Gaussian 16 GINC-DEPAZ20 ALCAMI Optimization terbutryne CONF5 water EM64L-G16RevC.01 6-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 35 35 65 65 474 (5D, 7F) 6-311+G(d,p) 99 99 C1[X(C10H19N5S)] C1[X(C10H19N5S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 222.20549999999992 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;2;3;4;5;6;1;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nS0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6934,3.0903,.0558;1.7444,-1.1417,-.0749;-.5133,-1.285,-.2207;.5349,.8301,-.0215;-2.8026,-1.3473,-.4081;-1.8206,.6935,-.1642;3.0982,-.5858,.0258;3.2913,.1824,1.332;4.0368,-1.79,.0169;3.4258,.3039,-1.1724;.5701,-.5043,-.1062;-1.6739,-.6462,-.253;-2.891,-2.7905,-.3743;-.6856,1.3437,-.0556;-2.936,-3.3699,1.0299;-2.4464,3.4996,.0044;4.3297,.5057,1.4195;2.6628,1.069,1.3812;3.0658,-.4471,2.1941;5.0723,-1.4578,.0842;3.9316,-2.3694,-.9026;3.8432,-2.4534,.862;3.3098,-.2428,-2.1095;2.7908,1.1868,-1.2107;4.4616,.6411,-1.1111;1.6765,-2.1447,-.1506;-3.6606,-.8244,-.3323;-3.7952,-3.0674,-.9155;-2.0557,-3.2103,-.9318;-3.7969,-2.9938,1.5836;-3.0182,-4.4564,.9843;-2.0358,-3.1264,1.5942;-2.9788,3.1007,.8656;-2.9152,3.1551,-.9148;-2.5009,4.5881,.035; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6478417/Gau-1289733.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6478417/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 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=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 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=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 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 Optimization terbutryne CONF5 water 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 32 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 -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 /usr/local/gaussian/gaussian16/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 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 13 13 13 15 15 15 16 16 16 14 16 7 11 26 11 12 11 14 12 13 27 12 14 8 9 10 17 18 19 20 21 22 23 24 25 15 28 29 30 31 32 33 34 35 1.7502 1.8009 1.4669 1.3365 1.0082 1.3403 1.3251 1.3375 1.3246 1.3377 1.4463 1.0076 1.3506 1.3125 1.5275 1.5268 1.528 1.091 1.0879 1.0911 1.0895 1.0919 1.0917 1.0912 1.0881 1.0911 1.5197 1.0896 1.0886 1.0905 1.0905 1.09 1.0882 1.0879 1.0904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 7 7 11 11 11 12 12 13 12 2 2 2 8 8 9 7 7 7 17 17 18 7 7 7 20 20 21 7 7 7 23 23 24 2 2 3 3 3 5 5 5 5 15 15 28 1 1 4 13 13 13 30 30 31 1 1 1 33 33 34 1 2 2 2 3 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 11 26 26 12 14 13 27 27 14 8 9 10 9 10 10 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 3 4 4 5 6 6 15 28 29 28 29 29 4 6 6 30 31 32 31 32 32 33 34 35 34 35 35 103.2573 129.1825 116.3773 114.4275 115.4197 114.1696 124.8801 115.9611 117.6443 113.7563 111.465 105.5508 111.3881 108.9018 110.5219 108.8348 109.7505 112.0549 111.0577 107.7399 107.7204 108.3635 110.0862 111.3568 111.4502 107.7845 107.8179 108.2013 111.0352 112.0224 109.8469 108.3123 107.6969 107.7734 115.753 119.8287 124.4181 119.2826 124.8697 115.8364 113.8222 107.0255 109.0229 109.7239 110.4213 106.5187 112.9178 119.7203 127.3615 111.1619 110.0871 111.6366 107.7835 108.1819 107.8462 111.739 111.8179 105.9468 109.9853 108.6174 108.5612 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 16 16 14 14 14 11 11 11 26 26 26 7 7 26 26 12 12 11 11 14 14 11 11 13 13 27 27 12 12 12 27 27 27 14 14 12 12 2 2 2 9 9 9 10 10 10 2 2 2 8 8 8 10 10 10 2 2 2 8 8 8 9 9 9 5 5 5 28 28 28 29 29 29 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 14 14 16 16 16 7 7 7 7 7 7 11 11 11 11 11 11 12 12 11 11 14 14 12 12 12 12 13 13 13 13 13 13 12 12 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 4 6 33 34 35 8 9 10 8 9 10 3 4 3 4 2 4 5 6 2 3 1 6 3 6 3 6 15 28 29 15 28 29 3 5 1 4 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 30 31 32 30 31 32 30 31 32 -179.3938 0.8367 63.8737 -59.9036 -178.0023 61.8876 179.9698 -62.0684 -119.4958 -1.4136 116.5482 179.1891 -0.9704 0.5503 -179.6092 -179.9093 0.2584 177.9128 -0.8101 -179.6161 0.2098 -179.95 -0.2018 8.4587 -172.7055 174.0344 -7.1297 81.3176 -157.2812 -42.4394 -84.0377 37.3635 152.2053 0.8113 -177.9511 179.4639 -0.2691 174.917 -65.4287 55.919 58.8685 178.5229 -60.1295 -60.639 59.0154 -179.637 179.714 60.2296 -60.6998 -60.4992 -179.9835 59.087 60.0521 -59.4322 179.6383 -56.6453 64.5982 -175.6617 178.8667 -59.8899 59.8503 59.3188 -179.4378 -59.6976 59.7442 179.1034 -61.154 -60.1439 59.2153 178.9579 -177.2597 -57.9005 61.8421 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 490 A 474 A 742 490 1268.8244113281 35 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 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= 474 RedAO= T EigKep= 1.02D-05 NBF= 474 NBsUse= 474 1.00D-06 EigRej= -1.00D+00 NBFU= 474 Berny optimization. local minimum Step number 12 out of a maximum of 179 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00161 0.00364 0.00368 0.00401 0.00410 0.00440 0.00553 0.00848 0.01084 0.01489 0.02313 0.02487 0.02523 0.02549 0.02713 0.02765 0.03525 0.04199 0.04724 0.04855 0.05360 0.05549 0.05556 0.05557 0.05634 0.05716 0.05738 0.05739 0.05746 0.05918 0.06158 0.09630 0.09762 0.10364 0.12986 0.13290 0.15004 0.15306 0.15411 0.15952 0.15970 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16004 0.16007 0.16014 0.16067 0.16128 0.16456 0.21586 0.21929 0.22822 0.23098 0.24931 0.24974 0.25027 0.25203 0.26079 0.27994 0.28790 0.29645 0.29880 0.30706 0.31903 0.32333 0.34600 0.34632 0.34677 0.34686 0.34693 0.34713 0.34740 0.34755 0.34784 0.34848 0.34863 0.34917 0.35004 0.35050 0.35074 0.35159 0.36434 0.37856 0.38985 0.46305 0.46397 0.51801 0.53623 0.56246 0.56273 0.57873 0.59482 0.61847 0.62371 -5.74353882e-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 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 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 3.35409 3.44559 2.80472 2.54555 1.90872 2.56053 2.52139 2.54841 2.52659 2.55483 2.76356 1.90982 2.57906 2.50022 2.90341 2.90052 2.90334 2.06613 2.05924 2.06632 2.06305 2.06750 2.06745 2.06629 2.05925 2.06615 2.88682 2.06259 2.05912 2.06682 2.06733 2.06496 2.05780 2.05780 2.06250 1.80047 2.26309 2.03006 1.99003 2.01308 1.99200 2.16979 2.00233 2.04219 1.98517 1.93478 1.84175 1.93452 1.90828 1.93313 1.90899 1.91130 1.94217 1.92891 1.89265 1.89042 1.89728 1.91467 1.93688 1.93684 1.88916 1.88909 1.89590 1.92879 1.94170 1.91170 1.89730 1.89065 1.89261 2.01576 2.09507 2.17235 2.08531 2.18044 2.01714 1.97756 1.86478 1.89294 1.92248 1.92991 1.87210 1.96829 2.09158 2.22331 1.93305 1.92087 1.93720 1.88881 1.89204 1.89056 1.93612 1.93610 1.84076 1.92738 1.91067 1.91076 -3.14006 -0.00035 1.07377 -1.07512 3.14087 1.07077 3.13491 -1.08343 -2.06464 -0.00051 2.06434 -3.13188 0.00766 0.00365 -3.13999 -3.14022 0.00352 3.10865 -0.00579 -3.13943 -0.00009 3.13788 -0.00166 0.24371 -2.92256 2.98185 -0.18442 1.35963 -2.80319 -0.79018 -1.37017 0.75020 2.76321 0.00428 -3.11111 -3.13967 -0.00026 3.07380 -1.11715 0.99260 1.05050 -3.14045 -1.03070 -1.05438 1.03785 -3.13558 3.14011 1.05337 -1.05645 -1.06128 3.13516 1.02534 1.05826 -1.02848 -3.13830 -0.99150 1.11788 -3.07316 3.13653 -1.03728 1.05487 1.03207 3.14145 -1.04959 1.04960 3.13747 -1.05301 -1.03806 1.04981 -3.14067 -3.10427 -1.01640 1.07631 0.00001 0.00003 0.00001 -0.00002 -0.00000 0.00000 -0.00002 -0.00000 -0.00001 -0.00002 -0.00000 -0.00000 0.00004 -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 