Gaussian 16 GINC-DALTON-N06 MUMA MARFEU ES64L-G16RevC.01 25-Jul-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 54 54 C1[X(C6H12N2)] C1[X(C6H12N2)] UwB97XD Gen FOpt #p freq opt scrf=(smd,solvent=DiMethylSulfoxide) int=ultrafine wb97xd/gen 100.0776 1 2 AuxInfo=1/0/N:2;5;9;12;15;18;1;8;3;4;6;7;10;11;13;14;16;17;19;20/rA:20nN0C0H0H0C0H0H0N0C0H0H0C0H0H0C0H0H0C0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:2.4785,11.2795,-.467;2.106,11.7963,-1.8114;1.3895,12.4457,-1.7302;1.7972,11.0671,-2.3724;3.5946,10.2984,-.5799;3.3345,9.5655,-1.1598;3.8077,9.9367,.2941;4.4396,12.4194,-1.4432;2.866,12.4158,.4305;3.1116,12.0816,1.3068;2.1219,13.0305,.5328;4.8002,11.005,-1.1515;5.5322,10.9752,-.5164;5.0861,10.5634,-1.9666;3.3337,12.4481,-2.4336;3.5947,11.967,-3.2358;3.1336,13.3647,-2.6794;4.0439,13.1224,-.2082;3.8017,14.0391,-.4164;4.7901,13.1403,.4117; g16 /home/support/apps/apps/gaussian/g16/l1.exe "/home/shared/scratch/Gau-2003878.inp" -scrdir="/home/shared/scratch/" chk=DABCOradical+.chk nprocshared=20 mem=40GB #p freq opt scrf=(smd,solvent=DiMethylSulfoxide) int=ultrafine wb97xd/ 1/18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=7,11=2,25=1,30=1,70=32201,71=1,72=21,74=-58,75=-5/1,2,3 4//1 5/5=2,38=5,53=21/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=6/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=7,6=1,11=2,25=1,30=1,70=32205,71=1,72=21,74=-58,75=-5,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=21/2 7//1,2,3,16 1/18=20,19=15,26=6/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 MARFEU 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 14 12 1 1 12 1 1 14 12 1 1 12 1 1 12 1 1 12 1 1 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 2 0 1 1 0 1 1 2 0 1 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /home/support/apps/apps/gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 2 2 2 5 5 5 8 8 8 9 9 9 12 12 15 15 18 18 2 5 9 3 4 15 6 7 12 12 15 18 10 11 18 13 14 16 17 19 20 1.4877 1.4903 1.4989 0.9704 0.9705 1.5229 0.9701 0.9696 1.5098 1.4885 1.4848 1.4751 0.9695 0.9706 1.5148 0.9696 0.9701 0.9711 0.9699 0.9707 0.9703 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 5 1 1 1 3 3 4 1 1 1 6 6 7 12 12 15 1 1 1 10 10 11 5 5 5 8 8 13 2 2 2 8 8 16 8 8 8 9 9 19 1 1 1 2 2 2 2 2 2 5 5 5 5 5 5 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 15 15 15 15 15 15 18 18 18 18 18 18 5 9 9 3 4 15 4 15 15 6 7 12 7 12 12 15 18 18 10 11 18 11 18 18 8 13 14 13 14 14 8 16 17 16 17 17 9 19 20 19 20 20 110.3496 110.0275 110.5368 109.9821 109.9404 108.4234 108.4371 110.0596 109.9947 109.9896 109.9923 108.5781 108.4174 109.9599 109.8985 109.2391 110.7174 110.4524 110.2044 110.1836 107.5879 108.4979 110.1768 110.1916 108.9932 109.9064 109.9004 109.9054 109.833 108.2929 108.641 110.0062 109.9816 109.9521 109.9367 108.3183 109.8333 109.7187 109.7177 109.6889 109.7089 108.1489 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 5 5 5 9 9 9 2 2 2 9 9 9 2 2 2 5 5 5 1 1 1 3 3 3 4 4 4 1 1 1 6 6 6 7 7 7 15 15 15 18 18 18 12 12 12 18 18 18 12 12 12 15 15 15 1 1 1 10 10 10 11 11 11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 2 2 2 2 2 2 5 5 5 5 5 5 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 3 4 15 3 4 15 6 7 12 6 7 12 10 11 18 10 11 18 8 16 17 8 16 17 8 16 17 8 13 14 8 13 14 8 13 14 5 13 14 5 13 14 2 16 17 2 16 17 9 19 20 9 19 20 8 19 20 8 19 20 8 19 20 -179.0321 61.6338 -58.6471 -56.7939 -176.128 63.5911 -58.2411 -177.5879 62.1222 179.8209 60.4741 -59.8158 -179.8474 60.4515 -59.7009 -57.72 -177.4212 62.4265 -3.8176 116.5851 -124.1866 116.5192 -123.0781 -3.8498 -124.0647 -3.662 115.5663 -1.8373 118.6664 -122.2484 118.5445 -120.9518 -1.8666 -122.1854 -1.6817 117.4036 -60.4415 179.0542 60.011 61.4076 -59.0968 -178.1399 63.6713 -56.7649 -175.9319 -58.3375 -178.7737 62.0593 -58.6686 -179.3153 62.0021 62.4656 -58.181 -176.8637 -2.6806 117.984 -123.3567 117.4834 -121.852 -3.1926 -122.8279 -2.1633 116.4961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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. One-electron integral symmetry used in STVInt NBasis= 180 RedAO= T EigKep= 7.46D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Berny optimization. local minimum Step number 25 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00055 0.00960 0.01081 0.01351 0.03587 0.04184 0.04456 0.04711 0.04953 0.05077 0.05277 0.05664 0.05919 0.06026 0.06320 0.06734 0.07109 0.07405 0.07653 0.08086 0.08198 0.08316 0.08516 0.09093 0.09246 0.09527 0.11268 0.11637 0.12727 0.16286 0.18138 0.19018 0.20313 0.21912 0.25048 0.28148 0.29253 0.30707 0.32074 0.35317 0.36813 0.43548 0.51776 0.52538 0.53070 0.53278 0.53358 0.53415 0.53552 0.53770 0.55366 0.65264 0.75024 0.90398 -1.49719270e-06 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 2.70654 2.70606 2.70598 2.05922 2.05938 3.07305 2.05937 2.05936 3.07393 2.70591 2.70639 2.70615 2.05937 2.05934 3.07408 2.05935 2.05939 2.05936 2.05922 2.05936 2.05937 1.95751 1.95852 1.95717 1.92837 1.92781 1.86090 1.93799 1.90331 1.90355 1.92825 1.92842 1.86071 1.93808 1.90361 1.90281 1.95753 1.95725 1.95851 1.92788 1.92876 1.86073 1.93823 1.90317 1.90312 1.86077 1.90303 1.90334 1.92811 1.92851 1.93814 1.86082 1.90372 1.90299 1.92793 1.92838 1.93806 1.86068 1.92845 1.92799 1.90325 1.90313 1.93838 3.10703 0.95579 -1.11018 -0.95458 -3.10581 1.11140 -0.95444 -3.10614 1.11173 3.10644 0.95474 -1.11057 3.10821 0.95634 -1.10953 -0.95322 -3.10508 1.11223 -0.00144 2.08056 -2.08358 2.08090 -2.12029 -0.00124 -2.08324 -0.00125 2.11780 -0.00138 2.08043 -2.08383 2.08088 -2.12050 -0.00157 -2.08342 -0.00160 2.11732 -1.11025 3.10750 0.95577 1.11212 -0.95331 -3.10505 1.11195 -0.95424 -3.10567 -1.10975 3.10724 0.95581 -1.11041 3.10695 0.95503 1.11144 -0.95438 -3.10630 -0.00153 2.08075 -2.08320 2.08006 -2.12085 -0.00161 -2.08414 -0.00186 2.11737 -0.00028 0.00004 -0.00012 0.00013 -0.00003 0.00006 0.00002 -0.00002 0.00000 0.00008 -0.00024 -0.00016 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00003 0.00013 0.00001 -0.00001 0.00003 -0.00018 0.00014 -0.00005 0.00003 0.00002 0.00001 0.00002 -0.00004 -0.00002 0.00004 0.00001 -0.00002 0.00001 -0.00002 0.00002 0.00014 -0.00019 0.00006 -0.00006 0.00001 -0.00000 -0.00005 0.00004 -0.00002 -0.00001 0.00001 0.00006 -0.00001 -0.00002 0.00002 -0.00004 0.00003 0.00003 -0.00004 0.00001 0.00002 -0.00005 0.00005 0.00004 -0.00005 -0.00001 -0.00000 -0.00001 0.00001 0.00006 0.00005 0.00007 -0.00002 -0.00001 -0.00002 0.00009 0.00010 0.00009 -0.00005 -0.00005 -0.00007 -0.00005 -0.00005 -0.00007 0.00000 0.00002 0.00003 -0.00003 -0.00001 -0.00001 -0.00002 -0.00000 0.00000 -0.00000 0.00005 0.00002 -0.00002 0.00003 0.00001 -0.00004 0.00001 -0.00002 0.00004 0.00003 0.00003 -0.00008 -0.00009 -0.00008 -0.00002 0.00001 0.00000 -0.00008 -0.00005 -0.00005 0.00007 0.00004 0.00005 0.00007 0.00004 0.00004 -0.00000 -0.00003 -0.00005 0.00004 0.00001 -0.00000 0.00004 0.00001 -0.00001 0.00049 0.00024 0.00004 -0.00008 0.00006 0.00008 -0.00003 -0.00012 0.00044 0.00007 0.00023 0.00006 0.00006 0.00000 0.00031 -0.00015 -0.00002 0.00005 -0.00007 0.00003 0.00000 0.00040 0.00011 -0.00020 0.00000 0.00013 -0.00012 -0.00008 0.00018 -0.00010 -0.00021 0.00034 -0.00013 0.00007 -0.00005 -0.00003 0.00033 -0.00011 0.00007 0.00009 0.00007 -0.00028 -0.00002 -0.00001 0.00014 -0.00017 0.00011 -0.00015 -0.00007 0.00009 0.00018 -0.00009 0.00019 0.00025 0.00007 -0.00038 -0.00003 0.00004 -0.00008 -0.00002 0.00011 -0.00005 0.00000 -0.00003 -0.00002 0.00011 0.00012 0.00013 0.00026 0.00002 -0.00016 -0.00023 -0.00029 -0.00047 -0.00054 0.00001 -0.00007 -0.00012 0.00049 0.00040 0.00036 -0.00006 0.00008 0.00031 -0.00003 0.00011 0.00034 -0.00008 0.00006 0.00029 0.00022 0.00009 0.00029 -0.00013 -0.00025 -0.00006 -0.00010 -0.00022 -0.00002 -0.00023 -0.00022 -0.00046 0.00004 0.00005 -0.00019 0.00017 -0.00005 0.00020 -0.00001 -0.00023 0.00003 -0.00027 -0.00038 -0.00032 0.00014 0.00004 0.00009 -0.00003 -0.00004 -0.00000 -0.00008 -0.00009 -0.00006 -0.00003 -0.00004 -0.00000 -0.00060 -0.00021 -0.00006 0.00005 -0.00004 -0.00010 0.00005 0.00012 -0.00067 -0.00006 -0.00030 -0.00005 -0.00010 0.00002 -0.00052 0.00017 0.00002 -0.00005 0.00003 -0.00002 -0.00002 -0.00057 0.00000 0.00022 0.00001 -0.00028 0.00007 0.00021 -0.00018 0.00016 0.00019 -0.00051 0.00015 -0.00004 0.00019 0.00002 -0.00041 0.00010 0.00002 -0.00025 0.00000 0.00033 -0.00000 0.00004 -0.00012 0.00016 -0.00011 0.00025 -0.00001 -0.00011 -0.00017 0.00010 -0.00028 -0.00033 -0.00014 0.00052 0.00012 -0.00009 0.00003 0.00001 -0.00012 0.00011 0.00005 -0.00009 -0.00017 -0.00026 -0.00026 -0.00034 -0.00043 -0.00005 0.00021 0.00037 0.00023 0.00050 0.00065 -0.00001 0.00016 0.00010 -0.00060 -0.00043 -0.00049 0.00019 -0.00008 -0.00031 0.00014 -0.00013 -0.00035 0.00039 0.00012 -0.00010 -0.00026 -0.00024 -0.00035 0.00016 0.00018 0.00006 0.00025 0.00027 0.00015 0.00024 0.00028 0.00057 0.00000 0.00005 0.00034 -0.00022 0.00014 -0.00027 -0.00002 0.00034 -0.00008 0.00020 0.00038 0.00029 -0.00026 -0.00008 -0.00017 0.00012 0.00004 0.00010 0.00004 -0.00004 0.00002 -0.00001 -0.00009 -0.00003 -0.00012 0.00004 -0.00002 -0.00004 0.00002 -0.00003 0.00001 0.00001 -0.00023 0.00000 -0.00007 0.00001 -0.00004 0.00002 -0.00021 0.00002 0.00000 0.00001 -0.00004 0.00001 -0.00002 -0.00016 0.00011 0.00002 0.00001 -0.00016 -0.00004 0.00013 -0.00001 0.00006 -0.00001 -0.00017 0.00003 0.00004 0.00013 -0.00001 -0.00008 -0.00001 0.00009 -0.00016 0.00007 0.00007 -0.00002 0.00002 0.00002 0.00000 -0.00001 0.00010 -0.00008 -0.00003 0.00001 0.00002 -0.00010 -0.00009 -0.00007 0.00014 0.00009 -0.00004 -0.00005 -0.00001 -0.00002 0.00006 0.00006 -0.00012 -0.00019 -0.00015 -0.00014 -0.00021 -0.00016 -0.00003 0.00005 0.00014 -0.00006 0.00002 0.00011 -0.00000 0.00009 -0.00002 -0.00012 -0.00003 -0.00013 0.00013 0.00000 0.00000 0.00011 -0.00002 -0.00002 0.00031 0.00018 0.00018 -0.00004 -0.00014 -0.00007 0.00003 -0.00007 0.00001 0.00015 0.00005 0.00012 0.00001 0.00006 0.00012 0.00005 0.00010 0.00016 -0.00005 0.00009 -0.00007 -0.00003 0.00011 -0.00005 -0.00007 0.00000 -0.00003 -0.00012 -0.00005 -0.00008 0.00009 0.00000 0.00010 -0.00004 -0.00013 -0.00004 -0.00004 -0.00013 -0.00003 2.70642 2.70610 2.70596 2.05918 2.05941 3.07303 2.05938 2.05936 3.07370 2.70592 2.70632 2.70616 2.05933 2.05936 3.07387 2.05937 2.05939 2.05936 2.05918 2.05937 2.05935 1.95734 1.95863 1.95719 1.92838 1.92765 1.86086 1.93812 1.90330 1.90361 1.92824 1.92825 1.86075 1.93812 1.90375 1.90280 1.95745 1.95724 1.95860 1.92773 1.92883 1.86080 1.93821 1.90319 1.90314 1.86077 1.90302 1.90345 1.92803 1.92848 1.93815 1.86084 1.90363 1.90291 1.92786 1.92852 1.93816 1.86064 1.92840 1.92798 1.90323 1.90319 1.93844 3.10691 0.95560 -1.11032 -0.95471 -3.10602 1.11124 -0.95447 -3.10609 1.11187 3.10638 0.95476 -1.11046 3.10821 0.95643 -1.10954 -0.95333 -3.10511 1.11210 -0.00131 2.08056 -2.08358 2.08101 -2.12030 -0.00126 -2.08294 -0.00106 2.11798 -0.00142 2.08029 -2.08389 2.08091 -2.12056 -0.00156 -2.08326 -0.00155 2.11745 -1.11025 3.10756 0.95588 1.11217 -0.95321 -3.10489 1.11190 -0.95415 -3.10574 -1.10978 3.10735 0.95576 -1.11048 3.10695 0.95500 1.11132 -0.95443 -3.10638 -0.00144 2.08075 -2.08311 2.08002 -2.12098 -0.00165 -2.08418 -0.00199 2.11734 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000280 0.000063 0.000497 0.000117 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.777586e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 2 2 2 5 5 5 8 8 8 9 9 9 12 12 15 15 18 18 2 5 9 3 4 15 6 7 12 12 15 18 10 11 18 13 14 16 17 19 20 1.4322 1.432 1.4319 1.0897 1.0898 1.6262 1.0898 1.0898 1.6267 1.4319 1.4322 1.432 1.0898 1.0898 1.6267 1.0898 1.0898 1.0898 1.0897 1.0898 1.0898 -DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 5 1 1 1 3 3 4 1 1 1 6 6 7 12 12 15 1 1 1 10 10 11 5 5 5 8 8 13 2 2 2 8 8 16 8 8 8 9 9 19 1 1 1 2 2 2 2 2 2 5 5 5 5 5 5 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 15 15 15 15 15 15 18 18 18 18 18 18 5 9 9 3 4 15 4 15 15 6 7 12 7 12 12 15 18 18 10 11 18 11 18 18 8 13 14 13 14 14 8 16 17 16 17 17 9 19 20 19 20 20 112.1568 112.2151 112.1378 110.4876 110.4552 106.6219 111.0386 109.0514 109.0654 110.4807 110.4906 106.6111 111.044 109.069 109.0231 112.1584 112.1422 112.2144 110.4596 110.51 106.612 111.0523 109.0435 109.0406 106.6144 109.0354 109.0535 110.4727 110.4953 111.0472 106.6169 109.0754 109.0335 110.4625 110.4882 111.0429 106.609 110.4919 110.466 109.0483 109.0416 111.0611 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 5 5 5 9 9 9 2 2 2 9 9 9 2 2 2 5 5 5 1 1 1 3 3 3 4 4 4 1 1 1 6 6 6 7 7 7 15 15 15 18 18 18 12 12 12 18 18 18 12 12 12 15 15 15 1 1 1 10 10 10 11 11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 2 2 2 2 2 2 5 5 5 5 5 5 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 18 18 18 18 18 3 4 15 3 4 