Gaussian 16 GINC-EXP-1-09 ACOOKSY CN-tCo ES64L-G16RevC.01 26-Oct-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 44 44 92 92 436 (5D, 7F) CC-pVDZ 126 126 C1[X(C12H20N4O8)] C1[X(C12H20N4O8)] RPBE1PBE CC-pVDZ FOpt # opt pbe1pbe cc-pVDZ scrf=(smd,solvent=water) 328.15039999999993 0 1 AuxInfo=1/0/N:20,9,7,11,24,1,10,5,6,2,3,4,25,15,17,18,19,26;27;30;33;36;39;42/CRV:2.3,3.3,4.3,5.2,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,15.2,17.1;;;;;;/rA:44C3C3C3C3C3C3C3HC3C3C3HHHNHN2NO1CHHHC2N1OOHHOHHOHHOHHOHHOHH/rB:s1;s2;;;s5;s6;s7;s7;s9;s5s10;s1;s9;s11;s3s5;s15;s3s4;s1s4;s4;s18;s20;s20;s20;s10;s24;s2s6;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; /cm/shared/apps/spack/cpu/opt/spack/linux-centos8-zen/gcc-8.3.1/gaussian-16.C.01-po5bqktfeugvmjyga3v7eigbecnokxng/g16/g16 /cm/shared/apps/spack/cpu/opt/spack/linux-centos8-zen/gcc-8.3.1/gaussian-16.C.01-po5bqktfeugvmjyga3v7eigbecnokxng/g16/l1.exe "/scratch/acooksy/job_25882903/Gau-1161832.inp" -scrdir="/scratch/acooksy/job_25882903/" CPU=0,1,2,3 nprocshared=4 mem=400MW chk=tCo-CN+6H2O_pbe_ccpVDZ_smd.chk # opt pbe1pbe cc-pVDZ scrf=(smd,solvent=water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=16,11=2,25=1,30=1,70=32201,71=1,72=1,74=-13/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=16,11=2,25=1,30=1,70=32205,71=1,72=1,74=-13/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 CN-tCo Add virtual bond connecting atoms H43 and O39 Dist= 3.05D+00. Add virtual bond connecting atoms O42 and H16 Dist= 3.16D+00. Add virtual bond connecting atoms H37 and O33 Dist= 3.26D+00. Add virtual bond connecting atoms O19 and H34 Dist= 3.36D+00. Add virtual bond connecting atoms H40 and O36 Dist= 3.30D+00. Add virtual bond connecting atoms H31 and O27 Dist= 3.48D+00. Add virtual bond connecting atoms H29 and O26 Dist= 3.65D+00. Add virtual bond connecting atoms O30 and H12 Dist= 3.86D+00. Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 9 9 10 10 11 12 15 16 18 19 20 20 20 24 26 27 27 27 30 30 33 33 33 36 36 36 39 39 39 42 42 2 12 18 3 26 15 17 17 18 19 6 11 15 7 26 8 9 10 13 11 24 14 30 16 42 20 34 21 22 23 25 29 28 29 31 31 32 34 35 37 37 38 40 40 41 43 43 44 1.358 1.0968 1.3673 1.4328 1.3963 1.3559 1.3268 1.3727 1.4081 1.2357 1.4073 1.3965 1.3973 1.3908 1.3829 1.0916 1.3958 1.4047 1.0898 1.4072 1.4361 1.0909 2.0411 1.0517 1.6745 1.4645 1.7795 1.0989 1.0974 1.1001 1.1643 1.9315 0.9699 0.9756 1.8416 0.9836 0.9694 0.985 0.9684 1.7267 0.9926 0.969 1.7455 0.991 0.9788 1.6115 1.0103 0.97 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 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 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 2 2 12 1 1 3 2 2 15 17 17 18 6 6 11 5 5 7 6 6 8 7 7 10 9 9 11 5 5 10 3 3 5 3 1 1 4 4 18 18 18 21 21 22 2 2 6 28 28 29 12 12 31 27 34 34 35 37 37 38 40 40 41 16 16 43 39 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 10 10 11 11 11 15 15 15 17 18 18 18 19 20 20 20 20 20 20 26 26 26 27 27 27 30 30 30 31 33 33 33 36 36 36 39 39 39 42 42 42 43 12 18 18 3 26 26 15 17 17 18 19 19 11 15 15 7 26 26 8 9 9 10 13 13 11 24 24 10 14 14 5 16 16 4 4 20 20 34 21 22 23 22 23 23 6 29 29 29 31 31 31 32 32 30 35 37 37 38 40 40 41 43 43 43 44 44 42 123.4114 119.6286 116.9599 118.4299 119.6065 121.9479 118.273 121.6295 120.0967 118.465 123.636 117.8987 118.8909 120.0256 121.0834 121.3584 120.7768 117.8608 118.9926 119.7243 121.2828 119.6736 120.2736 120.0524 120.3149 119.8983 119.7868 120.0321 118.7811 121.1857 120.852 121.6153 117.5158 120.4038 121.4344 120.3817 118.1838 140.0735 109.7313 108.4399 110.2293 110.3225 107.785 110.3328 117.6116 121.7565 120.3628 103.587 111.8579 99.9739 88.8899 110.2869 102.8747 162.2775 103.2056 106.4108 116.5439 103.0308 96.0461 105.8229 104.3748 124.2399 102.1467 94.4385 111.6879 102.2954 160.6023 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 1 15 10 26 19 33 36 1 15 10 26 19 33 36 12 16 24 29 34 37 40 12 16 24 29 34 37 40 30 42 25 27 33 36 39 30 42 25 27 33 36 39 7 11 44 12 38 1 4 7 11 44 12 38 1 4 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 183.6679 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 170.8464 180.3966 176.4883 177.3199 167.944 168.7464 181.9388 181.0583 180.2364 175.5371 194.4368 177.2611 175.6909 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 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 12 12 18 18 2 2 18 18 2 2 12 12 1 1 26 26 1 1 3 3 2 2 17 17 2 15 18 19 17 17 19 19 17 18 11 11 15 15 6 6 15 15 6 6 11 11 5 5 26 26 5 5 7 7 6 6 8 8 7 7 13 13 9 9 24 24 3 3 5 5 1 1 1 4 4 4 4 4 2 2 6 6 28 29 12 32 34 34 35 35 37 37 38 38 40 41 16 44 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 15 15 15 15 18 18 18 18 18 18 19 19 26 26 26 26 27 27 30 30 33 33 33 33 36 36 36 36 39 39 42 42 2 2 2 2 30 30 30 30 18 18 18 18 3 3 3 3 26 26 26 26 15 15 15 15 17 17 17 17 18 18 18 18 19 19 6 6 6 6 11 11 11 11 15 15 15 15 7 7 7 7 26 26 26 26 9 9 9 9 10 10 10 10 11 11 11 11 42 42 42 42 20 20 20 20 20 20 33 33 27 27 27 27 31 31 31 31 36 36 36 36 39 39 39 39 