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00003 0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 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-0.00001 0.00002 0.00003 0.00001 -0.00000 -0.00004 -0.00002 0.00005 0.00002 -0.00007 0.00006 -0.00010 0.00004 -0.00007 0.00007 -0.00002 0.00002 -0.00001 0.00003 -0.00003 0.00002 0.00001 0.00000 0.00003 -0.00003 -0.00001 0.00001 -0.00000 -0.00011 -0.00012 -0.00004 0.00010 0.00009 0.00008 -0.00027 -0.00024 -0.00017 -0.00014 -0.00015 -0.00022 -0.00024 -0.00025 0.00001 -0.00001 -0.00003 0.00027 0.00025 0.00005 0.00003 0.00002 0.00004 -0.00013 0.00001 -0.00002 -0.00004 0.00001 -0.00002 -0.00034 -0.00047 0.00007 -0.00006 0.00066 0.00068 0.00074 0.00022 0.00025 0.00030 -0.00006 0.00007 0.00003 0.00006 0.00000 -0.00002 0.00003 0.00006 0.00003 0.00008 0.00003 0.00001 0.00006 0.00004 0.00006 0.00003 -0.00001 0.00001 -0.00002 0.00004 0.00006 0.00002 0.00006 0.00009 0.00009 0.00006 0.00009 0.00008 0.00003 0.00006 0.00005 0.00012 0.00013 0.00012 0.00007 0.00008 0.00007 0.00003 0.00004 0.00003 3.35417 3.44578 2.80477 2.54550 1.90872 2.56051 2.52137 2.54841 2.52653 2.55475 2.76356 1.90981 2.57912 2.50015 2.90339 2.90048 2.90332 2.06613 2.05924 2.06631 2.06305 2.06749 2.06745 2.06628 2.05924 2.06614 2.88680 2.06258 2.05910 2.06680 2.06732 2.06496 2.05778 2.05777 2.06248 1.80046 2.26313 2.02997 1.99006 2.01317 1.99204 2.16985 2.00241 2.04220 1.98521 1.93475 1.84171 1.93454 1.90829 1.93316 1.90899 1.91130 1.94221 1.92894 1.89261 1.89039 1.89728 1.91468 1.93692 1.93687 1.88912 1.88905 1.89589 1.92882 1.94173 1.91171 1.89729 1.89061 1.89259 2.01581 2.09509 2.17228 2.08537 2.18034 2.01718 1.97749 1.86485 1.89292 1.92250 1.92989 1.87212 1.96826 2.09160 2.22332 1.93305 1.92089 1.93717 1.88880 1.89206 1.89056 1.93601 1.93598 1.84072 1.92748 1.91076 1.91084 -3.14032 -0.00059 1.07359 -1.07526 3.14071 1.07056 3.13467 -1.08368 -2.06463 -0.00052 2.06431 -3.13160 0.00791 0.00371 -3.13996 -3.14021 0.00357 3.10853 -0.00578 -3.13945 -0.00012 3.13789 -0.00168 0.24337 -2.92303 2.98192 -0.18447 1.36029 -2.80250 -0.78945 -1.36994 0.75045 2.76351 0.00422 -3.11104 -3.13963 -0.00020 3.07380 -1.11718 0.99262 1.05056 -3.14042 -1.03062 -1.05434 1.03786 -3.13553 3.14015 1.05343 -1.05642 -1.06129 3.13517 1.02532 1.05830 -1.02842 -3.13827 -0.99144 1.11797 -3.07307 3.13659 -1.03719 1.05495 1.03209 3.14150 -1.04954 1.04972 3.13759 -1.05289 -1.03799 1.04989 -3.14060 -3.10424 -1.01636 1.07634 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000008 0.001400 0.000315 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.851974e-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 1 1 2 2 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 13 13 13 15 15 15 16 16 16 14 16 7 11 26 11 12 11 14 12 13 27 12 14 8 9 10 17 18 19 20 21 22 23 24 25 15 28 29 30 31 32 33 34 35 1.7749 1.8233 1.4842 1.347 1.0101 1.355 1.3343 1.3486 1.337 1.352 1.4624 1.0106 1.3648 1.3231 1.5364 1.5349 1.5364 1.0934 1.0897 1.0935 1.0917 1.0941 1.094 1.0934 1.0897 1.0934 1.5276 1.0915 1.0896 1.0937 1.094 1.0927 1.0889 1.0889 1.0914 -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 14 7 7 11 11 11 12 12 13 12 2 2 2 8 8 9 7 7 7 17 17 18 7 7 7 20 20 21 7 7 7 23 23 24 2 2 3 3 3 5 5 5 5 15 15 28 1 1 4 13 13 13 30 30 31 1 1 1 33 33 34 1 2 2 2 3 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 11 26 26 12 14 13 27 27 14 8 9 10 9 10 10 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 3 4 4 5 6 6 15 28 29 28 29 29 4 6 6 30 31 32 31 32 32 33 34 35 34 35 35 103.1596 129.6653 116.3137 114.0202 115.3407 114.1335 124.3198 114.7252 117.0091 113.7421 110.8547 105.5245 110.8398 109.3366 110.7602 109.377 109.5095 111.2783 110.5185 108.4406 108.3133 108.7059 109.7027 110.9753 110.9726 108.2407 108.2368 108.6271 110.5117 111.2512 109.5323 108.707 108.3263 108.4387 115.4946 120.0388 124.4666 119.4797 124.93 115.5736 113.3059 106.8441 108.4577 110.1501 110.5754 107.2633 112.7749 119.8387 127.3864 110.7555 110.0576 110.9937 108.2207 108.4061 108.3211 110.9313 110.9301 105.4679 110.4308 109.4733 109.4785 -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 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 16 16 14 14 14 11 11 11 26 26 26 7 7 26 26 12 12 11 11 14 14 11 11 13 13 27 27 12 12 12 27 27 27 14 14 12 12 2 2 2 9 9 9 10 10 10 2 2 2 8 8 8 10 10 10 2 2 2 8 8 8 9 9 9 5 5 5 28 28 28 29 29 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 14 14 16 16 16 7 7 7 7 7 7 11 11 11 11 11 11 12 12 11 11 14 14 12 12 12 12 13 13 13 13 13 13 12 12 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 4 6 33 34 35 8 9 10 8 9 10 3 4 3 4 2 4 5 6 2 3 1 6 3 6 3 6 15 28 29 15 28 29 3 5 1 4 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 30 31 32 30 31 32 30 31 -179.9121 -0.02 61.5223 -61.6 179.9583 61.3509 179.6173 -62.076 -118.2954 -0.029 118.2777 -179.4435 0.4389 0.2094 -179.9083 -179.9216 0.2019 178.1128 -0.3316 -179.8761 -0.0049 179.787 -0.0951 13.9637 -167.4503 170.8476 -10.5663 77.901 -160.6107 -45.2743 -78.5047 42.9836 158.32 0.2451 -178.2536 -179.8896 -0.0148 176.1159 -64.0081 56.8717 60.1893 -179.9348 -59.0549 -60.4114 59.4645 -179.6556 179.915 60.3536 -60.5301 -60.8071 179.6315 58.7478 60.6339 -58.9275 -179.8112 -56.8088 64.0496 -176.0791 179.7099 -59.4316 60.4397 59.1332 179.9916 -60.1371 60.1376 179.7636 -60.3332 -59.4766 60.1494 -179.9473 -177.8615 -58.2355 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0317172743 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 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 0 222.20549999999992 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;2;3;4;5;6;1;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nS0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6934,3.0903,.0558;1.7444,-1.1417,-.0749;-.5133,-1.285,-.2207;.5349,.8301,-.0215;-2.8026,-1.3473,-.4081;-1.8206,.6935,-.1642;3.0982,-.5858,.0258;3.2913,.1824,1.332;4.0368,-1.79,.0169;3.4258,.3039,-1.1724;.5701,-.5043,-.1062;-1.6739,-.6462,-.253;-2.891,-2.7905,-.3743;-.6856,1.3437,-.0556;-2.936,-3.3699,1.0299;-2.4464,3.4995,.0044;4.3297,.5057,1.4195;2.6628,1.069,1.3812;3.0658,-.4471,2.1941;5.0723,-1.4578,.0842;3.9315,-2.3694,-.9026;3.8432,-2.4534,.862;3.3098,-.2428,-2.1095;2.7908,1.1868,-1.2107;4.4616,.6411,-1.1111;1.6765,-2.1447,-.1506;-3.6606,-.8244,-.3323;-3.7952,-3.0674,-.9155;-2.0557,-3.2103,-.9318;-3.7969,-2.9938,1.5836;-3.0182,-4.4564,.9843;-2.0358,-3.1264,1.5942;-2.9788,3.1007,.8656;-2.9152,3.1551,-.9148;-2.5009,4.5881,.0351; 0.000000 4.885611 0.000000 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1.985552 3.687640 4.657379 4.239534 4.959414 7.052017 4.081437 3.675144 3.201436 3.493152 2.410678 2.413365 3.200444 3.674777 4.081257 0.000000 4.959349 5.448734 3.195046 4.540332 1.010635 2.392474 6.821034 7.238080 7.810282 7.287798 4.268677 1.998038 2.121892 3.702505 2.941962 4.536658 8.308876 6.809856 7.198584 8.812456 7.818488 7.787448 7.282924 6.864093 8.352750 5.521446 0.000000 7.042208 5.977922 3.831805 5.953687 2.062772 4.355683 7.460698 8.143454 8.051399 8.087434 5.177528 3.315870 1.091475 5.519237 2.161888 6.842070 9.216041 8.008931 7.966953 9.133300 7.838821 7.881639 7.867986 7.950648 9.166183 5.641480 2.352213 0.000000 6.602778 4.453772 2.587960 4.941377 2.082065 4.025955 5.926487 6.742333 6.376629 6.627335 3.903574 2.700716 1.089641 4.888865 2.165871 6.866477 7.781757 6.769214 6.577992 7.464839 6.119223 6.209226 6.374342 6.651869 7.681464 3.986636 2.957206 1.756281 0.000000 6.930185 6.098578 4.130808 5.961853 2.775086 4.474219 7.489886 7.725747 8.124376 8.438566 5.301074 3.635875 2.171195 5.524248 1.093713 6.743623 8.806380 