15 6 7 12 6 7 12 10 11 18 10 11 18 8 16 17 8 16 17 8 16 17 8 13 14 8 13 14 8 13 14 5 13 14 5 13 14 2 16 17 2 16 17 9 19 20 9 19 20 8 19 20 8 19 20 8 19 178.0196 54.7627 -63.6085 -54.6932 -177.95 63.6788 -54.6854 -177.9689 63.6976 177.9859 54.7024 -63.6311 178.0872 54.7944 -63.5711 -54.6154 -177.9082 63.7263 -0.0826 119.207 -119.3804 119.2267 -121.4836 -0.071 -119.3611 -0.0714 121.3412 -0.0791 119.1999 -119.3946 119.2254 -121.4956 -0.09 -119.3709 -0.0919 121.3137 -63.6129 178.0466 54.7614 63.7197 -54.6208 -177.906 63.7101 -54.6741 -177.9419 -63.5839 178.0319 54.7641 -63.6217 178.0152 54.7193 63.6809 -54.6821 -177.9781 -0.0876 119.218 -119.3588 119.1789 -121.5155 -0.0923 -119.4123 -0.1066 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 3 4 6 7 10 11 13 14 16 17 19 20 6-31g(d,p) 2 5 9 12 15 18 6-31g(d,p) 1 8 6-31+g(d,p) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD 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=121 20 20 20 1.00e+00 60 F Grimme-D2 -0.0142780902 PCM SMD-Coulomb. Total charges None On-the-fly selection DiMethylSulfoxide 46.826000 2.007889 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.0776 AuxInfo=1/0/N:2;5;9;12;15;18;1;8;3;4;6;7;10;11;13;14;16;17;19;20/rA:20nN0C0H0H0C0H0H0N0C0H0H0C0H0H0C0H0H0C0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:2.4785,11.2795,-.467;2.106,11.7963,-1.8114;1.3895,12.4457,-1.7302;1.7972,11.0671,-2.3724;3.5946,10.2984,-.5799;3.3345,9.5655,-1.1598;3.8077,9.9367,.2941;4.4396,12.4194,-1.4432;2.866,12.4158,.4305;3.1116,12.0816,1.3068;2.1219,13.0305,.5328;4.8002,11.005,-1.1515;5.5322,10.9752,-.5164;5.0861,10.5634,-1.9666;3.3337,12.4481,-2.4336;3.5947,11.967,-3.2358;3.1336,13.3647,-2.6794;4.0439,13.1224,-.2082;3.8017,14.0391,-.4164;4.7901,13.1403,.4117; 0.000000 1.487700 0.000000 2.035096 0.970405 0.000000 2.034658 0.970470 1.574541 0.000000 1.490296 2.444632 3.285811 2.652283 0.000000 2.037279 2.628738 3.521922 2.467487 0.970092 0.000000 2.036948 3.284361 4.029958 3.525640 0.969595 1.573383 0.000000 2.469464 2.443259 3.063686 3.110371 2.440892 3.073484 3.095369 0.000000 1.498946 2.446936 2.617168 3.289008 2.456654 3.297386 2.655436 2.446831 0.000000 2.047082 3.288738 3.510209 4.036505 2.640592 3.530518 2.471986 3.072490 0.969490 0.000000 2.047624 2.649297 2.449402 3.521442 3.297168 4.042464 3.531359 3.106405 0.970570 1.574482 0.000000 2.436018 2.884499 3.747450 3.242293 1.509795 2.054387 2.053310 1.488505 2.869531 3.170753 3.756702 0.000000 3.069222 3.753675 4.560443 4.171739 2.053384 2.689071 2.170090 2.034317 3.174991 3.226063 4.117672 0.969569 0.000000 3.092115 3.228796 4.154972 3.351903 2.053712 2.171367 2.671671 2.033875 3.755838 4.113238 4.595657 0.970122 1.572153 0.000000 2.442234 1.522900 2.067533 2.066818 2.850523 3.151500 3.737934 1.484834 2.902216 3.764870 3.256866 2.424240 3.267796 2.615548 0.000000 3.063464 2.067434 2.712728 2.187758 3.136564 3.185072 4.077705 2.032717 3.764861 4.569654 4.183601 2.592871 3.483204 2.409406 0.971135 0.000000 3.109972 2.066220 2.188019 2.675664 3.744678 4.096763 4.587733 2.031605 3.262438 4.187675 3.384295 3.268060 4.017656 3.488212 0.969852 1.573455 0.000000 2.431817 2.843281 3.133727 3.735730 2.883575 3.749710 3.233695 1.475131 1.514817 2.060988 2.061943 2.438275 2.630683 3.275154 2.431351 3.271558 2.644652 0.000000 3.060851 3.138722 3.175485 4.083716 3.749995 4.558949 4.163476 2.021055 2.056180 2.697677 2.177150 3.277673 3.520243 4.016627 2.611398 3.505063 2.454046 0.970746 0.000000 3.094864 3.735358 4.078515 4.583320 3.238655 4.167443 3.352908 2.020693 2.056068 2.177019 2.673203 2.646356 2.469765 3.519139 3.270470 4.013710 3.514150 0.970263 1.571791 0.000000 C6H12N2(1+,2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.0776 AuxInfo=1/0/N:2;5;9;12;15;18;1;8;3;4;6;7;10;11;13;14;16;17;19;20/rA:20nN0C0H0H0C0H0H0N0C0H0H0C0H0H0C0H0H0C0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:-.0797,-.0429,-1.2313;.1923,1.3603,-.8188;-.5399,1.9347,-1.0939;1.0065,1.6775,-1.241;1.0293,-.9364,-.7921;1.8693,-.6331,-1.1709;.8654,-1.8423,-1.0963;.0743,.0376,1.232;-1.385,-.5033,-.656;-1.5637,-1.4185,-.9213;-2.109,.0575,-.9776;1.1031,-.906,.7156;.9451,-1.7939,1.0718;1.9854,-.6175,.9973;.3433,1.396,.6962;1.243,1.6738,.9339;-.2826,2.0316,1.0767;-1.2798,-.4075,.8521;-1.9378,.2231,1.1864;-1.4628,-1.274,1.2485; 2.6245342 2.6013290 2.5876307 -14.52719 -14.52084 -10.32147 -10.32094 -10.32020 -10.31975 -10.31883 -10.31862 -1.11831 -1.02817 -0.92314 -0.92108 -0.79828 -0.78801 -0.78723 -0.67153 -0.64835 -0.64788 -0.63149 -0.55985 -0.54909 -0.54848 -0.53444 -0.53308 -0.51097 -0.50936 -0.46067 -0.44825 -0.44683 -0.41791 -0.34016 0.11670 0.14152 0.17397 0.17434 0.17462 0.18506 0.18552 0.18693 0.21378 0.21469 0.24822 0.24958 0.26559 0.28802 0.30230 0.31774 0.31876 0.32396 0.32698 0.36616 0.36850 0.37000 0.39381 0.41391 0.41427 0.44223 0.44284 0.51854 0.54251 0.54587 0.55062 0.65371 0.66045 0.66192 0.67768 0.67809 0.71448 0.74559 0.78445 0.78625 0.81328 0.81467 0.86384 0.87096 0.90092 0.90151 0.91645 0.93195 0.93317 0.97608 0.98883 1.03024 1.03099 1.03942 1.04214 1.04318 1.05357 1.13042 1.13195 1.18815 1.18937 1.23937 1.24426 1.24783 1.26783 1.27103 1.30062 1.36676 1.41493 1.46674 1.50697 1.50970 1.55552 1.65312 1.65408 1.71645 1.71852 1.74027 1.80397 1.85752 1.85846 1.86096 1.93498 1.93832 1.96293 1.99248 1.99470 2.02393 2.02445 2.08241 2.08358 2.14084 2.14353 2.15278 2.16359 2.28925 2.32394 2.32667 2.39268 2.39499 2.41013 2.41066 2.41200 2.41356 2.46997 2.52927 2.53178 2.54119 2.54297 2.58221 2.59002 2.62496 2.63319 2.63522 2.71089 2.71369 2.73564 2.79534 2.79760 2.81317 2.85020 2.85253 2.85462 2.94893 2.95040 2.98950 2.99125 2.99297 3.01274 3.05495 3.08169 3.08171 3.24475 3.24699 3.34662 3.34880 3.38996 3.76646 3.76770 3.76995 3.77864 3.80333 3.81952 3.82207 3.83099 3.83242 3.87987 3.93397 3.93619 -14.51983 -14.51420 -10.32066 -10.32017 -10.31945 -10.31892 -10.31803 -10.31784 -1.10742 -1.01407 -0.91753 -0.91543 -0.78616 -0.78327 -0.78298 -0.66342 -0.64497 -0.64452 -0.60942 -0.55806 -0.54545 -0.54481 -0.53070 -0.52935 -0.49323 -0.49139 -0.45897 -0.44440 -0.44302 -0.34746 -0.10647 0.11895 0.14418 0.17470 0.17477 0.17900 0.18486 0.18524 0.18915 0.21928 0.22014 0.25255 0.25403 0.26755 0.29484 0.30321 0.32008 0.32090 0.32684 0.32974 0.36766 0.36983 0.38037 0.39424 0.41775 0.41825 0.44397 0.44453 0.52208 0.54528 0.54739 0.55508 0.65691 0.66097 