Entering Gaussian System, Link 0=/home/modules/software/Gaussian/g16/g16 Input=sp_notdiffuse.in Output=sp_notdiffuse.log Initial command: /home/modules/software/Gaussian/g16/l1.exe "/tmp/Gau-74049.inp" -scrdir="/tmp/" Entering Link 1 = /home/modules/software/Gaussian/g16/l1.exe PID= 74050. 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 25-Sep-2025 ****************************************** %NProcShared=24 Will use up to 24 processors via shared memory. %OldChk=opt.chk %Chk=sp_notdiffuse.chk Copying data from "opt.chk" to current chk file "sp_notdiffuse.chk" IOpt= 2 FromEx=T IUOpen= 4 IOptOp= 5 NList= 0 IFRang= 0 IUIn= 4 IUOut= 2. ---------------------------------------------------------------- #T WB97XD/6-311G(d,p) Geom=(AllCheck,Step=-1) Guess=Read scf=xqc ---------------------------------------------------------------- Structure from the checkpoint file: "sp_notdiffuse.chk" --------------------- optimizing compound 2 --------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). Recover coordinates from OT file, step 1 job 1. O,0,0.2315191607,-2.4796579434,0.0590862146 O,0,2.8679838722,-1.227570736,-0.6485447338 C,0,2.6565061338,-2.5337735391,-0.0891339819 C,0,1.4378963964,-2.4993362095,0.8311652445 C,0,-0.9090133812,-2.2769913935,0.902273645 C,0,-2.1945688582,-2.3393597309,0.0793774294 O,0,-2.3773577525,-1.1040519848,-0.6314054727 C,0,-5.9668969385,-0.3819809202,-0.2541799373 C,0,-5.8910632098,0.8248201995,0.4473289452 C,0,-4.6544344073,1.4147738573,0.7283597324 C,0,-3.4763610185,0.7802925565,0.3367717748 C,0,-3.5409121591,-0.4722520592,-0.2748603244 C,0,-4.7797461492,-1.0467607802,-0.5776959659 O,0,-2.2478242902,1.3006019251,0.6419261899 C,0,-2.0440472867,2.6265049993,0.1303508737 C,0,-0.8178516236,2.6280295346,-0.7811270717 O,0,0.3820162083,2.5847322642,-0.0004182972 C,0,1.5307420873,2.4131313651,-0.8390215846 C,0,2.8076360554,2.4311893682,-0.0001364185 O,0,2.9733410607,1.1654139414,0.6593384396 C,0,4.0902169068,-0.699079389,-0.3288658573 C,0,4.1428375721,0.5461061597,0.3037721337 C,0,5.3766131132,1.1114195743,0.6360604463 C,0,6.5581531528,0.4594164719,0.2807020803 C,0,6.5068172242,-0.7600166512,-0.39599698 C,0,5.2740887973,-1.3378229454,-0.7057333612 N,0,-7.2004361381,-1.0265642825,-0.4139834708 H,0,3.5183987365,-2.8869352967,0.4909531153 H,0,2.4906866514,-3.2236510677,-0.9236240922 H,0,1.4784133342,-1.6167021621,1.4788687038 H,0,1.4276461037,-3.4052247135,1.4486159991 H,0,-0.8203500173,-1.3055022942,1.4010497652 H,0,-0.9288192351,-3.0745849153,1.6536916724 H,0,-3.0303404904,-2.5591534888,0.7561618327 H,0,-2.1343933511,-3.1388286981,-0.6672173358 H,0,-6.7986144734,1.3172778674,0.7868255994 H,0,-4.6197414634,2.3516421678,1.2757493627 H,0,-4.8140616612,-2.0157996301,-1.0646835719 H,0,-1.8883237324,3.2890087428,0.9885532007 H,0,-2.9036672346,2.9909135114,-0.4455486521 H,0,-0.8054772577,3.5529419763,-1.3688793094 H,0,-0.8505082979,1.7658941131,-1.456770157 H,0,1.5622370528,3.2431193712,-1.5541411085 H,0,1.4435053203,1.4650869282,-1.3813055068 H,0,2.7451598284,3.1993643071,0.7783343875 H,0,3.6515994786,2.672205375,-0.6593697504 H,0,5.4195007606,2.055372871,1.1712660377 H,0,7.5186533655,0.9037566875,0.528419328 H,0,7.4274956512,-1.2607796976,-0.6840444946 H,0,5.2412825503,-2.2788349707,-1.2468489176 H,0,-7.9919131604,-0.3922539146,-0.4577211621 H,0,-7.2124160091,-1.7079856335,-1.1667743092 Recover connectivity