7.537292 7.282882 9.160323 8.222593 7.716504 8.527953 8.284089 9.443650 5.849964 2.839434 2.506217 3.074645 0.000000 7.929149 5.921189 4.230734 6.435821 3.431879 5.388087 7.321431 7.775318 7.637388 8.358143 5.454104 4.219371 2.162596 6.312707 1.093986 8.017208 8.821103 7.829070 7.277931 8.700288 7.584361 7.137911 8.308606 8.422418 9.343575 5.393401 3.900023 2.500163 2.493544 1.772359 0.000000 6.454538 4.586960 2.987535 4.920375 2.779727 4.129683 5.934866 6.196732 6.444282 7.026805 4.036688 3.062760 2.173440 4.865778 1.092730 6.744750 7.258238 6.167662 5.693452 7.473022 6.585034 5.972804 7.153422 7.021058 7.985055 4.253267 3.349930 3.073928 2.528470 1.773412 1.772686 0.000000 2.434941 6.451687 5.160364 4.292849 4.626921 2.849697 7.216388 6.994403 8.656400 7.323517 5.169977 4.122179 6.005810 3.031646 6.373467 1.088942 7.833321 6.066638 7.209035 9.351780 9.034723 8.849716 7.746779 6.452519 8.131451 7.110791 4.126649 6.469765 6.631315 6.053285 7.464323 6.200747 0.000000 2.434926 6.455498 5.164550 4.294169 4.615062 2.851056 7.222130 7.316100 8.663653 7.013673 5.172976 4.124516 6.073285 3.032320 6.837456 1.088942 8.125949 6.441656 7.732090 9.359621 8.864462 9.034800 7.236219 6.086970 7.852451 7.114854 4.175120 6.413073 6.546074 6.686199 7.894258 6.795440 1.788702 0.000000 2.361611 7.194050 6.262476 4.872533 6.015081 3.995730 7.705910 7.469692 9.221601 7.482782 5.999702 5.358520 7.457841 3.751306 7.988400 1.091428 8.145945 6.458193 7.897627 9.781500 9.597629 9.590206 7.917944 6.473624 8.158325 7.983596 5.585282 7.904222 7.956888 7.755953 9.077813 7.785713 1.780288 1.780346 0.000000 C10H19N5S 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 0 222.20549999999992 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;2;3;4;5;6;1;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nS0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8987,3.1028,.1769;1.8286,-.9992,-.1403;-.4324,-1.2823,-.312;.4848,.9052,-.0019;-2.7347,-1.4834,-.5176;-1.8763,.6218,-.179;3.1645,-.3741,.0249;3.2783,.3204,1.3906;4.1707,-1.5312,-.0423;3.4494,.6159,-1.1149;.608,-.4295,-.15;-1.6398,-.7146,-.3227;-2.7428,-2.9434,-.4334;-.778,1.3437,-.0269;-2.7522,-3.466,1.002;-2.6951,3.4067,.1057;4.291,.7127,1.5175;2.575,1.1487,1.4729;3.0809,-.3889,2.199;5.1851,-1.144,.0713;4.1077,-2.0497,-1.0036;3.989,-2.2551,.7577;3.3724,.1163,-2.0845;2.7506,1.4518,-1.096;4.4638,1.0107,-1.0112;1.8152,-2.0021,-.2597;-3.6153,-1.0103,-.369;-3.6329,-3.2859,-.9641;-1.8771,-3.3249,-.9742;-3.6398,-3.1154,1.5363;-2.7622,-4.5599,1.003;-1.8665,-3.13,1.5467;-3.2094,2.8905,.9149;-3.1029,3.1044,-.8577;-2.8131,4.4847,.2287; 0.4790847 0.3477253 0.2166906 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= 487 487 487 487 487 MxSgAt= 35 MxSgA2= 35. 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= 474 RedAO= T EigKep= 1.09D-05 NBF= 474 NBsUse= 474 1.00D-06 EigRej= -1.00D+00 NBFU= 474 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= 487 487 487 487 487 MxSgAt= 35 MxSgA2= 35. 1 -5.30219771e-01 -1.38988820e+00 -3.38469548e-02 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 16 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006397346 0.010228598 0.001002008 0.003303010 -0.006184049 -0.000111617 -0.000139404 -0.011975373 -0.000737323 0.010466198 0.005529754 0.000845491 -0.008285786 -0.000506164 -0.002178108 -0.010954931 0.005092302 -0.000122279 0.005575729 0.000623946 0.000245880 0.000762927 0.003508818 0.004974543 0.003749638 -0.004197884 -0.000006617 0.000979231 0.003927408 -0.004563061 0.002003710 0.000300978 0.000110778 -0.001110743 -0.001821707 -0.000007355 -0.001420943 -0.007096659 -0.002846392 -0.001230231 0.003659364 0.000064497 0.000267935 -0.001764311 0.003404170 -0.008076894 0.003574090 -0.000156183 0.001842358 0.000163640 -0.000477604 -0.001433798 0.000505031 -0.000751848 -0.000831430 -0.001639583 0.000871120 0.001309591 0.000929328 0.000138295 -0.000716995 -0.000477292 -0.001635372 -0.000942791 -0.000616467 0.001588195 -0.000714227 -0.001546403 -0.001062163 -0.001453576 0.000515893 0.000738127 0.001734207 0.000163160 0.000756630 -0.000455998 -0.001395680 -0.000201159 -0.001322470 0.001574527 0.000374094 -0.001723412 -0.000168498 -0.000693191 0.001458138 0.000095100 -0.000289069 -0.001823815 0.001279010 0.000740386 -0.000157492 -0.002474256 -0.000454984 0.001759986 0.001117411 0.000436764 0.000102380 -0.001142083 0.000829432 0.000369570 -0.001027408 -0.001009561 0.000712981 0.001245457 0.000183475 0.011975373 0.003208727 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1064.76654249167 -1064.76654490624 -0.000002414569 -1064.76654491966 -0.000000013419 -1064.76654493469 -0.000000015034 -1064.76654493606 -0.000000001367 -1064.76654493610 -0.000000000036 -1064.76654493609 0.000000000002 -1064.76654494 7 1.061194090352e+03 -5.016171474861e+03 1.631159983191e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415087831 LenY= 1414847241 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. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT38192.400S Fri Sep 6 21:53:05 2024 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 S N N N N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.140347 -0.208058 -0.209136 -0.117083 -0.259630 -0.145881 -0.181641 -0.421716 -0.509378 -0.418574 0.211592 0.274121 -0.148433 -0.132251 -0.430789 -0.694388 0.153080 0.160398 0.152973 0.165906 0.162861 0.162621 0.153667 0.159998 0.153331 0.379884 0.331236 0.164797 0.168121 0.151517 0.154060 0.146081 0.203900 0.201727 0.205435 -0.00000 -88.85798 -14.33430 -14.33245 -14.30595 -14.30257 -14.30108 -10.28349 -10.28240 -10.27503 -10.22022 -10.19937 -10.18988 -10.15491 -10.15407 -10.14931 -10.14931 -7.94442 -5.90826 -5.90405 -5.89881 -1.03246 -0.96687 -0.93852 -0.88438 -0.87107 -0.79305 -0.79121 -0.75194 -0.69546 -0.68382 -0.68307 -0.66288 -0.63437 -0.60185 -0.57554 -0.56959 -0.51872 -0.50156 -0.47614 -0.46780 -0.46079 -0.44465 -0.44061 -0.42950 -0.42677 -0.42576 -0.41456 -0.39916 -0.39137 -0.38310 -0.37949 -0.37213 -0.36442 -0.36256 -0.35978 -0.34972 -0.34537 -0.33446 -0.33286 -0.33065 -0.27490 -0.26918 -0.24633 -0.24204 -0.24004 -0.02503 -0.00588 0.00058 0.00690 0.01717 0.02318 0.02627 0.02991 0.03516 0.04047 0.04636 0.05083 0.05154 0.05471 0.05964 0.06391 0.06781 0.07240 0.07326 0.07614 0.07999 0.08376 0.08823 0.09434 0.09704 0.09849 0.10317 0.10444 0.11054 0.11616 0.11819 0.12139 0.12782 0.12921 0.13351 0.13628 0.14183 0.14744 0.15116 0.15615 0.15893 0.16199 0.16678 0.17121 0.17516 0.17930 0.18293 0.18475 0.19021 0.19130 0.19627 0.20081 0.20207 0.20852 0.21219 0.21565 0.22332 0.22588 0.22762 0.23368 0.23814 0.23936 0.24457 0.24660 0.25112 0.25362 0.25784 0.25987 0.26603 0.26770 0.27332 0.27365 0.27806 0.28117 0.28496 0.28969 0.29039 0.29513 0.29710 0.30315 0.31250 0.31646 0.32329 0.32608 0.33349 0.33818 0.34170 0.34307 0.35188 0.35337 0.35553 0.36075 0.37138 0.38077 0.38098 0.38655 0.39171 0.40416 0.41257 0.42054 0.42119 0.42299 0.43631 0.44400 0.45476 0.46480 0.47711 0.49699 0.50576 0.50864 0.51341 0.51510 0.52686 0.52984 0.54917 0.55221 0.55481 0.57127 0.58052 0.58753 0.59658 0.59817 0.61198 0.62367 0.62847 0.63545 0.64318 0.64541 0.65293 0.65418 0.66581 0.66797 0.68038 0.68615 0.69490 0.69796 0.69882 0.70068 0.70815 0.71167 0.72019 0.72738 0.74332 0.75005 0.75060 0.76497 0.76863 0.77546 0.78570 0.79420 0.79769 0.80623 0.81185 0.82907 0.83068 0.83895 0.85146 0.86332 0.87189 0.88258 0.89321 0.89571 0.91560 0.92282 0.92496 0.94110 0.94416 0.95564 0.95987 0.96777 0.98319 0.98621 0.99412 1.01957 1.02400 1.03434 1.03938 1.05094 1.07314 1.08190 1.11562 1.11957 1.12461 1.13467 1.14042 