0.66242 0.68238 0.68285 0.71912 0.75228 0.78583 0.78756 0.81738 0.81884 0.87376 0.88055 0.90445 0.90498 0.92023 0.93633 0.93755 0.97731 0.98955 1.03216 1.03285 1.04239 1.04519 1.04793 1.06504 1.13429 1.13578 1.19094 1.19216 1.24420 1.24969 1.25349 1.27364 1.27701 1.31236 1.38014 1.41543 1.47162 1.50974 1.51247 1.55748 1.65741 1.65836 1.72126 1.72322 1.75581 1.80689 1.86604 1.86687 1.86786 1.93821 1.94160 1.97029 1.99675 1.99905 2.02606 2.02654 2.08952 2.09066 2.14778 2.15027 2.15794 2.17126 2.29146 2.32687 2.32962 2.39627 2.39862 2.41248 2.41470 2.41769 2.42868 2.47145 2.53275 2.53521 2.54456 2.54641 2.58290 2.59794 2.62685 2.63597 2.63804 2.71490 2.71747 2.73656 2.80015 2.80233 2.81552 2.85512 2.85907 2.86126 2.95377 2.95519 2.99408 2.99636 2.99847 3.01542 3.05705 3.08333 3.08337 3.24882 3.25102 3.34777 3.34994 3.39402 3.76825 3.76945 3.77145 3.78032 3.80499 3.82123 3.82373 3.83255 3.83396 3.88107 3.93555 3.93774 2-A. -0.0120 0.0099 -0.1402 0.1410 -34.1215 -34.2564 -47.3483 -0.0230 -0.7917 -0.4050 4.4539 4.3190 -8.7729 -0.0230 -0.7917 -0.4050 -2.1528 3.0947 -0.4713 2.0504 -3.2416 -0.0337 -0.0211 0.1352 -0.3724 0.1238 -262.0694 -260.0073 -323.6646 0.0148 0.1340 -0.0994 -0.0400 -4.7413 -2.4185 -87.0769 -87.0745 -86.3042 -0.1058 -0.4275 -0.0623 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.0776 AuxInfo=1/0/N:2;5;9;12;15;18;1;8;3;4;6;7;10;11;13;14;16;17;19;20/rA:20nN0C0H0H0C0H0H0N0C0H0H0C0H0H0C0H0H0C0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:2.4864,11.289,-.4717;2.0876,11.744,-1.7698;1.2697,12.4595,-1.6886;1.808,10.9,-2.3999;3.5306,10.3115,-.5392;3.2365,9.4832,-1.1835;3.7878,9.9584,.4592;4.4294,12.4078,-1.4482;2.8176,12.3728,.4037;3.0838,11.9969,1.3914;1.9916,13.081,.464;4.8234,11.056,-1.1876;5.6448,11.0297,-.472;5.0959,10.5525,-2.1149;3.3801,12.4868,-2.4197;3.6672,11.9673,-3.3337;3.1269,13.5268,-2.6239;4.1092,13.1178,-.2465;3.8473,14.1513,-.4723;4.9396,13.0691,.4575; 0.000000 1.432237 0.000000 2.081162 1.089692 0.000000 2.080830 1.089779 1.796575 0.000000 1.431986 2.376739 3.323662 2.603110 0.000000 2.080919 2.602854 3.602961 2.351082 1.089771 0.000000 2.081035 3.323792 4.148395 3.602896 1.089764 1.796687 0.000000 2.445444 2.455119 3.169164 3.170285 2.455268 3.169512 3.170024 0.000000 1.431943 2.377516 2.604099 3.323993 2.376229 3.323268 2.602604 2.455347 0.000000 2.080624 3.324119 3.604352 4.147917 2.601470 3.601665 2.349522 3.169021 1.089772 0.000000 2.081230 2.605133 2.353939 3.604523 3.323475 4.148259 3.602405 3.170563 1.089756 1.796770 0.000000 2.455275 2.880390 3.853453 3.253717 1.626652 2.234254 2.233648 1.431908 2.879154 3.250064 3.853263 0.000000 3.169001 3.853321 4.760844 4.295918 2.233806 2.949156 2.337289 2.080745 3.250199 3.311544 4.293016 1.089760 0.000000 3.170524 3.253995 4.296256 3.318500 2.234059 2.338450 2.947888 2.081037 3.853267 4.292919 4.762449 1.089782 1.796726 0.000000 2.455256 1.626188 2.233554 2.233801 2.879428 3.251214 3.853214 1.432161 2.881214 3.853897 3.255266 2.376632 3.323555 2.603558 0.000000 3.169457 2.233920 2.948911 2.338310 3.251092 3.313548 4.293741 2.080843 3.854154 4.761056 4.297685 2.602473 3.602732 2.351262 1.089764 0.000000 3.170151 2.233320 2.337253 2.947854 3.853219 4.293874 4.761902 2.081102 3.254828 4.297072 3.319984 3.323535 4.148076 3.603161 1.089691 1.796609 0.000000 2.455326 2.880021 3.252009 3.853770 2.880277 3.853540 3.253203 1.432034 1.626734 2.233994 2.233944 2.376301 2.601786 3.323443 2.377517 3.324080 2.604605 0.000000 3.169301 3.251892 3.314414 4.294800 3.853412 4.761241 4.295520 2.081093 2.234050 2.949193 2.337916 3.323402 3.602141 4.148267 2.604048 3.604067 2.353299 1.089764 0.000000 3.170192 3.853652 4.294797 4.762054 3.253189 4.295589 3.317106 2.080779 2.233967 2.337854 2.948014 2.602454 2.349636 3.602134 3.324128 4.148056 3.604230 1.089771 1.796870 0.000000 C6H12N2(1+,2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.0776 AuxInfo=1/0/N:2;5;9;12;15;18;1;8;3;4;6;7;10;11;13;14;16;17;19;20/rA:20nN0C0H0H0C0H0H0N0C0H0H0C0H0H0C0H0H0C0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:-1.2227,-.0027,-.001;-.81,-1.2998,-.4464;-1.164,-1.4855,-1.4602;-1.1655,-2.0688,.239;-.8147,.2609,1.3461;-1.1688,-.5253,2.0125;-1.1728,1.2382,1.6688;1.2227,.0024,.0005;-.815,1.0338,-.901;-1.1721,2.0028,-.5528;-1.1703,.8251,-1.9098;.812,.2655,1.3467;1.1645,1.2453,1.6682;1.1697,-.5177,2.0148;.8161,-1.2968,-.4442;1.1728,-2.0636,.2432;1.1733,-1.4824,-1.4568;.8117,1.0364,-.9011;1.1676,.8269,-1.9095;1.1658,2.007,-.5545; 2.6893495 2.5278632 2.5265534 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 188 188 188 188 188 MxSgAt= 20 MxSgA2= 20. 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. One-electron integral symmetry used in STVInt NBasis= 180 RedAO= T EigKep= 6.36D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 188 188 188 188 188 MxSgAt= 20 MxSgA2= 20. 1 0.7564 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 N C H H C H H N C H H C H H C H H C H H 14 13 1 1 13 1 1 14 13 1 1 13 1 1 13 1 1 13 1 1 0.18160 -0.01193 0.00267 0.00447 -0.01148 0.00321 0.00370 0.17512 -0.01100 0.00266 0.00372 -0.01016 0.00309 0.00356 -0.01047 0.00251 0.00426 -0.01091 0.00310 0.00431 58.67538 -13.40622 11.91434 19.97309 -12.90629 14.32856 16.52853 56.58351 -12.36803 11.89258 16.63683 -11.42448 13.81413 15.89046 -11.76596 11.23472 19.05359 -12.26337 13.85017 19.26533 20.93683 -4.78367 4.25133 7.12689 -4.60529 5.11279 5.89779 20.19040 -4.41322 4.24357 5.93644 -4.07654 4.92922 5.67011 -4.19839 4.00883 6.79879 -4.37588 4.94209 6.87435 19.57200 -4.47183 3.97420 6.66230 -4.30508 4.77949 5.51332 18.87423 -4.12553 3.96694 5.54945 -3.81080 4.60790 5.30049 -3.92470 3.74750 6.35559 -4.09062 4.61992 6.42622 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 -0.405171 -0.063109 -0.002021 0.005774 -0.052491 0.014364 -0.009515 -0.363232 -0.056597 -0.005028 0.011692 -0.058921 -0.009599 0.014631 -0.065533 0.007235 -0.003510 -0.047763 0.008927 -0.004495 -0.407383 -0.048913 0.006820 -0.000684 -0.058945 -0.009760 0.014838 -0.365265 -0.065344 0.009779 -0.006431 -0.057993 0.013835 -0.009780 -0.054210 -0.002877 0.008386 -0.062463 -0.004660 0.009125 0.812554 0.112021 -0.004799 -0.005090 0.111436 -0.004603 -0.005324 0.728497 0.121941 -0.004751 -0.005261 0.116914 -0.004236 -0.004850 0.119743 -0.004358 -0.004876 0.110226 -0.004267 -0.004630 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 