data from disk. ---------------------------- ! Current Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.4324 ! ! R2 R(1,5) 1.4328 ! ! R3 R(2,3) 1.4366 ! ! R4 R(2,21) 1.3694 ! ! R5 R(3,4) 1.5275 ! ! R6 R(3,28) 1.0973 ! ! R7 R(3,29) 1.0954 ! ! R8 R(4,30) 1.0955 ! ! R9 R(4,31) 1.0964 ! ! R10 R(5,6) 1.5276 ! ! R11 R(5,32) 1.0956 ! ! R12 R(5,33) 1.096 ! ! R13 R(6,7) 1.4369 ! ! R14 R(6,34) 1.0977 ! ! R15 R(6,35) 1.0955 ! ! R16 R(7,12) 1.3712 ! ! R17 R(8,9) 1.3979 ! ! R18 R(8,13) 1.3985 ! ! R19 R(8,27) 1.4009 ! ! R20 R(9,10) 1.3987 ! ! R21 R(9,36) 1.0869 ! ! R22 R(10,11) 1.3942 ! ! R23 R(10,37) 1.0856 ! ! R24 R(11,12) 1.3954 ! ! R25 R(11,14) 1.3686 ! ! R26 R(12,13) 1.3987 ! ! R27 R(13,38) 1.0851 ! ! R28 R(14,15) 1.4357 ! ! R29 R(15,16) 1.5279 ! ! R30 R(15,39) 1.0953 ! ! R31 R(15,40) 1.097 ! ! R32 R(16,17) 1.4322 ! ! R33 R(16,41) 1.0959 ! ! R34 R(16,42) 1.0958 ! ! R35 R(17,18) 1.4326 ! ! R36 R(18,19) 1.5279 ! ! R37 R(18,43) 1.096 ! ! R38 R(18,44) 1.0957 ! ! R39 R(19,20) 1.4369 ! ! R40 R(19,45) 1.0955 ! ! R41 R(19,46) 1.0977 ! ! R42 R(20,22) 1.3703 ! ! R43 R(21,22) 1.3977 ! ! R44 R(21,26) 1.397 ! ! R45 R(22,23) 1.3972 ! ! R46 R(23,24) 1.3955 ! ! R47 R(23,47) 1.086 ! ! R48 R(24,25) 1.3956 ! ! R49 R(24,48) 1.0869 ! ! R50 R(25,26) 1.3962 ! ! R51 R(25,49) 1.0869 ! ! R52 R(26,50) 1.086 ! ! R53 R(27,51) 1.0152 ! ! R54 R(27,52) 1.0155 ! ! A1 A(4,1,5) 110.8027 ! ! A2 A(3,2,21) 113.0399 ! ! A3 A(2,3,4) 109.3632 ! ! A4 A(2,3,28) 112.5109 ! ! A5 A(2,3,29) 107.3541 ! ! A6 A(4,3,28) 108.3842 ! ! A7 A(4,3,29) 110.6365 ! ! A8 A(28,3,29) 108.5994 ! ! A9 A(1,4,3) 110.3321 ! ! A10 A(1,4,30) 109.8006 ! ! A11 A(1,4,31) 107.8807 ! ! A12 A(3,4,30) 110.1738 ! ! A13 A(3,4,31) 109.1566 ! ! A14 A(30,4,31) 109.4557 ! ! A15 A(1,5,6) 110.31 ! ! A16 A(1,5,32) 109.2026 ! ! A17 A(1,5,33) 108.3564 ! ! A18 A(6,5,32) 110.4581 ! ! A19 A(6,5,33) 108.9292 ! ! A20 A(32,5,33) 109.5498 ! ! A21 A(5,6,7) 109.7806 ! ! A22 A(5,6,34) 108.4693 ! ! A23 A(5,6,35) 110.5283 ! ! A24 A(7,6,34) 112.3515 ! ! A25 A(7,6,35) 107.293 ! ! A26 A(34,6,35) 108.4143 ! ! A27 A(6,7,12) 112.0523 ! ! A28 A(9,8,13) 118.7102 ! ! A29 A(9,8,27) 120.1458 ! ! A30 A(13,8,27) 120.1538 ! ! A31 A(8,9,10) 120.8582 ! ! A32 A(8,9,36) 120.1701 ! ! A33 A(10,9,36) 118.9712 ! ! A34 A(9,10,11) 119.9143 ! ! A35 A(9,10,37) 119.5755 ! ! A36 A(11,10,37) 120.4877 ! ! A37 A(10,11,12) 119.5066 ! ! A38 A(10,11,14) 121.5243 ! ! A39 A(12,11,14) 118.7183 ! ! A40 A(7,12,11) 119.2301 ! ! A41 A(7,12,13) 120.3986 ! ! A42 A(11,12,13) 120.3018 ! ! A43 A(8,13,12) 120.4301 ! ! A44 A(8,13,38) 120.0982 ! ! A45 A(12,13,38) 119.4716 ! ! A46 A(11,14,15) 113.519 ! ! A47 A(14,15,16) 109.1114 ! ! A48 A(14,15,39) 107.433 ! ! A49 A(14,15,40) 112.4962 ! ! A50 A(16,15,39) 110.6543 ! ! A51 A(16,15,40) 108.3835 ! ! A52 A(39,15,40) 108.7731 ! ! A53 A(15,16,17) 110.3131 ! ! A54 A(15,16,41) 109.2595 ! ! A55 A(15,16,42) 110.0671 ! ! A56 A(17,16,41) 107.9634 ! ! A57 A(17,16,42) 109.7117 ! ! A58 A(41,16,42) 109.4902 ! ! A59 A(16,17,18) 110.8742 ! ! A60 A(17,18,19) 110.3229 ! ! A61 A(17,18,43) 108.317 ! ! A62 A(17,18,44) 109.2402 ! ! A63 A(19,18,43) 108.9817 ! ! A64 A(19,18,44) 110.396 ! ! A65 A(43,18,44) 109.5484 ! ! A66 A(18,19,20) 109.7527 ! ! A67 A(18,19,45) 110.536 ! ! A68 A(18,19,46) 108.3848 ! ! A69 A(20,19,45) 107.3472 ! ! A70 A(20,19,46) 112.358 ! ! A71 A(45,19,46) 108.4612 ! ! A72 A(19,20,22) 112.1772 ! ! A73 A(2,21,22) 118.8868 ! ! A74 A(2,21,26) 121.1262 ! ! A75 A(22,21,26) 119.8379 ! ! A76 A(20,22,21) 119.2069 ! ! A77 A(20,22,23) 120.6014 ! ! A78 A(21,22,23) 120.0895 ! ! A79 A(22,23,24) 119.8706 ! ! A80 A(22,23,47) 120.2498 ! ! A81 A(24,23,47) 119.8796 ! ! A82 A(23,24,25) 120.0387 ! ! A83 A(23,24,48) 119.9451 ! ! A84 A(25,24,48) 120.0159 ! ! A85 A(24,25,26) 120.1097 ! ! A86 A(24,25,49) 119.9948 ! ! A87 A(26,25,49) 119.8954 ! ! A88 A(21,26,25) 119.9439 ! ! A89 A(21,26,50) 120.3317 ! ! A90 A(25,26,50) 119.7223 ! ! A91 A(8,27,51) 113.8214 ! ! A92 A(8,27,52) 113.8097 ! ! A93 A(51,27,52) 112.2178 ! ! D1 D(5,1,4,3) -172.6846 ! ! D2 D(5,1,4,30) -51.0631 ! ! D3 D(5,1,4,31) 68.1546 ! ! D4 D(4,1,5,6) -176.702 ! ! D5 D(4,1,5,32) 61.7269 ! ! D6 D(4,1,5,33) -57.5417 ! ! D7 D(21,2,3,4) 119.9119 ! ! D8 D(21,2,3,28) -0.5865 ! ! D9 D(21,2,3,29) -120.0081 ! ! D10 D(3,2,21,22) -123.9738 ! ! D11 D(3,2,21,26) 60.4722 ! ! D12 D(2,3,4,1) 76.0276 ! ! D13 D(2,3,4,30) -45.3724 ! ! D14 D(2,3,4,31) -165.5898 ! ! D15 D(28,3,4,1) -160.9861 ! ! D16 D(28,3,4,30) 77.6138 ! ! D17 D(28,3,4,31) -42.6036 ! ! D18 D(29,3,4,1) -42.0189 ! ! D19 D(29,3,4,30) -163.4189 ! ! D20 D(29,3,4,31) 76.3637 ! ! D21 D(1,5,6,7) -77.8522 ! ! D22 D(1,5,6,34) 159.0412 ! ! D23 D(1,5,6,35) 40.3109 ! ! D24 D(32,5,6,7) 42.9712 ! ! D25 D(32,5,6,34) -80.1354 ! ! D26 D(32,5,6,35) 161.1343 ! ! D27 D(33,5,6,7) 163.3362 ! ! D28 D(33,5,6,34) 40.2297 ! ! D29 D(33,5,6,35) -78.5007 ! ! D30 D(5,6,7,12) -119.4011 ! ! D31 D(34,6,7,12) 1.3884 ! ! D32 D(35,6,7,12) 120.4487 ! ! D33 D(6,7,12,11) 116.8774 ! ! D34 D(6,7,12,13) -66.1432 ! ! D35 D(13,8,9,10) 5.0966 ! ! D36 D(13,8,9,36) -174.6511 ! ! D37 D(27,8,9,10) 173.7336 ! ! D38 D(27,8,9,36) -6.0141 ! ! D39 D(9,8,13,12) -3.8118 ! ! D40 D(9,8,13,38) 176.0404 ! ! D41 D(27,8,13,12) -172.4478 ! ! D42 D(27,8,13,38) 7.4043 ! ! D43 D(9,8,27,51) 30.9719 ! ! D44 D(9,8,27,52) 161.258 ! ! D45 D(13,8,27,51) -160.556 ! ! D46 D(13,8,27,52) -30.2699 ! ! D47 D(8,9,10,11) -1.6396 ! ! D48 D(8,9,10,37) -179.9192 ! ! D49 D(36,9,10,11) 178.1111 ! ! D50 D(36,9,10,37) -0.1686 ! ! D51 D(9,10,11,12) -3.1513 ! ! D52 D(9,10,11,14) -177.3244 ! ! D53 D(37,10,11,12) 175.1124 ! ! D54 D(37,10,11,14) 0.9393 ! ! D55 D(10,11,12,7) -178.5955 ! ! D56 D(10,11,12,13) 4.4221 ! ! D57 D(14,11,12,7) -4.2587 ! ! D58 D(14,11,12,13) 178.759 ! ! D59 D(10,11,14,15) -58.4543 ! ! D60 D(12,11,14,15) 127.328 ! ! D61 D(7,12,13,8) -177.8615 ! ! D62 D(7,12,13,38) 2.2854 ! ! D63 D(11,12,13,8) -0.9147 ! ! D64 D(11,12,13,38) 179.2323 ! ! D65 D(11,14,15,16) -121.8446 ! ! D66 D(11,14,15,39) 118.1499 ! ! D67 D(11,14,15,40) -1.5291 ! ! D68 D(14,15,16,17) -75.831 ! ! D69 D(14,15,16,41) 165.6339 ! ! D70 D(14,15,16,42) 45.3753 ! ! D71 D(39,15,16,17) 42.1683 ! ! D72 D(39,15,16,41) -76.3667 ! ! D73 D(39,15,16,42) 163.3747 ! ! D74 D(40,15,16,17) 161.3578 ! ! D75 D(40,15,16,41) 42.8227 ! ! D76 D(40,15,16,42) -77.4359 ! ! D77 D(15,16,17,18) 172.5944 ! ! D78 D(41,16,17,18) -68.0808 ! ! D79 D(42,16,17,18) 51.1767 ! ! D80 D(16,17,18,19) 177.4795 ! ! D81 D(16,17,18,43) 58.2716 ! ! D82 D(16,17,18,44) -60.9939 ! ! D83 D(17,18,19,20) 77.6974 ! ! D84 D(17,18,19,45) -40.5197 ! ! D85 D(17,18,19,46) -159.2601 ! ! D86 D(43,18,19,20) -163.4993 ! ! D87 D(43,18,19,45) 78.2835 ! ! D88 D(43,18,19,46) -40.4568 ! ! D89 D(44,18,19,20) -43.1409 ! ! D90 D(44,18,19,45) -161.3581 ! ! D91 D(44,18,19,46) 79.9016 ! ! D92 D(18,19,20,22) 120.1601 ! ! D93 