 0.01 -0.01 29 1 0.08 0.27 0.16 0.07 -0.15 -0.17 0.06 0.02 -0.02 30 1 0.18 -0.07 0.24 -0.16 0.11 -0.16 0.07 0.02 -0.02 7 8 9 A A A Frequencies -- 240.5243 260.9324 287.2226 Red. masses -- 2.3526 2.4863 1.2898 Frc consts -- 0.0802 0.0997 0.0627 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.05 -0.12 -0.10 -0.07 -0.10 0.02 0.02 0.02 2 6 0.06 0.02 0.06 0.07 -0.05 0.06 -0.01 0.01 -0.08 3 6 -0.01 0.05 0.10 0.02 0.01 -0.08 -0.01 -0.02 0.01 4 6 -0.02 0.08 0.16 -0.05 0.02 0.09 0.02 -0.04 -0.05 5 1 0.11 0.12 0.19 0.04 0.09 0.18 0.33 0.42 0.71 6 1 0.17 -0.01 0.28 0.18 -0.11 0.38 0.04 -0.03 0.09 7 6 -0.02 -0.04 -0.11 0.07 0.02 0.05 0.02 0.01 -0.01 8 1 -0.13 -0.27 -0.14 0.03 0.12 0.08 0.10 0.01 -0.02 9 1 -0.00 0.06 -0.33 0.07 -0.02 0.12 -0.00 0.00 0.03 10 6 -0.03 -0.01 0.08 0.12 0.02 -0.10 -0.01 -0.01 0.04 11 1 0.05 -0.04 0.21 0.01 0.04 -0.28 0.03 -0.02 0.11 12 1 -0.19 0.04 0.12 0.33 0.05 -0.15 -0.09 -0.03 0.06 13 6 0.01 0.00 0.00 0.09 -0.03 0.06 -0.02 0.03 -0.03 14 1 -0.02 -0.01 0.04 0.09 -0.01 0.18 -0.02 0.02 -0.13 15 1 0.12 0.03 -0.02 0.11 -0.16 0.04 -0.07 0.12 -0.01 16 6 -0.06 -0.02 -0.13 0.05 0.03 0.04 0.02 -0.00 0.02 17 1 -0.10 0.10 -0.35 0.09 -0.02 0.10 0.02 -0.02 0.06 18 1 -0.14 -0.28 -0.15 0.02 0.14 0.06 0.07 0.03 0.01 19 6 0.06 0.03 -0.00 -0.05 0.00 -0.07 -0.00 -0.02 -0.01 20 1 0.09 0.16 -0.11 -0.10 0.14 -0.22 -0.05 -0.04 -0.01 21 1 0.10 -0.10 -0.07 0.01 -0.17 -0.17 0.04 -0.01 -0.01 22 6 0.04 -0.03 0.02 -0.09 -0.01 0.04 -0.02 -0.03 0.06 23 1 0.08 -0.03 0.07 -0.04 -0.00 0.13 0.01 -0.01 0.16 24 1 0.02 -0.08 0.02 -0.17 -0.07 0.05 -0.08 -0.13 0.05 25 6 0.00 -0.01 -0.02 -0.10 0.02 -0.01 -0.04 0.02 -0.03 26 1 -0.02 0.01 -0.01 -0.16 0.04 0.01 -0.11 0.05 0.00 27 1 -0.00 -0.04 -0.05 -0.11 0.03 -0.07 -0.04 0.03 -0.11 28 6 -0.00 0.00 -0.02 -0.05 0.01 -0.00 0.01 0.00 -0.01 29 1 -0.04 0.07 0.04 -0.07 0.09 0.04 0.05 0.00 -0.05 30 1 0.08 -0.03 0.03 0.05 -0.02 0.03 -0.02 0.01 -0.02 10 11 12 A A A Frequencies -- 318.4553 347.0550 401.8544 Red. masses -- 1.6457 3.1075 1.7220 Frc consts -- 0.0983 0.2205 0.1638 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.04 0.04 0.06 0.00 0.04 -0.01 -0.00 -0.01 2 6 -0.01 0.01 0.03 -0.09 0.01 -0.08 -0.00 0.06 -0.02 3 6 0.01 0.00 0.03 0.01 0.00 -0.18 -0.03 -0.01 0.17 4 6 0.03 0.02 -0.06 -0.03 0.02 0.18 0.03 -0.02 -0.05 5 1 -0.14 -0.17 -0.34 0.21 0.04 0.19 0.06 0.14 0.20 6 1 -0.09 0.07 -0.24 -0.15 -0.06 -0.00 -0.13 0.19 -0.51 7 6 -0.02 -0.01 -0.00 -0.05 0.09 0.08 0.04 0.03 0.04 8 1 -0.06 -0.04 -0.00 0.06 0.34 0.11 0.08 0.16 0.05 9 1 -0.01 0.00 -0.04 -0.03 -0.05 0.32 0.05 -0.03 0.14 10 6 -0.01 -0.00 0.00 -0.11 0.01 -0.08 0.05 0.02 -0.07 11 1 -0.01 0.00 0.01 -0.17 0.01 -0.19 -0.04 0.02 -0.22 12 1 -0.02 0.00 0.00 0.03 0.03 -0.11 0.23 0.05 -0.11 13 6 -0.00 -0.01 -0.00 -0.06 -0.09 0.06 0.04 -0.03 0.06 14 1 0.00 -0.01 0.00 -0.00 -0.02 0.27 0.05 -0.01 0.21 15 1 0.00 -0.01 -0.00 0.03 -0.29 0.03 0.14 -0.16 0.02 16 6 -0.00 -0.01 -0.00 -0.11 -0.03 -0.04 -0.04 -0.05 -0.07 17 1 -0.01 0.01 -0.02 -0.12 -0.00 -0.09 -0.06 0.08 -0.34 18 1 -0.00 -0.03 -0.01 -0.23 -0.03 -0.01 -0.14 -0.34 -0.09 19 6 0.04 0.01 -0.07 0.09 -0.03 0.03 -0.02 0.01 0.01 20 1 -0.03 0.08 -0.16 0.14 0.09 -0.06 -0.04 -0.05 0.05 21 1 0.18 -0.06 -0.13 0.11 -0.14 -0.03 -0.04 0.06 0.03 22 6 -0.00 -0.07 0.11 0.10 -0.04 0.02 -0.02 0.01 -0.00 23 1 0.11 -0.06 0.34 0.09 -0.01 0.08 -0.02 0.00 -0.02 24 1 -0.16 -0.30 0.11 0.11 -0.11 0.01 -0.02 0.03 -0.00 25 6 -0.09 0.02 -0.08 0.08 0.01 -0.06 -0.02 -0.00 0.01 26 1 -0.35 0.05 0.02 0.03 0.04 -0.03 -0.01 -0.01 0.01 27 1 -0.11 0.03 -0.34 0.07 -0.01 -0.10 -0.02 0.00 0.02 28 6 0.05 0.03 0.05 0.08 0.04 -0.01 -0.02 -0.02 -0.01 29 1 0.10 0.21 0.08 0.10 0.09 -0.01 -0.01 -0.06 -0.02 30 1 0.10 -0.07 0.17 0.07 0.01 0.04 -0.03 0.00 -0.04 13 14 15 A A A Frequencies -- 429.4147 451.7486 489.9331 Red. masses -- 1.8189 3.2593 2.7005 Frc consts -- 0.1976 0.3919 0.3819 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.00 0.07 0.07 -0.06 0.08 -0.01 -0.13 0.02 2 6 0.05 0.02 -0.07 0.04 0.11 0.20 0.03 0.08 0.03 3 6 -0.01 0.04 0.05 -0.00 0.15 -0.12 0.11 0.04 -0.02 4 6 -0.00 -0.04 -0.06 -0.01 -0.10 0.01 0.12 -0.06 -0.05 5 1 -0.04 -0.18 -0.23 0.20 -0.01 0.25 -0.06 -0.08 0.03 6 1 0.32 -0.14 0.70 -0.06 0.29 -0.38 0.02 0.02 0.16 7 6 0.07 0.07 -0.04 0.01 -0.05 -0.00 -0.00 0.08 -0.01 8 1 0.14 0.12 -0.03 -0.19 -0.24 -0.01 0.00 0.16 0.00 9 1 0.07 0.03 0.04 0.11 0.01 -0.25 0.10 -0.00 0.04 10 6 0.01 0.03 -0.01 0.03 -0.05 0.00 -0.13 -0.02 -0.00 11 1 -0.01 -0.07 -0.06 0.02 -0.03 -0.01 -0.03 -0.04 0.15 12 1 0.04 0.07 -0.01 0.03 -0.06 -0.00 -0.28 -0.02 0.04 13 6 -0.07 0.04 0.06 -0.01 -0.00 -0.01 -0.02 -0.08 -0.02 14 1 -0.08 0.03 0.06 -0.11 -0.06 0.09 0.05 -0.02 0.10 15 1 -0.05 0.02 0.05 0.09 -0.04 -0.04 0.02 -0.19 -0.04 16 6 -0.09 0.01 -0.01 -0.05 0.19 -0.07 0.02 -0.02 -0.01 17 1 -0.11 0.09 -0.18 -0.10 0.20 -0.03 -0.08 0.03 0.01 18 1 -0.18 -0.16 -0.02 -0.09 0.23 -0.06 0.03 -0.04 -0.01 19 6 -0.05 -0.04 -0.01 -0.07 -0.14 0.01 0.05 -0.01 -0.03 20 1 -0.07 -0.09 0.03 -0.11 -0.16 0.02 -0.12 0.04 -0.15 21 1 -0.07 -0.00 0.01 -0.13 -0.14 0.02 0.09 -0.14 -0.10 22 6 -0.06 -0.03 -0.01 -0.08 -0.03 -0.02 0.05 0.14 0.03 23 1 -0.07 -0.02 0.03 -0.15 0.02 -0.00 0.00 0.07 -0.23 24 1 -0.08 -0.06 -0.01 -0.06 -0.03 -0.02 0.16 0.35 0.03 25 6 0.02 -0.02 -0.01 0.03 0.01 -0.02 -0.14 0.04 0.09 26 1 0.02 -0.05 -0.02 0.06 -0.02 -0.03 -0.35 0.09 0.17 27 1 0.02 0.05 0.01 0.04 0.08 0.02 -0.16 0.01 -0.18 28 6 0.07 -0.03 0.01 0.08 -0.02 -0.01 -0.03 -0.08 0.00 29 1 0.09 -0.02 -0.01 0.13 -0.03 -0.06 0.02 -0.23 -0.09 30 1 0.04 -0.04 0.02 0.05 -0.00 -0.03 -0.04 0.07 -0.18 16 17 18 A A A Frequencies -- 508.7873 521.6165 583.1663 Red. masses -- 2.5781 3.5566 2.9077 Frc consts -- 0.3932 0.5702 0.5826 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.01 -0.10 -0.05 0.08 -0.12 0.01 0.03 2 6 -0.12 0.11 -0.07 -0.08 -0.02 -0.06 0.13 0.02 0.08 3 6 -0.04 0.06 0.12 -0.10 0.02 0.06 0.05 -0.01 0.03 4 6 -0.02 0.01 -0.01 -0.06 -0.11 -0.07 -0.02 -0.05 -0.03 5 1 -0.02 -0.02 -0.07 -0.06 -0.15 -0.00 -0.07 -0.02 0.02 6 1 0.10 0.02 0.47 0.10 -0.04 0.23 0.02 0.05 -0.13 7 6 -0.07 -0.04 0.04 -0.02 -0.10 0.02 0.08 0.13 -0.06 8 1 0.03 0.05 0.05 0.01 -0.18 0.00 0.05 0.26 -0.02 9 1 0.01 -0.12 0.13 -0.09 -0.03 -0.04 0.15 0.03 0.06 10 6 -0.05 -0.08 -0.02 0.11 -0.02 -0.00 -0.10 0.03 -0.01 11 1 0.01 0.08 0.12 0.00 0.03 -0.18 0.06 -0.08 0.24 12 1 -0.15 -0.15 0.00 0.30 -0.02 -0.05 -0.36 0.04 0.06 13 6 0.13 -0.14 -0.09 0.01 0.06 0.02 -0.00 -0.05 -0.02 14 1 0.11 -0.11 0.24 -0.09 -0.02 -0.02 0.10 0.03 0.07 15 1 0.32 -0.36 -0.14 0.02 0.12 0.03 0.00 -0.17 -0.03 16 6 0.11 0.09 -0.06 -0.03 0.08 -0.02 0.03 -0.08 0.03 17 1 0.03 0.06 0.14 0.01 0.08 -0.09 -0.00 -0.08 0.07 18 1 0.26 0.19 -0.07 -0.07 0.01 -0.02 0.08 -0.07 0.02 19 6 -0.02 0.00 0.00 0.12 -0.18 -0.01 -0.00 -0.14 0.00 20 1 0.02 -0.03 0.05 0.00 -0.12 -0.11 0.01 -0.18 0.04 21 1 -0.04 0.06 0.03 0.22 -0.24 -0.06 -0.03 -0.09 0.03 22 6 -0.03 -0.04 -0.01 0.19 0.06 0.04 -0.00 -0.06 -0.02 23 1 -0.01 -0.02 0.07 0.02 0.12 -0.11 -0.07 0.05 0.15 24 1 -0.07 -0.10 -0.01 0.34 0.15 0.01 -0.03 -0.21 -0.04 25 6 0.03 -0.01 -0.02 0.01 0.11 -0.02 0.06 0.05 -0.08 26 1 0.09 -0.03 -0.05 -0.10 0.22 0.03 0.30 0.08 -0.17 27 1 0.04 0.01 0.06 -0.02 -0.10 -0.16 0.07 -0.07 0.20 28 6 0.01 0.02 0.00 -0.09 0.14 0.01 -0.12 0.16 0.00 29 1 0.00 0.04 0.02 -0.05 0.13 -0.03 -0.12 0.32 0.06 30 1 -0.00 -0.02 0.04 -0.07 0.17 -0.03 -0.04 0.05 0.14 19 20 21 A A A Frequencies -- 693.0757 760.9914 838.8771 Red. masses -- 2.0942 2.6262 3.3023 Frc consts -- 0.5927 0.8961 1.3692 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 0.02 0.07 0.21 -0.12 -0.07 -0.06 0.05 2 6 -0.08 0.16 -0.03 -0.01 0.10 0.02 -0.06 0.08 0.07 3 6 0.13 0.04 -0.06 0.00 0.01 -0.02 -0.11 -0.01 -0.02 4 6 0.08 -0.01 0.01 -0.08 0.04 -0.00 -0.12 -0.01 -0.01 5 1 -0.05 -0.03 0.02 0.07 0.17 -0.16 -0.05 -0.07 0.07 6 1 -0.05 0.07 0.23 -0.01 0.08 0.08 -0.12 0.05 0.08 7 6 -0.06 -0.02 0.05 0.01 0.04 0.00 0.05 0.17 -0.02 8 1 -0.10 -0.26 0.01 -0.03 -0.06 -0.01 -0.06 -0.04 -0.05 9 1 0.03 0.06 -0.20 0.08 0.06 -0.11 0.01 0.30 -0.22 10 6 0.01 -0.04 0.03 0.01 -0.01 0.01 0.17 0.02 0.04 11 1 -0.16 0.05 -0.24 -0.02 0.01 -0.04 0.22 0.00 0.11 12 1 0.32 -0.04 -0.05 0.07 -0.01 -0.01 0.08 -0.01 0.06 13 6 -0.00 -0.03 0.03 0.03 -0.04 -0.01 0.04 -0.14 -0.09 14 1 0.04 -0.05 -0.33 0.08 -0.03 -0.18 0.01 -0.17 -0.20 15 1 -0.21 0.23 0.10 -0.09 0.07 0.03 0.00 -0.02 -0.07 16 6 0.06 -0.10 0.04 0.04 -0.10 0.04 -0.09 -0.12 0.03 17 1 -0.03 0.05 -0.19 0.01 -0.06 -0.03 -0.13 -0.20 0.26 18 1 -0.09 -0.31 0.04 -0.01 -0.14 0.04 0.01 0.09 0.04 19 6 0.01 0.02 -0.01 -0.06 -0.16 0.05 -0.04 0.07 -0.04 20 1 0.01 -0.03 0.04 -0.10 -0.01 -0.12 0.02 -0.04 0.08 21 1 -0.06 0.04 0.02 0.11 -0.28 -0.04 -0.10 0.19 0.03 22 6 -0.04 -0.00 -0.03 -0.00 -0.06 0.05 0.08 0.06 0.00 23 1 0.03 0.02 0.14 -0.26 -0.06 -0.36 0.13 0.10 0.20 24 1 -0.13 -0.14 -0.02 0.29 0.29 0.03 -0.09 -0.07 0.03 25 6 -0.00 0.02 -0.03 -0.01 -0.06 0.07 0.09 0.01 -0.04 26 1 0.18 -0.00 -0.10 -0.27 0.00 0.17 -0.15 -0.02 0.05 27 1 0.01 -0.01 0.18 -0.02 -0.00 -0.23 0.08 -0.00 -0.30 28 6 -0.05 0.03 0.00 0.03 0.03 -0.02 0.06 -0.06 0.03 29 1 -0.02 0.12 0.01 -0.10 -0.06 0.04 0.07 -0.23 -0.03 30 1 0.00 -0.02 0.06 -0.05 0.04 -0.03 -0.05 0.04 -0.09 22 23 24 A A A Frequencies -- 871.4334 876.8849 894.9456 Red. masses -- 1.8129 2.3751 1.5071 Frc consts -- 0.8111 1.0760 0.7112 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 0.01 0.04 -0.03 -0.04 -0.00 -0.00 0.00 2 6 -0.03 -0.03 -0.01 -0.01 -0.01 -0.01 -0.04 -0.03 0.03 3 6 0.02 -0.02 0.02 0.01 -0.01 0.01 -0.01 0.05 -0.02 4 6 0.07 -0.01 -0.02 0.01 0.01 0.03 0.00 0.01 0.00 5 1 0.07 -0.02 -0.01 0.14 -0.08 -0.03 0.00 -0.00 0.01 6 1 -0.12 -0.09 -0.00 -0.05 -0.04 -0.00 -0.01 0.01 -0.02 7 6 -0.01 0.08 0.00 -0.00 0.04 0.01 -0.06 -0.02 -0.07 8 1 -0.03 -0.04 -0.02 -0.02 -0.04 -0.01 0.02 0.39 -0.00 9 1 -0.13 0.19 -0.07 -0.05 0.09 -0.06 -0.08 -0.19 0.30 10 6 0.11 0.02 0.04 0.04 0.01 0.02 0.08 -0.03 -0.05 11 1 0.13 0.03 0.06 0.03 0.00 -0.00 0.26 0.02 0.27 12 1 0.07 -0.02 0.04 0.05 -0.01 0.01 -0.28 0.09 0.05 13 6 -0.02 -0.07 -0.06 -0.02 -0.03 -0.02 0.08 -0.04 0.01 14 1 -0.11 -0.13 0.01 -0.04 -0.04 0.02 -0.01 -0.15 -0.31 15 1 0.06 -0.07 -0.07 0.03 -0.03 -0.03 -0.21 0.15 0.09 16 6 -0.09 0.02 -0.01 -0.03 0.00 -0.01 -0.00 0.05 0.09 17 1 -0.16 -0.00 0.15 -0.05 -0.02 0.08 -0.04 0.21 -0.26 18 1 0.02 0.12 -0.02 0.02 0.07 -0.01 -0.27 -0.24 0.10 19 6 0.03 0.02 0.06 0.10 -0.04 -0.08 0.01 -0.00 0.00 20 1 -0.07 0.18 -0.14 0.35 -0.24 0.22 0.02 0.00 0.00 21 1 0.17 -0.18 -0.07 -0.09 0.26 0.11 0.01 -0.00 0.00 22 6 -0.04 -0.02 0.02 -0.05 -0.13 -0.11 -0.01 -0.01 -0.01 23 1 -0.06 -0.11 -0.21 0.09 -0.20 -0.04 -0.01 -0.02 -0.02 24 1 0.18 0.09 -0.01 -0.21 -0.11 -0.06 -0.01 -0.01 -0.01 25 6 -0.09 -0.02 0.00 -0.11 0.03 0.16 -0.01 0.01 0.01 26 1 0.28 0.08 -0.13 -0.15 -0.08 0.17 0.01 -0.00 0.00 27 1 -0.07 -0.02 0.39 -0.11 0.07 0.09 -0.01 0.03 0.03 28 6 -0.04 0.01 -0.07 0.02 0.16 0.03 0.01 0.00 -0.00 29 1 0.00 0.36 0.03 0.04 -0.18 -0.11 0.02 -0.01 -0.01 30 1 0.16 -0.18 0.17 -0.07 0.41 -0.28 0.01 0.02 -0.02 25 26 27 A A A Frequencies -- 921.3657 931.0642 953.3383 Red. masses -- 2.6816 2.7897 2.5098 Frc consts -- 1.3413 1.4249 1.3440 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.06 -0.06 0.09 0.04 -0.07 0.10 -0.01 -0.02 2 6 0.05 -0.10 -0.08 -0.09 -0.02 0.04 0.08 0.01 -0.04 3 6 0.13 0.03 0.05 0.06 -0.08 0.01 0.01 0.05 -0.02 4 6 0.13 0.05 0.04 0.03 -0.07 0.05 -0.01 -0.06 0.03 5 1 -0.20 0.18 -0.06 0.19 -0.04 -0.10 0.27 -0.14 -0.04 6 1 -0.02 -0.15 -0.09 -0.27 -0.14 0.06 0.23 0.10 -0.04 7 6 -0.09 0.01 0.05 0.01 0.11 -0.06 -0.02 -0.10 0.07 8 1 -0.06 -0.07 0.03 -0.01 0.10 -0.05 -0.03 -0.13 0.06 9 1 -0.27 0.13 0.03 0.01 0.11 -0.04 -0.03 -0.06 0.01 10 6 0.06 0.06 0.04 0.06 -0.11 0.00 -0.03 0.12 -0.01 11 1 0.03 0.17 0.02 0.09 -0.32 0.01 0.00 0.34 0.08 12 1 0.08 -0.01 0.03 0.01 -0.06 0.02 -0.08 0.01 -0.01 13 6 -0.03 -0.07 -0.06 -0.09 0.01 0.07 0.07 -0.02 -0.08 14 1 -0.10 -0.11 0.02 -0.26 -0.11 0.10 0.17 0.06 -0.04 15 1 0.03 -0.08 -0.07 -0.05 0.00 0.06 0.00 -0.08 -0.08 16 6 -0.08 0.07 0.01 0.09 0.11 -0.06 -0.10 -0.03 0.08 17 1 -0.26 0.16 0.07 0.12 0.13 -0.16 -0.22 0.06 0.05 18 1 0.01 0.03 -0.02 0.05 -0.00 -0.07 -0.12 -0.07 0.07 19 6 -0.01 -0.13 0.02 -0.09 0.02 -0.03 -0.09 0.03 -0.06 20 1 -0.03 -0.14 0.02 -0.16 -0.10 0.05 -0.16 -0.15 0.09 21 1 -0.12 -0.14 0.03 -0.24 0.05 0.01 -0.25 0.14 0.03 22 6 -0.05 0.05 -0.02 0.08 0.07 0.02 0.10 0.05 0.04 23 1 -0.17 0.22 0.21 0.19 0.07 0.20 0.23 -0.02 0.10 24 1 -0.14 -0.09 -0.02 -0.15 -0.03 0.07 -0.12 0.04 0.09 25 6 0.09 0.03 -0.06 0.02 -0.10 0.00 -0.01 -0.11 0.03 26 1 -0.15 -0.10 0.02 -0.09 -0.08 0.05 -0.04 0.00 0.06 27 1 0.07 0.08 -0.26 -0.01 -0.33 -0.13 -0.04 -0.37 -0.04 28 6 -0.03 -0.05 0.09 -0.10 0.07 0.01 -0.07 0.08 -0.05 29 1 -0.09 -0.29 0.04 -0.17 0.03 0.05 -0.10 0.20 0.03 30 1 -0.22 0.05 -0.04 -0.13 0.03 0.06 0.04 -0.03 0.08 28 29 30 A A A Frequencies -- 979.6482 989.9865 1036.4448 Red. masses -- 1.6261 1.4894 2.7344 Frc consts -- 0.9194 0.8600 1.7306 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.03 0.01 -0.01 -0.00 0.13 0.06 -0.08 2 6 -0.00 0.01 0.00 0.06 -0.00 0.01 -0.10 0.05 0.06 3 6 -0.00 -0.00 -0.01 -0.01 0.03 0.03 -0.04 -0.01 -0.02 4 6 0.02 -0.04 -0.05 0.00 -0.01 -0.01 0.01 -0.02 0.03 5 1 0.07 -0.07 -0.01 0.05 -0.04 0.00 0.13 0.02 -0.13 6 1 0.01 0.02 0.01 0.10 0.05 -0.06 -0.08 0.05 0.12 7 6 0.01 -0.02 0.01 -0.06 0.01 -0.07 0.07 -0.06 -0.05 8 1 -0.00 -0.04 0.01 0.12 0.28 -0.04 0.10 0.08 -0.03 9 1 0.02 -0.01 -0.02 -0.04 -0.15 0.23 0.21 -0.19 0.04 10 6 -0.00 0.01 -0.01 -0.04 -0.01 0.08 -0.00 0.00 -0.03 11 1 0.02 0.03 0.03 -0.23 0.00 -0.24 0.04 -0.05 0.02 12 1 -0.04 -0.03 -0.01 0.29 0.31 0.03 -0.05 0.09 -0.01 13 6 0.01 0.01 -0.01 0.03 -0.08 0.05 0.06 0.07 -0.00 14 1 0.03 0.03 0.03 -0.02 -0.16 -0.33 0.13 0.12 -0.01 15 1 0.00 -0.05 -0.02 0.07 0.39 0.08 0.14 0.10 -0.02 16 6 -0.01 -0.00 0.02 -0.01 -0.01 -0.09 -0.10 -0.07 -0.01 17 1 -0.02 0.01 -0.01 -0.07 -0.10 0.24 -0.03 -0.20 0.20 18 1 -0.02 -0.03 0.02 0.09 0.28 -0.06 -0.03 0.18 0.02 19 6 -0.05 0.08 0.11 -0.02 0.01 0.01 0.14 -0.09 0.03 20 1 -0.17 0.40 -0.25 -0.05 0.02 -0.02 0.13 -0.07 0.01 21 1 0.13 -0.33 -0.13 -0.02 -0.02 -0.01 0.05 -0.12 0.03 22 6 0.01 -0.03 -0.03 0.01 0.00 0.01 -0.04 0.14 -0.05 23 1 0.02 -0.01 0.05 0.03 -0.00 0.01 0.01 0.26 0.34 24 1 0.15 -0.22 -0.09 0.01 -0.01 0.00 -0.18 -0.22 -0.06 25 6 0.01 -0.05 -0.04 -0.00 -0.02 -0.00 -0.08 0.03 -0.03 26 1 0.05 -0.29 -0.07 0.00 -0.03 -0.00 0.11 -0.19 -0.12 27 1 0.01 -0.03 0.05 -0.00 -0.06 0.00 -0.06 0.03 0.22 28 6 0.02 0.11 0.09 -0.00 0.03 0.00 -0.08 -0.08 0.07 29 1 0.09 -0.32 -0.12 0.01 -0.00 -0.02 -0.13 -0.13 0.10 30 1 -0.30 0.33 -0.18 -0.03 0.04 -0.01 -0.14 -0.09 0.08 31 32 33 A A A Frequencies -- 1081.1345 1105.1668 1111.1772 Red. masses -- 2.5377 2.2128 2.3739 Frc consts -- 1.7477 1.5924 1.7269 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.04 -0.03 -0.03 0.06 -0.01 0.02 -0.03 0.00 2 6 0.13 -0.03 -0.05 -0.01 -0.04 0.00 0.03 -0.09 -0.02 3 6 -0.10 0.03 -0.01 0.03 -0.02 0.01 -0.05 0.00 0.02 4 6 -0.13 -0.04 -0.01 0.00 -0.01 0.01 -0.03 0.00 -0.01 5 1 0.11 -0.01 -0.04 -0.26 0.22 -0.02 0.17 -0.13 0.02 6 1 0.29 0.11 -0.13 -0.18 -0.15 0.01 -0.18 -0.20 -0.07 7 6 -0.05 0.06 0.08 0.03 0.05 -0.01 0.04 0.13 0.02 8 1 -0.15 -0.11 0.05 0.07 -0.06 -0.04 -0.01 -0.18 -0.04 9 1 -0.19 0.22 -0.09 0.11 0.03 -0.08 0.09 0.20 -0.21 10 6 -0.01 0.03 0.02 -0.07 -0.05 0.01 -0.13 -0.11 0.01 11 1 -0.02 0.10 0.02 -0.14 -0.03 -0.11 -0.24 -0.07 -0.17 12 1 -0.01 -0.05 0.01 0.10 -0.09 -0.04 0.13 -0.26 -0.07 13 6 -0.06 -0.11 0.02 0.09 0.02 -0.03 0.16 -0.00 -0.03 14 1 -0.10 -0.16 -0.11 0.15 0.05 -0.07 0.29 0.07 -0.21 15 1 -0.30 -0.11 0.07 0.11 0.10 -0.02 0.04 0.14 0.01 16 6 0.15 0.04 -0.01 -0.05 0.05 0.04 -0.04 0.08 0.07 17 1 0.21 0.08 -0.23 -0.15 0.14 -0.01 -0.07 0.18 -0.11 18 1 -0.04 -0.15 -0.01 -0.09 -0.02 0.04 -0.25 -0.04 0.10 19 6 0.06 -0.02 0.02 -0.12 -0.03 0.00 0.08 0.02 -0.00 20 1 0.01 -0.02 -0.01 -0.20 -0.02 -0.04 0.11 -0.01 0.03 21 1 0.10 -0.03 0.01 -0.23 -0.14 -0.03 0.17 0.11 0.02 22 6 0.04 0.08 -0.03 0.16 -0.05 -0.07 -0.09 0.04 0.04 23 1 0.15 0.11 0.20 0.37 -0.12 0.09 -0.20 0.08 -0.04 24 1 0.00 -0.22 -0.07 0.11 -0.31 -0.09 -0.05 0.16 0.05 25 6 -0.10 0.03 -0.01 -0.09 0.10 0.05 0.03 -0.06 -0.04 26 1 0.16 -0.14 -0.12 0.11 0.07 -0.02 -0.02 -0.06 -0.02 27 1 -0.08 0.05 0.29 -0.07 0.12 0.23 0.03 -0.06 -0.07 28 6 0.01 -0.07 0.04 0.05 -0.07 0.00 -0.02 0.03 0.01 29 1 0.02 -0.09 0.02 0.06 -0.02 0.01 -0.00 -0.01 -0.02 30 1 -0.01 -0.04 0.00 0.20 0.01 -0.09 -0.13 -0.01 0.05 34 35 36 A A A Frequencies -- 1128.3287 1141.8973 1151.7834 Red. masses -- 2.3706 2.4408 1.7077 Frc consts -- 1.7782 1.8751 1.3348 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 -0.02 0.09 -0.02 -0.02 -0.04 0.04 0.05 2 6 -0.06 -0.01 0.03 0.09 0.04 -0.03 0.01 -0.01 0.01 3 6 -0.00 -0.07 0.01 -0.00 0.02 -0.01 -0.02 0.01 -0.00 4 6 -0.00 -0.07 0.01 -0.01 -0.06 -0.01 0.00 -0.06 -0.03 5 1 0.14 -0.07 -0.03 0.26 -0.14 -0.04 0.01 -0.02 0.02 6 1 -0.15 -0.08 0.05 0.24 0.14 -0.06 0.02 0.01 -0.01 7 6 0.13 -0.05 -0.00 -0.12 0.05 0.02 -0.00 0.01 -0.01 8 1 0.15 -0.14 -0.02 -0.19 0.12 0.03 0.07 -0.01 -0.02 9 1 0.29 -0.09 -0.10 -0.24 0.09 0.07 -0.03 0.01 0.01 10 6 -0.05 0.14 0.01 0.04 -0.12 -0.01 -0.01 -0.00 0.02 11 1 -0.08 0.30 0.00 0.05 -0.20 0.00 -0.04 0.02 -0.04 12 1 -0.00 0.24 0.01 -0.01 -0.20 -0.01 0.06 -0.03 -0.00 13 6 -0.02 -0.12 -0.00 0.03 0.09 0.00 -0.00 -0.01 -0.02 14 1 -0.07 -0.17 -0.19 0.04 0.10 0.10 -0.00 -0.00 0.02 15 1 -0.23 0.00 0.05 0.17 0.04 -0.03 0.02 -0.03 -0.02 16 6 0.02 0.09 -0.02 -0.04 -0.05 0.02 0.01 0.01 0.01 17 1 -0.06 0.16 -0.08 0.03 -0.10 0.05 0.01 0.03 -0.04 18 1 -0.12 0.01 -0.00 0.02 0.01 0.01 0.01 -0.06 -0.00 19 6 -0.00 0.07 -0.00 -0.03 0.06 0.00 0.05 0.02 0.10 20 1 0.11 0.12 -0.01 0.09 0.14 -0.03 0.20 0.30 -0.11 21 1 0.02 0.03 -0.03 -0.04 -0.02 -0.03 -0.11 -0.33 -0.04 22 6 -0.01 -0.09 -0.02 0.02 -0.10 -0.04 -0.04 0.03 -0.10 23 1 -0.02 -0.13 -0.14 0.03 -0.13 -0.10 0.09 0.07 0.20 24 1 0.07 0.04 -0.02 0.07 -0.03 -0.04 -0.31 -0.11 -0.05 25 6 0.06 0.11 -0.00 0.06 0.14 0.01 0.05 -0.03 0.10 26 1 -0.09 0.22 0.06 -0.10 0.25 0.08 -0.24 -0.15 0.19 27 1 0.07 0.25 -0.15 0.06 0.26 -0.15 0.03 -0.00 -0.24 28 6 -0.09 -0.04 0.04 -0.13 -0.06 0.06 -0.01 0.01 -0.11 29 1 -0.21 -0.05 0.14 -0.28 -0.06 0.18 -0.29 0.15 0.16 30 1 -0.16 -0.12 0.14 -0.17 -0.15 0.17 0.41 -0.03 -0.07 37 38 39 A A A Frequencies -- 1166.0046 1238.5722 1264.6101 Red. masses -- 1.6804 2.1195 1.1456 Frc consts -- 1.3460 1.9157 1.0794 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 -0.01 0.06 -0.07 0.01 -0.01 0.02 -0.03 2 6 -0.02 -0.02 0.06 -0.07 -0.07 0.03 0.03 0.03 0.01 3 6 -0.00 0.04 -0.04 -0.08 0.15 0.01 0.00 -0.05 -0.00 4 6 -0.05 -0.01 0.00 0.09 0.12 -0.02 -0.01 -0.04 -0.01 5 1 0.09 -0.05 -0.01 0.06 -0.05 0.03 -0.18 0.14 -0.03 6 1 -0.01 0.03 -0.02 -0.03 -0.02 -0.04 0.05 0.04 0.01 7 6 -0.01 -0.01 -0.10 0.05 0.00 -0.03 -0.02 0.01 -0.01 8 1 0.44 0.08 -0.13 0.33 -0.14 -0.08 0.07 0.01 -0.02 9 1 -0.15 -0.07 0.20 -0.30 0.16 0.06 0.04 -0.04 0.01 10 6 0.01 0.01 0.11 -0.01 0.03 0.00 0.00 -0.01 0.01 11 1 -0.18 0.07 -0.19 0.00 -0.13 -0.02 -0.03 0.16 0.00 12 1 0.32 -0.07 0.02 0.01 -0.24 -0.04 0.03 -0.09 -0.01 13 6 -0.05 0.01 -0.10 -0.02 -0.03 0.02 0.01 0.01 -0.01 14 1 -0.06 0.05 0.25 0.34 0.20 -0.10 -0.09 -0.05 0.03 15 1 0.20 -0.19 -0.17 -0.30 -0.18 0.07 -0.03 -0.04 -0.01 16 6 0.04 -0.01 0.09 0.07 -0.05 -0.05 -0.02 0.01 0.01 17 1 -0.11 0.17 -0.13 0.10 -0.10 0.01 0.11 -0.05 -0.04 18 1 0.23 -0.39 -0.02 -0.19 0.15 0.05 -0.09 0.03 0.03 19 6 0.02 0.01 -0.02 -0.07 -0.05 0.02 0.02 -0.00 0.03 20 1 -0.00 -0.03 0.02 0.07 0.07 -0.03 0.33 0.18 -0.01 21 1 0.07 0.08 0.01 -0.20 -0.15 -0.01 -0.27 -0.19 -0.01 22 6 -0.00 0.00 0.01 0.03 -0.03 -0.03 0.00 0.00 -0.00 23 1 -0.01 -0.00 -0.02 -0.06 0.05 0.03 0.11 -0.07 -0.03 24 1 0.05 0.01 0.00 -0.09 0.01 0.01 -0.31 0.22 0.10 25 6 -0.01 0.01 -0.02 0.01 0.03 0.02 -0.01 -0.01 -0.01 26 1 0.03 -0.00 -0.03 -0.01 0.20 0.04 0.07 0.36 -0.00 27 1 -0.00 0.04 0.04 -0.02 -0.21 -0.05 -0.02 -0.17 0.01 28 6 -0.00 -0.01 0.02 -0.05 -0.01 0.02 0.03 -0.00 0.03 29 1 0.01 -0.04 0.00 0.08 0.06 -0.05 0.34 0.07 -0.19 30 1 -0.08 -0.01 0.03 -0.02 -0.02 0.03 -0.29 -0.07 0.11 40 41 42 A A A Frequencies -- 1267.8307 1277.1281 1311.5791 Red. masses -- 1.3052 1.3810 1.2492 Frc consts -- 1.2361 1.3271 1.2662 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.01 -0.06 0.05 -0.01 -0.02 -0.02 0.01 2 6 0.05 0.06 0.02 -0.01 0.01 0.03 0.02 -0.02 -0.02 3 6 0.02 -0.09 0.01 0.04 -0.00 0.02 -0.02 0.07 0.00 4 6 0.01 0.04 -0.00 -0.01 -0.10 0.03 0.02 0.08 -0.02 5 1 -0.02 0.00 0.01 -0.01 0.01 -0.03 0.28 -0.22 0.03 6 1 -0.02 0.01 0.03 0.06 0.06 0.01 -0.26 -0.21 0.00 7 6 -0.06 0.02 -0.04 -0.01 -0.01 -0.03 -0.01 0.02 0.00 8 1 0.29 -0.03 -0.08 0.27 -0.06 -0.07 -0.01 -0.02 -0.00 9 1 0.06 -0.09 0.04 -0.24 0.07 0.09 0.24 -0.10 -0.06 10 6 0.01 -0.03 0.02 0.01 0.01 -0.00 0.00 -0.02 -0.01 11 1 -0.04 0.45 0.03 0.02 -0.02 0.01 -0.01 0.31 0.04 12 1 0.06 -0.30 -0.03 0.00 -0.27 -0.03 -0.01 0.01 0.00 13 6 0.02 0.03 -0.01 -0.00 0.00 0.02 0.01 0.02 0.01 14 1 -0.16 -0.09 0.05 0.24 0.17 -0.05 -0.25 -0.16 0.06 15 1 -0.20 -0.15 0.02 -0.24 -0.13 0.06 0.03 0.01 -0.00 16 6 -0.03 0.02 -0.01 -0.00 -0.01 -0.05 -0.00 -0.03 0.01 17 1 0.30 -0.16 -0.07 -0.04 -0.03 0.07 0.22 -0.14 -0.05 18 1 -0.27 0.18 0.08 -0.24 0.22 0.05 0.09 -0.03 -0.01 19 6 -0.03 -0.01 -0.02 0.05 0.03 -0.01 0.00 -0.04 0.02 20 1 0.00 -0.02 0.01 -0.24 -0.14 0.02 -0.22 -0.09 -0.02 21 1 0.14 0.09 0.00 -0.01 0.02 0.00 -0.09 -0.10 0.01 22 6 0.01 -0.01 0.00 -0.02 0.03 0.02 0.01 0.03 -0.02 23 1 -0.19 0.14 0.05 0.28 -0.23 -0.10 0.27 -0.15 -0.02 24 1 0.15 -0.09 -0.04 0.00 0.03 0.02 -0.09 -0.02 0.00 25 6 -0.00 0.02 0.00 0.00 -0.04 -0.02 0.00 -0.02 0.02 26 1 -0.02 -0.13 -0.00 -0.01 -0.12 -0.02 -0.03 0.00 0.03 27 1 -0.01 -0.13 0.00 0.05 0.41 0.01 0.04 0.34 -0.01 28 6 -0.02 -0.01 -0.00 0.04 0.02 -0.03 0.01 0.01 -0.02 29 1 -0.10 -0.02 0.06 -0.09 -0.04 0.05 -0.01 0.02 -0.00 30 1 0.22 0.08 -0.11 -0.16 -0.05 0.08 -0.24 -0.14 0.16 43 44 45 A A A Frequencies -- 1369.2388 1377.4495 1391.8689 Red. masses -- 1.8832 1.3702 1.2922 Frc consts -- 2.0802 1.5317 1.4749 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.04 -0.01 -0.05 0.02 0.00 0.04 -0.02 -0.02 2 6 0.04 -0.04 -0.02 0.04 0.03 -0.00 0.01 -0.00 0.00 3 6 -0.01 0.18 0.01 0.06 -0.02 0.02 -0.00 0.02 -0.00 4 6 -0.02 -0.14 0.03 -0.07 0.01 -0.04 -0.03 -0.03 0.03 5 1 -0.22 0.19 -0.03 0.36 -0.26 0.02 -0.25 0.19 -0.01 6 1 -0.41 -0.34 0.00 -0.29 -0.20 0.03 -0.06 -0.05 0.00 7 6 -0.02 0.01 0.01 -0.04 -0.02 0.00 -0.01 0.00 -0.00 8 1 0.13 -0.10 -0.03 0.15 -0.06 -0.03 0.07 -0.04 -0.02 9 1 0.10 -0.06 -0.01 -0.01 -0.06 0.04 0.01 -0.01 0.00 10 6 0.01 -0.02 -0.04 0.03 0.00 -0.03 0.00 -0.01 -0.02 11 1 0.04 0.30 0.08 0.07 0.03 0.05 0.02 0.09 0.03 12 1 -0.08 -0.11 -0.03 -0.06 -0.11 -0.02 -0.03 -0.07 -0.01 13 6 -0.01 0.02 0.06 -0.02 0.00 0.05 0.00 0.00 0.02 14 1 -0.05 -0.03 -0.01 0.20 0.15 -0.04 0.01 0.01 -0.01 15 1 -0.02 0.04 0.06 -0.09 0.01 0.07 -0.02 0.03 0.03 16 6 -0.00 -0.06 -0.03 0.01 0.01 -0.04 -0.00 -0.01 -0.01 17 1 -0.01 -0.10 0.08 -0.34 0.15 0.14 -0.08 0.02 0.03 18 1 0.25 -0.06 -0.08 0.15 -0.02 -0.07 0.13 -0.03 -0.04 19 6 0.02 0.05 -0.02 -0.04 -0.00 -0.01 0.02 0.02 0.03 20 1 0.12 0.05 0.03 0.30 0.15 -0.01 -0.41 -0.12 -0.03 21 1 -0.09 0.03 -0.01 0.05 0.04 -0.00 0.47 0.14 0.00 22 6 -0.02 -0.02 0.04 0.04 0.00 -0.01 -0.04 0.00 -0.09 23 1 -0.04 -0.06 -0.09 -0.22 0.23 0.13 0.01 0.04 0.08 24 1 0.02 0.12 0.05 0.07 -0.08 -0.03 -0.00 -0.18 -0.12 25 6 -0.00 0.02 -0.06 -0.03 0.00 0.04 0.05 0.01 0.08 26 1 0.06 -0.00 -0.08 0.01 0.02 0.03 -0.10 0.14 0.15 27 1 -0.02 -0.19 0.03 -0.03 -0.03 0.05 0.01 -0.18 -0.13 28 6 -0.00 -0.01 0.03 0.04 -0.03 -0.02 -0.03 -0.00 -0.01 29 1 -0.15 -0.12 0.10 0.09 0.03 -0.04 0.31 0.21 -0.20 30 1 0.27 0.17 -0.19 -0.17 -0.13 0.12 -0.17 -0.11 0.12 46 47 48 A A A Frequencies -- 1395.1186 1415.0545 1439.4473 Red. masses -- 1.2817 1.2822 1.2183 Frc consts -- 1.4698 1.5127 1.4873 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 0.00 0.01 -0.01 -0.01 -0.03 0.03 -0.00 2 6 -0.04 -0.01 0.03 -0.01 -0.02 -0.00 0.04 0.04 0.00 3 6 0.01 -0.03 -0.02 -0.01 0.06 0.00 0.04 0.02 0.02 4 6 0.01 0.02 -0.00 0.03 -0.07 0.02 -0.02 -0.03 0.00 5 1 0.04 -0.04 -0.00 -0.24 0.17 -0.01 0.16 -0.11 -0.01 6 1 0.25 0.21 -0.03 -0.00 -0.01 -0.00 -0.29 -0.19 0.06 7 6 0.02 0.02 0.02 0.02 -0.00 0.00 0.01 -0.04 0.02 8 1 0.43 -0.26 -0.08 -0.02 -0.01 0.01 0.17 -0.12 -0.01 9 1 -0.30 0.22 0.01 -0.09 0.06 0.01 -0.34 0.13 0.09 10 6 -0.05 0.01 -0.09 -0.02 0.00 0.00 -0.02 0.02 -0.02 11 1 0.03 0.09 0.06 -0.02 -0.04 -0.02 -0.00 -0.34 -0.06 12 1 -0.17 -0.12 -0.08 -0.00 0.08 0.00 -0.07 0.31 0.02 13 6 0.05 -0.00 0.07 0.01 -0.00 -0.02 0.01 -0.01 -0.05 14 1 -0.28 -0.25 -0.05 -0.11 -0.08 0.01 -0.13 -0.10 0.00 15 1 0.15 0.26 0.07 0.07 0.01 -0.03 0.15 0.03 -0.08 16 6 -0.04 0.01 0.01 -0.01 -0.01 0.01 -0.02 0.00 0.03 17 1 -0.04 -0.00 0.03 0.22 -0.13 -0.06 0.36 -0.16 -0.13 18 1 0.35 -0.14 -0.11 -0.09 0.02 0.04 -0.23 0.10 0.09 19 6 -0.00 -0.01 -0.00 -0.04 0.01 -0.05 0.00 0.01 0.01 20 1 0.02 0.00 -0.00 0.35 0.10 0.04 -0.10 -0.03 0.00 21 1 -0.05 -0.02 0.00 -0.08 0.06 -0.02 0.15 0.03 -0.01 22 6 0.00 0.00 0.01 0.03 0.00 0.03 -0.00 -0.01 -0.03 23 1 0.01 -0.01 -0.01 -0.22 0.20 0.10 -0.02 0.02 0.01 24 1 -0.01 0.02 0.01 0.31 -0.16 -0.05 -0.06 -0.00 -0.01 25 6 -0.00 -0.00 -0.01 -0.00 -0.01 0.05 -0.01 0.01 0.00 26 1 0.01 -0.01 -0.01 -0.09 -0.33 0.06 0.04 0.19 -0.00 27 1 0.00 0.04 0.01 0.02 0.29 0.03 -0.03 -0.19 -0.01 28 6 0.00 0.00 0.00 0.00 0.03 -0.06 0.03 -0.02 0.01 29 1 -0.02 -0.02 0.01 0.08 0.15 -0.08 -0.02 -0.05 0.04 30 1 0.00 0.01 -0.00 -0.29 -0.17 0.20 0.01 0.01 -0.02 49 50 51 A A A Frequencies -- 1463.3794 1474.9427 1489.6237 Red. masses -- 1.5739 1.3109 1.2581 Frc consts -- 1.9858 1.6803 1.6449 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.07 -0.01 -0.01 0.00 0.00 0.01 -0.02 0.01 2 6 -0.07 -0.07 -0.00 -0.01 0.01 -0.00 -0.01 -0.01 -0.00 3 6 0.02 0.05 0.01 0.02 0.00 -0.01 0.01 0.01 0.00 4 6 0.04 -0.06 0.02 0.01 -0.01 0.00 0.01 -0.00 0.01 5 1 0.26 -0.19 -0.03 0.02 -0.02 0.00 -0.11 0.07 0.02 6 1 0.28 0.18 -0.06 -0.04 -0.02 0.03 -0.01 -0.00 0.00 7 6 0.05 0.02 -0.02 0.05 -0.03 -0.03 0.03 -0.01 -0.02 8 1 -0.25 0.13 0.03 -0.31 0.20 0.06 -0.13 0.10 0.02 9 1 0.05 0.03 -0.04 -0.18 0.06 0.06 -0.07 0.03 0.01 10 6 -0.02 -0.01 0.02 -0.02 0.02 0.04 -0.00 0.02 -0.01 11 1 -0.05 0.23 0.01 -0.05 -0.08 -0.02 -0.00 0.13 0.02 12 1 0.06 -0.17 -0.02 0.12 -0.18 -0.01 -0.01 -0.26 -0.04 13 6 0.01 0.03 0.00 0.07 -0.01 0.01 -0.03 -0.01 0.01 14 1 -0.20 -0.12 0.05 0.06 -0.01 -0.05 -0.05 -0.02 0.02 15 1 0.03 0.01 -0.00 -0.45 -0.19 0.11 0.26 0.19 -0.03 16 6 0.02 -0.04 -0.01 -0.10 0.04 -0.00 0.03 -0.02 0.00 17 1 -0.04 -0.02 0.04 0.28 -0.15 -0.09 -0.07 0.03 0.04 18 1 -0.16 0.10 0.06 0.51 -0.13 -0.18 -0.19 0.04 0.07 19 6 0.03 0.05 -0.02 -0.02 -0.01 0.00 -0.09 -0.05 0.02 20 1 -0.18 -0.08 0.01 0.05 0.02 0.01 0.22 0.12 -0.01 21 1 -0.10 -0.02 -0.02 0.15 0.05 -0.00 0.54 0.20 0.02 22 6 -0.01 -0.03 -0.02 0.01 0.00 -0.01 0.03 0.02 -0.03 23 1 -0.27 0.19 0.08 0.01 0.01 0.00 0.12 -0.04 -0.02 24 1 0.15 -0.14 -0.08 -0.07 0.03 0.01 -0.29 0.13 0.07 25 6 -0.03 0.00 0.02 -0.01 -0.01 -0.00 -0.03 -0.01 -0.02 26 1 0.05 0.32 0.02 0.03 0.07 -0.01 0.07 0.09 -0.05 27 1 -0.06 -0.31 0.01 -0.01 -0.01 0.01 -0.02 0.06 0.02 28 6 0.08 -0.02 -0.00 0.02 0.00 -0.00 0.04 0.03 -0.02 29 1 -0.08 -0.10 0.09 -0.08 -0.05 0.05 -0.28 -0.14 