0.002193 0.005188 -0.011245 0.012224 -0.007508 0.001226 -0.003067 0.001184 0.003011 0.010067 -0.009204 -0.006114 -0.002015 0.001144 0.001015 0.010786 -0.011005 0.006347 -0.009497 0.010039 0.064962 0.016835 0.001723 -0.003151 0.032799 -0.003076 0.000475 0.059674 -0.018954 0.000061 0.001283 -0.011493 0.000196 0.001442 0.006073 0.001246 -0.001394 0.036272 -0.002405 -0.001423 0.038949 0.034445 -0.000912 -0.002098 -0.014126 -0.000498 0.001745 0.025973 -0.003558 0.000964 -0.000670 0.023656 -0.002856 0.000486 -0.023057 0.000199 0.002598 0.014737 0.001962 -0.003531 0.7094 -0.7046 -0.0153 0.7028 0.7089 -0.06 0.0531 0.0318 0.9981 -0.4087 -0.4085 0.8173 -15.764 -15.755 31.52 -5.625 -5.622 11.247 -5.258 -5.255 10.514 1 N 14 0.9788 -0.1976 -0.0546 0.1817 0.9595 -0.2153 0.0949 0.2008 0.975 -0.0651 -0.0557 0.1208 -8.735 -7.469 16.204 -3.117 -2.665 5.782 -2.914 -2.491 5.405 2 C 13 0.8198 0.5431 -0.1816 0.1011 0.1749 0.9794 -0.5636 0.8213 -0.0885 -0.0099 -0.0048 0.0146 -5.256 -2.552 7.809 -1.876 -0.911 2.786 -1.753 -0.851 2.605 3 H 1 -0.616 0.7856 -0.0583 0.1044 0.1548 0.9824 0.7808 0.5991 -0.1774 -0.0101 -0.0058 0.0159 -5.396 -3.071 8.467 -1.925 -1.096 3.021 -1.8 -1.024 2.824 4 H 1 0.6511 0.7566 -0.0607 0.7346 -0.6483 -0.2 0.1907 -0.0856 0.9779 -0.0643 -0.0548 0.1191 -8.625 -7.353 15.978 -3.078 -2.624 5.701 -2.877 -2.453 5.33 5 C 13 -0.0415 0.9967 0.0703 0.1599 -0.0629 0.9851 0.9863 0.0522 -0.1567 -0.0098 -0.0051 0.0149 -5.254 -2.705 7.959 -1.875 -0.965 2.84 -1.752 -0.902 2.655 6 H 1 0.9801 0.1315 -0.1487 0.1577 -0.0612 0.9856 -0.1205 0.9894 0.0807 -0.01 -0.0054 0.0154 -5.335 -2.858 8.192 -1.904 -1.02 2.923 -1.779 -0.953 2.733 7 H 1 0.9452 0.3211 -0.0591 -0.3219 0.9468 -0.0049 0.0544 0.0237 0.9982 -0.3666 -0.3658 0.7324 -14.138 -14.108 28.246 -5.045 -5.034 10.079 -4.716 -4.706 9.422 8 N 14 -0.3217 0.9467 -0.0145 0.941 0.3214 0.1057 -0.1047 -0.0204 0.9943 -0.0663 -0.0577 0.124 -8.898 -7.742 16.641 -3.175 -2.763 5.938 -2.968 -2.583 5.551 9 C 13 0.8889 -0.4525 0.0708 -0.0836 -0.0082 0.9965 0.4503 0.8917 0.0451 -0.0101 -0.0048 0.0149 -5.414 -2.542 7.956 -1.932 -0.907 2.839 -1.806 -0.848 2.654 10 H 1 0.3849 0.9226 0.0248 -0.0731 0.0037 0.9973 0.9201 -0.3857 0.0688 -0.0103 -0.0054 0.0156 -5.489 -2.858 8.348 -1.959 -1.02 2.979 -1.831 -0.953 2.784 11 H 1 0.65 0.7577 -0.0575 0.7569 -0.6388 0.1378 -0.0677 0.1331 0.9888 -0.065 -0.0559 0.1209 -8.727 -7.495 16.222 -3.114 -2.674 5.788 -2.911 -2.5 5.411 12 C 13 0.9962 0.0862 0.0092 -0.0221 0.1501 0.9884 -0.0838 0.9849 -0.1515 -0.0098 -0.0047 0.0144 -5.213 -2.494 7.708 -1.86 -0.89 2.75 -1.739 -0.832 2.571 13 H 1 -0.0415 0.9956 -0.0846 -0.078 0.0812 0.9936 0.9961 0.0478 0.0743 -0.0099 -0.0049 0.0148 -5.266 -2.627 7.893 -1.879 -0.937 2.816 -1.756 -0.876 2.633 14 H 1 0.9797 -0.1923 -0.0559 0.1978 0.9728 0.1202 0.0312 -0.1288 0.9912 -0.0661 -0.0569 0.1229 -8.867 -7.629 16.496 -3.164 -2.722 5.886 -2.958 -2.545 5.503 15 C 13 -0.5379 0.8379 0.0929 -0.0027 -0.1119 0.9937 0.843 0.5343 0.0625 -0.0098 -0.0044 0.0142 -5.218 -2.339 7.557 -1.862 -0.835 2.697 -1.741 -0.78 2.521 16 H 1 0.8569 0.5147 -0.0274 0.0974 -0.1095 0.9892 -0.5061 0.8504 0.1439 -0.0101 -0.0053 0.0154 -5.375 -2.828 8.204 -1.918 -1.009 2.927 -1.793 -0.943 2.736 17 H 1 -0.3257 0.9454 -0.0121 0.9209 0.3143 -0.2306 0.2142 0.0863 0.973 -0.0648 -0.0547 0.1195 -8.701 -7.338 16.038 -3.105 -2.618 5.723 -2.902 -2.448 5.35 18 C 13 0.4386 0.8894 -0.1287 0.2022 0.0419 0.9784 0.8756 -0.4552 -0.1615 -0.0096 -0.0047 0.0143 -5.137 -2.497 7.634 -1.833 -0.891 2.724 -1.713 -0.833 2.546 19 H 1 -4.73766753e-03 3.91182946e-03 -5.51434088e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 7 6 1 1 6 1 1 7 6 1 1 6 1 1 6 1 1 6 1 1 0.019510303 0.014687623 -0.007162360 0.088860435 -0.016538342 0.092870229 -0.082968528 0.078705383 0.015335012 -0.032431399 -0.090093194 -0.064647216 -0.050100186 0.119235446 -0.014124639 -0.035281679 -0.083555813 -0.072188063 0.023769869 -0.038289942 0.107474887 -0.019719696 -0.016940552 0.003903640 0.016257026 -0.074571138 -0.111408800 0.031239210 -0.046088623 0.102442146 -0.090095103 0.071398801 0.006024159 -0.082481226 0.097537559 -0.000566958 0.086066841 0.001521043 0.078786898 0.030495122 -0.049299593 -0.100221020 0.043241996 -0.032485878 0.115442092 0.034110792 -0.060315625 -0.091006643 -0.023930958 0.111342107 -0.023920881 -0.016223356 -0.090144751 -0.079850860 -0.030548657 0.106942173 -0.029843347 0.090229192 -0.003046685 0.072661723 0.119235446 0.066017214 (Enter /home/support/apps/apps/gaussian/g16/l716.exe) 0.7563 0.7562 0.7563 0.7563 0.7564 0.7564 0.7564 0.7564 0.7564 0.7564 0.7563 0.7563 0.7564 0.7564 0.7564 0.7564 0.7564 0.7564 0.7564 0.7564 0.7564 0.7564 0.7564 open 1 1 1 -345.086570800940 -345.086592970596 -0.000022169656 -345.086594275549 -0.000001304953 -345.086594365277 -0.000000089728 -345.086594376284 -0.000000011007 -345.086594377191 -0.000000000907 -345.086594377425 -0.000000000234 -345.086594377470 -0.000000000045 -345.086594377485 -0.000000000015 -345.086594377495 -0.000000000009 -345.086594377506 -0.000000000012 -345.086594377501 0.000000000005 -345.086594378 12 0.7564 3.426513278065e+02 -1.642362187446e+03 5.274006676237e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 5368709120 LenX= 5368632048 LenY= 5368596263 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7564 (Enter /home/support/apps/apps/gaussian/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 N C H H C H H N C H H C H H C H H C H H 14 13 1 1 13 1 1 14 13 1 1 13 1 1 13 1 1 13 1 1 0.13848 -0.01002 0.00427 0.00431 -0.01004 0.00428 0.00431 0.13850 -0.01004 0.00427 0.00432 -0.01006 0.00427 0.00432 -0.01003 0.00428 0.00431 -0.01003 0.00428 0.00431 44.74308 -11.26954 19.09986 19.27110 -11.28929 19.13875 19.24365 44.74838 -11.28401 19.10474 19.30359 -11.30402 19.10639 19.29700 -11.27958 19.12201 19.25481 -11.28001 19.12330 19.28034 15.96545 -4.02125 6.81531 6.87641 -4.02830 6.82918 6.86661 15.96733 -4.02641 6.81705 6.88800 -4.03355 6.81763 6.88565 -4.02483 6.82321 6.87060 -4.02499 6.82367 6.87970 14.92469 -3.75911 6.37103 6.42815 -3.76570 6.38400 6.41899 14.92645 -3.76394 6.37265 6.43898 -3.77061 6.37320 6.43679 -3.76246 6.37842 6.42271 -3.76261 6.37885 6.43123 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 0.770432 0.108275 -0.004482 -0.004493 0.108145 -0.004480 -0.004464 0.770618 0.108167 -0.004459 -0.004485 0.108224 -0.004484 -0.004479 0.107989 -0.004468 -0.004473 0.108323 -0.004472 -0.004494 -0.385221 -0.046901 -0.003701 0.008787 -0.062630 -0.001909 0.005699 -0.385313 -0.052745 0.012322 -0.007774 -0.062661 0.005741 -0.001951 -0.046646 0.008737 -0.003690 -0.052941 -0.007773 0.012366 -0.385211 -0.061374 0.008183 -0.004294 -0.045515 0.006389 -0.001235 -0.385305 -0.055422 -0.007863 0.012259 -0.045563 -0.001257 0.006430 -0.061343 -0.004270 0.008163 -0.055382 0.012245 -0.007872 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 0.002650 -0.027039 0.001203 0.002547 0.005920 0.001658 -0.002449 0.002291 0.022144 -0.002903 -0.000141 -0.005175 0.002393 -0.001653 0.027667 -0.002582 -0.001226 -0.021495 0.000146 0.002841 0.000789 -0.009230 0.002582 -0.001300 0.028446 -0.002343 -0.001588 0.000651 -0.018838 -0.000261 0.002875 -0.028285 0.001532 0.002378 0.009448 0.001335 -0.002634 0.019042 -0.002879 0.000253 0.000003 0.005625 0.008245 -0.007784 0.003537 -0.009273 0.009546 0.000002 -0.009174 0.001058 -0.001781 0.003417 0.009537 -0.009261 0.005694 -0.007791 0.008255 -0.009118 -0.001759 0.001032 -0.0022 0.9943 -0.1067 -9.0E-4 0.1067 0.9943 1.0 0.0023 7.0E-4 -0.3852 -0.3852 0.7704 -14.857 -14.857 29.714 -5.301 -5.301 10.603 -4.956 -4.956 9.912 1 N 14 -3.0E-4 -0.3249 0.9458 0.1775 0.9307 0.3198 0.9841 -0.168 -0.0574 -0.0633 -0.0501 0.1134 -8.495 -6.726 15.221 -3.031 -2.4 5.431 -2.834 -2.244 5.077 2 C 13 0.0349 0.8874 -0.4598 0.9862 -0.1051 -0.128 0.1619 0.4489 0.8788 -0.0079 -0.0049 0.0129 -4.229 -2.639 6.868 -1.509 -0.941 2.451 -1.411 -0.88 2.291 3 H 1 0.0338 0.4178 0.9079 0.9862 -0.1614 0.0376 0.1623 0.8941 -0.4174 -0.0079 -0.005 0.0129 -4.228 -2.646 6.874 -1.509 -0.944 2.453 -1.41 -0.883 2.293 4 H 1 -0.0021 0.9815 -0.1914 -0.1805 0.1879 0.9655 0.9836 0.0366 0.1768 -0.0633 -0.0501 0.1135 -8.499 -6.729 15.228 -3.033 -2.401 5.434 -2.835 -2.245 5.079 5 C 13 -0.0384 0.8415 0.5389 0.9859 -0.0561 0.1579 -0.1631 -0.5374 0.8274 -0.0079 -0.0049 0.0129 -4.228 -2.641 6.868 -1.508 -0.942 2.451 -1.41 -0.881 2.291 6 H 1 -0.0345 -0.5776 0.8156 0.9855 0.1158 0.1236 -0.1659 0.8081 0.5652 -0.0079 -0.005 0.0129 -4.23 -2.641 6.871 -1.509 -0.943 2.452 -1.411 -0.881 2.292 7 H 1 -0.0019 0.997 -0.0775 -7.0E-4 0.0775 0.997 1.0 0.002 6.0E-4 -0.3853 -0.3853 0.7706 -14.861 -14.86 29.721 -5.303 -5.303 10.605 -4.957 -4.957 9.914 8 N 14 -0.0019 0.6563 0.7545 -0.1806 0.7419 -0.6457 0.9836 0.1375 -0.1171 -0.0634 -0.0502 0.1135 -8.502 -6.73 15.231 -3.034 -2.401 5.435 -2.836 -2.245 5.081 9 C 13 0.036 -0.047 0.9982 0.9855 0.1674 -0.0276 -0.1658 0.9848 0.0524 -0.0079 -0.0049 0.0129 -4.227 -2.638 6.865 -1.508 -0.941 2.45 -1.41 -0.88 2.29 10 H 1 -0.0369 0.995 0.093 0.9859 0.0514 -0.1593 0.1633 -0.0858 0.9828 -0.0079 -0.005 0.0129 -4.234 -2.645 6.879 -1.511 -0.944 2.454 -1.412 -0.882 2.294 11 H 1 -0.0021 0.9814 -0.1921 0.1787 0.1894 0.9655 0.9839 -0.0323 -0.1757 -0.0633 -0.0501 0.1134 -8.497 -6.726 15.223 -3.032 -2.4 5.432 -2.834 -2.244 5.078 12 C 13 0.0373 -0.5764 0.8163 0.9862 -0.1108 -0.1233 0.1615 0.8096 0.5643 -0.0079 -0.0049 0.0129 -4.226 -2.638 6.864 -1.508 -0.941 2.449 -1.41 -0.88 2.29 13 H 1 0.0329 0.8424 0.5379 0.9858 0.0612 -0.1561 0.1644 -0.5354 0.8284 -0.0079 -0.005 0.0129 -4.23 -2.645 6.876 -1.509 -0.944 2.453 -1.411 -0.882 2.294 14 H 1 1.0E-4 -0.3239 0.9461 -0.1818 0.9303 0.3185 0.9833 0.1721 0.0588 -0.0633 -0.0501 0.1134 -8.493 -6.724 15.217 -3.031 -2.399 5.43 -2.833 -2.243 5.076 15 C 13 -0.0379 0.4186 0.9074 0.9855 0.1658 -0.0353 -0.1652 0.8929 -0.4188 -0.0079 -0.0049 0.0129 -4.225 -2.641 6.866 -1.508 -0.942 2.45 -1.409 -0.881 2.29 16 H 1 -0.0367 0.8867 -0.4609 0.9856 0.1083 0.1298 -0.165 0.4495 0.8779 -0.0079 -0.005 0.0129 -4.231 -2.644 6.875 -1.51 -0.943 2.453 -1.411 -0.882 2.293 17 H 1 -0.0014 0.6569 0.754 0.1783 0.742 -0.6462 0.984 -0.1335 0.1181 -0.0634 -0.0502 0.1135 -8.502 -6.732 15.234 -3.034 -2.402 5.436 -2.836 -2.245 5.082 18 C 13 0.0344 0.9952 0.0917 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3.11226 3.13123 3.13133 3.17580 3.35765 3.38250 3.38251 3.46064 3.47035 3.47040 3.47120 3.54949 3.54980 3.56429 3.62768 3.62793 2-A. 1.95921442e-04 -1.46303400e-03 -2.38596573e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0005 -0.0037 -0.0006 0.0038 -47.0013 -35.4937 -35.5027 -0.0244 -0.0070 -0.0018 -7.6688 3.8389 3.8299 -0.0244 -0.0070 -0.0018 0.0021 -0.0195 -0.0140 0.0014 -0.0073 0.0009 -0.0013 -0.0050 -0.0061 -0.0003 -351.2931 -271.0138 -270.7464 -0.1614 -0.0453 0.0231 0.0206 0.0131 -0.0231 -90.3943 -90.3543 -90.2864 -0.0117 -0.0101 -0.0178 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -345.0865944 0.756354 0. 0.750018 6.982E-9 7.89E-5 -2.5487087,1.0585144,1.4901943,-3.1066949,2.7141986,1.5633446 C01 [X(C6H12N2)] -0.0005434 0.0001567 -0.0013842 -0.000019374 0.000010100 -0.000040779 0.000053924 -0.000221132 0.000243044 -0.000072257 0.000117785 0.000075740 -0.000008343 0.000057529 -0.000004775 0.000049110 0.000089842 -0.000020674 0.000001657 -0.000003384 -0.000040149 -0.000011051 -0.000075410 -0.000053251 -0.000020635 0.000048658 -0.000007829 -0.000003013 -0.000055496 -0.000128076 -0.000028342 0.000055171 0.000020186 -0.000022152 -0.000001264 -0.000051555 -0.000053759 -0.000025281 0.000087348 0.000025840 -0.000082897 -0.000060042 -0.000013569 -0.000004487 -0.000029764 0.000243429 -0.000045035 0.000149312 -0.000031548 0.000035045 0.000016054 -0.000017729 0.000147318 0.000028279 -0.000041849 -0.000101479 -0.000177165 -0.000009643 -0.000006355 -0.000029057 -0.000020696 0.000060773 0.000023153 100.0776 AuxInfo=1/0/N:2;5;9;12;15;18;1;8;3;4;6;7;10;11;13;14;16;17;19;20/rA:20nN0C0H0H0C0H0H0N0C0H0H0C0H0H0C0H0H0C0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:2.4864,11.289,-.4717;2.0876,11.744,-1.7698;1.2697,12.4595,-1.6886;1.808,10.9,-2.3999;3.5306,10.3115,-.5392;3.2365,9.4832,-1.1835;3.7878,9.9584,.4592;4.4294,12.4078,-1.4482;2.8176,12.3728,.4037;3.0838,11.9969,1.3914;1.9916,13.081,.464;4.8234,11.056,-1.1876;5.6448,11.0297,-.472;5.0959,10.5525,-2.1149;3.3801,12.4868,-2.4197;3.6672,11.9673,-3.3337;3.1269,13.5268,-2.6239;4.1092,13.1178,-.2465;3.8473,14.1513,-.4723;4.9396,13.0691,.4575; Gaussian 16 GINC-DALTON-N06 MUMA MARFEU ES64L-G16RevC.01 54 C1[X(C6H12N2)] UwB97XD Gen Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/ChkBas Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.0776 AuxInfo=1/0/N:2;5;9;12;15;18;1;8;3;4;6;7;10;11;13;14;16;17;19;20/rA:20nN0C0H0H0C0H0H0N0C0H0H0C0H0H0C0H0H0C0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:2.4864,11.289,-.4717;2.0876,11.744,-1.7698;1.2697,12.4595,-1.6886;1.808,10.9,-2.3999;3.5306,10.3115,-.5392;3.2365,9.4832,-1.1835;3.7878,9.9584,.4592;4.4294,12.4078,-1.4482;2.8176,12.3728,.4037;3.0838,11.9969,1.3914;1.9916,13.081,.464;4.8234,11.056,-1.1876;5.6448,11.0297,-.472;5.0959,10.5525,-2.1149;3.3801,12.4868,-2.4197;3.6672,11.9673,-3.3337;3.1269,13.5268,-2.6239;4.1092,13.1178,-.2465;3.8473,14.1513,-.4723;4.9396,13.0691,.4575; MARFEU Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 14 12 1 1 12 1 1 14 12 1 1 12 1 1 12 1 1 12 1 1 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 2 0 1 1 0 1 1 2 0 1 1 0 1 1 0 1 1 0 1 1 4.5500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 4.5500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 (Enter /home/support/apps/apps/gaussian/g16/l101.exe) Structure from the checkpoint file: "DABCOradical+.