1.15604 1.17015 1.17891 1.20315 1.21058 1.21737 1.24387 1.25345 1.29375 1.30492 1.31114 1.33847 1.35933 1.37414 1.38315 1.39217 1.40419 1.41698 1.43606 1.44722 1.45489 1.46299 1.46394 1.47420 1.47582 1.50188 1.50415 1.51628 1.54162 1.54540 1.54769 1.55307 1.56105 1.56281 1.58932 1.59570 1.60126 1.60577 1.61577 1.62174 1.64471 1.65438 1.65741 1.66093 1.67282 1.67841 1.68299 1.69223 1.69721 1.71042 1.72200 1.72236 1.73349 1.75016 1.76037 1.76940 1.77495 1.78021 1.78605 1.79495 1.80284 1.81206 1.81657 1.84589 1.84793 1.86838 1.88837 1.93181 1.93585 1.94059 1.94278 1.97232 1.98158 1.99382 2.00734 2.00928 2.03683 2.03859 2.05340 2.08379 2.09297 2.10084 2.11846 2.13576 2.14784 2.15708 2.15945 2.18129 2.19206 2.20779 2.21395 2.23820 2.24169 2.24911 2.27457 2.32213 2.33629 2.34611 2.35446 2.36113 2.40271 2.43503 2.44382 2.45056 2.45648 2.46742 2.47349 2.48561 2.49851 2.50216 2.51321 2.52205 2.52361 2.53523 2.54003 2.54349 2.55414 2.55918 2.57022 2.57730 2.58134 2.58618 2.59036 2.60448 2.61554 2.62286 2.62839 2.63628 2.64189 2.64803 2.69748 2.70730 2.71631 2.72732 2.72755 2.74726 2.75455 2.75917 2.76763 2.78058 2.80199 2.80644 2.83705 2.84905 2.87063 2.87995 2.88313 2.90617 2.91078 2.93829 2.94640 2.95895 2.98230 2.98600 2.99954 3.03014 3.06675 3.08524 3.08798 3.17551 3.19926 3.20831 3.27726 3.28837 3.30050 3.34169 3.44498 3.48168 3.55232 3.64011 3.65556 3.65794 3.69910 3.73401 3.74300 3.76217 3.78166 3.78974 3.80742 3.81860 3.82422 3.83134 3.86105 3.86790 3.88209 3.91774 3.95349 3.95878 3.96099 3.97555 3.98770 4.22861 4.28719 4.30495 4.35735 4.45874 4.47941 4.77677 4.81883 4.86872 4.87768 5.14521 5.30167 5.31845 7.98671 17.31641 17.49407 17.52408 23.76750 23.80819 23.87698 23.89394 23.90451 23.92480 23.98003 23.98233 23.98781 24.00236 35.50378 35.62973 35.66669 35.73993 35.75363 189.16197 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 S N N N N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.157422 -0.213287 -0.189412 -0.106215 -0.232572 -0.148047 -0.178250 -0.423194 -0.506154 -0.420543 0.187790 0.234666 -0.169580 -0.103876 -0.431086 -0.681433 0.154386 0.160961 0.154152 0.166988 0.163596 0.163536 0.154429 0.161060 0.154297 0.379388 0.317145 0.168047 0.170047 0.152630 0.156422 0.147331 0.204109 0.204047 0.206042 -0.00000 -4.40224743e-01 -1.41508328e+00 8.21487338e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1189 -3.5968 0.2088 3.7726 -80.3215 -98.7184 -109.1530 -3.3974 -0.5925 0.2825 15.7428 -2.6541 -13.0887 -3.3974 -0.5925 0.2825 -23.0200 -14.3195 -1.7444 -46.2981 -20.3437 -0.0501 -1.2728 -4.5129 -1.9807 -2.1534 -3557.9560 -2576.4939 -413.8295 39.6695 15.2164 -76.4438 22.9054 -2.2121 0.2506 -964.2566 -739.6857 -547.9663 17.8234 4.0677 -11.5201 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1064.7665449 5.396E-9 1.716E-5 11.3671412,-1.6314508,-9.7356904,-3.3044921,-0.3999732,0.0200631 C01 [X(C10H19N5S1)] -0.5204551 -1.3846292 0.1222103 0.000031339 0.000004428 0.000001171 -0.000032070 0.000008912 -0.000007551 -0.000023234 0.000045648 0.000008850 -0.000028035 -0.000000034 0.000001920 0.000026140 0.000014962 0.000010710 0.000050234 0.000047930 -0.000000907 0.000022105 0.000008411 0.000006253 -0.000012304 -0.000009317 -0.000014879 -0.000016709 0.000017910 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222.20549999999992 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;2;3;4;5;6;1;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nS0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7213,3.1144,.0792;1.7652,-1.1447,-.1273;-.5089,-1.3021,-.2878;.5333,.8369,-.0402;-2.8196,-1.3762,-.4845;-1.8407,.6848,-.2059;3.1353,-.593,.0185;3.2929,.1315,1.3641;4.0732,-1.8075,-.0178;3.4731,.347,-1.1489;.5792,-.5063,-.1512;-1.6818,-.6665,-.3127;-2.9111,-2.8304,-.3596;-.7024,1.3464,-.0756;-2.9462,-3.3115,1.0899;-2.4975,3.5189,.0021;4.3267,.4683,1.4786;2.6385,1.0008,1.4243;3.0574,-.5426,2.1923;5.1084,-1.4761,.0835;3.9776,-2.3479,-.9642;3.8526,-2.4972,.8023;3.3646,-.1741,-2.1041;2.8234,1.2219,-1.1523;4.5087,.6856,-1.0577;1.6939,-2.1481,-.2187;-3.6711,-.8493,-.3479;-3.821,-3.1358,-.8793;-2.0704,-3.2758,-.8907;-3.8106,-2.8959,1.6154;-3.0189,-4.4026,1.1213;-2.041,-3.0121,1.6238;-3.0381,3.0558,.8262;-2.9248,3.2139,-.9519;-2.553,4.605,.0952; Gaussian 16 GINC-DEPAZ20 ALCAMI Optimization terbutryne CONF5 water EM64L-G16RevC.01 99 C1[X(C10H19N5S)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 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 0 222.20549999999992 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;2;3;4;5;6;1;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nS0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7213,3.1144,.0792;1.7652,-1.1447,-.1273;-.5089,-1.3021,-.2878;.5333,.8369,-.0402;-2.8196,-1.3762,-.4845;-1.8407,.6848,-.2059;3.1353,-.593,.0185;3.2929,.1315,1.3641;4.0732,-1.8075,-.0178;3.4731,.347,-1.1489;.5792,-.5063,-.1512;-1.6818,-.6665,-.3127;-2.9111,-2.8304,-.3596;-.7024,1.3464,-.0756;-2.9462,-3.3115,1.0899;-2.4975,3.5189,.0021;4.3267,.4683,1.4786;2.6385,1.0008,1.4243;3.0574,-.5426,2.1923;5.1084,-1.4761,.0835;3.9776,-2.3479,-.9642;3.8526,-2.4972,.8023;3.3646,-.1741,-2.1041;2.8234,1.2219,-1.1523;4.5087,.6856,-1.0577;1.6939,-2.1481,-.2187;-3.6711,-.8493,-.3479;-3.821,-3.1358,-.8793;-2.0704,-3.2758,-.8907;-3.8106,-2.8959,1.6154;-3.0189,-4.4026,1.1213;-2.041,-3.0121,1.6238;-3.0381,3.0558,.8262;-2.9248,3.2139,-.9519;-2.553,4.605,.0952; Optimization terbutryne CONF5 water 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 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 32 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" 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 1 1 2 2 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 13 13 13 15 15 15 16 16 16 14 16 7 11 26 11 12 11 14 12 13 27 12 14 8 9 10 17 18 19 20 21 22 23 24 25 15 28 29 30 31 32 33 34 35 1.7749 1.8233 1.4842 1.347 1.0101 1.355 1.3343 1.3486 1.337 1.352 1.4624 1.0106 1.3648 1.3231 1.5364 1.5349 1.5364 1.0934 1.0897 1.0935 1.0917 1.0941 1.094 1.0934 1.0897 1.0934 1.5276 1.0915 1.0896 1.0937 1.094 1.0927 1.0889 1.0889 1.0914 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 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 14 7 7 11 11 11 12 12 13 12 2 2 2 8 8 9 7 7 7 17 17 18 7 7 7 20 20 21 7 7 7 23 23 24 2 2 3 3 3 5 5 5 5 15 15 28 1 1 4 13 13 13 30 30 31 1 1 1 33 33 34 1 2 2 2 3 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 11 26 26 12 14 13 27 27 14 8 9 10 9 10 10 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 3 4 4 5 6 6 15 28 29 28 29 29 4 6 6 30 31 32 31 32 32 33 34 35 34 35 35 103.1596 129.6653 116.3137 114.0202 115.3407 114.1335 124.3198 114.7252 117.0091 113.7421 110.8547 105.5245 110.8398 109.3366 110.7602 109.377 109.5095 111.2783 110.5185 108.4406 108.3133 108.7059 109.7027 110.9753 110.9726 108.2407 108.2368 108.6271 110.5117 111.2512 109.5323 108.707 108.3263 108.4387 115.4946 120.0388 124.4666 119.4797 124.93 115.5736 113.3059 106.8441 108.4577 110.1501 110.5754 107.2633 112.7749 119.8387 127.3864 110.7555 110.0576 110.9937 108.2207 108.4061 108.3211 110.9313 110.9301 105.4679 110.4308 109.4733 109.4785 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 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 16 16 14 14 14 11 11 11 26 26 26 7 7 26 26 12 12 11 11 14 14 11 11 13 13 27 27 12 12 12 27 27 27 14 14 12 12 2 2 2 9 9 9 10 10 10 2 2 2 8 8 8 10 10 10 2 2 2 8 8 8 9 9 9 5 5 5 28 28 28 29 29 29 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 14 14 16 16 16 7 7 7 7 7 7 11 11 11 11 11 11 12 12 11 11 14 14 12 12 12 12 13 13 13 13 13 13 12 12 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 4 6 33 34 35 8 9 10 8 9 10 3 4 3 4 2 4 5 6 2 3 1 6 3 6 3 6 15 28 29 15 28 29 3 5 1 4 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 30 31 32 30 31 32 30 31 32 -179.9121 -0.02 61.5223 -61.6 179.9583 61.3509 179.6173 -62.076 -118.2954 -0.029 118.2777 -179.4435 0.4389 0.2094 -179.9083 -179.9216 0.2019 178.1128 -0.3316 -179.8761 -0.0049 179.787 -0.0951 13.9637 -167.4503 170.8476 -10.5663 77.901 -160.6107 -45.2743 -78.5047 42.9836 158.32 0.2451 -178.2536 -179.8896 -0.0148 176.1159 -64.0081 56.8717 60.1893 -179.9348 -59.0549 -60.4114 59.4645 -179.6556 179.915 60.3536 -60.5301 -60.8071 179.6315 58.7478 60.6339 -58.9275 -179.8112 -56.8088 64.0496 -176.0791 179.7099 -59.4316 60.4397 59.1332 179.9916 -60.1371 60.1376 179.7636 -60.3332 -59.4766 60.1494 -179.9473 -177.8615 -58.2355 61.6678 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|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. 