43 43 43 43 3 26 3 26 31 32 31 32 4 20 4 20 15 17 15 17 6 29 6 29 5 16 5 16 4 4 3 3 1 20 1 20 34 34 7 26 7 26 10 14 10 14 3 16 3 16 8 9 8 9 2 29 2 29 10 13 10 13 11 24 11 24 5 14 5 14 43 44 43 44 21 22 23 21 22 23 35 37 28 31 28 31 30 30 27 27 38 40 38 40 41 43 41 43 42 42 39 39 -179.581 1.8352 0.5365 -178.0473 -16.9271 86.8407 161.4681 -94.764 -1.0121 179.1273 179.098 -0.7627 179.506 -0.18 -1.9451 178.3689 -174.3943 11.5459 7.0734 -166.9864 -4.2855 177.2466 175.4055 -3.0624 0.2862 -179.3942 -0.725 179.0629 1.101 -179.0355 -178.6993 1.1643 -9.9163 169.8728 -0.7309 -179.9978 179.427 0.1601 0.8632 -178.7595 -179.2964 1.0809 5.2424 -176.2288 -174.5962 3.9326 -179.6791 0.1088 -0.3916 179.3963 -6.0911 168.0555 174.617 -11.2364 0.3766 -179.8498 -179.8405 -0.0669 -0.2366 179.7535 179.9893 -0.0206 -0.3927 179.2207 179.6171 -0.7695 12.9933 -93.6878 -164.4628 88.8562 -124.886 -4.3202 116.559 55.249 175.8148 -63.3061 -140.8094 -20.9402 96.8699 -17.513 -75.5146 170.1024 -120.8793 -11.7594 23.0278 -87.5391 -61.1425 44.9558 51.2304 157.3287 -53.2504 -165.7804 50.86 -61.67 154.1889 37.2088 -42.9596 70.3863 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|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 460 A 436 A 932 460 2129.3951857884 44 1.00e+00 60 F Berny optimization. local minimum Step number 46 out of a maximum of 237 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00025 0.00068 0.00199 0.00257 0.00360 0.00492 0.00568 0.00628 0.00706 0.00751 0.00779 0.01052 0.01234 0.01380 0.01534 0.01599 0.01635 0.01740 0.01838 0.01874 0.01935 0.01984 0.02015 0.02021 0.02043 0.02049 0.02073 0.02090 0.02103 0.02133 0.02173 0.02183 0.02313 0.02517 0.02759 0.03170 0.03470 0.03672 0.04034 0.04325 0.04626 0.04780 0.04885 0.05490 0.05717 0.06129 0.06561 0.06670 0.06837 0.07133 0.07214 0.07396 0.07464 0.07620 0.07654 0.07979 0.08121 0.08806 0.09927 0.10124 0.10846 0.12534 0.12674 0.13928 0.14826 0.15737 0.15878 0.16002 0.16007 0.16020 0.16038 0.16083 0.18002 0.19447 0.22135 0.22434 0.22785 0.23431 0.23528 0.24092 0.24542 0.24795 0.24939 0.25330 0.25933 0.27777 0.33265 0.33654 0.33797 0.33977 0.34629 0.34714 0.34832 0.35085 0.36553 0.39133 0.39395 0.40160 0.40488 0.41935 0.42034 0.43586 0.44890 0.45032 0.45781 0.46453 0.46603 0.47064 0.47330 0.48486 0.48951 0.49380 0.49793 0.50938 0.51393 0.52560 0.53117 0.53355 0.53413 0.53532 0.53897 0.54278 0.54892 0.62060 0.85753 1.25049 -6.66152602e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 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 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 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 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 2.55928 2.06688 2.57393 2.68693 2.61131 2.54575 2.50511 2.57063 2.61955 2.35180 2.65403 2.62499 2.63060 2.62153 2.58572 2.06171 2.62792 2.64520 2.05930 2.65260 2.69781 2.06081 4.15061 1.98165 3.22005 2.75162 3.30169 2.07474 2.07018 2.07562 2.20305 3.70016 1.83155 1.83825 3.37365 1.86106 1.82921 1.86172 1.82995 3.21193 1.87748 1.83005 3.28338 1.87097 1.86096 3.14935 1.88910 1.83121 2.14271 2.09205 2.04841 2.06356 2.09002 2.12960 2.07350 2.11720 2.09248 2.07950 2.13240 2.07124 2.07455 2.09204 2.11660 2.11985 2.11269 2.05063 2.07228 2.09046 2.12044 2.08217 2.10069 2.10033 2.10845 2.09120 2.08354 2.09084 2.08396 2.10838 2.10103 2.10533 2.07226 2.10052 2.11327 2.10406 2.06579 2.13121 1.92101 1.89390 1.92347 1.91394 1.89688 1.91469 2.05465 2.09891 2.11158 1.78523 1.77970 1.71590 1.35735 1.45413 1.78255 3.04110 1.79139 1.81808 1.81389 1.78796 1.62156 1.68536 1.77786 1.84594 1.61070 1.63752 1.74904 1.79148 2.94882 3.22829 3.06973 3.14418 3.09737 3.19323 3.07396 2.98973 3.08021 3.10065 3.14221 2.95906 3.25944 3.09150 3.14483 3.13249 -0.01038 -0.01433 3.12598 -0.25788 1.55630 2.93578 -1.53322 -0.00376 -3.13266 3.13288 0.00398 -3.12256 0.01680 0.02035 -3.12348 3.06980 0.12918 -0.07313 -3.01375 0.03529 3.07311 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-0.00009 -0.00015 -0.00007 -0.00012 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00063 0.00069 0.00048 0.00054 -0.00010 -0.00009 -0.00009 -0.00006 -0.00006 -0.00006 -0.00033 -0.00023 0.00021 -0.00027 0.00022 -0.00026 0.00020 0.00029 -0.00013 0.00020 0.00020 0.00024 0.00025 0.00028 0.00012 -0.00020 0.00016 -0.00017 0.00188 0.00175 -0.00197 -0.00224 2.55928 2.06690 2.57394 2.68693 2.61131 2.54577 2.50510 2.57065 2.61954 2.35180 2.65402 2.62499 2.63059 2.62153 2.58573 2.06171 2.62792 2.64520 2.05930 2.65260 2.69781 2.06081 4.14990 1.98157 3.22061 2.75163 3.30131 2.07474 2.07018 2.07562 2.20305 3.70005 1.83155 1.83825 3.37358 1.86105 1.82921 1.86175 1.82996 3.21165 1.87753 1.83005 3.28326 1.87098 1.86094 3.14942 1.88909 1.83121 2.14275 2.09205 2.04838 2.06355 2.09003 2.12960 2.07349 2.11722 2.09248 2.07949 2.13240 2.07125 2.07456 2.09203 2.11660 2.11984 2.11269 2.05064 2.07229 2.09046 2.12043 2.08217 2.10069 2.10033 2.10844 2.09119 2.08355 2.09084 2.08394 2.10840 2.10105 2.10529 2.07227 2.10051 2.11329 2.10405 2.06578 