D(45,19,20,22) -119.6641 ! ! D94 D(46,19,20,22) -0.5074 ! ! D95 D(19,20,22,21) -118.7309 ! ! D96 D(19,20,22,23) 64.9407 ! ! D97 D(2,21,22,20) 3.9281 ! ! D98 D(2,21,22,23) -179.7243 ! ! D99 D(26,21,22,20) 179.5407 ! ! D100 D(26,21,22,23) -4.1117 ! ! D101 D(2,21,26,25) 178.3973 ! ! D102 D(2,21,26,50) -1.073 ! ! D103 D(22,21,26,25) 2.8851 ! ! D104 D(22,21,26,50) -176.5852 ! ! D105 D(20,22,23,24) 179.216 ! ! D106 D(20,22,23,47) -0.6802 ! ! D107 D(21,22,23,24) 2.92 ! ! D108 D(21,22,23,47) -176.9762 ! ! D109 D(22,23,24,25) -0.5011 ! ! D110 D(22,23,24,48) 179.292 ! ! D111 D(47,23,24,25) 179.3954 ! ! D112 D(47,23,24,48) -0.8115 ! ! D113 D(23,24,25,26) -0.7201 ! ! D114 D(23,24,25,49) 179.1915 ! ! D115 D(48,24,25,26) 179.487 ! ! D116 D(48,24,25,49) -0.6014 ! ! D117 D(24,25,26,21) -0.4752 ! ! D118 D(24,25,26,50) 178.9983 ! ! D119 D(49,25,26,21) 179.6131 ! ! D120 D(49,25,26,50) -0.9134 ! -------------------------------------------------------------------------------- Framework group C1[X(C20H25NO6)] Deg. of freedom 150 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.231519 -2.479658 0.059086 2 8 0 2.867984 -1.227571 -0.648545 3 6 0 2.656506 -2.533774 -0.089134 4 6 0 1.437896 -2.499336 0.831165 5 6 0 -0.909013 -2.276991 0.902274 6 6 0 -2.194569 -2.339360 0.079377 7 8 0 -2.377358 -1.104052 -0.631405 8 6 0 -5.966897 -0.381981 -0.254180 9 6 0 -5.891063 0.824820 0.447329 10 6 0 -4.654434 1.414774 0.728360 11 6 0 -3.476361 0.780293 0.336772 12 6 0 -3.540912 -0.472252 -0.274860 13 6 0 -4.779746 -1.046761 -0.577696 14 8 0 -2.247824 1.300602 0.641926 15 6 0 -2.044047 2.626505 0.130351 16 6 0 -0.817852 2.628030 -0.781127 17 8 0 0.382016 2.584732 -0.000418 18 6 0 1.530742 2.413131 -0.839022 19 6 0 2.807636 2.431189 -0.000136 20 8 0 2.973341 1.165414 0.659338 21 6 0 4.090217 -0.699079 -0.328866 22 6 0 4.142838 0.546106 0.303772 23 6 0 5.376613 1.111420 0.636060 24 6 0 6.558153 0.459416 0.280702 25 6 0 6.506817 -0.760017 -0.395997 26 6 0 5.274089 -1.337823 -0.705733 27 7 0 -7.200436 -1.026564 -0.413983 28 1 0 3.518399 -2.886935 0.490953 29 1 0 2.490687 -3.223651 -0.923624 30 1 0 1.478413 -1.616702 1.478869 31 1 0 1.427646 -3.405225 1.448616 32 1 0 -0.820350 -1.305502 1.401050 33 1 0 -0.928819 -3.074585 1.653692 34 1 0 -3.030340 -2.559153 0.756162 35 1 0 -2.134393 -3.138829 -0.667217 36 1 0 -6.798614 1.317278 0.786826 37 1 0 -4.619741 2.351642 1.275749 38 1 0 -4.814062 -2.015800 -1.064684 39 1 0 -1.888324 3.289009 0.988553 40 1 0 -2.903667 2.990914 -0.445549 41 1 0 -0.805477 3.552942 -1.368879 42 1 0 -0.850508 1.765894 -1.456770 43 1 0 1.562237 3.243119 -1.554141 44 1 0 1.443505 1.465087 -1.381306 45 1 0 2.745160 3.199364 0.778334 46 1 0 3.651599 2.672205 -0.659370 47 1 0 5.419501 2.055373 1.171266 48 1 0 7.518653 0.903757 0.528419 49 1 0 7.427496 -1.260780 -0.684044 50 1 0 5.241283 -2.278835 -1.246849 51 1 0 -7.991913 -0.392254 -0.457721 52 1 0 -7.212416 -1.707986 -1.166774 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3917345 0.0856940 0.0728589 636 basis functions, 1064 primitive gaussians, 663 cartesian basis functions 100 alpha electrons 100 beta electrons nuclear repulsion energy 2500.9029899707 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 2500.8655024543 Hartrees. Initial guess from the checkpoint file: "sp_notdiffuse.