0.00090 0.00182 0.00197 0.00270 0.00337 0.00386 0.00410 0.00419 0.00598 0.00928 0.01189 0.01644 0.01679 0.02065 0.02179 0.04276 0.04366 0.04417 0.04456 0.04464 0.04485 0.04509 0.04620 0.04642 0.04735 0.04762 0.05314 0.05644 0.05717 0.05852 0.06105 0.07503 0.07806 0.08357 0.10644 0.10911 0.11968 0.12041 0.12093 0.12246 0.12532 0.12601 0.12863 0.13258 0.13492 0.13630 0.14189 0.14295 0.14662 0.15030 0.15182 0.15923 0.16861 0.17772 0.18267 0.18331 0.19924 0.20549 0.21803 0.22620 0.23048 0.23785 0.25117 0.26102 0.27089 0.27320 0.27785 0.28532 0.30404 0.32516 0.32895 0.33118 0.33213 0.33221 0.33303 0.33408 0.33415 0.33591 0.33642 0.33799 0.34140 0.34155 0.34242 0.34459 0.34596 0.34637 0.35028 0.35062 0.35638 0.36843 0.39641 0.41484 0.46334 0.46453 0.48481 0.50393 0.53137 0.57775 0.60810 Angle between quadratic step and forces= 80.70 degrees. 1 2 0.00102291 0.00000084 0.00000039 0.00000020 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 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 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 3.35409 3.44559 2.80472 2.54555 1.90872 2.56053 2.52139 2.54841 2.52659 2.55483 2.76356 1.90982 2.57906 2.50022 2.90341 2.90052 2.90334 2.06613 2.05924 2.06632 2.06305 2.06750 2.06745 2.06629 2.05925 2.06615 2.88682 2.06259 2.05912 2.06682 2.06733 2.06496 2.05780 2.05780 2.06250 1.80047 2.26309 2.03006 1.99003 2.01308 1.99200 2.16979 2.00233 2.04219 1.98517 1.93478 1.84175 1.93452 1.90828 1.93313 1.90899 1.91130 1.94217 1.92891 1.89265 1.89042 1.89728 1.91467 1.93688 1.93684 1.88916 1.88909 1.89590 1.92879 1.94170 1.91170 1.89730 1.89065 1.89261 2.01576 2.09507 2.17235 2.08531 2.18044 2.01714 1.97756 1.86478 1.89294 1.92248 1.92991 1.87210 1.96829 2.09158 2.22331 1.93305 1.92087 1.93720 1.88881 1.89204 1.89056 1.93612 1.93610 1.84076 1.92738 1.91067 1.91076 -3.14006 -0.00035 1.07377 -1.07512 3.14087 1.07077 3.13491 -1.08343 -2.06464 -0.00051 2.06434 -3.13188 0.00766 0.00365 -3.13999 -3.14022 0.00352 3.10865 -0.00579 -3.13943 -0.00009 3.13788 -0.00166 0.24371 -2.92256 2.98185 -0.18442 1.35963 -2.80319 -0.79018 -1.37017 0.75020 2.76321 0.00428 -3.11111 -3.13967 -0.00026 3.07380 -1.11715 0.99260 1.05050 -3.14045 -1.03070 -1.05438 1.03785 -3.13558 3.14011 1.05337 -1.05645 -1.06128 3.13516 1.02534 1.05826 -1.02848 -3.13830 -0.99150 1.11788 -3.07316 3.13653 -1.03728 1.05487 1.03207 3.14145 -1.04959 1.04960 3.13747 -1.05301 -1.03806 1.04981 -3.14067 -3.10427 -1.01640 1.07631 0.00001 0.00003 0.00001 -0.00002 -0.00000 0.00000 -0.00002 -0.00000 -0.00001 -0.00002 -0.00000 -0.00000 0.00004 -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 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00003 0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 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 0.00001 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 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 -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 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 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 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 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 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 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 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 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00010 0.00022 0.00007 -0.00006 -0.00001 0.00002 -0.00007 -0.00002 -0.00001 -0.00011 -0.00003 -0.00001 0.00014 -0.00013 -0.00004 -0.00004 -0.00005 0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00002 0.00000 -0.00004 0.00000 -0.00002 -0.00001 -0.00000 0.00000 -0.00002 -0.00003 -0.00002 -0.00003 0.00002 -0.00010 0.00006 0.00011 0.00002 0.00010 0.00012 0.00001 0.00003 -0.00002 -0.00003 0.00002 0.00003 0.00002 -0.00002 0.00002 0.00005 0.00005 -0.00008 -0.00005 -0.00001 0.00003 0.00005 0.00005 -0.00004 -0.00006 -0.00004 0.00004 0.00008 -0.00000 -0.00003 -0.00005 -0.00004 0.00004 0.00003 -0.00008 0.00011 -0.00011 0.00000 -0.00006 0.00008 -0.00001 0.00002 -0.00002 -0.00001 -0.00007 0.00005 0.00002 0.00002 0.00004 -0.00002 -0.00002 -0.00000 -0.00002 -0.00011 -0.00014 -0.00004 0.00011 0.00009 0.00009 -0.00030 -0.00025 -0.00009 -0.00005 -0.00006 -0.00120 -0.00119 -0.00122 0.00228 0.00229 0.00225 0.00228 0.00241 -0.00113 -0.00101 0.00042 0.00029 -0.00019 -0.00021 -0.00028 -0.00015 -0.00006 -0.00010 -0.00066 -0.00065 -0.00003 -0.00002 0.00098 0.00102 0.00105 0.00031 0.00035 0.00038 -0.00000 -0.00002 0.00012 0.00017 0.00006 0.00002 0.00008 0.00010 0.00005 0.00011 0.00009 0.00004 0.00010 0.00001 0.00001 -0.00002 -0.00001 -0.00002 -0.00004 0.00002 0.00002 -0.00001 0.00021 0.00025 0.00025 0.00020 0.00024 0.00024 0.00017 0.00021 0.00021 0.00020 0.00022 0.00020 0.00012 0.00014 0.00013 0.00013 0.00015 0.00013 0.00010 0.00022 0.00007 -0.00006 -0.00001 0.00002 -0.00007 -0.00002 -0.00001 -0.00011 -0.00003 -0.00001 0.00014 -0.00013 -0.00004 -0.00004 -0.00005 0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00002 0.00000 -0.00004 0.00000 -0.00002 -0.00001 -0.00000 0.00000 -0.00002 -0.00003 -0.00002 -0.00003 0.00002 -0.00010 0.00006 0.00011 0.00002 0.00010 0.00012 0.00001 0.00003 -0.00002 -0.00003 0.00002 0.00003 0.00002 -0.00002 0.00002 0.00005 0.00005 -0.00008 -0.00005 -0.00001 0.00003 0.00005 0.00005 -0.00004 -0.00006 -0.00004 0.00004 0.00008 -0.00000 -0.00003 -0.00005 -0.00004 0.00004 0.00003 -0.00008 0.00011 -0.00011 0.00000 -0.00006 0.00008 -0.00001 0.00002 -0.00002 -0.00001 -0.00007 0.00005 0.00002 0.00002 0.00004 -0.00002 -0.00002 -0.00000 -0.00002 -0.00011 -0.00014 -0.00004 0.00011 0.00009 0.00009 -0.00030 -0.00025 -0.00009 -0.00005 -0.00006 -0.00120 -0.00119 -0.00122 0.00228 0.00229 0.00225 0.00228 0.00241 -0.00113 -0.00101 0.00042 0.00029 -0.00019 -0.00021 -0.00028 -0.00015 -0.00006 -0.00010 -0.00066 -0.00065 -0.00003 -0.00002 0.00098 0.00102 0.00105 0.00031 0.00035 0.00038 -0.00000 -0.00002 0.00012 0.00017 0.00006 0.00002 0.00008 0.00010 0.00005 0.00011 0.00009 0.00004 0.00010 0.00001 0.00001 -0.00002 -0.00001 -0.00002 -0.00004 0.00002 0.00002 -0.00001 0.00021 0.00025 0.00025 0.00020 0.00024 0.00024 0.00017 0.00021 0.00021 0.00020 0.00022 0.00020 0.00012 0.00014 0.00013 0.00013 0.00015 0.00013 3.35420 3.44581 2.80478 2.54549 1.90871 2.56055 2.52132 2.54839 2.52659 2.55472 2.76354 1.90982 2.57920 2.50010 2.90337 2.90048 2.90329 2.06614 2.05925 2.06632 2.06306 2.06749 2.06746 2.06628 2.05923 2.06615 2.88678 2.06259 2.05911 2.06681 2.06733 2.06496 2.05778 2.05777 2.06248 1.80045 2.26310 2.02996 1.99009 2.01318 1.99203 2.16989 2.00245 2.04220 1.98520 1.93476 1.84172 1.93454 