2.13129 1.92101 1.89390 1.92347 1.91394 1.89688 1.91469 2.05466 2.09894 2.11153 1.78524 1.78017 1.71585 1.35722 1.45384 1.78258 3.04140 1.79142 1.81802 1.81392 1.78800 1.62139 1.68541 1.77789 1.84621 1.61094 1.63754 1.74877 1.79146 2.94839 3.22826 3.06967 3.14409 3.09712 3.19338 3.07418 2.98984 3.08009 3.10062 3.14217 2.95921 3.25918 3.09161 3.14483 3.13249 -0.01036 -0.01428 3.12606 -0.25805 1.55625 2.93563 -1.53326 -0.00375 -3.13262 3.13294 0.00407 -3.12263 0.01670 0.02024 -3.12361 3.06990 0.12935 -0.07299 -3.01355 0.03532 3.07302 -3.10405 -0.06635 -0.00025 3.13906 -0.01800 3.13403 0.02035 -3.13370 -3.13131 -0.00217 -1.02000 2.13198 -0.01139 3.12257 3.13079 -0.01844 0.00466 -3.13452 -3.13752 0.00648 -0.03676 -3.07640 3.10544 0.06579 -3.12936 0.01036 0.01961 -3.12386 0.07117 3.01020 -3.07777 -0.13874 -0.00256 3.13984 3.13711 -0.00368 -0.00401 3.13889 3.13678 -0.00351 0.00290 -3.14114 -3.13999 -0.00084 0.16989 -1.64121 -3.10254 1.36954 -2.13110 -0.03665 2.06018 1.02288 3.11733 -1.06903 -1.11867 0.75894 1.46812 -0.32992 -1.39869 3.08645 -1.83358 -0.00918 0.31452 -1.08670 -1.16460 0.52387 0.69943 2.38789 -0.97780 -2.62664 0.81199 -0.83685 2.01902 0.22108 -0.36255 1.40637 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000004 0.001369 0.000265 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.330849e-08 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 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 9 9 10 10 11 12 15 16 18 19 20 20 20 24 26 27 27 27 30 30 33 33 33 36 36 36 39 39 39 42 42 2 12 18 3 26 15 17 17 18 19 6 11 15 7 26 8 9 10 13 11 24 14 30 16 42 20 34 21 22 23 25 29 28 29 31 31 32 34 35 37 37 38 40 40 41 43 43 44 1.3543 1.0937 1.3621 1.4219 1.3818 1.3472 1.3256 1.3603 1.3862 1.2445 1.4045 1.3891 1.3921 1.3873 1.3683 1.091 1.3906 1.3998 1.0897 1.4037 1.4276 1.0905 2.1964 1.0486 1.704 1.4561 1.7472 1.0979 1.0955 1.0984 1.1658 1.958 0.9692 0.9728 1.7853 0.9848 0.968 0.9852 0.9684 1.6997 0.9935 0.9684 1.7375 0.9901 0.9848 1.6666 0.9997 0.969 -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 = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 2 2 12 1 1 3 2 2 15 17 17 18 6 6 11 5 5 7 6 6 8 7 7 10 9 9 11 5 5 10 3 3 5 3 1 1 4 4 18 18 18 21 21 22 2 2 6 28 28 29 12 12 31 27 34 34 35 37 37 38 40 40 41 16 16 43 39 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 10 10 11 11 11 15 15 15 17 18 18 18 19 20 20 20 20 20 20 26 26 26 27 27 27 30 30 30 31 33 33 33 36 36 36 39 39 39 42 42 42 43 12 18 18 3 26 26 15 17 17 18 19 19 11 15 15 7 26 26 8 9 9 10 13 13 11 24 24 10 14 14 5 16 16 4 4 20 20 34 21 22 23 22 23 23 6 29 29 29 31 31 31 32 32 30 35 37 37 38 40 40 41 43 43 43 44 44 42 122.7683 119.8658 117.3652 118.2334 119.7495 122.017 118.803 121.3064 119.8905 119.1464 122.1778 118.6732 118.863 119.8649 121.2721 121.4582 121.0481 117.4923 118.7332 119.7746 121.4921 119.2993 120.3608 120.3399 120.8052 119.8168 119.378 119.7965 119.4021 120.8013 120.3803 120.6266 118.7319 120.3511 121.0815 120.5535 118.3611 122.1093 110.0657 108.5123 110.2065 109.6609 108.6833 109.7036 117.7229 120.2585 120.9844 102.2859 101.9692 98.3138 77.7702 83.3153 102.1329 174.2419 102.6393 104.1681 103.928 102.4424 92.9087 96.5643 101.864 105.7645 92.2863 93.8231 100.2123 102.6445 168.9548 -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 = 0.0|-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 = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 1 15 10 26 19 33 36 1 15 10 26 19 33 12 16 24 29 34 37 40 12 16 24 29 34 37 30 42 25 27 33 36 39 30 42 25 27 33 36 7 11 44 12 38 1 4 7 11 44 12 38 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 184.9674 -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 = 0.0 175.8824 180.1481 177.4664 182.9585 176.1251 171.2991 176.4829 177.6544 180.0353 169.5418 186.7524 177.1299 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 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 12 12 18 18 2 2 18 18 2 2 12 12 1 1 26 26 1 1 3 3 2 2 17 17 2 15 18 19 17 17 19 19 17 18 11 11 15 15 6 6 15 15 6 6 11 11 5 5 26 26 5 5 7 7 6 6 8 8 7 7 13 13 9 9 24 24 3 3 5 5 1 1 1 4 4 4 4 4 2 2 6 6 28 29 12 32 34 34 35 35 37 37 38 38 40 41 16 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 15 15 15 15 18 18 18 18 18 18 19 19 26 26 26 26 27 27 30 30 33 33 33 33 36 36 36 36 39 39 42 2 2 2 2 30 30 30 30 18 18 18 18 3 3 3 3 26 26 26 26 15 15 15 15 17 17 17 17 18 18 18 18 19 19 6 6 6 6 11 11 11 11 15 15 15 15 7 7 7 7 26 26 26 26 9 9 9 9 10 10 10 10 11 11 11 11 42 42 42 42 20 20 20 20 20 20 33 33 27 27 27 27 31 31 31 31 36 36 36 36 39 39 39 39 43 43 43 3 26 3 26 31 32 31 32 4 20 4 20 15 17 15 17 6 29 6 29 5 16 5 16 4 4 3 3 1 20 1 20 34 34 7 26 7 26 10 14 10 14 3 16 3 16 8 9 8 9 2 29 2 29 10 13 10 13 11 24 11 24 5 14 5 14 43 44 43 44 21 22 23 21 22 23 35 37 28 31 28 31 30 30 27 27 38 40 38 40 41 43 41 43 42 42 39 179.4786 -0.5947 -0.8213 179.1054 -14.7752 89.1695 168.208 -87.8473 -0.2152 -179.4883 179.5008 0.2278 -178.9093 0.9626 1.1658 -178.9623 175.8863 7.4013 -4.1899 -172.6749 2.0219 