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 2 2 2 5 5 5 8 8 8 9 9 9 12 12 15 15 18 18 2 5 9 3 4 15 6 7 12 12 15 18 10 11 18 13 14 16 17 19 20 1.4322 1.432 1.4319 1.0897 1.0898 1.6262 1.0898 1.0898 1.6267 1.4319 1.4322 1.432 1.0898 1.0898 1.6267 1.0898 1.0898 1.0898 1.0897 1.0898 1.0898 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 5 1 1 1 3 3 4 1 1 1 6 6 7 12 12 15 1 1 1 10 10 11 5 5 5 8 8 13 2 2 2 8 8 16 8 8 8 9 9 19 1 1 1 2 2 2 2 2 2 5 5 5 5 5 5 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 15 15 15 15 15 15 18 18 18 18 18 18 5 9 9 3 4 15 4 15 15 6 7 12 7 12 12 15 18 18 10 11 18 11 18 18 8 13 14 13 14 14 8 16 17 16 17 17 9 19 20 19 20 20 112.1568 112.2151 112.1378 110.4876 110.4552 106.6219 111.0386 109.0514 109.0654 110.4807 110.4906 106.6111 111.044 109.069 109.0231 112.1584 112.1422 112.2144 110.4596 110.51 106.612 111.0523 109.0435 109.0406 106.6144 109.0354 109.0535 110.4727 110.4953 111.0472 106.6169 109.0754 109.0335 110.4625 110.4882 111.0429 106.609 110.4919 110.466 109.0483 109.0416 111.0611 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 5 5 5 9 9 9 2 2 2 9 9 9 2 2 2 5 5 5 1 1 1 3 3 3 4 4 4 1 1 1 6 6 6 7 7 7 15 15 15 18 18 18 12 12 12 18 18 18 12 12 12 15 15 15 1 1 1 10 10 10 11 11 11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 2 2 2 2 2 2 5 5 5 5 5 5 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 3 4 15 3 4 15 6 7 12 6 7 12 10 11 18 10 11 18 8 16 17 8 16 17 8 16 17 8 13 14 8 13 14 8 13 14 5 13 14 5 13 14 2 16 17 2 16 17 9 19 20 9 19 20 8 19 20 8 19 20 8 19 20 178.0196 54.7627 -63.6085 -54.6932 -177.95 63.6788 -54.6854 -177.9689 63.6976 177.9859 54.7024 -63.6311 178.0872 54.7944 -63.5711 -54.6154 -177.9082 63.7263 -0.0826 119.207 -119.3804 119.2267 -121.4836 -0.071 -119.3611 -0.0714 121.3412 -0.0791 119.1999 -119.3946 119.2254 -121.4956 -0.09 -119.3709 -0.0919 121.3137 -63.6129 178.0466 54.7614 63.7197 -54.6208 -177.906 63.7101 -54.6741 -177.9419 -63.5839 178.0319 54.7641 -63.6217 178.0152 54.7193 63.6809 -54.6821 -177.9781 -0.0876 119.218 -119.3588 119.1789 -121.5155 -0.0923 -119.4123 -0.1066 121.3165 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. 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. 0.00028 0.00786 0.00797 0.03097 0.03105 0.03137 0.03485 0.04040 0.04296 0.04305 0.04310 0.04326 0.05007 0.05348 0.05376 0.05676 0.05813 0.05820 0.06152 0.07306 0.07320 0.07321 0.07484 0.07565 0.07573 0.07593 0.10104 0.10559 0.10595 0.13099 0.13185 0.16669 0.16678 0.19810 0.19838 0.22998 0.29875 0.29903 0.32480 0.34115 0.34188 0.35359 0.35499 0.35532 0.35563 0.35665 0.35753 0.35779 0.35835 0.35835 0.35968 0.36337 0.36388 0.41522 Angle between quadratic step and forces= 51.38 degrees. 1 2 0.00118849 0.00000096 0.00000088 0.00000016 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 2.70654 2.70606 2.70598 2.05922 2.05938 3.07305 2.05937 2.05936 3.07393 2.70591 2.70639 2.70615 2.05937 2.05934 3.07408 2.05935 2.05939 2.05936 2.05922 2.05936 2.05937 1.95751 1.95852 1.95717 1.92837 1.92781 1.86090 1.93799 1.90331 1.90355 1.92825 1.92842 1.86071 1.93808 1.90361 1.90281 1.95753 1.95725 1.95851 1.92788 1.92876 1.86073 1.93823 1.90317 1.90312 1.86077 1.90303 1.90334 1.92811 1.92851 1.93814 1.86082 1.90372 1.90299 1.92793 1.92838 1.93806 1.86068 1.92845 1.92799 1.90325 1.90313 1.93838 3.10703 0.95579 -1.11018 -0.95458 -3.10581 1.11140 -0.95444 -3.10614 1.11173 3.10644 0.95474 -1.11057 3.10821 0.95634 -1.10953 -0.95322 -3.10508 1.11223 -0.00144 2.08056 -2.08358 2.08090 -2.12029 -0.00124 -2.08324 -0.00125 2.11780 -0.00138 2.08043 -2.08383 2.08088 -2.12050 -0.00157 -2.08342 -0.00160 2.11732 -1.11025 3.10750 0.95577 1.11212 -0.95331 -3.10505 1.11195 -0.95424 -3.10567 -1.10975 3.10724 0.95581 -1.11041 3.10695 0.95503 1.11144 -0.95438 -3.10630 -0.00153 2.08075 -2.08320 2.08006 -2.12085 -0.00161 -2.08414 -0.00186 2.11737 -0.00028 0.00004 -0.00012 0.00013 -0.00003 0.00006 0.00002 -0.00002 0.00000 0.00008 -0.00024 -0.00016 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00003 0.00013 0.00001 -0.00001 0.00003 -0.00018 0.00014 -0.00005 0.00003 0.00002 0.00001 0.00002 -0.00004 -0.00002 0.00004 0.00001 -0.00002 0.00001 -0.00002 0.00002 0.00014 -0.00019 0.00006 -0.00006 0.00001 -0.00000 -0.00005 0.00004 -0.00002 -0.00001 0.00001 0.00006 -0.00001 -0.00002 0.00002 -0.00004 0.00003 0.00003 -0.00004 0.00001 0.00002 -0.00005 0.00005 0.00004 -0.00005 -0.00001 -0.00000 -0.00001 0.00001 0.00006 0.00005 0.00007 -0.00002 -0.00001 -0.00002 0.00009 0.00010 0.00009 -0.00005 -0.00005 -0.00007 -0.00005 -0.00005 -0.00007 0.00000 0.00002 0.00003 -0.00003 -0.00001 -0.00001 -0.00002 -0.00000 0.00000 -0.00000 0.00005 0.00002 -0.00002 0.00003 0.00001 -0.00004 0.00001 -0.00002 0.00004 0.00003 0.00003 -0.00008 -0.00009 -0.00008 -0.00002 0.00001 0.00000 -0.00008 -0.00005 -0.00005 0.00007 0.00004 0.00005 0.00007 0.00004 0.00004 -0.00000 -0.00003 -0.00005 0.00004 0.00001 -0.00000 0.00004 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00036 2.70574 2.70614 2.70575 2.05958 2.05928 3.07432 2.05944 2.05932 3.07306 2.70614 2.70575 2.70575 2.05934 2.05940 3.07395 2.05932 2.05946 2.05926 2.05958 2.05939 2.05935 1.95759 1.95726 1.95816 1.92803 1.92868 1.86073 1.93829 1.90284 1.90331 1.92779 1.92885 1.86099 1.93762 1.90333 1.90336 1.95763 1.95810 1.95728 1.92872 1.92799 1.86085 1.93811 1.90341 1.90281 1.86094 1.90356 1.90312 1.92871 1.92796 1.93763 1.86080 1.90345 1.90260 1.92858 1.92819 