1.90831 1.93315 1.90897 1.91133 1.94222 1.92897 1.89257 1.89037 1.89727 1.91470 1.93694 1.93689 1.88911 1.88903 1.89587 1.92883 1.94177 1.91170 1.89727 1.89060 1.89257 2.01580 2.09510 2.17228 2.08542 2.18033 2.01714 1.97750 1.86486 1.89293 1.92250 1.92989 1.87209 1.96822 2.09163 2.22333 1.93307 1.92090 1.93718 1.88879 1.89204 1.89054 1.93601 1.93596 1.84072 1.92749 1.91076 1.91085 -3.14035 -0.00060 1.07368 -1.07518 3.14081 1.06958 3.13372 -1.08465 -2.06236 0.00178 2.06659 -3.12960 0.01007 0.00252 -3.14100 -3.13981 0.00381 3.10846 -0.00599 -3.13971 -0.00023 3.13782 -0.00176 0.24305 -2.92321 2.98182 -0.18444 1.36061 -2.80217 -0.78914 -1.36986 0.75055 2.76358 0.00427 -3.11113 -3.13954 -0.00009 3.07387 -1.11714 0.99268 1.05060 -3.14041 -1.03059 -1.05429 1.03789 -3.13548 3.14012 1.05338 -1.05647 -1.06130 3.13514 1.02530 1.05828 -1.02846 -3.13831 -0.99130 1.11812 -3.07291 3.13673 -1.03704 1.05511 1.03224 -3.14153 -1.04938 1.04980 3.13768 -1.05281 -1.03794 1.04994 -3.14055 -3.10414 -1.01625 1.07644 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000008 0.003489 0.001023 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.130682e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 490 A 474 A 474 742 490 65 65 1259.0771070232 35 35 35 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0317523519 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 4.936088 0.000000 4.436852 2.285108 0.000000 2.602923 2.334918 2.392227 0.000000 4.988620 4.604430 2.320231 4.041860 0.000000 2.690289 4.044159 2.393361 2.384590 2.298560 0.000000 5.349909 1.484192 3.725102 2.969595 6.027135 5.142298 0.000000 5.163541 2.487369 4.386039 3.175722 6.561429 5.396722 1.536419 0.000000 6.871747 2.403781 4.617713 4.418603 6.921950 6.420302 1.534889 2.505628 0.000000 5.172978 2.487113 4.395106 3.179912 6.558057 5.407365 1.536379 2.528725 2.506221 0.000000 3.854086 1.347046 1.354973 1.348559 3.524144 2.697712 2.563131 3.172824 3.730736 3.177727 0.000000 3.920664 3.484846 1.334264 2.690869 1.351957 1.364779 4.828946 5.309934 5.874327 5.319650 2.272393 0.000000 6.350499 4.976234 2.848068 5.041301 1.462415 3.677739 6.458129 7.087546 7.067041 7.174703 4.198482 2.489156 0.000000 1.774910 3.506675 2.664022 1.337015 3.473058 1.323062 4.300873 4.417100 5.723266 4.425517 2.254022 2.251028 4.733351 0.000000 6.874917 5.326656 3.446167 5.531090 2.498018 4.344130 6.747010 7.131282 7.263611 7.720329 4.673104 3.249927 1.527639 5.299916 0.000000 1.823325 6.319494 5.223119 4.047271 4.929772 2.916681 6.973951 6.845285 8.458373 6.858117 5.068724 4.275781 6.373041 2.819286 6.931053 0.000000 5.868769 3.426727 5.444045 4.102811 7.637109 6.396996 2.162872 1.093351 2.735455 2.765407 4.201172 6.371688 8.163741 5.336522 8.205687 7.619457 0.000000 4.191025 2.788032 4.259141 2.569734 6.251687 4.777069 2.182476 1.089705 3.467567 2.783066 2.998972 4.945835 6.975520 3.678377 7.063709 5.894222 1.771051 0.000000 5.667245 2.722659 4.409765 3.641220 6.511448 5.590120 2.175761 1.093451 2.741486 3.482475 3.410943 5.361908 6.882539 4.779941 6.702641 7.221509 1.772668 1.774083 0.000000 7.420167 3.366292 5.632264 5.128139 7.948957 7.283122 2.162779 2.742415 1.091722 2.741731 4.637835 6.849762 8.145149 6.462009 8.322148 9.099858 2.517600 3.746124 3.086224 0.000000 7.280521 2.653924 4.656178 4.781297 6.883038 6.604948 2.180626 3.469567 1.094074 2.747963 3.949922 5.939721 6.932014 6.028277 7.286057 8.790964 3.744431 4.325762 3.750900 1.771041 0.000000 7.275520 2.655348 4.651761 4.779532 6.886952 6.599609 2.180574 2.745704 1.094049 3.469955 3.948127 5.934943 6.870853 6.024238 6.853391 8.783920 3.078368 3.754532 2.526739 1.770977 1.777241 0.000000 5.681129 2.721748 4.424373 3.646656 6.504757 5.606750 2.175624 3.482413 2.742755 1.093432 3.417963 5.377460 7.034445 4.792348 7.737604 7.241413 3.764870 3.789056 4.323048 3.085790 2.529999 3.752630 0.000000 4.202783 2.787658 4.268731 2.574848 6.248142 4.789390 2.182104 2.782388 3.467799 1.089708 3.004199 4.956567 7.066396 3.688639 7.672491 5.909431 3.122403 2.592654 3.788685 3.745351 3.756466 4.325605 1.774082 0.000000 5.877441 3.426718 5.451556 4.106360 7.634302 6.406258 2.163134 2.765975 2.736112 1.093359 4.205109 6.380013 8.240291 5.343803 8.727174 7.631346 2.552124 3.123676 3.765216 2.516966 3.081072 3.744337 1.772804 1.771039 0.000000 5.797887 1.010053 2.360613 3.207638 4.586669 4.529714 2.133565 3.202882 2.411922 3.202533 1.985552 3.687640 4.657379 4.239534 4.959414 7.052017 4.081437 3.675144 3.201436 3.493152 2.410678 2.413365 3.200444 3.674777 4.081257 0.000000 4.959349 5.448734 3.195046 4.540332 1.010635 2.392474 6.821034 7.238080 7.810282 7.287798 4.268677 1.998038 2.121892 3.702505 2.941962 4.536658 8.308876 6.809856 7.198584 8.812456 7.818488 7.787448 7.282924 6.864093 8.352750 5.521446 0.000000 7.042208 5.977922 3.831805 5.953687 2.062772 4.355683 7.460698 8.143454 8.051399 8.087434 5.177528 3.315870 1.091475 5.519237 2.161888 6.842070 9.216041 8.008931 7.966953 9.133300 7.838821 7.881639 7.867986 7.950648 9.166183 5.641480 2.352213 0.000000 6.602778 4.453772 2.587960 4.941377 2.082065 4.025955 5.926487 6.742333 6.376629 6.627335 3.903574 2.700716 1.089641 4.888865 2.165871 6.866477 7.781757 6.769214 6.577992 7.464839 6.119223 6.209226 6.374342 6.651869 7.681464 3.986636 2.957206 1.756281 0.000000 6.930185 6.098578 4.130808 5.961853 2.775086 4.474219 7.489886 7.725747 8.124376 8.438566 5.301074 3.635875 2.171195 5.524248 1.093713 6.743623 8.806380 7.537292 7.282882 9.160323 8.222593 7.716504 8.527953 8.284089 9.443650 5.849964 2.839434 2.506217 3.074645 0.000000 7.929149 5.921189 4.230734 6.435821 3.431879 5.388087 7.321431 7.775318 7.637388 8.358143 5.454104 4.219371 2.162596 6.312707 1.093986 8.017208 8.821103 7.829070 7.277931 8.700288 7.584361 7.137911 8.308606 8.422418 9.343575 5.393401 3.900023 2.500163 2.493544 1.772359 0.000000 6.454538 4.586960 2.987535 4.920375 2.779727 4.129683 5.934866 6.196732 6.444282 7.026805 4.036688 3.062760 2.173440 4.865778 1.092730 6.744750 7.258238 6.167662 5.693452 7.473022 6.585034 5.972804 7.153422 7.021058 7.985055 4.253267 3.349930 3.073928 2.528470 1.773412 1.772686 0.000000 2.434941 6.451687 5.160364 4.292849 4.626921 2.849697 7.216388 6.994403 8.656400 7.323517 5.169977 4.122179 6.005810 3.031646 6.373467 1.088942 7.833321 6.066638 7.209035 9.351780 9.034723 8.849716 7.746779 6.452519 8.131451 7.110791 4.126649 6.469765 6.631315 6.053285 7.464323 6.200747 0.000000 2.434926 6.455498 5.164550 4.294169 4.615062 2.851056 7.222130 7.316100 8.663653 7.013673 5.172976 4.124516 6.073285 3.032320 6.837456 1.088942 8.125949 6.441656 7.732090 9.359621 8.864462 9.034800 7.236219 6.086970 7.852451 7.114854 4.175120 6.413073 6.546074 6.686199 7.894258 6.795440 1.788702 0.000000 2.361611 7.194050 6.262476 4.872533 6.015081 3.995730 7.705910 7.469692 9.221601 7.482782 5.999702 5.358520 7.457841 3.751306 7.988400 1.091428 8.145945 6.458193 7.897627 9.781500 9.597629 9.590206 7.917944 6.473624 8.158325 7.983596 5.585282 7.904222 7.956888 7.755953 9.077813 7.785713 1.780288 1.780346 0.000000 C10H19N5S 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 0 222.20549999999992 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;2;3;4;5;6;1;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nS0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8987,3.1028,.1769;1.8286,-.9992,-.1403;-.4324,-1.2823,-.312;.4848,.9052,-.0019;-2.7347,-1.4834,-.5176;-1.8763,.6218,-.179;3.1645,-.3741,.0249;3.2783,.3204,1.3906;4.1707,-1.5312,-.0423;3.4494,.6159,-1.1149;.608,-.4295,-.15;-1.6398,-.7146,-.3227;-2.7428,-2.9434,-.4334;-.778,1.3437,-.0269;-2.7522,-3.466,1.002;-2.6951,3.4067,.1057;4.291,.7127,1.5175;2.575,1.1487,1.4729;3.0809,-.3889,2.199;5.1851,-1.144,.0713;4.1077,-2.0497,-1.0036;3.989,-2.2551,.7577;3.3724,.1163,-2.0845;2.7506,1.4518,-1.096;4.4638,1.0107,-1.0112;1.8152,-2.0021,-.2597;-3.6153,-1.0103,-.369;-3.6329,-3.2859,-.9641;-1.8771,-3.3249,-.9742;-3.6398,-3.1154,1.5363;-2.7622,-4.5599,1.003;-1.8665,-3.13,1.5467;-3.2094,2.8905,.9149;-3.1029,3.1044,-.8577;-2.8131,4.4847,.2287; 0.4790847 0.3477253 0.2166906 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= 474 RedAO= T EigKep= 1.09D-05 NBF= 474 NBsUse= 474 1.00D-06 EigRej= -1.00D+00 NBFU= 474 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= 487 487 487 487 487 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1064.76654493613 -1064.76654494 1 1.061194089633e+03 -5.016171486755e+03 1.631159995804e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415087831 LenY= 1414847241 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. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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. 10837 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 800000000 NMat= 105 IRICut= 262 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 2.66D-14 1.00D-09 XBig12= 2.02D+02 5.19D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 2.66D-14 1.00D-09 XBig12= 3.41D+01 8.61D-01. 105 vectors produced by pass 2 Test12= 2.66D-14 1.00D-09 XBig12= 2.96D-01 7.84D-02. 105 vectors produced by pass 3 Test12= 2.66D-14 1.00D-09 XBig12= 1.30D-03 3.96D-03. 105 vectors produced by pass 4 Test12= 2.66D-14 1.00D-09 XBig12= 3.18D-06 1.42D-04. 80 vectors produced by pass 5 Test12= 2.66D-14 1.00D-09 XBig12= 3.69D-09 4.69D-06. 29 vectors produced by pass 6 Test12= 2.66D-14 1.00D-09 XBig12= 5.47D-12 2.09D-07. 3 vectors produced by pass 7 Test12= 2.66D-14 1.00D-09 XBig12= 7.06D-15 9.16D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 637 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 262.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 304.616 -4.764 293.587 4.728 8.814 190.421 305.380 -2.307 292.443 6.526 10.742 194.352 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT39732.200S Fri Sep 6 23:16:21 2024 -88.85798 -14.33430 -14.33245 -14.30595 -14.30257 -14.30108 -10.28349 -10.28240 -10.27503 -10.22022 -10.19937 -10.18988 -10.15491 -10.15407 -10.14931 -10.14931 -7.94442 -5.90826 -5.90405 -5.89881 -1.03246 -0.96686 -0.93852 -0.88438 -0.87107 -0.79305 -0.79121 -0.75194 -0.69546 -0.68382 -0.68307 -0.66288 -0.63437 -0.60185 -0.57554 -0.56959 -0.51872 -0.50156 -0.47614 -0.46780 -0.46079 -0.44465 -0.44061 -0.42950 -0.42677 -0.42576 -0.41456 -0.39916 -0.39137 -0.38310 -0.37949 -0.37213 -0.36442 -0.36256 -0.35978 -0.34972 -0.34537 -0.33446 -0.33286 -0.33065 -0.27490 -0.26918 -0.24633 -0.24204 -0.24004 -0.02503 -0.00588 0.00058 0.00690 0.01717 0.02318 0.02627 0.02991 0.03516 0.04047 0.04636 0.05083 0.05154 0.05471 0.05964 0.06391 0.06781 0.07240 0.07326 0.07614 0.07999 0.08376 0.08823 0.09434 0.09704 0.09849 0.10317 0.10444 0.11054 0.11616 0.11819 0.12139 0.12782 0.12921 0.13351 0.13628 0.14183 0.14744 0.15116 0.15615 0.15893 0.16199 0.16678 0.17121 0.17516 0.17930 0.18293 0.18475 0.19021 0.19130 0.19627 0.20081 0.20207 0.20852 0.21219 0.21565 0.22332 0.22588 0.22762 0.23368 0.23814 0.23936 0.24457 0.24660 0.25112 0.25362 0.25784 0.25987 0.26603 0.26770 0.27332 0.27365 0.27806 0.28117 0.28496 0.28969 0.29039 0.29513 0.29710 0.30315 0.31250 0.31646 0.32329 0.32608 0.33349 0.33818 0.34170 0.34307 0.35188 0.35337 0.35553 0.36075 0.37138 0.38077 0.38098 0.38655 0.39171 0.40416 0.41257 0.42054 0.42119 0.42299 0.43631 0.44400 0.45476 0.46480 0.47711 0.49699 0.50576 0.50864 0.51341 0.51510 0.52686 0.52984 0.54917 0.55221 0.55481 0.57127 0.58052 0.58753 0.59658 0.59817 0.61198 0.62367 0.62847 0.63545 0.64318 0.64541 0.65293 0.65418 0.66581 0.66797 0.68038 0.68615 0.69490 0.69796 0.69882 0.70068 0.70815 0.71167 0.72019 0.72738 0.74332 0.75005 0.75060 0.76497 0.76863 0.77546 0.78570 0.79420 0.79769 0.80623 0.81185 0.82907 0.83068 0.83895 0.85146 0.86332 0.87189 0.88258 0.89321 0.89571 0.91560 0.92282 0.92496 0.94110 0.94416 0.95564 0.95987 0.96777 0.98319 0.98621 0.99412 1.01957 1.02400 1.03434 1.03938 1.05094 1.07314 1.08190 1.11562 1.11957 1.12461 1.13467 1.14042 1.15604 1.17015 1.17891 1.20315 1.21058 1.21737 1.24387 1.25345 1.29375 1.30492 1.31114 1.33847 1.35933 1.37414 1.38315 1.39217 1.40419 1.41698 1.43606 1.44722 1.45489 1.46299 1.46394 1.47420 1.47582 1.50188 1.50415 1.51628 1.54162 1.54540 1.54769 1.55307 1.56105 1.56281 1.58932 1.59570 1.60126 1.60577 1.61577 1.62174 1.64471 1.65438 1.65741 1.66093 1.67282 1.67841 1.68299 1.69223 1.69721 1.71042 1.72200 1.72236 1.73349 1.75016 1.76037 1.76940 1.77495 1.78021 1.78605 1.79495 1.80284 1.81206 1.81657 1.84589 1.84793 1.86838 1.88837 1.93181 1.93585 1.94059 1.94278 1.97232 1.98158 1.99382 2.00734 2.00928 2.03683 2.03859 2.05340 2.08379 2.09297 2.10084 2.11846 2.13576 2.14784 2.15708 2.15945 2.18129 2.19206 2.20779 2.21395 2.23820 2.24169 2.24911 2.27457 2.32213 2.33629 2.34611 2.35446 2.36113 2.40271 2.43503 2.44382 2.45056 2.45648 2.46742 2.47349 2.48561 2.49851 2.50216 2.51321 2.52205 2.52361 2.53523 2.54003 2.54349 2.55414 2.55918 2.57022 2.57730 2.58134 2.58618 2.59036 2.60448 2.61554 2.62286 2.62839 2.63628 2.64189 2.64803 2.69748 2.70730 2.71631 2.72732 2.72755 2.74726 2.75455 2.75917 2.76763 2.78058 2.80199 2.80644 2.83705 2.84905 2.87063 2.87995 2.88313 2.90617 2.91078 2.93829 2.94640 2.95895 2.98230 2.98600 2.99954 3.03014 3.06675 3.08524 3.08798 3.17551 3.19926 3.20831 3.27726 3.28837 3.30050 3.34169 3.44498 3.48168 3.55232 3.64011 3.65556 3.65794 3.69910 3.73401 3.74300 3.76217 3.78166 3.78974 3.80742 3.81860 3.82422 3.83134 3.86105 3.86790 3.88209 3.91774 3.95349 3.95878 3.96099 3.97555 3.98770 4.22861 4.28719 4.30495 4.35735 4.45874 4.47941 4.77677 4.81883 4.86872 4.87768 5.14521 5.30167 5.31845 7.98671 17.31641 17.49407 17.52408 23.76750 23.80819 23.87698 23.89394 23.90451 23.92480 23.98003 23.98233 23.98781 24.00236 35.50378 35.62973 35.66669 35.73993 35.75363 189.16197 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 S N N N N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.157423 -0.213287 -0.189412 -0.106215 -0.232572 -0.148046 -0.178250 -0.423194 -0.506154 -0.420543 0.187790 0.234666 -0.169580 -0.103876 -0.431085 -0.681433 0.154386 0.160961 0.154152 0.166988 0.163596 0.163536 0.154429 0.161060 0.154297 0.379388 0.317145 0.168047 0.170047 0.152630 0.156422 0.147331 0.204109 0.204047 0.206042 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S N N N N N C C C C C C C C C C -0.157423 0.166101 -0.189412 -0.106215 0.084573 -0.148046 -0.178250 0.046305 -0.012034 0.049244 0.187790 0.234666 0.168514 -0.103876 0.025297 -0.067235 -0.00000 -4.40226494e-01 -1.41508489e+00 8.21485920e-02 3.04615657e+02 -4.76394707e+00 2.93586738e+02 4.72816815e+00 8.81382219e+00 1.90421322e+02 -7.8403 -7.5147 0.0015 0.0021 0.0022 6.9431 30.3327 44.1633 54.5928 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 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.9996 44.1578 54.5541 65.2066 83.8363 96.9541 138.4619 147.0125 165.6491 171.4171 185.4863 195.4499 226.3664 244.8850 251.9313 284.1565 303.3781 327.8286 348.3698 363.6164 386.5897 430.6911 443.0985 453.7153 480.5527 482.2494 515.7211 553.2553 631.2443 669.7886 702.9863 730.6855 742.3853 780.1565 810.8529 812.0427 893.9227 920.5119 934.0443 940.9776 951.8058 974.4157 981.6120 988.0407 999.5159 1055.8163 1065.9806 1068.2361 1097.1865 1148.0424 