176.0764 -177.8519 -3.7974 -0.0186 179.8519 -1.0304 179.5684 1.1673 -179.5441 -179.4104 -0.1218 -58.4394 122.1567 -0.652 178.9091 179.3814 -1.0574 0.2664 -179.5941 -179.7675 0.372 -2.1067 -176.2726 177.9275 3.7616 -179.2998 0.5935 1.1241 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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 = 0.0|-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 = 0.0|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.15039999999993 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17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 6 6 6 6 6 6 6 1 6 6 6 1 1 1 7 1 7 7 8 6 1 1 1 6 7 8 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 0.003406132 -0.004973640 -0.000804624 -0.002883213 -0.003596072 -0.000546415 -0.005271247 0.004212090 0.000938855 -0.017049820 0.009904011 0.002189078 0.000205112 -0.000382998 -0.000038940 0.005209449 0.003302724 -0.000617982 0.000588746 -0.003338944 -0.000272467 0.000294509 -0.000324412 -0.000318787 0.002484318 -0.001204163 -0.000265321 0.000612898 0.001144206 0.000026585 0.001241578 0.003079109 0.000206072 -0.000822262 -0.000198651 -0.000031306 0.000028473 0.000353919 -0.000030622 -0.000753055 0.000190431 -0.000309186 0.000775134 0.003107534 0.000422367 -0.000446359 0.001897682 -0.000085213 0.006477793 0.002911156 -0.000267928 0.001442578 -0.006709904 -0.000731416 0.003697966 -0.003149567 -0.001651218 -0.002278275 -0.004905228 0.000121921 -0.001225991 0.000892323 -0.000199025 0.001017495 -0.001500192 -0.000013122 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30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 C C C C C C C H C C C H H H N H N N O C H H H C N O O H H O H H O H H O H H O H H O H H 0.209148 0.015732 0.333728 0.363177 0.114304 0.182043 -0.037748 0.043215 0.049895 -0.052456 0.052168 0.044150 0.039880 0.031902 -0.224829 0.128797 -0.404221 -0.310351 -0.415740 0.027720 0.079774 0.074350 0.080925 -0.001076 -0.204914 -0.330646 -0.332146 0.191289 0.204197 -0.321884 0.166339 0.182319 -0.340686 0.177029 0.187467 -0.351298 0.174583 0.182407 -0.375769 0.165307 0.161882 -0.340161 0.194981 0.185215 -0.00000 -19.29971 -19.21841 -19.20765 -19.20444 -19.20104 -19.19692 -19.19455 -19.19043 -14.46876 -14.44132 -14.40393 -14.40352 -10.36813 -10.34776 -10.32707 -10.31453 -10.30518 -10.29792 -10.28811 -10.28386 -10.26671 -10.26392 -10.26199 -10.25569 -1.15521 -1.09649 -1.03679 -1.03263 -1.03234 -1.02158 -1.01529 -1.01098 -1.00367 -0.99916 -0.94939 -0.94117 -0.90339 -0.84200 -0.80034 -0.79539 -0.73976 -0.71215 -0.70855 -0.67508 -0.63720 -0.61034 -0.59893 -0.57416 -0.54663 -0.53635 -0.52917 -0.52396 -0.51994 -0.51634 -0.51534 -0.51306 -0.51097 -0.50505 -0.50205 -0.48695 -0.46411 -0.46241 -0.45298 -0.44162 -0.43748 -0.42971 -0.42419 -0.41842 -0.41388 -0.41090 -0.40823 -0.40282 -0.39439 -0.39053 -0.38973 -0.38859 -0.37770 -0.37382 -0.35447 -0.34538 -0.32406 -0.32264 -0.31838 -0.31618 -0.31160 -0.30979 -0.30710 -0.30379 -0.29669 -0.28017 -0.25878 -0.21490 -0.05275 -0.04088 -0.01444 0.01682 0.03530 0.06995 0.07109 0.07660 0.08478 0.08792 0.09789 0.10408 0.12791 0.12952 0.13832 0.14336 0.14973 0.16210 0.16953 0.17359 0.17725 0.18545 0.18691 0.19241 0.20848 0.22169 0.22794 0.23279 0.24550 0.24637 0.25740 0.26166 0.26586 0.27882 0.29349 0.30589 0.31661 0.32064 0.32357 0.33926 0.35531 0.37451 0.38450 0.39245 0.40244 0.41219 0.43236 0.43391 0.44156 0.44671 0.46294 0.47090 0.47828 0.48893 0.49271 0.49854 0.50390 0.50557 0.51360 0.51695 0.51991 0.52883 0.53304 0.53660 0.54283 0.54559 0.54985 0.56503 0.56925 0.57522 0.57961 0.59540 0.60905 0.61163 0.61940 0.62683 0.63030 0.63636 0.63960 0.64709 0.65138 0.65607 0.65943 0.66187 0.66423 0.67610 0.68070 0.68814 0.69163 0.69677 0.70831 0.71446 0.74209 0.74443 0.74651 0.75721 0.78528 0.80273 0.81135 0.81512 0.81980 0.84405 0.84746 0.85772 0.86468 0.86943 0.87275 0.88248 0.88499 0.89193 0.90708 0.91024 0.91500 0.93357 0.94454 0.95098 0.96214 0.96660 0.97222 0.97768 0.98578 0.99425 1.00086 1.00811 1.01161 1.02049 1.02220 1.02985 1.03586 1.04114 1.04693 1.05472 1.05829 1.06243 1.06907 1.07165 1.08247 1.08634 1.09453 1.10974 1.11292 1.11591 1.12842 1.13372 1.14737 1.15193 1.16142 1.16528 1.16970 1.18221 1.19112 1.19873 1.20381 1.21024 1.22366 1.22752 1.23902 1.24715 1.25296 1.26290 1.26652 1.27251 1.28190 1.28752 1.29193 1.30227 1.30630 1.31024 1.31160 1.32804 1.34000 1.35020 1.35398 1.38213 1.39296 1.40131 1.42245 1.42446 1.43907 1.44507 1.44892 1.45305 1.46108 1.47638 1.47843 1.49715 1.51023 1.51396 1.51850 1.51904 1.52568 1.53068 1.55098 1.56119 1.56702 1.58112 1.59381 1.60870 1.61593 1.62104 1.63260 1.63368 1.63670 1.64191 1.64601 1.65696 1.66050 1.66981 1.67378 1.68232 1.69409 1.70051 1.70871 1.71951 1.72376 1.73390 1.73624 1.73885 1.74746 1.76206 1.76380 1.77059 1.78066 1.78207 1.78643 1.79107 1.79506 1.80487 1.81430 1.82173 1.83156 1.83640 1.84598 1.85525 1.88077 1.89675 1.90198 1.90890 1.91911 1.93122 1.94258 1.94526 1.97254 1.99432 2.01184 2.03273 2.04409 2.05551 2.06086 2.08386 