0.17 30 1 -0.11 -0.05 0.05 -0.03 -0.01 0.01 -0.10 -0.03 0.06 52 53 54 A A A Frequencies -- 1494.1909 1503.8697 1510.0194 Red. masses -- 1.2751 1.3045 1.3463 Frc consts -- 1.6773 1.7383 1.8087 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 0.01 0.02 -0.03 0.01 0.01 0.01 -0.00 2 6 -0.02 -0.04 0.00 0.02 0.02 0.00 -0.00 -0.00 0.00 3 6 -0.00 0.01 -0.00 -0.02 -0.02 -0.01 0.00 0.01 0.00 4 6 0.03 -0.01 0.01 0.00 0.02 -0.01 -0.00 -0.02 0.01 5 1 -0.09 0.05 0.01 -0.12 0.07 0.01 -0.00 0.01 -0.01 6 1 0.20 0.12 -0.06 -0.07 -0.05 0.02 0.00 0.00 -0.00 7 6 -0.06 0.05 0.04 -0.01 -0.01 -0.00 0.01 0.00 0.00 8 1 0.29 -0.24 -0.06 0.01 0.03 -0.00 -0.01 -0.00 0.00 9 1 0.27 -0.10 -0.06 0.02 -0.03 -0.00 -0.04 0.03 0.01 10 6 0.02 -0.05 -0.00 0.01 0.03 -0.00 -0.00 -0.02 -0.00 11 1 0.02 -0.08 -0.00 0.03 -0.04 0.01 -0.01 0.06 0.00 12 1 -0.01 0.50 0.07 -0.01 -0.18 -0.02 -0.00 0.07 0.01 13 6 0.02 0.03 -0.02 -0.03 -0.04 0.01 0.00 0.01 -0.00 14 1 0.06 0.06 0.00 0.13 0.07 -0.04 -0.01 0.00 0.01 15 1 -0.27 -0.25 0.02 0.16 0.14 -0.01 -0.02 -0.03 0.00 16 6 -0.02 -0.00 -0.01 -0.01 0.03 0.01 0.00 -0.01 -0.00 17 1 -0.01 -0.00 -0.01 0.10 -0.02 -0.03 -0.02 0.00 0.01 18 1 0.11 0.01 -0.04 0.04 -0.07 -0.02 -0.02 0.02 0.01 19 6 -0.03 -0.01 0.00 0.01 -0.02 -0.02 0.00 0.02 0.00 20 1 0.08 0.04 0.00 0.11 0.03 -0.02 -0.10 -0.01 -0.01 21 1 0.20 0.09 0.01 -0.18 -0.01 0.01 0.05 0.03 -0.00 22 6 0.01 0.01 -0.02 -0.07 0.07 0.01 0.07 -0.03 -0.04 23 1 -0.00 0.03 0.01 0.11 -0.06 -0.00 -0.30 0.29 0.16 24 1 -0.04 -0.03 -0.01 0.43 -0.40 -0.18 -0.17 0.11 0.04 25 6 -0.02 -0.02 -0.00 0.01 -0.08 0.01 -0.02 -0.13 -0.01 26 1 0.05 0.22 -0.01 0.02 0.57 0.06 0.03 0.39 0.02 27 1 -0.02 -0.04 0.01 0.01 0.05 -0.04 0.06 0.62 0.04 28 6 0.06 0.03 -0.02 0.02 0.03 0.01 -0.06 -0.00 0.04 29 1 -0.27 -0.15 0.17 -0.17 -0.14 0.10 0.13 0.06 -0.09 30 1 -0.13 -0.05 0.08 0.03 0.03 0.01 0.25 0.17 -0.17 55 56 57 A A A Frequencies -- 1514.8173 1516.2801 1526.2081 Red. masses -- 1.3836 1.3396 1.4592 Frc consts -- 1.8706 1.8146 2.0026 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.06 0.07 -0.02 2 6 0.01 -0.01 -0.00 -0.00 0.01 0.01 -0.05 -0.05 -0.00 3 6 -0.02 -0.00 -0.01 -0.01 -0.02 -0.01 0.04 0.04 0.01 4 6 0.02 -0.01 0.01 0.01 0.01 0.00 0.03 -0.05 0.01 5 1 -0.06 0.03 -0.00 -0.03 0.01 0.00 0.28 -0.18 -0.04 6 1 0.04 0.01 -0.01 0.02 0.03 0.01 0.21 0.13 -0.06 7 6 -0.08 0.01 0.01 0.04 0.00 -0.01 -0.03 0.03 0.01 8 1 0.15 -0.05 -0.03 -0.04 0.03 0.01 0.07 -0.05 -0.02 9 1 0.35 -0.20 -0.07 -0.22 0.15 0.02 0.25 -0.10 -0.06 10 6 0.02 0.09 -0.00 0.02 -0.11 -0.02 0.02 0.01 -0.00 11 1 0.07 -0.32 -0.01 -0.00 0.53 0.08 0.03 0.01 0.02 12 1 -0.01 -0.35 -0.04 -0.02 0.31 0.04 0.00 -0.04 -0.00 13 6 -0.03 -0.06 0.01 -0.09 -0.05 0.01 -0.04 -0.04 0.00 14 1 0.15 0.06 -0.07 0.45 0.32 -0.05 0.20 0.12 -0.05 15 1 0.20 0.17 -0.02 0.21 0.13 -0.03 0.14 0.09 -0.03 16 6 -0.03 0.03 0.02 -0.03 0.04 0.01 -0.04 0.02 0.01 17 1 0.27 -0.10 -0.11 0.22 -0.06 -0.11 0.30 -0.14 -0.11 18 1 0.10 -0.06 -0.03 0.11 -0.04 -0.04 0.05 0.01 -0.01 19 6 0.03 0.04 0.01 0.02 0.01 0.00 -0.06 -0.02 -0.01 20 1 -0.25 -0.10 0.01 -0.12 -0.05 0.01 0.26 0.07 0.04 21 1 -0.09 -0.07 -0.02 -0.07 -0.05 -0.01 0.28 0.10 -0.01 22 6 0.05 -0.06 -0.02 0.02 -0.02 -0.00 -0.03 0.04 0.01 23 1 -0.26 0.18 0.07 -0.10 0.06 0.02 0.21 -0.14 -0.05 24 1 -0.19 0.17 0.07 -0.06 0.06 0.02 0.07 -0.06 -0.02 25 6 -0.02 0.01 0.00 -0.01 0.02 0.00 0.02 -0.00 -0.00 26 1 0.02 -0.07 -0.02 0.00 -0.05 -0.01 -0.01 -0.04 0.00 27 1 -0.02 -0.00 0.04 -0.02 -0.06 0.02 0.02 0.02 -0.05 28 6 0.03 0.01 -0.02 0.02 0.01 -0.01 -0.05 -0.05 0.04 29 1 -0.12 -0.04 0.08 -0.08 -0.03 0.05 0.33 0.15 -0.18 30 1 -0.13 -0.06 0.07 -0.08 -0.04 0.05 0.20 0.11 -0.15 58 59 60 A A A Frequencies -- 1637.5172 1641.0256 1642.4769 Red. masses -- 1.0894 1.0882 1.0874 Frc consts -- 1.7211 1.7266 1.7284 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.00 0.00 -0.00 2 6 -0.01 -0.01 -0.00 0.00 0.01 -0.00 0.00 0.01 -0.00 3 6 0.02 0.01 0.01 0.01 -0.01 0.01 -0.00 -0.00 -0.01 4 6 -0.02 -0.01 -0.00 -0.02 0.01 -0.01 0.01 0.00 0.00 5 1 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 -0.01 -0.00 6 1 0.02 0.01 -0.01 -0.00 0.00 0.00 0.01 0.01 0.00 7 6 0.00 0.01 -0.01 0.02 0.04 -0.03 0.02 0.04 -0.03 8 1 -0.04 -0.07 -0.01 -0.22 -0.37 -0.06 -0.23 -0.41 -0.06 9 1 0.01 -0.04 0.07 -0.02 -0.18 0.41 -0.02 -0.18 0.44 10 6 -0.00 0.00 -0.00 -0.02 0.01 -0.01 0.01 0.00 0.01 11 1 0.02 -0.00 0.03 0.11 -0.02 0.19 -0.07 0.02 -0.12 12 1 0.04 -0.00 -0.01 0.21 -0.02 -0.06 -0.13 -0.02 0.03 13 6 -0.00 -0.00 0.00 -0.01 0.01 0.02 -0.00 0.01 0.01 14 1 0.00 -0.00 -0.04 -0.02 -0.03 -0.18 -0.00 -0.01 -0.17 15 1 0.03 -0.02 -0.01 0.13 -0.13 -0.04 0.09 -0.15 -0.03 16 6 -0.01 -0.01 0.00 -0.01 -0.04 0.03 0.01 0.05 -0.02 17 1 0.04 0.01 -0.08 -0.06 0.18 -0.38 0.07 -0.18 0.40 18 1 0.02 0.08 0.01 0.17 0.39 0.04 -0.18 -0.42 -0.04 19 6 0.03 -0.06 0.01 -0.00 0.01 -0.00 0.00 -0.00 0.00 20 1 -0.17 0.40 -0.47 0.05 -0.09 0.11 -0.02 0.01 -0.02 21 1 -0.22 0.52 0.31 0.03 -0.13 -0.07 -0.00 0.02 0.01 22 6 0.02 0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 23 1 -0.07 -0.01 -0.13 0.01 0.00 0.01 0.01 0.00 0.02 24 1 -0.11 -0.11 0.01 0.01 0.01 -0.00 0.01 0.01 -0.00 25 6 0.01 0.01 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 26 1 -0.18 -0.01 0.06 0.00 0.00 -0.00 0.03 -0.00 -0.01 27 1 0.02 -0.02 0.18 -0.00 0.00 -0.00 -0.00 -0.00 -0.03 28 6 -0.01 0.01 -0.00 -0.01 0.01 -0.00 0.01 -0.01 0.00 29 1 0.02 -0.08 -0.05 0.01 -0.10 -0.05 -0.02 0.10 0.05 30 1 0.06 -0.05 0.06 0.07 -0.06 0.07 -0.07 0.06 -0.07 61 62 63 A A A Frequencies -- 1643.5175 1655.1834 1659.8454 Red. masses -- 1.0769 1.0814 1.0890 Frc consts -- 1.7139 1.7455 1.7677 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 2 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 0.00 3 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 4 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 5 1 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 6 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 7 6 -0.00 -0.00 -0.00 -0.00 0.02 -0.01 -0.01 -0.02 0.01 8 1 0.00 0.00 -0.00 -0.05 -0.15 -0.03 0.09 0.16 0.02 9 1 -0.00 -0.00 0.00 -0.00 -0.07 0.15 -0.00 0.07 -0.17 10 6 -0.01 0.00 -0.00 -0.04 -0.00 -0.02 -0.05 -0.00 -0.01 11 1 0.04 -0.01 0.07 0.21 -0.04 0.36 0.20 -0.04 0.36 12 1 0.08 -0.00 -0.02 0.41 0.06 -0.11 0.41 0.04 -0.11 13 6 -0.00 -0.00 0.00 0.01 -0.04 -0.05 -0.01 0.03 0.03 14 1 -0.00 -0.00 -0.02 0.03 0.07 0.51 -0.03 -0.04 -0.34 15 1 0.02 -0.01 -0.00 -0.26 0.44 0.08 0.19 -0.30 -0.06 16 6 -0.00 -0.02 0.01 0.01 0.01 -0.01 0.00 0.02 -0.01 17 1 -0.03 0.07 -0.15 0.02 -0.07 0.14 0.02 -0.06 0.16 18 1 0.07 0.15 0.01 -0.10 -0.13 -0.01 -0.07 -0.16 -0.02 19 6 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 20 1 -0.03 0.09 -0.11 -0.01 -0.00 0.00 -0.01 -0.00 -0.00 21 1 -0.07 0.12 0.07 -0.00 -0.00 -0.00 -0.00 0.01 0.00 22 6 -0.01 -0.01 -0.01 0.00 -0.00 0.00 0.02 0.02 0.02 23 1 0.06 0.00 0.14 -0.00 0.00 -0.01 -0.12 -0.02 -0.26 24 1 0.11 0.11 -0.01 -0.00 -0.00 0.00 -0.16 -0.23 0.02 25 6 -0.01 -0.01 0.01 -0.00 0.00 0.00 -0.01 0.00 0.02 26 1 0.15 -0.01 -0.05 0.01 -0.00 -0.00 0.22 -0.03 -0.08 27 1 -0.01 0.02 -0.15 -0.00 -0.00 -0.01 -0.02 0.02 -0.23 28 6 0.03 -0.06 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 29 1 -0.12 0.54 0.30 -0.00 0.00 0.00 0.01 0.01 -0.01 30 1 -0.38 0.30 -0.38 -0.00 0.00 -0.00 0.01 0.00 0.00 64 65 66 A A A Frequencies -- 1660.1213 1662.8704 1762.4194 Red. masses -- 1.0865 1.0865 5.8178 Frc consts -- 1.7642 1.7701 10.6470 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.13 -0.13 0.03 2 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.14 -0.13 -0.01 3 6 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.40 0.11 0.12 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.39 0.10 -0.13 5 1 0.01 -0.01 0.00 0.00 -0.01 0.00 -0.18 0.18 0.18 6 1 -0.00 -0.00 0.00 -0.01 -0.00 0.00 0.23 0.14 -0.17 7 6 -0.01 -0.01 0.01 0.00 0.00 -0.00 0.02 -0.00 0.01 8 1 0.05 0.09 0.01 -0.01 -0.01 -0.00 -0.02 0.08 0.02 9 1 -0.00 0.04 -0.10 -0.00 -0.00 0.01 0.11 0.01 -0.10 10 6 -0.03 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 11 1 0.12 -0.02 0.22 -0.01 0.00 -0.01 -0.01 0.01 -0.01 12 1 0.25 0.03 -0.07 -0.01 -0.00 0.00 0.00 0.01 0.01 13 6 -0.01 0.02 0.02 0.00 -0.00 -0.00 -0.01 0.00 -0.00 14 1 -0.02 -0.02 -0.20 -0.00 -0.00 0.01 0.01 0.02 -0.03 15 1 0.11 -0.17 -0.04 -0.01 0.01 0.00 0.03 -0.03 -0.02 16 6 0.00 0.01 -0.01 0.00 -0.00 0.00 -0.04 0.01 -0.04 17 1 0.02 -0.05 0.11 -0.02 0.02 -0.01 0.28 -0.24 0.11 18 1 -0.05 -0.12 -0.01 0.01 0.01 0.00 -0.20 0.02 0.02 19 6 -0.01 -0.00 -0.00 -0.01 0.02 -0.00 0.04 0.03 0.03 20 1 0.01 -0.01 0.01 0.05 -0.11 0.14 0.02 -0.05 0.10 21 1 0.03 -0.01 -0.01 0.07 -0.15 -0.09 -0.13 -0.27 -0.09 22 6 -0.03 -0.03 -0.03 0.03 0.03 0.02 0.00 0.01 0.00 23 1 0.18 0.02 0.39 -0.16 -0.02 -0.39 0.03 -0.01 -0.01 24 1 0.24 0.36 -0.02 -0.25 -0.36 0.02 -0.02 -0.01 0.00 25 6 0.02 -0.00 -0.04 0.03 -0.00 -0.04 0.00 -0.00 -0.00 26 1 -0.39 0.06 0.14 -0.43 0.06 0.16 0.01 0.00 -0.00 27 1 0.03 -0.04 0.42 0.05 -0.03 0.44 0.01 0.03 -0.02 28 6 0.01 0.00 -0.00 0.02 -0.03 0.00 -0.02 -0.00 -0.02 29 1 -0.01 -0.01 0.01 -0.04 0.23 0.12 -0.13 