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.995871 -0.076577 -0.004640 -0.048542 Ang= -10.42 deg. SCF Done: E(RwB97XD) = -1283.08767103 A.U. after 15 cycles NFock= 15 Conv=0.46D-08 -V/T= 2.0039 QCSCF skips out because SCF is already converged. ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.25717 -19.25502 -19.25224 -19.25059 -19.23290 Alpha occ. eigenvalues -- -19.23279 -14.43043 -10.33872 -10.33746 -10.33464 Alpha occ. eigenvalues -- -10.33391 -10.33264 -10.33059 -10.33049 -10.32534 Alpha occ. eigenvalues -- -10.32378 -10.32267 -10.32156 -10.32155 -10.32009 Alpha occ. eigenvalues -- -10.28696 -10.28656 -10.28605 -10.28533 -10.28472 Alpha occ. eigenvalues -- -10.27776 -10.27726 -1.16411 -1.15929 -1.14558 Alpha occ. eigenvalues -- -1.14040 -1.11822 -1.11631 -1.01761 -0.95185 Alpha occ. eigenvalues -- -0.93338 -0.87641 -0.87126 -0.85227 -0.84620 Alpha occ. eigenvalues -- -0.83457 -0.81689 -0.81277 -0.79204 -0.73681 Alpha occ. eigenvalues -- -0.72350 -0.72255 -0.70731 -0.68574 -0.68208 Alpha occ. eigenvalues -- -0.68150 -0.67730 -0.62794 -0.62472 -0.60908 Alpha occ. eigenvalues -- -0.60208 -0.59869 -0.58160 -0.58057 -0.57717 Alpha occ. eigenvalues -- -0.57098 -0.56785 -0.55717 -0.54566 -0.54498 Alpha occ. eigenvalues -- -0.54253 -0.53620 -0.52265 -0.52124 -0.51887 Alpha occ. eigenvalues -- -0.51614 -0.51497 -0.51150 -0.49267 -0.47994 Alpha occ. eigenvalues -- -0.47367 -0.47103 -0.46076 -0.45710 -0.45287 Alpha occ. eigenvalues -- -0.44867 -0.44596 -0.44269 -0.43602 -0.42899 Alpha occ. eigenvalues -- -0.42077 -0.41930 -0.40621 -0.40240 -0.38643 Alpha occ. eigenvalues -- -0.36723 -0.36252 -0.35919 -0.35092 -0.33285 Alpha occ. eigenvalues -- -0.33184 -0.31779 -0.31007 -0.29688 -0.26581 Alpha virt. eigenvalues -- 0.05880 0.06207 0.07427 0.09047 0.11958 Alpha virt. eigenvalues -- 0.12604 0.12928 0.13473 0.13899 0.14511 Alpha virt. eigenvalues -- 0.14636 0.14894 0.15757 0.16452 0.16906 Alpha virt. eigenvalues -- 0.17907 0.18114 0.18618 0.18877 0.19079 Alpha virt. eigenvalues -- 0.19438 0.19709 0.19926 0.20444 0.20760 Alpha virt. eigenvalues -- 0.21431 0.21537 0.21980 0.22358 0.22393 Alpha virt. eigenvalues -- 0.23299 0.23906 0.24119 0.24363 0.24829 Alpha virt. eigenvalues -- 0.25243 0.25784 0.26945 0.27490 0.29053 Alpha virt. eigenvalues -- 0.30080 0.31287 0.31925 0.32170 0.32814 Alpha virt. eigenvalues -- 0.33632 0.34606 0.36361 0.36592 0.37367 Alpha virt. eigenvalues -- 0.38108 0.38383 0.39652 0.40726 0.42656 Alpha virt. eigenvalues -- 0.43392 0.43563 0.44391 0.45479 0.45810 Alpha virt. eigenvalues -- 0.46264 0.46677 0.47220 0.47592 0.47914 Alpha virt. eigenvalues -- 0.48023 0.48707 0.48964 0.49250 0.49991 Alpha virt. eigenvalues -- 0.50313 0.50549 0.50807 0.51015 0.51334 Alpha virt. eigenvalues -- 0.51675 0.52340 0.52647 0.52973 0.53358 Alpha virt. eigenvalues -- 0.53712 0.53957 0.54387 0.54490 0.55173 Alpha virt. eigenvalues -- 0.55703 0.55807 0.56453 0.57017 0.57842 Alpha virt. eigenvalues -- 0.58284 0.58707 0.59069 0.59790 0.60227 Alpha virt. eigenvalues -- 0.60305 0.60919 0.61798 0.62134 0.62357 Alpha virt. eigenvalues -- 0.62586 0.63547 0.63823 0.64916 0.65365 Alpha virt. eigenvalues -- 0.65425 0.65627 0.66675 0.67148 0.67580 Alpha virt. eigenvalues -- 0.67584 0.68040 0.68375 0.68688 0.68867 Alpha virt. eigenvalues -- 0.69432 0.69456 0.69721 0.69875 0.70323 Alpha virt. eigenvalues -- 0.70818 0.71092 0.71367 0.72246 0.72347 Alpha virt. eigenvalues -- 0.72963 0.73465 0.74179 0.74580 0.75173 Alpha