2.10469 2.12084 2.13265 2.14030 2.14302 2.14876 2.15224 2.16426 2.16754 2.17865 2.19486 2.22012 2.25189 2.26435 2.30118 2.33712 2.33763 2.34605 2.36272 2.38605 2.39867 2.41688 2.42415 2.43070 2.45267 2.46292 2.48436 2.49594 2.50082 2.52051 2.52981 2.53519 2.54627 2.55546 2.57504 2.58427 2.59160 2.61931 2.62897 2.64037 2.66010 2.69047 2.69893 2.71865 2.73856 2.79390 2.81219 2.82653 2.85567 2.86321 2.88426 2.89958 2.91109 2.92143 2.93061 2.93281 2.94135 2.94558 2.95421 2.95699 2.96249 2.96404 2.97253 2.98747 2.99339 3.02468 3.03918 3.08470 3.12406 3.13159 3.13650 3.14390 3.15319 3.15558 3.17572 3.23930 3.27722 3.41480 3.45027 3.46552 3.48436 3.49170 3.50554 3.51973 3.52934 3.55991 3.67800 3.69523 3.79165 3.79316 3.79971 3.80797 3.81575 3.84750 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 C C C C C C C H C C C H H H N H N N O C H H H C N O O H H O H H O H H O H H O H H O H H 0.214218 0.021677 0.339832 0.365889 0.121026 0.181306 -0.040578 0.041207 0.052461 -0.047844 0.052026 0.026844 0.039643 0.038127 -0.215637 0.123722 -0.409618 -0.291523 -0.439396 0.029742 0.082136 0.071040 0.082006 -0.005648 -0.206875 -0.310141 -0.320480 0.191663 0.207126 -0.340776 0.170285 0.182537 -0.337325 0.181653 0.186715 -0.351786 0.172951 0.178257 -0.385426 0.157603 0.164842 -0.336970 0.176827 0.186662 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4670 11.7992 1.7563 12.0191 -198.8684 -184.2931 -131.3704 1.6916 17.1042 1.7396 -27.3577 -12.7825 40.1402 1.6916 17.1042 1.7396 234.4532 48.6799 10.6415 -13.6768 306.1920 40.8647 39.9321 13.8177 -29.0545 6.1504 -10875.1423 -6532.0808 -362.3511 -787.6625 224.0932 -89.8040 84.6927 109.8462 27.4409 -2973.1117 -1403.0289 -801.0032 45.5864 86.1823 -3.9141 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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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 1-A -1288.899931 5.133E-9 1.077E-5 -19.8419847,-9.3987486,29.2407333,0.027651,13.7195941,2.3514631 C01 [X(C12H20N4O8)] -1.0560369 4.5474203 0.7523914 0.000027069 0.000001983 -0.000004293 -0.000007487 -0.000018923 -0.000000267 -0.000002671 0.000021374 0.000004810 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0.000011313 -0.000015204 0.000005985 0.000013096 -0.000008516 -0.000003117 0.000010853 -0.000018316 0.000010507 -0.000032321 0.000008144 -0.000025412 -0.000000553 -0.000010296 0.000001128 -0.000005281 -0.000001759 0.000001388 -0.000004434 -0.000006210 0.000000242 -0.000006129 -0.000008092 -0.000000424 -0.000025647 -0.000004672 0.000002266 -0.000005457 -0.000004204 -0.000015284 -0.000004079 -0.000005836 -0.000001855 -0.000007404 -0.000006313 -0.000024936 0.000013735 -0.000009831 0.000026984 -0.000009481 0.000004720 0.000002456 328.15039999999993 AuxInfo=1/0/N:20,9,7,11,24,1,10,5,6,2,3,4,25,15,17,18,19,26;27;30;33;36;39;42/CRV:2.3,3.3,4.3,5.2,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,15.2,17.1;;;;;;/rA:44C3C3C3C3C3C3C3HC3C3C3HHHNHN2NO1CHHHC2N1OOHHOHHOHHOHHOHHOHH/rB:s1;s2;;;s5;s6;s7;s7;s9;s5s10;s1;s9;s11;s3s5;s15;s3s4;s1s4;s4;s18;s20;s20;s20;s10;s24;s2s6;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 26-Oct-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 126 C1[X(C12H20N4O8)] RPBE1PBE TD-FC CC-pVDZ SP # td=(nstates=30) pbe1pbe cc-pVDZ scrf=(smd,solvent=water) geom=check guess=check 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.15039999999993 AuxInfo=1/0/N:20,9,7,11,24,1,10,5,6,2,3,4,25,15,17,18,19,26;27;30;33;36;39;42/CRV:2.3,3.3,4.3,5.2,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,15.2,17.1;;;;;;/rA:44C3C3C3C3C3C3C3HC3C3C3HHHNHN2NO1CHHHC2N1OOHHOHHOHHOHHOHHOHH/rB:s1;s2;;;s5;s6;s7;s7;s9;s5s10;s1;s9;s11;s3s5;s15;s3s4;s1s4;s4;s18;s20;s20;s20;s10;s24;s2s6;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; nprocshared=4 mem=400MW chk=tCo-CN+6H2O_pbe_ccpVDZ_smd.chk # td=(nstates=30) pbe1pbe cc-pVDZ scrf=(smd,solvent=water) geom=check 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=16,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-13,116=-2/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=1,108=30/1 9/41=30,42=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 CN-tCo Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "tCo-CN+6H2O_pbe_ccpVDZ_smd.chk" Charge = 0 Multiplicity = 1 CC-pVDZ (5D, 7F) 460 A 436 A 436 932 460 92 92 2154.8968790533 44 44 44 1.00e+00 60 F 0.000000 1.354312 0.000000 2.382807 1.421863 0.000000 2.392963 2.752142 2.330286 0.000000 4.090451 2.736930 2.376860 4.706865 0.000000 3.595682 2.353919 2.773620 4.920777 1.404452 0.000000 4.719281 3.611883 4.160569 6.272807 2.435269 1.387254 0.000000 4.809075 3.932329 4.777441 6.680580 3.411292 2.137745 1.091009 0.000000 5.967470 4.756335 5.004029 7.262754 2.810820 2.402986 1.390634 2.170085 0.000000 6.276782 4.952897 4.792654 7.122044 2.416146 2.764594 2.407996 3.409682 1.399779 0.000000 5.478899 4.125439 3.650607 5.957358 1.389083 2.405307 2.799190 3.889685 2.437670 1.403696 0.000000 1.093747 2.152651 3.402645 3.364219 4.785708 4.004269 