0.05 0.09 30 1 -0.00 -0.00 -0.00 -0.16 0.12 -0.16 -0.01 0.01 -0.03 67 68 69 A A A Frequencies -- 3150.6778 3165.5389 3170.8384 Red. masses -- 1.0693 1.0615 1.0659 Frc consts -- 6.2540 6.2668 6.3144 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 2 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 4 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 5 1 0.00 0.00 -0.00 -0.01 -0.02 0.02 0.00 0.00 -0.00 6 1 -0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 7 6 -0.00 0.03 -0.07 0.00 0.00 0.00 -0.00 -0.00 0.00 8 1 0.12 -0.16 0.95 -0.00 0.00 -0.00 -0.00 0.00 -0.02 9 1 -0.09 -0.15 -0.10 -0.00 -0.00 -0.00 0.00 0.00 0.00 10 6 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 11 1 0.07 0.01 -0.04 -0.00 -0.00 0.00 -0.01 -0.00 0.01 12 1 -0.02 0.01 -0.07 -0.00 -0.00 -0.00 -0.00 0.00 -0.03 13 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.01 14 1 0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.04 0.07 -0.01 15 1 -0.01 0.01 -0.03 0.00 -0.00 0.00 -0.02 0.01 -0.08 16 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.02 -0.06 17 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.10 -0.16 -0.08 18 1 0.00 -0.00 0.02 -0.01 0.00 -0.02 0.20 -0.12 0.80 19 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.03 -0.00 20 1 0.00 -0.00 -0.00 -0.01 0.03 0.04 -0.12 0.26 0.30 21 1 -0.00 0.00 -0.00 -0.00 0.01 -0.03 -0.04 0.10 -0.24 22 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 23 1 -0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.03 -0.05 0.02 24 1 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.01 -0.05 25 6 0.00 0.00 0.00 -0.01 0.00 0.01 -0.00 0.00 -0.00 26 1 -0.00 0.00 -0.00 -0.05 0.01 -0.10 0.00 -0.00 0.01 27 1 -0.00 -0.00 0.00 0.11 -0.02 -0.00 0.00 -0.00 -0.00 28 6 0.00 -0.00 0.00 0.02 -0.06 -0.02 -0.00 0.00 0.00 29 1 -0.00 0.00 -0.00 -0.24 0.09 -0.33 0.00 -0.00 0.00 30 1 0.00 0.00 0.00 0.02 0.67 0.58 -0.00 -0.01 -0.01 70 71 72 A A A Frequencies -- 3173.1016 3191.1128 3195.1310 Red. masses -- 1.0630 1.0934 1.0585 Frc consts -- 6.3062 6.5604 6.3670 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 2 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 3 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 4 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 5 1 0.00 0.01 -0.01 0.01 0.02 -0.01 0.00 0.00 -0.00 6 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 7 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 8 1 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 0.00 -0.01 9 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.06 -0.09 -0.05 10 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.04 -0.00 -0.01 11 1 0.01 0.00 -0.01 0.00 0.00 -0.00 0.41 0.05 -0.26 12 1 0.00 -0.00 0.01 0.00 -0.00 0.00 0.07 -0.04 0.36 13 6 -0.00 0.00 -0.01 -0.00 0.00 0.00 0.02 -0.04 -0.03 14 1 0.02 -0.03 0.00 0.00 -0.00 0.00 -0.34 0.48 -0.08 15 1 0.02 -0.01 0.07 -0.00 0.00 -0.00 0.12 -0.06 0.48 16 6 0.01 -0.01 0.04 0.00 0.00 0.00 0.00 0.01 0.00 17 1 0.02 0.03 0.03 -0.00 -0.00 -0.00 -0.04 -0.07 -0.03 18 1 -0.12 0.08 -0.47 -0.00 0.00 -0.00 0.00 0.00 0.01 19 6 0.02 -0.05 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 20 1 -0.21 0.46 0.52 -0.00 0.01 0.01 0.01 -0.02 -0.02 21 1 -0.06 0.17 -0.40 -0.00 0.00 -0.01 -0.00 0.01 -0.01 22 6 0.01 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 23 1 -0.06 -0.10 0.04 -0.02 -0.03 0.01 0.00 0.00 -0.00 24 1 -0.02 0.02 -0.09 0.01 -0.00 0.03 0.00 -0.00 0.01 25 6 -0.00 0.00 -0.00 0.01 -0.00 0.03 0.00 -0.00 0.00 26 1 0.01 -0.00 0.03 -0.13 0.03 -0.32 -0.00 0.00 -0.00 27 1 -0.00 0.00 -0.00 0.01 0.00 0.01 -0.00 0.00 0.00 28 6 -0.00 0.00 0.00 -0.04 -0.00 -0.07 -0.00 0.00 0.00 29 1 0.01 -0.00 0.02 0.51 -0.23 0.66 0.00 -0.00 0.00 30 1 -0.00 -0.04 -0.04 -0.01 0.28 0.21 -0.00 -0.00 -0.00 73 74 75 A A A Frequencies -- 3198.8160 3201.1475 3208.1110 Red. masses -- 1.0900 1.0625 1.0639 Frc consts -- 6.5714 6.4146 6.4512 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 2 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 4 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 5 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 6 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 7 6 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 8 1 0.00 0.00 -0.00 -0.00 0.01 -0.03 0.00 -0.00 0.00 9 1 -0.01 -0.01 -0.01 -0.09 -0.15 -0.08 -0.00 -0.00 -0.00 10 6 -0.00 0.00 -0.00 -0.04 0.00 -0.04 -0.00 -0.00 -0.00 11 1 0.03 0.00 -0.02 0.31 0.04 -0.20 0.00 0.00 -0.00 12 1 0.01 -0.00 0.04 0.14 -0.07 0.63 0.00 -0.00 0.00 13 6 0.00 -0.00 0.00 -0.00 0.01 0.04 0.00 -0.00 0.00 14 1 -0.01 0.01 -0.00 0.15 -0.22 0.04 -0.00 0.00 -0.00 15 1 -0.00 0.00 -0.01 -0.13 0.06 -0.54 -0.00 0.00 -0.00 16 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 17 1 -0.00 -0.01 -0.00 0.03 0.06 0.03 -0.00 -0.01 -0.00 18 1 0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 19 6 -0.00 0.01 -0.08 0.00 -0.00 0.00 0.00 -0.00 -0.01 20 1 -0.11 0.25 0.25 -0.00 0.00 0.00 -0.03 0.07 0.07 21 1 0.12 -0.33 0.68 -0.01 0.02 -0.03 0.01 -0.03 0.06 22 6 0.01 0.00 0.03 -0.00 -0.00 -0.00 -0.02 -0.02 0.00 23 1 -0.06 -0.10 0.05 0.00 0.01 -0.00 0.19 0.29 -0.13 24 1 -0.10 0.08 -0.48 0.01 -0.00 0.03 0.02 -0.02 0.10 25 6 -0.01 0.00 -0.00 0.00 0.00 0.00 0.03 -0.00 -0.05 26 1 0.01 -0.00 0.04 -0.00 0.00 -0.00 0.25 -0.06 0.59 27 1 0.06 -0.00 -0.00 0.00 -0.00 -0.00 -0.57 0.06 0.02 28 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.02 29 1 0.01 -0.00 0.02 -0.00 0.00 -0.01 0.10 -0.05 0.13 30 1 -0.00 0.01 0.01 0.00 -0.00 -0.00 0.00 0.18 0.14 76 77 78 A A A Frequencies -- 3211.0396 3231.7272 3232.9491 Red. masses -- 1.0720 1.0902 1.0987 Frc consts -- 6.5125 6.7083 6.7662 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 2 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 4 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 5 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 6 1 -0.00 0.00 0.00 0.03 -0.05 -0.02 0.01 -0.02 -0.01 7 6 -0.00 -0.00 -0.00 -0.04 -0.06 -0.04 -0.01 -0.01 -0.00 8 1 0.00 -0.00 0.00 0.01 -0.04 0.16 -0.01 0.00 -0.04 9 1 0.00 0.00 0.00 0.43 0.72 0.36 0.09 0.15 0.08 10 6 0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.04 -0.01 0.05 11 1 0.00 -0.00 0.00 0.10 0.01 -0.06 0.54 0.07 -0.33 12 1 -0.00 0.00 -0.01 0.02 -0.01 0.10 -0.07 0.03 -0.25 13 6 -0.00 -0.00 -0.00 0.01 -0.02 0.02 -0.03 0.04 -0.03 14 1 -0.00 0.00 -0.00 -0.13 0.18 -0.02 0.34 -0.49 0.06 15 1 0.00 -0.00 0.01 -0.05 0.02 -0.22 0.06 -0.03 0.32 16 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 17 1 -0.01 -0.01 -0.01 0.02 0.03 0.01 -0.01 -0.01 -0.00 18 1 -0.00 0.00 -0.00 -0.01 0.00 -0.04 0.02 -0.01 0.09 19 6 0.00 -0.01 -0.04 0.00 -0.00 -0.00 -0.00 0.00 -0.00 20 1 -0.11 0.23 0.24 -0.00 0.00 0.00 0.00 -0.00 -0.00 21 1 0.05 -0.13 0.27 -0.00 0.00 -0.00 0.00 -0.00 0.00 22 6 -0.03 -0.03 -0.04 -0.00 -0.00 0.00 -0.00 -0.00 0.00 23 1 0.25 0.39 -0.17 0.00 0.00 -0.00 0.00 0.01 -0.00 24 1 0.13 -0.10 0.59 -0.00 0.00 -0.00 -0.00 0.00 -0.01 25 6 0.01 -0.00 0.03 -0.00 0.00 -0.00 -0.00 0.00 -0.00 26 1 -0.14 0.03 -0.34 0.00 -0.00 0.00 0.00 -0.00 0.01 27 1 0.05 -0.01 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 28 6 0.01 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 29 1 -0.06 0.03 -0.08 -0.00 0.00 -0.00 -0.00 -0.00 0.00 30 1 -0.00 -0.08 -0.07 -0.00 0.00 0.00 -0.00 0.00 0.00 79 80 81 A A A Frequencies -- 3246.1145 3246.3840 3252.1022 Red. masses -- 1.1003 1.1024 1.1054 Frc consts -- 6.8314 6.8454 6.8882 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 2 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 3 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 5 1 0.01 0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 6 1 0.00 -0.01 -0.00 0.01 -0.01 -0.01 0.00 -0.00 -0.00 7 6 -0.00 -0.01 -0.01 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 8 1 0.01 -0.02 0.06 0.01 -0.02 0.10 0.00 -0.00 0.00 9 1 0.04 0.08 0.04 0.08 0.13 0.07 0.00 0.00 0.00 10 6 0.01 0.01 -0.04 0.02 0.01 -0.05 0.00 0.00 -0.00 11 1 -0.21 -0.02 0.12 -0.31 -0.04 0.18 -0.01 -0.00 0.00 12 1 0.08 -0.03 0.30 0.12 -0.05 0.47 0.00 -0.00 0.01 13 6 -0.01 0.02 -0.02 -0.02 0.03 -0.04 -0.00 0.00 -0.00 14 1 0.11 -0.16 0.02 0.19 -0.27 0.03 0.00 -0.00 0.00 15 1 0.06 -0.02 0.25 0.09 -0.04 0.40 0.00 -0.00 0.01 16 6 0.00 0.01 -0.00 0.00 0.01 -0.00 0.00 0.00 0.00 17 1 -0.04 -0.07 -0.03 -0.06 -0.09 -0.04 -0.00 -0.01 -0.00 18 1 0.01 -0.00 0.04 0.01 -0.01 0.07 0.00 -0.00 0.00 19 6 0.00 -0.00 0.01 -0.00 0.00 -0.01 0.00 0.00 -0.02 20 1 0.01 -0.02 -0.02 -0.00 0.01 0.00 -0.02 0.05 0.05 21 1 -0.02 0.05 -0.11 0.01 -0.04 0.08 0.03 -0.07 0.14 22 6 -0.02 -0.04 0.04 0.01 0.02 -0.02 0.01 0.03 -0.05 23 1 0.29 0.44 -0.18 -0.18 -0.27 0.11 -0.21 -0.31 0.12 24 1 -0.07 0.03 -0.26 0.04 -0.02 0.15 0.12 -0.07 0.49 25 6 -0.05 0.01 -0.01 0.03 -0.00 0.01 -0.06 0.01 -0.04 26 1 0.06 -0.02 0.16 -0.04 0.01 -0.11 0.18 -0.04 0.48 27 1 0.52 -0.05 -0.03 -0.34 0.03 0.02 0.50 -0.05 -0.04 28 6 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.01 -0.00 -0.01 29 1 0.05 -0.02 0.07 -0.04 0.02 -0.05 0.08 -0.04 0.11 30 1 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 0.04 0.03 82 83 84 A A A