virt. eigenvalues -- 0.75781 0.75880 0.76065 0.77396 0.77913 Alpha virt. eigenvalues -- 0.78216 0.78530 0.80049 0.81010 0.81594 Alpha virt. eigenvalues -- 0.82832 0.83960 0.84617 0.85524 0.86860 Alpha virt. eigenvalues -- 0.87956 0.88541 0.88972 0.90125 0.90868 Alpha virt. eigenvalues -- 0.91272 0.91424 0.91873 0.93729 0.93863 Alpha virt. eigenvalues -- 0.94618 0.95814 0.96480 0.96825 0.97659 Alpha virt. eigenvalues -- 0.98488 0.99566 1.00090 1.01029 1.01822 Alpha virt. eigenvalues -- 1.03604 1.05889 1.06112 1.07645 1.09255 Alpha virt. eigenvalues -- 1.10030 1.10469 1.10798 1.11523 1.12070 Alpha virt. eigenvalues -- 1.12668 1.13079 1.13955 1.14778 1.15807 Alpha virt. eigenvalues -- 1.16243 1.17437 1.18040 1.19642 1.20408 Alpha virt. eigenvalues -- 1.20754 1.22592 1.23395 1.23970 1.24396 Alpha virt. eigenvalues -- 1.24714 1.25775 1.26984 1.29229 1.30265 Alpha virt. eigenvalues -- 1.31086 1.32291 1.34768 1.36555 1.36744 Alpha virt. eigenvalues -- 1.38326 1.39395 1.41598 1.41994 1.43306 Alpha virt. eigenvalues -- 1.43474 1.44485 1.44780 1.45456 1.45783 Alpha virt. eigenvalues -- 1.46364 1.48425 1.50758 1.51455 1.52162 Alpha virt. eigenvalues -- 1.52358 1.53463 1.54259 1.55544 1.55880 Alpha virt. eigenvalues -- 1.56265 1.57667 1.58315 1.58687 1.59418 Alpha virt. eigenvalues -- 1.59886 1.60910 1.61146 1.61859 1.62210 Alpha virt. eigenvalues -- 1.62379 1.62726 1.62998 1.63417 1.63592 Alpha virt. eigenvalues -- 1.63829 1.64475 1.64795 1.65187 1.65891 Alpha virt. eigenvalues -- 1.66808 1.67045 1.67694 1.67926 1.68224 Alpha virt. eigenvalues -- 1.68436 1.69018 1.69208 1.69719 1.70420 Alpha virt. eigenvalues -- 1.70928 1.71152 1.72089 1.72489 1.72764 Alpha virt. eigenvalues -- 1.73000 1.74376 1.74737 1.76395 1.76609 Alpha virt. eigenvalues -- 1.77056 1.77312 1.78511 1.79086 1.79558 Alpha virt. eigenvalues -- 1.80029 1.80687 1.82196 1.82243 1.83079 Alpha virt. eigenvalues -- 1.84111 1.84578 1.85098 1.86312 1.86594 Alpha virt. eigenvalues -- 1.87190 1.87475 1.90576 1.91282 1.92224 Alpha virt. eigenvalues -- 1.92767 1.93080 1.94617 1.95505 1.96137 Alpha virt. eigenvalues -- 1.96539 1.97547 1.98176 1.99217 1.99934 Alpha virt. eigenvalues -- 2.00270 2.01106 2.01420 2.01883 2.02528 Alpha virt. eigenvalues -- 2.02888 2.03777 2.04467 2.05141 2.05820 Alpha virt. eigenvalues -- 2.06418 2.07294 2.07849 2.08285 2.09825 Alpha virt. eigenvalues -- 2.10184 2.11078 2.12017 2.13394 2.14679 Alpha virt. eigenvalues -- 2.15359 2.15505 2.16378 2.17374 2.17732 Alpha virt. eigenvalues -- 2.17923 2.18176 2.21375 2.21729 2.22135 Alpha virt. eigenvalues -- 2.22630 2.24922 2.26020 2.27748 2.27908 Alpha virt. eigenvalues -- 2.28686 2.29655 2.31166 2.31842 2.32272 Alpha virt. eigenvalues -- 2.33490 2.33880 2.35848 2.36502 2.38051 Alpha virt. eigenvalues -- 2.39258 2.41100 2.42176 2.43227 2.46500 Alpha virt. eigenvalues -- 2.46762 2.47308 2.47926 2.51470 2.51691 Alpha virt. eigenvalues -- 2.52294 2.52553 2.54225 2.54989 2.55616 Alpha virt. eigenvalues -- 2.56237 2.56624 2.56808 2.58046 2.58261 Alpha virt. eigenvalues -- 2.58546 2.59160 2.59828 2.60580 2.60723 Alpha virt. eigenvalues -- 2.60976 2.62042 2.63406 2.63912 2.64191 Alpha virt. eigenvalues -- 2.65511 2.66683 2.68193 2.68542 2.69118 Alpha virt. eigenvalues -- 2.69204 2.69382 2.70454 2.71609 2.71939 Alpha virt. eigenvalues -- 2.72243 2.72789 2.73655 2.73902 2.75841 Alpha virt. eigenvalues -- 2.76819 