4.894677 4.735732 6.238952 6.765311 6.149776 0.000000 6.872726 5.725050 6.068482 8.300268 3.900534 3.393687 2.157154 2.511380 1.089736 2.165165 3.424907 7.032437 0.000000 6.103541 4.773914 3.999725 6.180422 2.146205 3.394872 3.889721 4.980153 3.428152 2.174244 1.090534 6.887434 4.329020 0.000000 3.603689 2.383749 1.347153 3.562301 1.392054 2.420203 3.698112 4.557161 4.202581 3.699980 2.423824 4.528347 5.292308 2.657927 0.000000 4.463267 3.346126 2.086586 3.911333 2.107352 3.361656 4.537260 5.473614 4.808654 4.027610 2.631780 5.452180 5.882404 2.415247 1.048646 0.000000 2.752103 2.395387 1.325650 1.360321 3.588234 4.099090 5.485814 6.078615 6.301797 5.982921 4.736453 3.844573 7.374662 4.864812 2.313462 2.554863 0.000000 1.362063 2.350861 2.706214 1.386206 4.895185 4.704165 5.936943 6.124418 7.105842 7.235273 6.256868 2.102631 8.067384 6.699172 4.053197 4.683541 2.368303 0.000000 3.509660 3.995706 3.475639 1.244520 5.833530 6.144976 7.506074 7.924999 8.462159 8.243040 7.016132 4.365536 9.511236 7.117507 4.593767 4.743936 2.280890 2.264047 0.000000 2.447820 3.688736 4.161612 2.441193 6.324968 6.018469 7.166559 7.209292 8.405446 8.630482 7.696274 2.620297 9.319646 8.154995 5.508712 6.111423 3.688871 1.456097 2.681728 0.000000 3.178257 4.328627 4.642264 2.729003 6.852908 6.636529 7.804811 7.881788 9.008045 9.173224 8.193073 3.398043 9.935534 8.587784 5.961428 6.466273 4.010464 2.102997 2.654003 1.097904 0.000000 2.500247 3.852625 4.650724 3.341277 6.584607 6.045284 7.047654 6.924816 8.362953 8.762787 7.972831 2.190177 9.196735 8.554836 5.971027 6.700887 4.449377 2.081650 3.754180 1.095494 1.792996 0.000000 3.156792 4.309637 4.644932 2.749666 6.860453 6.629849 7.803187 7.872912 9.018518 9.192216 8.212132 3.362137 9.947316 8.613295 5.968065 6.500006 4.029842 2.105105 2.692180 1.098369 1.784488 1.793847 0.000000 7.683909 6.349250 6.068184 8.388595 3.715920 4.192203 3.714060 4.612260 2.446375 1.427620 2.444300 8.191981 2.676747 2.680141 4.868115 4.971888 7.180413 8.597727 9.459549 10.010539 10.527528 10.175589 10.553959 0.000000 8.838259 7.498737 7.153589 9.458124 4.831940 5.358005 4.831113 5.671072 3.505400 2.593422 3.503631 9.357305 3.492543 3.496478 5.908473 5.890937 8.214366 9.724937 10.493846 11.147046 11.647235 11.332410 11.678393 1.165804 0.000000 2.366627 1.381846 2.452458 4.133878 2.413925 1.368307 2.355686 2.556438 3.633356 4.132281 3.665809 2.646858 4.510834 4.554196 2.803652 3.850994 3.659741 3.613486 5.377324 4.814117 5.492864 4.735659 5.458357 5.559828 6.725577 0.000000 3.752001 3.790181 5.162577 6.118842 5.157244 3.815566 3.764732 2.978406 5.079104 6.143172 6.179741 3.029744 5.459821 7.195555 5.700938 6.740788 6.142932 5.040610 7.249172 5.598678 6.258676 4.936913 6.336954 7.464570 8.568044 2.920509 0.000000 3.942523 3.969533 5.277905 6.220408 5.259348 3.976361 3.922535 3.195985 5.177137 6.210621 6.248828 3.282113 5.548447 7.245668 5.795331 6.801835 6.235047 5.177017 7.332399 5.730517 6.240553 5.091473 6.586886 7.506376 8.594668 3.167154 0.969214 0.000000 3.089280 2.910369 4.255294 5.396435 4.229029 2.909419 3.056295 2.465917 4.429384 5.380041 5.303591 2.587232 4.960203 6.298980 4.753212 5.797422 5.296803 4.436898 6.574843 5.201301 5.902789 4.700682 5.914448 6.747024 7.878605 1.958041 0.972760 1.512243 0.000000 3.286172 4.226792 5.564443 5.404411 6.613516 5.547621 6.028430 5.481879 7.417331 8.242671 7.897306 2.196410 7.983741 8.759068 6.599424 7.572237 6.027372 4.037824 6.230103 3.860687 4.552467 2.879399 4.451451 9.650471 10.803524 4.231803 2.766883 3.123349 3.031429 0.000000 3.256069 3.915835 5.321209 5.570581 6.042578 4.869145 5.202204 4.581629 6.580603 7.486609 7.260397 2.208546 7.090753 8.180880 6.211541 7.224415 5.983384 4.274178 6.532406 4.404486 5.092957 3.539061 5.075891 8.874299 10.015238 3.632464 1.785258 2.200955 2.153049 0.984829 0.000000 3.296448 4.206226 5.506833 5.342657 6.574592 5.542369 6.053194 5.542581 7.429795 8.225369 7.857271 2.294826 8.012495 8.702023 6.535593 7.501787 5.954858 4.016860 6.158696 3.868927 4.727817 2.964751 4.249924 9.629056 10.779589 4.235541 3.091663 3.671728 3.204616 0.967977 1.519076 0.000000 5.662847 5.932625 5.155513 3.549419 7.232426 7.789220 9.144287 9.676659 9.932969 9.506322 8.201761 6.507947 10.996353 8.068073 5.926984 5.775044 3.975112 4.566141 2.727855 4.833759 4.991214 5.855119 4.252059 10.564909 11.490454 7.222211 9.338126 9.600006 8.588451 8.267289 8.620287 7.938508 0.000000 4.839512 5.156419 4.417096 2.629259 6.613150 7.112921 8.483886 8.991433 9.324486 8.953031 7.656608 5.706212 10.391483 7.590781 5.299189 5.226915 3.182529 3.693428 1.747178 4.019110 4.126275 5.073079 3.586634 10.067130 11.032237 6.490029 8.564984 8.768745 7.830074 7.522672 7.855830 7.274142 0.985178 0.000000 5.521871 5.877141 5.271178 3.693733 7.329442 7.761560 9.077755 9.539639 9.923946 9.592511 8.349510 6.273381 10.960701 8.304327 6.107273 6.081250 4.219412 4.484474 3.029141 4.651721 4.979078 5.587231 3.915855 10.692667 11.645446 7.115142 9.087591 9.434431 8.365625 7.894762 