Frequencies -- 3266.5936 3344.1098 3349.2708 Red. masses -- 1.0904 1.0875 1.0880 Frc consts -- 6.8551 7.1657 7.1909 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.03 0.04 -0.03 -0.03 -0.04 0.04 2 6 0.00 0.00 -0.00 0.03 -0.05 -0.02 0.03 -0.05 -0.02 3 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 5 1 0.00 0.00 -0.00 -0.31 -0.44 0.39 0.34 0.49 -0.44 6 1 -0.00 0.01 0.00 -0.37 0.59 0.25 -0.34 0.53 0.22 7 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 8 1 0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 9 1 -0.00 0.00 0.00 0.03 0.04 0.02 0.02 0.03 0.01 10 6 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 11 1 -0.04 -0.01 0.03 0.00 -0.00 -0.00 0.00 -0.00 -0.00 12 1 0.01 -0.01 0.05 0.00 -0.00 0.01 0.00 -0.00 0.00 13 6 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 14 1 -0.01 0.02 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 15 1 0.03 -0.01 0.14 0.00 -0.00 0.00 -0.00 0.00 -0.00 16 6 -0.04 -0.06 -0.04 -0.00 0.00 -0.00 0.00 0.00 -0.00 17 1 0.48 0.77 0.33 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 18 1 0.04 -0.05 0.19 0.00 -0.00 0.00 0.00 -0.00 0.00 19 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 20 1 -0.02 0.04 0.04 -0.00 0.00 0.00 0.00 -0.00 -0.00 21 1 -0.00 0.01 -0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 22 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 23 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 24 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 25 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 26 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 27 1 0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.01 0.00 0.00 28 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 29 1 0.00 -0.00 0.00 0.02 -0.01 0.02 -0.02 0.01 -0.02 30 1 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.00 0.01 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 1 and mass 1.00783 Molecular mass: 162.14085 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 844.788143553.877114144.14485 X 1.00000 -0.00051 -0.00305 Y 0.00050 0.99999 -0.00372 Z 0.00305 0.00372 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10253 0.02437 0.02090 Rotational constants (GHZ): 2.13632 0.50782 0.43549 Zero-point vibrational energy 749837.5 (Joules/Mol) 179.21546 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 39.14 61.49 113.76 165.83 222.41 (Kelvin) 329.42 346.06 375.42 413.25 458.19 499.33 578.18 617.83 649.97 704.90 732.03 750.49 839.05 997.18 1094.90 1206.96 1253.80 1261.64 1287.63 1325.64 1339.59 1371.64 1409.50 1424.37 1491.21 1555.51 1590.09 1598.74 1623.41 1642.94 1657.16 1677.62 1782.03 1819.49 1824.13 1837.50 1887.07 1970.03 1981.84 2002.59 2007.26 2035.95 2071.04 2105.48 2122.11 2143.24 2149.81 2163.73 2172.58 2179.48 2181.59 2195.87 2356.02 2361.07 2363.16 2364.66 2381.44 2388.15 2388.54 2392.50 2535.73 4533.12 4554.50 4562.13 4565.39 4591.30 4597.08 4602.38 4605.74 4615.76 4619.97 4649.73 4651.49 4670.43 4670.82 4679.05 4699.90 4811.43 4818.85 Zero-point correction= 0.285598 (Hartree/Particle) Thermal correction to Energy= 0.297680 Thermal correction to Enthalpy= 0.298624 Thermal correction to Gibbs Free Energy= 0.246404 Sum of electronic and zero-point Energies= -461.882044 Sum of electronic and thermal Energies= -461.869963 Sum of electronic and thermal Enthalpies= -461.869018 Sum of electronic and thermal Free Energies= -461.921238 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 186.797 45.505 109.906 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.159 Rotational 0.889 2.981 30.899 Vibrational 185.019 39.544 37.849 Vibration 1 0.593 1.984 6.024 Vibration 2 0.595 1.980 5.128 Vibration 3 0.600 1.963 3.914 Vibration 4 0.608 1.937 3.178 Vibration 5 0.620 1.898 2.615 Vibration 6 0.652 1.797 1.887 Vibration 7 0.658 1.778 1.799 Vibration 8 0.669 1.744 1.656 Vibration 9 0.684 1.697 1.490 Vibration 10 0.705 1.638 1.318 Vibration 11 0.725 1.581 1.180 Vibration 12 0.767 1.466 0.956 Vibration 13 0.791 1.406 0.861 Vibration 14 0.810 1.357 0.791 Vibration 15 0.846 1.272 0.684 Vibration 16 0.864 1.231 0.637 Vibration 17 0.877 1.202 0.606 Vibration 18 0.940 1.068 0.480 Q Log10(Q) Ln(Q) Total Bot 0.459201-113 -113.337998 -260.970384 Total V=0 0.106624D+19 18.027856 41.510673 Vib (Bot) 0.448148-127 -127.348578 -293.230938 Vib (Bot) 1 0.761208D+01 0.881503 2.029737 Vib (Bot) 2 0.484016D+01 0.684860 1.576948 Vib (Bot) 3 0.260513D+01 0.415829 0.957483 Vib (Bot) 4 0.177494D+01 0.249184 0.573767 Vib (Bot) 5 0.130993D+01 0.117248 0.269974 Vib (Bot) 6 0.860624D+00 -0.065187 -0.150098 Vib (Bot) 7 0.815026D+00 -0.088828 -0.204535 Vib (Bot) 8 0.744033D+00 -0.128408 -0.295670 Vib (Bot) 9 0.666805D+00 -0.176001 -0.405257 Vib (Bot) 10 0.590838D+00 -0.228532 -0.526214 Vib (Bot) 11 0.532627D+00 -0.273577 -0.629934 Vib (Bot) 12 0.442931D+00 -0.353664 -0.814341 Vib (Bot) 13 0.405943D+00 -0.391535 -0.901542 Vib (Bot) 14 0.379068D+00 -0.421283 -0.970040 Vib (Bot) 15 0.338445D+00 -0.470512 -1.083394 Vib (Bot) 16 0.320501D+00 -0.494171 -1.137871 Vib (Bot) 17 0.308990D+00 -0.510056 -1.174447 Vib (Bot) 18 0.260472D+00 -0.584239 -1.345261 Vib (V=0) 0.104058D+05 4.017276 9.250119 Vib (V=0) 1 0.812848D+01 0.910010 2.095374 Vib (V=0) 2 0.536592D+01 0.729644 1.680067 Vib (V=0) 3 0.315268D+01 0.498680 1.148252 Vib (V=0) 4 0.234402D+01 0.369962 0.851868 Vib (V=0) 5 0.190211D+01 0.279236 0.642965 Vib (V=0) 6 0.149533D+01 0.174736 0.402344 Vib (V=0) 7 0.145617D+01 0.163213 0.375812 Vib (V=0) 8 0.139643D+01 0.145019 0.333918 Vib (V=0) 9 0.133344D+01 0.124975 0.287765 Vib (V=0) 10 0.127401D+01 0.105172 0.242168 Vib (V=0) 11 0.123054D+01 0.090096 0.207455 Vib (V=0) 12 0.116797D+01 0.067433 0.155270 Vib (V=0) 13 0.114404D+01 0.058442 0.134568 Vib (V=0) 14 0.112745D+01 0.052097 0.119958 Vib (V=0) 15 0.110378D+01 0.042881 0.098737 Vib (V=0) 16 0.109390D+01 0.038979 0.089752 Vib (V=0) 17 0.108777D+01 0.036537 0.084131 Vib (V=0) 18 0.106378D+01 0.026851 0.061827 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.811508D+08 7.909293 18.211819 Rotational 0.126267D+07 6.101288 14.048735 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001648 -0.000002704 -0.000009783 2 6 -0.000000561 0.000005572 0.000000358 3 6 -0.000004621 -0.000003264 0.000000971 4 6 0.000000474 -0.000003442 0.000001219 5 1 0.000000300 0.000000755 0.000002772 6 1 0.000001293 -0.000000479 0.000002778 7 6 0.000002486 -0.000000742 -0.000001917 8 1 -0.000000071 -0.000000415 -0.000000352 9 1 -0.000000129 0.000000291 -0.000000227 10 6 -0.000001028 0.000001922 0.000000845 11 1 -0.000000245 0.000000336 -0.000000042 12 1 0.000000435 0.000000650 0.000000360 13 6 -0.000002565 -0.000001235 0.000000975 14 1 0.000000153 0.000000019 0.000000392 15 1 -0.000000172 -0.000000513 -0.000000113 16 6 0.000001889 -0.000002272 -0.000003190 17 1 0.000000229 0.000000687 0.000000362 18 1 0.000000237 0.000000418 0.000000058 19 6 0.000001964 -0.000001080 0.000000922 20 1 0.000000386 0.000000449 -0.000000182 21 1 0.000000642 0.000000591 -0.000000165 22 6 -0.000000234 0.000002001 -0.000000447 23 1 -0.000000247 0.000000389 0.000000900 24 1 -0.000000133 -0.000000299 0.000000089 25 6 0.000000686 -0.000001924 0.000001016 26 1 -0.000000571 0.000000400 -0.000000095 27 1 -0.000000030 0.000000519 -0.000001134 28 6 0.000000828 0.000004279 0.000002160 29 1 0.000001993 -0.000000238 -0.000000047 30 1 -0.000001740 -0.000000672 0.000001515 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009783 RMS 0.000001830 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Leave Link 716 at Fri Mar 23 10:57:33 2018, MaxMem= 31457280000 cpu: 11.4 elap: 0.5 (Enter /apps/gaussian/g16-a03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Red2BG is reusing G-inverse. Internal Forces: Max 0.000005306 RMS 0.000000975 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00033 0.00127 0.00168 0.00256 0.00364 Eigenvalues --- 0.00432 0.00545 0.00607 0.00726 0.00801 Eigenvalues --- 0.01061 0.02681 0.02957 0.03005 0.03096 Eigenvalues --- 0.04673 0.04690 0.04717 0.04746 0.04804 Eigenvalues --- 0.04874 0.05093 0.05196 0.05409 0.05862 Eigenvalues --- 0.06666 0.06754 0.07042 0.07261 0.07822 Eigenvalues --- 0.08183 0.08668 0.08976 0.09006 0.09126 Eigenvalues --- 0.09158 0.09262 0.09358 0.10500 0.10701 Eigenvalues --- 0.12222 0.12384 0.12412 0.12708 0.13357 Eigenvalues --- 0.18866 0.19412 0.19697 0.19928 0.22779 Eigenvalues --- 0.23825 0.24200 0.25066 0.25496 0.26033 Eigenvalues --- 0.26665 0.27375 0.27440 0.27739 0.29861 Eigenvalues --- 0.30558 0.31188 0.31796 0.33169 0.35248 Eigenvalues --- 0.35440 0.35563 0.35805 0.36168 0.36300 Eigenvalues --- 0.36475 0.36540 0.36654 0.36905 0.36909 Eigenvalues --- 0.37187 0.37264 0.37394 0.37626 0.37795 Eigenvalues --- 0.38219 0.39601 0.39711 0.48491 Angle between quadratic step and forces= 70.04 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00132819 RMS(Int)= 0.00000105 Iteration 2 RMS(Cart)= 0.00000247 RMS(Int)= 0.00000068 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000068 ITry= 1 IFail=0 DXMaxC= 5.91D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79929 