2.80506 2.82865 2.83760 2.84068 Alpha virt. eigenvalues -- 2.84704 2.85436 2.86002 2.86346 2.86996 Alpha virt. eigenvalues -- 2.87538 2.88102 2.88598 2.88893 2.89830 Alpha virt. eigenvalues -- 2.90524 2.91513 2.91698 2.92614 2.93202 Alpha virt. eigenvalues -- 2.94206 2.94783 2.95462 2.96363 2.96831 Alpha virt. eigenvalues -- 2.99300 2.99534 3.00651 3.01703 3.02635 Alpha virt. eigenvalues -- 3.03970 3.04772 3.06056 3.08638 3.11410 Alpha virt. eigenvalues -- 3.12589 3.13408 3.16845 3.17278 3.17886 Alpha virt. eigenvalues -- 3.18394 3.20834 3.21082 3.22820 3.23047 Alpha virt. eigenvalues -- 3.25232 3.26580 3.28545 3.29363 3.29971 Alpha virt. eigenvalues -- 3.30502 3.32285 3.32726 3.33935 3.34540 Alpha virt. eigenvalues -- 3.35227 3.37934 3.38644 3.38735 3.39855 Alpha virt. eigenvalues -- 3.41809 3.42767 3.43497 3.44990 3.46804 Alpha virt. eigenvalues -- 3.47952 3.51540 3.52952 3.54093 3.57563 Alpha virt. eigenvalues -- 3.63631 3.64306 3.70453 3.73945 3.76427 Alpha virt. eigenvalues -- 3.77385 3.85544 3.86134 3.86680 3.87099 Alpha virt. eigenvalues -- 3.89528 3.94387 3.95377 3.95934 3.96942 Alpha virt. eigenvalues -- 4.01529 4.02220 4.03956 4.06213 4.09138 Alpha virt. eigenvalues -- 4.10429 4.11152 4.11664 4.16889 4.17278 Alpha virt. eigenvalues -- 4.17783 4.18885 4.21596 4.21618 4.21945 Alpha virt. eigenvalues -- 4.22271 4.22810 4.25100 4.26404 4.27878 Alpha virt. eigenvalues -- 4.34423 4.34466 4.85341 4.93429 4.94800 Alpha virt. eigenvalues -- 5.06168 5.08782 5.10844 5.12805 5.14375 Alpha virt. eigenvalues -- 5.24257 5.25745 5.34590 5.37380 5.38840 Alpha virt. eigenvalues -- 5.39429 5.45245 5.46332 5.75055 5.78020 Alpha virt. eigenvalues -- 5.80781 5.87045 5.92875 5.96544 23.57199 Alpha virt. eigenvalues -- 23.58926 23.91606 23.91836 23.94220 23.94597 Alpha virt. eigenvalues -- 23.94686 23.94844 23.95639 23.96123 24.01681 Alpha virt. eigenvalues -- 24.03821 24.06125 24.06710 24.18417 24.18764 Alpha virt. eigenvalues -- 24.21426 24.21611 24.29350 24.30590 35.74254 Alpha virt. eigenvalues -- 50.04155 50.06523 50.07049 50.07976 50.11183 Alpha virt. eigenvalues -- 50.11773 Condensed to atoms (all electrons): Mulliken charges: 1 1 O -0.385150 2 O -0.350744 3 C -0.082526 4 C 0.006120 5 C 0.005917 6 C -0.087278 7 O -0.354945 8 C 0.104174 9 C -0.100806 10 C -0.097438 11 C 0.114403 12 C 0.108832 13 C -0.078413 14 O -0.353645 15 C -0.078245 16 C 0.004751 17 O -0.384476 18 C 0.006456 19 C -0.084567 20 O -0.352580 21 C 0.127364 22 C 0.116612 23 C -0.092172 24 C -0.108372 25 C -0.107986 26 C -0.097452 27 N -0.491694 28 H 0.122232 29 H 0.130692 30 H 0.124182 31 H 0.090984 32 H 0.138101 33 H 0.084502 34 H 0.125533 35 H 0.128084 36 H 0.100056 37 H 0.120858 38 H 0.111364 39 H 0.127978 40 H 0.118862 41 H 0.089750 42 H 0.122738 43 H 0.085114 44 H 0.134860 45 H 0.130298 46 H 0.122510 47 H 0.121481 48 H 0.107789 49 H 0.107844 50 H 0.123416 51 H 0.212553 52 H 0.212076 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.385150 2 O -0.350744 3 C 0.170399 4 C 0.221286 5 C 0.228520 6 C 0.166339 7 O -0.354945 8 C 0.104174 9 C -0.000750 10 C 0.023421 11 C 0.114403 12 C 0.108832 13 C 0.032951 14 O -0.353645 15 C 0.168595 16 C 0.217239 17 O -0.384476 18 C 0.226430 19 C 0.168241 20 O -0.352580 21 C 0.127364 22 C 0.116612 23 C 0.029310 24 C -0.000583 25 C -0.000142 26 C 0.025963 27 N -0.067064 Electronic spatial extent (au): = 14045.9429 