8.290760 7.473533 0.968370 1.525063 0.000000 6.426615 6.107271 4.957743 4.554923 6.330018 7.251375 8.519091 9.276450 8.965578 8.239206 6.913462 7.424584 10.013098 6.507405 5.104328 4.601507 4.099723 5.753958 4.311736 6.578002 6.887225 7.522962 6.225937 9.038211 9.799300 7.154625 9.776040 10.067126 8.880094 9.425149 9.522480 9.055409 2.691070 3.058449 3.081185 0.000000 6.057288 5.945240 4.907618 4.049970 6.592814 7.382487 8.698821 9.376099 9.283368 8.670711 7.341294 7.017695 10.344338 7.043543 5.310161 4.942483 3.889276 5.225107 3.614656 5.883185 6.151897 6.863075 5.450255 9.579434 10.410193 7.102768 9.567293 9.853310 8.716103 8.953747 9.142887 8.590957 1.699681 2.163149 2.149188 0.993521 0.000000 5.906596 5.503748 4.419083 4.314443 5.660798 6.530859 7.760176 8.502352 8.212291 7.538044 6.260207 6.879127 9.242438 5.933248 4.522124 4.123557 3.754243 5.394920 4.315718 6.319054 6.764882 7.182051 5.993386 8.369391 9.159936 6.459344 9.087177 9.434140 8.179364 8.856149 8.903958 8.441563 3.037175 3.270788 3.195329 0.968420 1.529551 0.000000 5.614901 5.129168 3.766384 3.670946 5.121653 6.180180 7.484404 8.311989 7.887066 7.091158 5.687926 6.704923 8.965759 5.229644 3.787536 3.087649 2.865876 5.016409 3.614221 6.058952 6.097764 7.009219 6.151088 7.903235 8.687107 6.200049 8.899421 8.938884 8.013607 8.877831 8.847049 8.779047 3.754243 3.397010 4.458502 2.720291 2.906151 2.965118 0.000000 5.864989 5.425838 4.103538 3.887399 5.479056 6.514777 7.818313 8.634210 8.229070 7.438295 6.044750 6.940821 9.304319 5.583174 4.158622 3.501855 3.185462 5.224943 3.743125 6.207768 6.349532 7.174472 6.132351 8.240401 9.013128 6.502498 9.213526 9.349664 8.312934 9.077311 9.091742 8.875889 3.208022 3.083971 3.862613 1.737487 2.044783 2.083604 0.990074 0.000000 4.632863 4.194459 2.875117 2.733214 4.511862 5.436706 6.782283 7.544920 7.317891 6.662181 5.276685 5.722016 8.406281 4.998595 3.128641 2.651512 1.888192 4.053483 2.860537 5.153414 5.246795 6.071176 5.311711 7.614617 8.493666 5.326634 7.963844 8.010604 7.092407 7.894979 7.868674 7.809851 3.552241 2.991817 4.144462 2.995285 2.988893 3.013755 0.984776 1.533274 0.000000 6.029480 5.005984 3.663531 5.003427 3.588439 4.947881 5.987093 6.993775 5.978772 4.910643 3.566918 7.061465 6.987415 2.818694 2.750472 1.703977 3.696899 6.028677 5.527750 7.380895 7.601315 8.099489 7.683965 5.465470 6.133930 5.546416 8.423074 8.439103 7.486484 9.216198 8.902025 9.146138 6.060937 5.671531 6.544627 4.371351 4.932544 4.140804 2.654634 3.099884 2.803038 0.000000 5.849113 5.001580 3.587102 4.461998 4.123142 5.391132 6.557033 7.504536 6.713768 5.745435 4.361228 6.924320 7.757392 3.728944 3.014417 2.032247 3.263631 5.628838 4.805369 6.894655 7.055026 7.706725 7.121268 6.402192 7.110511 5.767784 8.623557 8.651180 7.694209 9.114127 8.904161 9.028427 5.181503 4.816625 5.738991 3.591241 4.086860 3.509585 1.666565 2.157372 1.969307 0.999669 0.000000 6.248116 5.235091 3.947932 5.269556 3.790979 5.115123 6.101232 7.101693 6.053692 4.984130 3.707086 7.258811 7.034729 2.971191 3.057824 2.104300 4.002943 6.262443 5.787446 7.598426 7.711257 8.299050 8.009441 5.487676 6.121541 5.740552 8.520461 8.426308 7.621273 9.398972 9.055113 9.426771 6.599448 6.123908 7.149194 5.123340 5.606718 4.979140 3.001111 3.664130 3.140752 0.969037 1.537035 0.000000 C12H20N4O8 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.15039999999993 AuxInfo=1/0/N:20,9,7,11,24,1,10,5,6,2,3,4,25,15,17,18,19,26;27;30;33;36;39;42/CRV:2.3,3.3,4.3,5.2,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,15.2,17.1;;;;;;/rA:44C3C3C3C3C3C3C3HC3C3C3HHHNHN2NO1CHHHC2N1OOHHOHHOHHOHHOHHOHH/rB:s1;s2;;;s5;s6;s7;s7;s9;s5s10;s1;s9;s11;s3s5;s15;s3s4;s1s4;s4;s18;s20;s20;s20;s10;s24;s2s6;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2242136 0.1475938 0.0930919 1 -1288.89993096 1 Singlet-A 3.5027 353.97 0.0257 0.000 92 93 0.69728 -1288.77120981 2 Singlet-A 3.9734 312.04 0.4206 0.000 91 93 0.13738 92 94 0.67685 3 Singlet-A 4.5615 271.80 0.0692 0.000 90 93 -0.15196 91 94 0.12957 92 95 0.64807 4 Singlet-A 4.8620 255.01 0.5522 0.000 91 93 0.66196 92 94 -0.14367 92 96 0.12814 5 Singlet-A 5.1248 241.93 0.0217 0.000 90 93 -0.23929 90 94 -0.12283 91 94 0.61621 92 95 -0.18402 6 Singlet-A 5.4633 226.94 0.1345 0.000 89 93 -0.10596 90 93 -0.40106 90 94 -0.17420 91 94 -0.18583 91 95 -0.10285 92 96 0.47155 7 Singlet-A 5.4777 226.34 0.0073 0.000 85 93 0.20007 85 94 0.11822 88 93 -0.23465 88 94 -0.14216 89 93 0.47110 89 94 0.26206 92 96 0.14596 8 Singlet-A 5.5509 223.36 0.2178 0.000 90 93 0.45082 91 93 -0.13123 91 94 0.21038 92 96 0.45108 9 Singlet-A 5.7038 217.37 0.0009 0.000 82 93 0.10132 85 93 -0.16182 87 93 -0.30991 87 94 -0.15597 88 93 0.34461 88 94 0.17339 89 93 0.35571 89 94 0.13975 89 96 -0.11394 10 Singlet-A 5.8176 213.12 0.0144 0.000 83 93 -0.13668 90 94 0.57284 91 95 -0.32947 11 Singlet-A 5.9048 209.97 0.0009 0.000 90 97 0.14040 92 97 0.68141 12 Singlet-A 5.9287 209.13 0.7519 0.000 83 93 -0.10928 90 93 -0.13238 90 94 0.28202 91 95 0.60464 13 Singlet-A 6.1252 202.42 