0.00000 0.00000 -0.00002 -0.00002 2.79926 R2 2.02760 -0.00000 0.00000 -0.00001 -0.00001 2.02759 R3 2.85779 0.00000 0.00000 0.00007 0.00007 2.85786 R4 2.80258 0.00001 0.00000 -0.00006 -0.00006 2.80252 R5 2.02823 0.00000 0.00000 0.00002 0.00002 2.02825 R6 2.85769 0.00000 0.00000 0.00004 0.00004 2.85774 R7 2.74109 -0.00000 0.00000 -0.00001 -0.00001 2.74107 R8 2.86176 0.00000 0.00000 0.00002 0.00002 2.86178 R9 2.87403 -0.00000 0.00000 -0.00003 -0.00003 2.87400 R10 2.06023 0.00000 0.00000 -0.00000 -0.00000 2.06023 R11 2.04914 0.00000 0.00000 0.00000 0.00000 2.04914 R12 2.92242 -0.00000 0.00000 0.00001 0.00001 2.92243 R13 2.05034 -0.00000 0.00000 -0.00000 -0.00000 2.05034 R14 2.05127 0.00000 0.00000 0.00000 0.00000 2.05127 R15 2.91143 0.00000 0.00000 0.00003 0.00003 2.91146 R16 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R17 2.05162 0.00000 0.00000 -0.00000 -0.00000 2.05162 R18 2.92998 -0.00000 0.00000 0.00001 0.00001 2.92999 R19 2.04454 -0.00000 0.00000 0.00001 0.00001 2.04454 R20 2.05727 -0.00000 0.00000 -0.00002 -0.00002 2.05725 R21 2.05533 -0.00000 0.00000 0.00000 0.00000 2.05533 R22 2.05392 -0.00000 0.00000 -0.00002 -0.00002 2.05390 R23 2.92353 0.00000 0.00000 0.00006 0.00006 2.92358 R24 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R25 2.05070 -0.00000 0.00000 -0.00001 -0.00001 2.05069 R26 2.91119 -0.00000 0.00000 0.00003 0.00003 2.91122 R27 2.05108 -0.00000 0.00000 -0.00000 -0.00000 2.05108 R28 2.04838 -0.00000 0.00000 -0.00000 -0.00000 2.04838 R29 2.92344 0.00000 0.00000 0.00010 0.00010 2.92354 R30 2.05466 -0.00000 0.00000 -0.00002 -0.00002 2.05464 R31 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 A1 2.09453 0.00000 0.00000 0.00001 0.00001 2.09453 A2 2.09155 -0.00000 0.00000 -0.00042 -0.00043 2.09113 A3 2.09363 -0.00000 0.00000 -0.00005 -0.00005 2.09358 A4 2.08492 0.00000 0.00000 0.00003 0.00003 2.08496 A5 2.04509 -0.00000 0.00000 -0.00007 -0.00007 2.04501 A6 2.09106 0.00000 0.00000 0.00001 0.00001 2.09107 A7 2.14699 -0.00000 0.00000 -0.00002 -0.00002 2.14697 A8 1.99437 0.00000 0.00000 0.00000 -0.00000 1.99437 A9 2.13998 0.00000 0.00000 -0.00010 -0.00010 2.13989 A10 2.13357 -0.00000 0.00000 0.00024 0.00024 2.13381 A11 2.03519 0.00000 0.00000 -0.00034 -0.00034 2.03486 A12 2.11210 0.00000 0.00000 0.00006 0.00006 2.11216 A13 1.91794 0.00000 0.00000 -0.00002 -0.00002 1.91791 A14 1.92940 0.00000 0.00000 0.00003 0.00003 1.92943 A15 1.92356 -0.00000 0.00000 -0.00002 -0.00002 1.92354 A16 1.87520 -0.00000 0.00000 0.00001 0.00001 1.87521 A17 1.89445 0.00000 0.00000 0.00001 0.00001 1.89446 A18 1.92238 -0.00000 0.00000 -0.00000 -0.00000 1.92237 A19 1.91708 -0.00000 0.00000 -0.00002 -0.00002 1.91706 A20 1.90359 -0.00000 0.00000 -0.00001 -0.00001 1.90357 A21 1.93340 0.00000 0.00000 0.00006 0.00006 1.93346 A22 1.88195 0.00000 0.00000 -0.00001 -0.00001 1.88194 A23 1.92143 -0.00000 0.00000 -0.00001 -0.00001 1.92142 A24 1.90553 0.00000 0.00000 -0.00001 -0.00001 1.90552 A25 1.91975 0.00000 0.00000 -0.00002 -0.00002 1.91973 A26 1.91079 -0.00000 0.00000 0.00002 0.00002 1.91080 A27 1.93484 0.00000 0.00000 -0.00003 -0.00003 1.93481 A28 1.88169 0.00000 0.00000 0.00000 0.00000 1.88169 A29 1.91199 -0.00000 0.00000 0.00003 0.00003 1.91202 A30 1.90393 -0.00000 0.00000 -0.00000 -0.00000 1.90393 A31 1.92233 -0.00000 0.00000 -0.00010 -0.00010 1.92223 A32 1.94396 0.00000 0.00000 -0.00001 -0.00001 1.94395 A33 1.90936 -0.00000 0.00000 0.00002 0.00002 1.90938 A34 1.91626 -0.00000 0.00000 0.00006 0.00006 1.91632 A35 1.88919 0.00000 0.00000 0.00000 0.00000 1.88919 A36 1.88147 0.00000 0.00000 0.00004 0.00004 1.88151 A37 1.93258 0.00000 0.00000 0.00001 0.00001 1.93259 A38 1.90292 -0.00000 0.00000 0.00003 0.00003 1.90295 A39 1.94475 -0.00000 0.00000 -0.00017 -0.00017 1.94458 A40 1.87009 -0.00000 0.00000 0.00004 0.00004 1.87014 A41 1.91413 0.00000 0.00000 0.00002 0.00002 1.91415 A42 1.89748 0.00000 0.00000 0.00007 0.00007 1.89755 A43 1.90810 0.00000 0.00000 0.00002 0.00002 1.90812 A44 1.91947 -0.00000 0.00000 -0.00000 -0.00000 1.91947 A45 1.91703 0.00000 0.00000 -0.00003 -0.00003 1.91700 A46 1.87988 0.00000 0.00000 0.00002 0.00002 1.87990 A47 1.93474 -0.00000 0.00000 -0.00004 -0.00004 1.93470 A48 1.90431 0.00000 0.00000 0.00003 0.00003 1.90434 A49 1.90317 -0.00000 0.00000 -0.00006 -0.00006 1.90310 A50 1.93609 0.00000 0.00000 -0.00002 -0.00002 1.93608 A51 1.90887 0.00000 0.00000 0.00013 0.00013 1.90900 A52 1.88042 0.00000 0.00000 -0.00002 -0.00002 1.88040 A53 1.91872 -0.00000 0.00000 -0.00003 -0.00003 1.91870 A54 1.91637 -0.00000 0.00000 0.00000 0.00000 1.91637 A55 1.93088 -0.00000 0.00000 -0.00010 -0.00010 1.93077 A56 1.90419 -0.00000 0.00000 -0.00009 -0.00009 1.90410 A57 1.93835 0.00000 0.00000 0.00010 0.00010 1.93845 A58 1.90167 0.00000 0.00000 0.00010 0.00010 1.90177 A59 1.92219 -0.00000 0.00000 -0.00004 -0.00004 1.92215 A60 1.86499 0.00000 0.00000 0.00003 0.00003 1.86502 D1 0.72708 -0.00000 0.00000 -0.00281 -0.00281 0.72427 D2 -2.48699 -0.00000 0.00000 -0.00345 -0.00345 -2.49044 D3 -2.32500 0.00000 0.00000 0.00308 0.00308 -2.32192 D4 0.74411 0.00000 0.00000 0.00244 0.00244 0.74655 D5 -0.25871 -0.00000 0.00000 -0.00251 -0.00251 -0.26122 D6 -2.35051 -0.00000 0.00000 -0.00252 -0.00252 -2.35303 D7 1.88143 -0.00000 0.00000 -0.00257 -0.00257 1.87887 D8 2.97234 0.00000 0.00000 0.00337 0.00337 2.97571 D9 0.88055 0.00000 0.00000 0.00336 0.00336 0.88390 D10 -1.17070 0.00000 0.00000 0.00332 0.00332 -1.16739 D11 0.51501 0.00000 0.00000 0.00223 0.00223 0.51724 D12 -2.69020 0.00000 0.00000 0.00020 0.00020 -2.69000 D13 -2.25486 0.00000 0.00000 0.00232 0.00232 -2.25254 D14 0.82312 0.00000 0.00000 0.00029 0.00029 0.82341 D15 1.25553 -0.00000 0.00000 -0.00006 -0.00006 1.25547 D16 -2.96077 -0.00000 0.00000 -0.00005 -0.00005 -2.96081 D17 -0.83149 -0.00000 0.00000 -0.00004 -0.00004 -0.83153 D18 -1.51298 -0.00000 0.00000 0.00002 0.00002 -1.51296 D19 0.55391 -0.00000 0.00000 0.00004 0.00004 0.55395 D20 2.68319 -0.00000 0.00000 0.00004 0.00004 2.68323 D21 0.23573 0.00000 0.00000 0.00040 0.00040 0.23613 D22 -2.83024 0.00000 0.00000 0.00109 0.00109 -2.82916 D23 -2.83701 0.00000 0.00000 0.00260 0.00260 -2.83441 D24 0.38020 0.00000 0.00000 0.00329 0.00329 0.38348 D25 -0.86504 -0.00000 0.00000 -0.00031 -0.00031 -0.86534 D26 -2.99554 -0.00000 0.00000 -0.00030 -0.00030 -2.99585 D27 1.20943 -0.00000 0.00000 -0.00035 -0.00035 1.20908 D28 2.21323 -0.00000 0.00000 -0.00233 -0.00233 2.21090 D29 0.08273 -0.00000 0.00000 -0.00233 -0.00233 0.08040 D30 -1.99548 -0.00000 0.00000 -0.00238 -0.00238 -1.99786 D31 1.93898 0.00000 0.00000 -0.00107 -0.00107 1.93790 D32 -2.29091 -0.00000 0.00000 -0.00099 -0.00099 -2.29190 D33 -0.19652 -0.00000 0.00000 -0.00099 -0.00099 -0.19750 D34 -1.27414 -0.00000 0.00000 -0.00170 -0.00170 -1.27584 D35 0.77916 -0.00000 0.00000 -0.00161 -0.00161 0.77754 D36 2.87355 -0.00000 0.00000 -0.00161 -0.00161 2.87194 D37 3.04810 0.00000 0.00000 -0.00007 -0.00007 3.04803 D38 -1.17603 -0.00000 0.00000 -0.00010 -0.00010 -1.17614 D39 0.92170 0.00000 0.00000 -0.00009 -0.00009 0.92161 D40 0.94689 0.00000 0.00000 -0.00004 -0.00004 0.94685 D41 3.00594 -0.00000 0.00000 -0.00007 -0.00007 3.00588 D42 -1.17951 0.00000 0.00000 -0.00005 -0.00005 -1.17956 D43 -1.10166 0.00000 0.00000 -0.00005 -0.00005 -1.10171 D44 0.95739 -0.00000 0.00000 -0.00008 -0.00008 0.95731 D45 3.05513 0.00000 0.00000 -0.00006 -0.00006 3.05507 D46 3.13607 -0.00000 0.00000 0.00004 0.00004 3.13612 D47 1.07146 -0.00000 0.00000 0.00004 0.00004 1.07150 D48 -1.02984 -0.00000 0.00000 0.00005 0.00005 -1.02979 D49 1.01223 0.00000 0.00000 0.00003 0.00003 1.01227 D50 -1.05238 0.00000 0.00000 0.00003 0.00003 -1.05235 D51 3.12950 0.00000 0.00000 0.00004 0.00004 3.12954 D52 -1.05053 -0.00000 0.00000 0.00006 0.00006 -1.05048 D53 -3.11515 -0.00000 0.00000 0.00006 0.00006 -3.11509 D54 1.06674 -0.00000 0.00000 0.00006 0.00006 1.06680 D55 0.98151 -0.00000 0.00000 0.00009 0.00009 0.98160 D56 3.12833 -0.00000 0.00000 0.00005 0.00005 3.12838 D57 -1.10526 -0.00000 0.00000 0.00013 0.00013 -1.10513 D58 3.10334 -0.00000 0.00000 0.00007 0.00007 3.10341 D59 -1.03302 -0.00000 0.00000 0.00002 0.00002 -1.03300 D60 1.01657 0.00000 0.00000 0.00010 0.00010 1.01668 D61 -1.12386 -0.00000 0.00000 0.00009 0.00009 -1.12377 D62 1.02296 -0.00000 0.00000 0.00004 0.00004 1.02301 D63 3.07256 -0.00000 0.00000 0.00013 0.00013 3.07268 D64 -2.86351 0.00000 0.00000 0.00005 0.00005 -2.86346 D65 1.35904 0.00000 0.00000 0.00002 0.00002 1.35906 D66 -0.73702 -0.00000 0.00000 -0.00000 -0.00000 -0.73702 D67 1.27359 0.00000 0.00000 0.00014 0.00014 1.27373 D68 -0.78703 0.00000 0.00000 0.00010 0.00010 -0.78693 D69 -2.88310 0.00000 0.00000 0.00008 0.00008 -2.88301 D70 -0.76591 -0.00000 0.00000 0.00003 0.00003 -0.76588 D71 -2.82654 -0.00000 0.00000 0.00000 0.00000 -2.82654 D72 1.36058 -0.00000 0.00000 -0.00002 -0.00002 1.36056 D73 -0.87754 -0.00000 0.00000 -0.00017 -0.00017 -0.87771 D74 -2.94572 -0.00000 0.00000 -0.00009 -0.00009 -2.94581 D75 1.22112 0.00000 0.00000 -0.00017 -0.00017 1.22095 D76 1.23298 0.00000 0.00000 -0.00019 -0.00019 1.23279 D77 -0.83520 -0.00000 0.00000 -0.00011 -0.00011 -0.83531 D78 -2.95154 0.00000 0.00000 -0.00019 -0.00019 -2.95173 D79 -2.98279 -0.00000 0.00000 -0.00017 -0.00017 -2.98296 D80 1.23221 -0.00000 0.00000 -0.00009 -0.00009 1.23212 D81 -0.88413 0.00000 0.00000 -0.00017 -0.00017 -0.88430 D82 -0.68677 0.00000 0.00000 0.00143 0.00143 -0.68535 D83 1.40653 -0.00000 0.00000 0.00132 0.00132 1.40786 D84 -2.83631 -0.00000 0.00000 0.00140 0.00140 -2.83491 D85 1.40233 0.00000 0.00000 0.00141 0.00141 1.40375 D86 -2.78754 -0.00000 0.00000 0.00131 0.00131 -2.78624 D87 -0.74720 -0.00000 0.00000 0.00138 0.00138 -0.74582 D88 -2.81502 0.00000 0.00000 0.00137 0.00137 -2.81366 D89 -0.72172 -0.00000 0.00000 0.00126 0.00126 -0.72045 D90 1.31863 -0.00000 0.00000 0.00134 0.00134 1.31996 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.005915 0.001800 NO RMS Displacement 0.001329 0.001200 NO Predicted change in Energy=-2.858823D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.4813 -DE/DX = 0.0 ! ! R2 R(1,5) 1.073 -DE/DX = 0.0 ! ! R3 R(1,28) 1.5123 -DE/DX = 0.0 ! ! R4 R(2,3) 1.483 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0733 -DE/DX = 0.0 ! ! R6 R(2,7) 1.5122 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4505 -DE/DX = 0.0 ! ! R8 R(3,16) 1.5144 -DE/DX = 0.0 ! ! R9 R(4,19) 1.5209 -DE/DX = 0.0 ! ! R10 R(7,8) 1.0902 -DE/DX = 0.0 ! ! R11 R(7,9) 1.0844 -DE/DX = 0.0 ! ! R12 R(7,10) 1.5465 -DE/DX = 0.0 ! ! R13 R(10,11) 1.085 -DE/DX = 0.0 ! ! R14 R(10,12) 1.0855 -DE/DX = 0.0 ! ! R15 R(10,13) 1.5407 -DE/DX = 0.0 ! ! R16 R(13,14) 1.0852 -DE/DX = 0.0 ! ! R17 R(13,15) 1.0857 -DE/DX = 0.0 ! ! R18 R(13,16) 1.5505 -DE/DX = 0.0 ! ! R19 R(16,17) 1.0819 -DE/DX = 0.0 ! ! R20 R(16,18) 1.0887 -DE/DX = 0.0 ! ! R21 R(19,20) 1.0876 -DE/DX = 0.0 ! ! R22 R(19,21) 1.0869 -DE/DX = 0.0 ! ! R23 R(19,22) 1.5471 -DE/DX = 0.0 ! ! R24 R(22,23) 1.0842 -DE/DX = 0.0 ! ! R25 R(22,24) 1.0852 -DE/DX = 0.0 ! ! R26 R(22,25) 1.5405 -DE/DX = 0.0 ! ! R27 R(25,26) 1.0854 -DE/DX = 0.0 ! ! R28 R(25,27) 1.084 -DE/DX = 0.0 ! ! R29 R(25,28) 1.5471 -DE/DX = 0.0 ! ! R30 R(28,29) 1.0873 -DE/DX = 0.0 ! ! R31 R(28,30) 1.0884 -DE/DX = 0.0 ! ! A1 A(4,1,5) 120.0079 -DE/DX = 0.0 ! ! A2 A(4,1,28) 119.8127 -DE/DX = 0.0 ! ! A3 A(5,1,28) 119.9533 -DE/DX = 0.0 ! ! A4 A(3,2,6) 119.4592 -DE/DX = 0.0 ! ! A5 A(3,2,7) 117.1707 -DE/DX = 0.0 ! ! A6 A(6,2,7) 119.8093 -DE/DX = 0.0 ! ! A7 A(2,3,4) 123.0123 -DE/DX = 0.0 ! ! A8 A(2,3,16) 114.2692 -DE/DX = 0.0 ! ! A9 A(4,3,16) 122.6064 -DE/DX = 0.0 ! ! A10 A(1,4,3) 122.2583 -DE/DX = 0.0 ! ! A11 A(1,4,19) 116.5886 -DE/DX = 0.0 ! ! A12 A(3,4,19) 121.0179 -DE/DX = 0.0 ! ! A13 A(2,7,8) 109.8884 -DE/DX = 0.0 ! ! A14 A(2,7,9) 110.5483 -DE/DX = 0.0 ! ! A15 A(2,7,10) 110.2105 -DE/DX = 0.0 ! ! A16 A(8,7,9) 107.4415 -DE/DX = 0.0 ! ! A17 A(8,7,10) 108.5444 -DE/DX = 0.0 ! ! A18 A(9,7,10) 110.1438 -DE/DX = 0.0 ! ! A19 A(7,10,11) 109.8394 -DE/DX = 0.0 ! ! A20 A(7,10,12) 109.0667 -DE/DX = 0.0 ! ! A21 A(7,10,13) 110.7792 -DE/DX = 0.0 ! ! A22 A(11,10,12) 107.8272 -DE/DX = 0.0 ! ! A23 A(11,10,13) 110.0893 -DE/DX = 0.0 ! ! A24 A(12,10,13) 109.1781 -DE/DX = 0.0 ! ! A25 A(10,13,14) 109.9922 -DE/DX = 0.0 ! ! A26 A(10,13,15) 109.481 -DE/DX = 0.0 ! ! A27 A(10,13,16) 110.8566 -DE/DX = 0.0 ! ! A28 A(14,13,15) 107.813 -DE/DX = 0.0 ! ! A29 A(14,13,16) 109.5508 -DE/DX = 0.0 ! ! A30 A(15,13,16) 109.0871 -DE/DX = 0.0 ! ! A31 A(3,16,13) 110.1357 -DE/DX = 0.0 ! ! A32 A(3,16,17) 111.3801 -DE/DX = 0.0 ! ! A33 A(3,16,18) 109.3995 -DE/DX = 0.0 ! ! A34 A(13,16,17) 109.7969 -DE/DX = 0.0 ! ! A35 A(13,16,18) 108.2427 -DE/DX = 0.0 ! ! A36 A(17,16,18) 107.8026 -DE/DX = 0.0 ! ! A37 A(4,19,20) 110.7292 -DE/DX = 0.0 ! ! A38 A(4,19,21) 109.031 -DE/DX = 0.0 ! ! A39 A(4,19,22) 111.4163 -DE/DX = 0.0 ! ! A40 A(20,19,21) 107.1509 -DE/DX = 0.0 ! ! A41 A(20,19,22) 109.6729 -DE/DX = 0.0 ! ! A42 A(21,19,22) 108.7216 -DE/DX = 0.0 ! ! A43 A(19,22,23) 109.3273 -DE/DX = 0.0 ! ! A44 A(19,22,24) 109.9773 -DE/DX = 0.0 ! ! A45 A(19,22,25) 109.8363 -DE/DX = 0.0 ! ! A46 A(23,22,24) 107.7101 -DE/DX = 0.0 ! ! A47 A(23,22,25) 110.85 -DE/DX = 0.0 ! ! A48 A(24,22,25) 109.1105 -DE/DX = 0.0 ! ! A49 A(22,25,26) 109.0398 -DE/DX = 0.0 ! ! A50 A(22,25,27) 110.929 -DE/DX = 0.0 ! ! A51 A(22,25,28) 109.3775 -DE/DX = 0.0 ! ! A52 A(26,25,27) 107.7387 -DE/DX = 0.0 ! ! A53 A(26,25,28) 109.9332 -DE/DX = 0.0 ! ! A54 A(27,25,28) 109.8 -DE/DX = 0.0 ! ! A55 A(1,28,25) 110.6252 -DE/DX = 0.0 ! ! A56 A(1,28,29) 109.0971 -DE/DX = 0.0 ! ! A57 A(1,28,30) 111.0648 -DE/DX = 0.0 ! ! A58 A(25,28,29) 108.9636 -DE/DX = 0.0 ! ! A59 A(25,28,30) 110.1309 -DE/DX = 0.0 ! ! A60 A(29,28,30) 106.8579 -DE/DX = 0.0 ! ! D1 D(5,1,4,3) 41.4979 -DE/DX = 0.0 ! ! D2 D(5,1,4,19) -142.6914 -DE/DX = 0.0 ! ! D3 D(28,1,4,3) -133.0364 -DE/DX = 0.0 ! ! D4 D(28,1,4,19) 42.7743 -DE/DX = 0.0 ! ! D5 D(4,1,28,25) -14.9671 -DE/DX = 0.0 ! ! D6 D(4,1,28,29) -134.8187 -DE/DX = 0.0 ! ! D7 D(4,1,28,30) 107.651 -DE/DX = 0.0 ! ! D8 D(5,1,28,25) 170.4956 -DE/DX = 0.0 ! ! D9 D(5,1,28,29) 50.644 -DE/DX = 0.0 ! ! D10 D(5,1,28,30) -66.8863 -DE/DX = 0.0 ! ! D11 D(6,2,3,4) 29.6356 -DE/DX = 0.0 ! ! D12 D(6,2,3,16) -154.1257 -DE/DX = 0.0 ! ! D13 D(7,2,3,4) -129.0611 -DE/DX = 0.0 ! ! D14 D(7,2,3,16) 47.1776 -DE/DX = 0.0 ! ! D15 D(3,2,7,8) 71.9329 -DE/DX = 0.0 ! ! D16 D(3,2,7,9) -169.6422 -DE/DX = 0.0 ! ! D17 D(3,2,7,10) -47.6434 -DE/DX = 0.0 ! ! D18 D(6,2,7,8) -86.686 -DE/DX = 0.0 ! ! D19 D(6,2,7,9) 31.739 -DE/DX = 0.0 ! ! D20 D(6,2,7,10) 153.7378 -DE/DX = 0.0 ! ! D21 D(2,3,4,1) 13.5294 -DE/DX = 0.0 ! ! D22 D(2,3,4,19) -162.0989 -DE/DX = 0.0 ! ! D23 D(16,3,4,1) -162.3997 -DE/DX = 0.0 ! ! D24 D(16,3,4,19) 21.972 -DE/DX = 0.0 ! ! D25 D(2,3,16,13) -49.5805 -DE/DX = 0.0 ! ! D26 D(2,3,16,17) -171.6494 -DE/DX = 0.0 ! ! D27 D(2,3,16,18) 69.2752 -DE/DX = 0.0 ! ! D28 D(4,3,16,13) 126.6754 -DE/DX = 0.0 ! ! D29 D(4,3,16,17) 4.6065 -DE/DX = 0.0 ! ! D30 D(4,3,16,18) -114.4688 -DE/DX = 0.0 ! ! D31 D(1,4,19,20) 111.0336 -DE/DX = 0.0 ! ! D32 D(1,4,19,21) -131.3163 -DE/DX = 0.0 ! ! D33 D(1,4,19,22) -11.3162 -DE/DX = 0.0 ! ! D34 D(3,4,19,20) -73.1001 -DE/DX = 0.0 ! ! D35 D(3,4,19,21) 44.55 -DE/DX = 0.0 ! ! D36 D(3,4,19,22) 164.5501 -DE/DX = 0.0 ! ! D37 D(2,7,10,11) 174.639 -DE/DX = 0.0 ! ! D38 D(2,7,10,12) -67.3877 -DE/DX = 0.0 ! ! D39 D(2,7,10,13) 52.8046 -DE/DX = 0.0 ! ! D40 D(8,7,10,11) 54.2508 -DE/DX = 0.0 ! ! D41 D(8,7,10,12) 172.224 -DE/DX = 0.0 ! ! D42 D(8,7,10,13) -67.5837 -DE/DX = 0.0 ! ! D43 D(9,7,10,11) -63.1232 -DE/DX = 0.0 ! ! D44 D(9,7,10,12) 54.85 -DE/DX = 0.0 ! ! D45 D(9,7,10,13) 175.0423 -DE/DX = 0.0 ! ! D46 D(7,10,13,14) 179.6863 -DE/DX = 0.0 ! ! D47 D(7,10,13,15) 61.3924 -DE/DX = 0.0 ! ! D48 D(7,10,13,16) -59.0026 -DE/DX = 0.0 ! ! D49 D(11,10,13,14) 57.9985 -DE/DX = 0.0 ! ! D50 D(11,10,13,15) -60.2953 -DE/DX = 0.0 ! ! D51 D(11,10,13,16) 179.3096 -DE/DX = 0.0 ! ! D52 D(12,10,13,14) -60.1879 -DE/DX = 0.0 ! ! D53 D(12,10,13,15) -178.4817 -DE/DX = 0.0 ! ! D54 D(12,10,13,16) 61.1232 -DE/DX = 0.0 ! ! D55 D(10,13,16,3) 56.2417 -DE/DX = 0.0 ! ! D56 D(10,13,16,17) 179.2429 -DE/DX = 0.0 ! ! D57 D(10,13,16,18) -63.3194 -DE/DX = 0.0 ! ! D58 D(14,13,16,3) 177.8122 -DE/DX = 0.0 ! ! D59 D(14,13,16,17) -59.1865 -DE/DX = 0.0 ! ! D60 D(14,13,16,18) 58.2512 -DE/DX = 0.0 ! ! D61 D(15,13,16,3) -64.3873 -DE/DX = 0.0 ! ! D62 D(15,13,16,17) 58.614 -DE/DX = 0.0 ! ! D63 D(15,13,16,18) 176.0517 -DE/DX = 0.0 ! ! D64 D(4,19,22,23) -164.0644 -DE/DX = 0.0 ! ! D65 D(4,19,22,24) 77.8685 -DE/DX = 0.0 ! ! D66 D(4,19,22,25) -42.2282 -DE/DX = 0.0 ! ! D67 D(20,19,22,23) 72.9793 -DE/DX = 0.0 ! ! D68 D(20,19,22,24) -45.0878 -DE/DX = 0.0 ! ! D69 D(20,19,22,25) -165.1845 -DE/DX = 0.0 ! ! D70 D(21,19,22,23) -43.8817 -DE/DX = 0.0 ! ! D71 D(21,19,22,24) -161.9488 -DE/DX = 0.0 ! ! D72 D(21,19,22,25) 77.9545 -DE/DX = 0.0 ! ! D73 D(19,22,25,26) -50.2892 -DE/DX = 0.0 ! ! D74 D(19,22,25,27) -168.7827 -DE/DX = 0.0 ! ! D75 D(19,22,25,28) 69.9553 -DE/DX = 0.0 ! ! D76 D(23,22,25,26) 70.6339 -DE/DX = 0.0 ! ! D77 D(23,22,25,27) -47.8596 -DE/DX = 0.0 ! ! D78 D(23,22,25,28) -169.1216 -DE/DX = 0.0 ! ! D79 D(24,22,25,26) -170.9112 -DE/DX = 0.0 ! ! D80 D(24,22,25,27) 70.5953 -DE/DX = 0.0 ! ! D81 D(24,22,25,28) -50.6667 -DE/DX = 0.0 ! ! D82 D(22,25,28,1) -39.2675 -DE/DX = 0.0 ! ! D83 D(22,25,28,29) 80.6642 -DE/DX = 0.0 ! ! D84 D(22,25,28,30) -162.4284 -DE/DX = 0.0 ! ! D85 D(26,25,28,1) 80.4287 -DE/DX = 0.0 ! ! D86 D(26,25,28,29) -159.6395 -DE/DX = 0.0 ! ! D87 D(26,25,28,30) -42.7321 -DE/DX = 0.0 ! ! D88 D(27,25,28,1) -161.2107 -DE/DX = 0.0 ! ! D89 D(27,25,28,29) -41.279 -DE/DX = 0.0 ! ! 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03,-0.00000052,0.00000113,-0.00000083,-0.00000428,-0.00000216,-0.00000 199,0.00000024,0.00000005,0.00000174,0.00000067,-0.00000152\\\@ THOSE WHO TRY TO PASS CHEMISTRY OFF AS A NEW SCIENCE SHOW HOW LITTLE KNOWLEDGE THEY HAVE OF THE CHARACTER AND LITERATURE OF THE ANCIENTS. -- NICOLAS LEFEVRE "COURS DE CHYMIE" J.-N.LELOUP, PARIS, 1751 Job cpu time: 0 days 2 hours 17 minutes 47.4 seconds. Elapsed time: 0 days 0 hours 5 minutes 44.5 seconds. File lengths (MBytes): RWF= 1394 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Fri Mar 23 10:57:33 2018.