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2541 Y= 0.0443 Z= -0.9402 Tot= 1.5680 1\1\GINC-X086\SP\RwB97XD\6-311G(d,p)\C20H25N1O6\RVIPA\25-Sep-2025\0\\# T WB97XD/6-311G(d,p) Geom=(AllCheck,Step=-1) Guess=Read scf=xqc\\optim izing compound 2\\0,1\O,0,0.2315191607,-2.4796579434,0.0590862146\O,0, 2.8679838722,-1.227570736,-0.6485447338\C,0,2.6565061338,-2.5337735391 ,-0.0891339819\C,0,1.4378963964,-2.4993362095,0.8311652445\C,0,-0.9090 133812,-2.2769913935,0.902273645\C,0,-2.1945688582,-2.3393597309,0.079 3774294\O,0,-2.3773577525,-1.1040519848,-0.6314054727\C,0,-5.966896938 5,-0.3819809202,-0.2541799373\C,0,-5.8910632098,0.8248201995,0.4473289 452\C,0,-4.6544344073,1.4147738573,0.7283597324\C,0,-3.4763610185,0.78 02925565,0.3367717748\C,0,-3.5409121591,-0.4722520592,-0.2748603244\C, 0,-4.7797461492,-1.0467607802,-0.5776959659\O,0,-2.2478242902,1.300601 9251,0.6419261899\C,0,-2.0440472867,2.6265049993,0.1303508737\C,0,-0.8 178516236,2.6280295346,-0.7811270717\O,0,0.3820162083,2.5847322642,-0. 0004182972\C,0,1.5307420873,2.4131313651,-0.8390215846\C,0,2.807636055 4,2.4311893682,-0.0001364185\O,0,2.9733410607,1.1654139414,0.659338439 6\C,0,4.0902169068,-0.699079389,-0.3288658573\C,0,4.1428375721,0.54610 61597,0.3037721337\C,0,5.3766131132,1.1114195743,0.6360604463\C,0,6.55 81531528,0.4594164719,0.2807020803\C,0,6.5068172242,-0.7600166512,-0.3 9599698\C,0,5.2740887973,-1.3378229454,-0.7057333612\N,0,-7.2004361381 ,-1.0265642825,-0.4139834708\H,0,3.5183987365,-2.8869352967,0.49095311 53\H,0,2.4906866514,-3.2236510677,-0.9236240922\H,0,1.4784133342,-1.61 67021621,1.4788687038\H,0,1.4276461037,-3.4052247135,1.4486159991\H,0, -0.8203500173,-1.3055022942,1.4010497652\H,0,-0.9288192351,-3.07458491 53,1.6536916724\H,0,-3.0303404904,-2.5591534888,0.7561618327\H,0,-2.13 43933511,-3.1388286981,-0.6672173358\H,0,-6.7986144734,1.3172778674,0. 7868255994\H,0,-4.6197414634,2.3516421678,1.2757493627\H,0,-4.81406166 12,-2.0157996301,-1.0646835719\H,0,-1.8883237324,3.2890087428,0.988553 2007\H,0,-2.9036672346,2.9909135114,-0.4455486521\H,0,-0.8054772577,3. 5529419763,-1.3688793094\H,0,-0.8505082979,1.7658941131,-1.456770157\H ,0,1.5622370528,3.2431193712,-1.5541411085\H,0,1.4435053203,1.46508692 82,-1.3813055068\H,0,2.7451598284,3.1993643071,0.7783343875\H,0,3.6515 994786,2.672205375,-0.6593697504\H,0,5.4195007606,2.055372871,1.171266 0377\H,0,7.5186533655,0.9037566875,0.528419328\H,0,7.4274956512,-1.260 7796976,-0.6840444946\H,0,5.2412825503,-2.2788349707,-1.2468489176\H,0 ,-7.9919131604,-0.3922539146,-0.4577211621\H,0,-7.2124160091,-1.707985 6335,-1.1667743092\\Version=ES64L-G16RevA.03\State=1-A\HF=-1283.087671 \RMSD=4.629e-09\Dipole=-0.4934164,0.0174262,-0.3698896\Quadrupole=13.5 573621,1.4554463,-15.0128085,-0.9709698,5.0247451,-1.4011921\PG=C01 [X (C20H25N1O6)]\\@ OUR LITTLE SYSTEMS HAVE THEIR DAY, THEY HAVE THEIR DAY AND CEASE TO BE. THEY ARE BUT BROKEN LIGHTS OF THEE, AND THOU, OH LORD, ART MORE THAN THEY. ------------------- LET KNOWLEDGE GROW FROM MORE TO MORE, BUT MORE OF REVERENCE IN US DWELL. THAT MIND AND SOUL, ACCORDING WELL, MAY MAKE ONE MUSIC AS BEFORE..... ------------------- LORD TENNYSON Job cpu time: 0 days 0 hours 57 minutes 29.8 seconds. Elapsed time: 0 days 0 hours 2 minutes 24.9 seconds. File lengths (MBytes): RWF= 213 Int= 0 D2E= 0 Chk= 40 Scr= 1 Normal termination of Gaussian 16 at Thu Sep 25 15:23:59 2025.