0.0005 0.000 85 93 -0.10312 87 93 -0.10499 89 93 -0.22982 89 94 0.52890 89 95 0.26589 89 96 0.21505 14 Singlet-A 6.1476 201.68 0.0001 0.000 87 93 0.50191 87 94 0.14842 88 93 0.42866 88 94 0.12070 15 Singlet-A 6.2778 197.50 0.0007 0.000 82 93 -0.17552 83 93 0.11147 85 93 0.29972 85 94 0.27874 87 93 -0.24912 87 94 0.11097 88 93 0.30843 88 94 -0.15522 89 93 -0.12238 89 95 -0.10495 90 95 0.12176 16 Singlet-A 6.2975 196.88 0.0155 0.000 83 93 0.28373 83 94 -0.26743 85 93 -0.23092 90 95 0.48969 17 Singlet-A 6.3260 195.99 0.0018 0.000 82 93 0.12230 83 94 -0.10529 85 93 0.40714 87 94 -0.29543 88 94 0.35707 90 95 0.16803 18 Singlet-A 6.3929 193.94 0.0000 0.000 85 93 -0.12904 86 93 0.65749 86 94 0.17311 19 Singlet-A 6.4556 192.06 0.0023 0.000 81 93 0.19973 82 93 0.53586 82 94 0.11787 83 93 -0.10294 85 93 0.11979 86 93 0.11136 88 94 -0.24540 20 Singlet-A 6.5257 189.99 0.0003 0.000 87 94 0.39742 88 93 -0.13666 88 94 0.37895 89 93 -0.12587 89 94 0.22816 89 95 -0.23278 89 96 -0.17395 21 Singlet-A 6.5702 188.71 0.0028 0.000 84 93 0.61702 84 94 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1.81430 1.82173 1.83156 1.83640 1.84598 1.85525 1.88077 1.89675 1.90198 1.90890 1.91911 1.93122 1.94258 1.94526 1.97254 1.99432 2.01184 2.03273 2.04409 2.05551 2.06086 2.08386 2.10469 2.12084 2.13265 2.14030 2.14302 2.14876 2.15224 2.16426 2.16754 2.17865 2.19486 2.22012 2.25189 2.26435 2.30118 2.33712 2.33763 2.34605 2.36272 2.38605 2.39867 2.41688 2.42415 2.43070 2.45267 2.46292 2.48436 2.49594 2.50082 2.52051 2.52981 2.53519 2.54627 2.55546 2.57504 2.58427 2.59160 2.61931 2.62897 2.64037 2.66010 2.69047 2.69893 2.71865 2.73856 2.79390 2.81219 2.82653 2.85567 2.86321 2.88426 2.89958 2.91109 2.92143 2.93061 2.93281 2.94135 2.94558 2.95421 2.95699 2.96249 2.96404 2.97253 2.98747 2.99339 3.02468 3.03918 3.08470 3.12406 3.13159 3.13650 3.14390 3.15319 3.15558 3.17572 3.23930 3.27722 3.41480 3.45027 3.46552 3.48436 3.49170 3.50554 3.51973 3.52934 3.55991 3.67800 3.69523 3.79165 3.79316 3.79971 3.80797 3.81575 3.84750 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 C C C C C C C H C C C H H H N H N N O C H H H C N O O H H O H H O H H O H H O H H O H H 0.214219 0.021677 0.339832 0.365889 0.121027 0.181305 -0.040578 0.041207 0.052461 -0.047844 0.052025 0.026844 0.039643 0.038127 -0.215636 0.123722 -0.409618 -0.291523 -0.439396 0.029742 0.082136 0.071040 0.082006 -0.005647 -0.206875 -0.310141 -0.320480 0.191663 0.207126 -0.340776 0.170285 0.182537 -0.337325 0.181652 0.186715 -0.351786 0.172951 0.178257 -0.385426 0.157604 0.164842 -0.336970 0.176828 0.186662 -0.00000 -1.4670 11.7992 1.7563 12.0191 -198.8684 -184.2931 -131.3704 1.6915 17.1042 1.7395 -27.3578 -12.7825 40.1403 1.6915 17.1042 1.7395 234.4534 48.6799 10.6415 -13.6767 306.1921 40.8647 39.9320 13.8177 -29.0545 6.1504 -10875.1450 -6532.0809 -362.3511 -787.6637 224.0933 -89.8043 84.6927 109.8462 27.4409 -2973.1122 -1403.0289 -801.0031 45.5864 86.1824 -3.9141 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-EXP-1-09 ACOOKSY 2023-10-26T00:00:00.000 0 CN-tCo 0 1 Version=ES64L-G16RevC.01 State=1-A HF=-1288.899931 RMSD=1.642e-09 PG=C01 [X(C12H20N4O8)] 0 0.9793614248 2.1925446794 -0.1433571876 0 0.0425379092 1.2177017789 -0.0645853399 0 0.4516150969 -0.1271588531 -0.2783625752 0 2.6600968119 0.5484692107 -0.5887963372 0 -1.8139071694 -0.7925137429 -0.0060151055 0 -2.1964014134 0.5424401694 0.2039394421 0 -3.5228004288 0.8912777918 0.4123905922 0 -3.7715589377 1.9433287421 0.5593865421 0 -4.5022218761 -0.0958171343 0.4279085167 0 -4.1322657426 -1.4310799497 0.2289465046 0 -2.7903890437 -1.7803226043 0.0104079716 0 0.7454045106 3.2513566938 -0.000307279 0 -5.546837581 0.1672884383 0.5924632707 0 -2.5022904792 -2.8205692459 -0.1449998277 0 -0.4748250005 -1.1037104051 -0.2247144977 0 -0.2165726904 -2.0973965985 -0.4381429999 0 1.7174235697 -0.4304723682 -0.5295133737 0 2.27602881 1.8676220626 -0.4046902335 0 3.8588355645 0.3014579852 -0.8142781705 0 3.2973814799 2.9025759899 -0.4816808155 0 3.789335278 2.8740714799 -1.4627833076 0 2.8170174603 3.8766523258 -0.338388649 0 4.0559680791 2.7456449984 0.2969929531 0 -5.1282560125 -2.4537285441 0.2460071247 0 -5.943736762 -3.2867218458 0.2605928966 0 -1.268870122 1.548283896 0.2190023932 0 -2.0714650461 4.3556833135 0.1579798674 0 -2.2275814789 4.3903871267 -0.7979483822 0 -1.8192238312 3.4259348099 0.2929019054 0 0.4816758824 5.3974323047 0.3857292358 0 -0.4481797509 5.0860120382 0.294771786 0 0.6928844345 5.1443544882 1.2958508382 0 5.3527058835 -1.2667245016 0.8441398191 0 4.7957544156 -0.7627028333 0.2066894617 0 5.3291020661 -0.7075321672 1.634385109 0 3.7826129104 -3.3662159049 1.4514290602 0 4.3957980166 -2.6075416103 1.2630117376 0 3.0567130181 -2.9349756909 1.9257067609 0 2.6483908903 -3.0986049538 -1.006599708 0 3.0610386961 -3.2905617089 -0.1273265717 0 2.3923966545 -2.1528143221 -0.9079532965 0 0.0751859791 -3.7283737612 -0.8360454535 0 1.066434505 -3.6086588974 -0.8853656605 0 -0.1853719809 -3.7267756802 -1.7693940172