1.93826 1.86082 1.92785 1.92885 1.90300 1.90329 1.93809 3.10828 0.95629 -1.10977 -0.95295 -3.10494 1.11219 -0.95370 -3.10479 1.11205 3.10801 0.95692 -1.10943 3.10671 0.95494 -1.11021 -0.95483 -3.10659 1.11145 -0.00178 2.08083 -2.08347 2.07981 -2.12076 -0.00188 -2.08439 -0.00178 2.11710 -0.00186 2.08104 -2.08364 2.07985 -2.12043 -0.00192 -2.08485 -0.00194 2.11656 -1.10980 3.10689 0.95576 1.11169 -0.95481 -3.10594 1.11184 -0.95438 -3.10637 -1.11009 3.10688 0.95489 -1.10951 3.10839 0.95666 1.11216 -0.95313 -3.10485 -0.00172 2.07979 -2.08458 2.08107 -2.12060 -0.00179 -2.08331 -0.00180 2.11701 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000280 0.000063 0.004428 0.001189 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.874174e-06 Grimme-D2 -0.0141296096 PCM SMD-Coulomb. Total charges None Matrix inversion DiMethylSulfoxide 46.826000 2.007889 0.000000 1.432237 0.000000 2.081162 1.089692 0.000000 2.080830 1.089779 1.796575 0.000000 1.431986 2.376739 3.323662 2.603110 0.000000 2.080919 2.602854 3.602961 2.351082 1.089771 0.000000 2.081035 3.323792 4.148395 3.602896 1.089764 1.796687 0.000000 2.445444 2.455119 3.169164 3.170285 2.455268 3.169512 3.170024 0.000000 1.431943 2.377516 2.604099 3.323993 2.376229 3.323268 2.602604 2.455347 0.000000 2.080624 3.324119 3.604352 4.147917 2.601470 3.601665 2.349522 3.169021 1.089772 0.000000 2.081230 2.605133 2.353939 3.604523 3.323475 4.148259 3.602405 3.170563 1.089756 1.796770 0.000000 2.455275 2.880390 3.853453 3.253717 1.626652 2.234254 2.233648 1.431908 2.879154 3.250064 3.853263 0.000000 3.169001 3.853321 4.760844 4.295918 2.233806 2.949156 2.337289 2.080745 3.250199 3.311544 4.293016 1.089760 0.000000 3.170524 3.253995 4.296256 3.318500 2.234059 2.338450 2.947888 2.081037 3.853267 4.292919 4.762449 1.089782 1.796726 0.000000 2.455256 1.626188 2.233554 2.233801 2.879428 3.251214 3.853214 1.432161 2.881214 3.853897 3.255266 2.376632 3.323555 2.603558 0.000000 3.169457 2.233920 2.948911 2.338310 3.251092 3.313548 4.293741 2.080843 3.854154 4.761056 4.297685 2.602473 3.602732 2.351262 1.089764 0.000000 3.170151 2.233320 2.337253 2.947854 3.853219 4.293874 4.761902 2.081102 3.254828 4.297072 3.319984 3.323535 4.148076 3.603161 1.089691 1.796609 0.000000 2.455326 2.880021 3.252009 3.853770 2.880277 3.853540 3.253203 1.432034 1.626734 2.233994 2.233944 2.376301 2.601786 3.323443 2.377517 3.324080 2.604605 0.000000 3.169301 3.251892 3.314414 4.294800 3.853412 4.761241 4.295520 2.081093 2.234050 2.949193 2.337916 3.323402 3.602141 4.148267 2.604048 3.604067 2.353299 1.089764 0.000000 3.170192 3.853652 4.294797 4.762054 3.253189 4.295589 3.317106 2.080779 2.233967 2.337854 2.948014 2.602454 2.349636 3.602134 3.324128 4.148056 3.604230 1.089771 1.796870 0.000000 C6H12N2(1+,2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.0776 AuxInfo=1/0/N:2;5;9;12;15;18;1;8;3;4;6;7;10;11;13;14;16;17;19;20/rA:20nN0C0H0H0C0H0H0N0C0H0H0C0H0H0C0H0H0C0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:-1.2227,-.0027,-.001;-.81,-1.2998,-.4464;-1.164,-1.4855,-1.4602;-1.1655,-2.0688,.239;-.8147,.2609,1.3461;-1.1688,-.5253,2.0125;-1.1728,1.2382,1.6688;1.2227,.0024,.0005;-.815,1.0338,-.901;-1.1721,2.0028,-.5528;-1.1703,.8251,-1.9098;.812,.2655,1.3467;1.1645,1.2453,1.6682;1.1697,-.5177,2.0148;.8161,-1.2968,-.4442;1.1728,-2.0636,.2432;1.1733,-1.4824,-1.4568;.8117,1.0364,-.9011;1.1676,.8269,-1.9095;1.1658,2.007,-.5545; 2.6893495 2.5278632 2.5265534 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. One-electron integral symmetry used in STVInt NBasis= 180 RedAO= T EigKep= 6.36D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 188 188 188 188 188 MxSgAt= 20 MxSgA2= 20. 1 open 1 1 1 -345.086594377501 -345.086594378 1 0.7564 3.426513277851e+02 -1.642362187961e+03 5.274006681599e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 5368709120 LenX= 5368632048 LenY= 5368596263 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7564 Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 46.8260, EpsInf= 2.0079) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 6045 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=554038893. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 5368709120 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 1.45D-14 1.59D-09 XBig12= 8.51D+01 6.32D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 1.45D-14 1.59D-09 XBig12= 1.43D+01 7.69D-01. 60 vectors produced by pass 2 Test12= 1.45D-14 1.59D-09 XBig12= 4.24D-01 1.94D-01. 60 vectors produced by pass 3 Test12= 1.45D-14 1.59D-09 XBig12= 3.26D-03 1.41D-02. 60 vectors produced by pass 4 Test12= 1.45D-14 1.59D-09 XBig12= 2.91D-05 1.45D-03. 60 vectors produced by pass 5 Test12= 1.45D-14 1.59D-09 XBig12= 3.51D-07 1.46D-04. 60 vectors produced by pass 6 Test12= 1.45D-14 1.59D-09 XBig12= 3.87D-09 1.26D-05. 24 vectors produced by pass 7 Test12= 1.45D-14 1.59D-09 XBig12= 2.93D-11 1.10D-06. 4 vectors produced by pass 8 Test12= 1.45D-14 1.59D-09 XBig12= 1.72D-13 6.88D-08. 1 vectors produced by pass 9 Test12= 1.45D-14 1.59D-09 XBig12= 1.30D-15 6.16D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 449 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 109.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 121.542 0.037 103.003 0.012 -0.019 103.020 90.485 0.021 80.105 0.007 -0.003 80.099 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 N C H H C H H N C H H C H H C H H C H H 14 13 1 1 13 1 1 14 13 1 1 13 1 1 13 1 1 13 1 1 0.13848 -0.01002 0.00427 0.00431 -0.01004 0.00428 0.00431 0.13850 -0.01004 0.00427 0.00432 -0.01006 0.00427 0.00432 -0.01003 0.00428 0.00431 -0.01003 0.00428 0.00431 44.74308 -11.26954 19.09986 19.27110 -11.28929 19.13874 19.24366 44.74839 -11.28400 19.10473 19.30359 -11.30402 19.10638 19.29701 -11.27958 19.12201 19.25482 -11.28002 19.12330 19.28035 15.96544 -4.02125 6.81530 6.87641 -4.02830 6.82918 6.86662 15.96734 -4.02641 6.81704 6.88800 -4.03356 6.81763 6.88565 -4.02484 6.82321 6.87060 -4.02499 6.82367 6.87971 14.92468 -3.75911 6.37103 6.42815 -3.76570 6.38400 6.41899 14.92646 -3.76394 6.37265 6.43898 -3.77062 6.37320 6.43679 -3.76246 6.37842 6.42272 -3.76261 6.37885 6.43123 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -345.0865944 0.756354 0. 0.750018 5.071E-10 7.89E-5 0.1864329 0.1927038 -344.8938906 -344.8929464 -344.9313988 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