1164.4519 1222.3199 1244.0475 1253.4036 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0.000010697 0.000050386 0.000047874 -0.000000890 0.000022097 0.000008358 0.000006236 -0.000012303 -0.000009310 -0.000014870 -0.000016698 0.000017906 0.000000247 -0.000006878 -0.000007540 0.000011830 0.000044242 -0.000019813 -0.000008384 -0.000022826 -0.000085331 -0.000002798 -0.000003487 0.000000261 -0.000002752 -0.000031087 -0.000031081 -0.000001269 -0.000000930 0.000005079 -0.000009222 -0.000062155 0.000013764 -0.000007642 -0.000003271 0.000005070 0.000003105 0.000002740 0.000004315 0.000004268 0.000003053 0.000006694 0.000002671 0.000001641 -0.000001171 0.000001001 0.000006337 -0.000000246 0.000003493 0.000006214 0.000000391 -0.000000793 0.000002584 0.000006010 -0.000000980 0.000006214 0.000000768 -0.000004130 -0.000001489 0.000003824 -0.000003922 0.000010600 0.000003573 0.000003403 -0.000001860 -0.000010221 0.000002166 0.000004690 -0.000008128 -0.000000526 -0.000000760 -0.000002827 0.000004148 0.000003711 -0.000005809 -0.000000975 0.000004035 -0.000000362 0.000003243 0.000000261 -0.000002038 0.000000473 0.000008311 -0.000004010 -0.000001951 0.000010397 -0.000002728 0.000002274 0.000002065 -0.000007325 -0.000002529 222.20549999999992 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;2;3;4;5;6;1;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nS0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7213,3.1144,.0792;1.7652,-1.1447,-.1273;-.5089,-1.3021,-.2878;.5333,.8369,-.0402;-2.8196,-1.3762,-.4845;-1.8407,.6848,-.2059;3.1353,-.593,.0185;3.2929,.1315,1.3641;4.0732,-1.8075,-.0178;3.4731,.347,-1.1489;.5792,-.5063,-.1512;-1.6818,-.6665,-.3127;-2.9111,-2.8304,-.3596;-.7024,1.3464,-.0756;-2.9462,-3.3115,1.0899;-2.4975,3.5189,.0021;4.3267,.4683,1.4786;2.6385,1.0008,1.4243;3.0574,-.5426,2.1923;5.1084,-1.4761,.0835;3.9776,-2.3479,-.9642;3.8526,-2.4972,.8023;3.3646,-.1741,-2.1041;2.8234,1.2219,-1.1523;4.5087,.6856,-1.0577;1.6939,-2.1481,-.2187;-3.6711,-.8493,-.3479;-3.821,-3.1358,-.8793;-2.0704,-3.2758,-.8907;-3.8106,-2.8959,1.6154;-3.0189,-4.4026,1.1213;-2.041,-3.0121,1.6238;-3.0381,3.0558,.8262;-2.9248,3.2139,-.9519;-2.553,4.605,.0952; Gaussian 16 6-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 99 C1[X(C10H19N5S)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 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 0 222.20549999999992 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;2;3;4;5;6;1;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nS0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7213,3.1144,.0792;1.7652,-1.1447,-.1273;-.5089,-1.3021,-.2878;.5333,.8369,-.0402;-2.8196,-1.3762,-.4845;-1.8407,.6848,-.2059;3.1353,-.593,.0185;3.2929,.1315,1.3641;4.0732,-1.8075,-.0178;3.4731,.347,-1.1489;.5792,-.5063,-.1512;-1.6818,-.6665,-.3127;-2.9111,-2.8304,-.3596;-.7024,1.3464,-.0756;-2.9462,-3.3115,1.0899;-2.4975,3.5189,.0021;4.3267,.4683,1.4786;2.6385,1.0008,1.4243;3.0574,-.5426,2.1923;5.1084,-1.4761,.0835;3.9776,-2.3479,-.9642;3.8526,-2.4972,.8023;3.3646,-.1741,-2.1041;2.8234,1.2219,-1.1523;4.5087,.6856,-1.0577;1.6939,-2.1481,-.2187;-3.6711,-.8493,-.3479;-3.821,-3.1358,-.8793;-2.0704,-3.2758,-.8907;-3.8106,-2.8959,1.6154;-3.0189,-4.4026,1.1213;-2.041,-3.0121,1.6238;-3.0381,3.0558,.8262;-2.9248,3.2139,-.9519;-2.553,4.605,.0952; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction terbutryne CONF5 water 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 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 32 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 490 A 474 A 474 742 490 65 65 1259.0771070232 35 35 35 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0317523519 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.936088 0.000000 4.436852 2.285108 0.000000 2.602923 2.334918 2.392227 0.000000 4.988620 4.604430 2.320231 4.041860 0.000000 2.690289 4.044159 2.393361 2.384590 2.298560 0.000000 5.349909 1.484192 3.725102 2.969595 6.027135 5.142298 0.000000 5.163541 2.487369 4.386039 3.175722 6.561429 5.396722 1.536419 0.000000 6.871747 2.403781 4.617713 4.418603 6.921950 6.420302 1.534889 2.505628 0.000000 5.172978 2.487113 4.395106 3.179912 6.558057 5.407365 1.536379 2.528725 2.506221 0.000000 3.854086 1.347046 1.354973 1.348559 3.524144 2.697712 2.563131 3.172824 3.730736 3.177727 0.000000 3.920664 3.484846 1.334264 2.690869 1.351957 1.364779 4.828946 5.309934 5.874327 5.319650 2.272393 0.000000 6.350499 4.976234 2.848068 5.041301 1.462415 3.677739 6.458129 7.087546 7.067041 7.174703 4.198482 2.489156 0.000000 1.774910 3.506675 2.664022 1.337015 3.473058 1.323062 4.300873 4.417100 5.723266 4.425517 2.254022 2.251028 4.733351 0.000000 6.874917 5.326656 3.446167 5.531090 2.498018 4.344130 6.747010 7.131282 7.263611 7.720329 4.673104 3.249927 1.527639 5.299916 0.000000 1.823325 6.319494 5.223119 4.047271 4.929772 2.916681 6.973951 6.845285 8.458373 6.858117 5.068724 4.275781 6.373041 2.819286 6.931053 0.000000 5.868769 3.426727 5.444045 4.102811 7.637109 6.396996 2.162872 1.093351 2.735455 2.765407 4.201172 6.371688 8.163741 5.336522 8.205687 7.619457 0.000000 4.191025 2.788032 4.259141 2.569734 6.251687 4.777069 2.182476 1.089705 3.467567 2.783066 2.998972 4.945835 6.975520 3.678377 7.063709 5.894222 1.771051 0.000000 5.667245 2.722659 4.409765 3.641220 6.511448 5.590120 2.175761 1.093451 2.741486 3.482475 3.410943 5.361908 6.882539 4.779941 6.702641 7.221509 1.772668 1.774083 0.000000 7.420167 3.366292 5.632264 5.128139 7.948957 7.283122 2.162779 2.742415 1.091722 2.741731 4.637835 6.849762 8.145149 6.462009 8.322148 9.099858 2.517600 3.746124 3.086224 0.000000 7.280521 2.653924 4.656178 4.781297 6.883038 6.604948 2.180626 3.469567 1.094074 2.747963 3.949922 5.939721 6.932014 6.028277 7.286057 8.790964 3.744431 4.325762 3.750900 1.771041 0.000000 7.275520 2.655348 4.651761 4.779532 6.886952 6.599609 2.180574 2.745704 1.094049 3.469955 3.948127 5.934943 6.870853 6.024238 6.853391 8.783920 3.078368 3.754532 2.526739 1.770977 1.777241 0.000000 5.681129 2.721748 4.424373 3.646656 6.504757 5.606750 2.175624 3.482413 2.742755 1.093432 3.417963 5.377460 7.034445 4.792348 7.737604 7.241413 3.764870 3.789056 4.323048 3.085790 2.529999 3.752630 0.000000 4.202783 2.787658 4.268731 2.574848 6.248142 4.789390 2.182104 2.782388 3.467799 1.089708 3.004199 4.956567 7.066396 3.688639 7.672491 5.909431 3.122403 2.592654 3.788685 3.745351 3.756466 4.325605 1.774082 0.000000 5.877441 3.426718 5.451556 4.106360 7.634302 6.406258 2.163134 2.765975 2.736112 1.093359 4.205109 6.380013 8.240291 5.343803 8.727174 7.631346 2.552124 3.123676 3.765216 2.516966 3.081072 3.744337 1.772804 1.771039 0.000000 5.797887 1.010053 2.360613 3.207638 4.586669 4.529714 2.133565 3.202882 2.411922 3.202533 1.985552 3.687640 4.657379 4.239534 4.959414 7.052017 4.081437 3.675144 3.201436 3.493152 2.410678 2.413365 3.200444 3.674777 4.081257 0.000000 4.959349 5.448734 3.195046 4.540332 1.010635 2.392474 6.821034 7.238080 7.810282 7.287798 4.268677 1.998038 2.121892 3.702505 2.941962 4.536658 8.308876 6.809856 7.198584 8.812456 7.818488 7.787448 7.282924 6.864093 8.352750 5.521446 0.000000 7.042208 5.977922 3.831805 5.953687 2.062772 4.355683 7.460698 8.143454 8.051399 8.087434 5.177528 3.315870 1.091475 5.519237 2.161888 6.842070 9.216041 8.008931 7.966953 9.133300 7.838821 7.881639 7.867986 7.950648 9.166183 5.641480 2.352213 0.000000 6.602778 4.453772 2.587960 4.941377 2.082065 4.025955 5.926487 6.742333 6.376629 6.627335 3.903574 2.700716 1.089641 4.888865 2.165871 6.866477 7.781757 6.769214 6.577992 7.464839 6.119223 6.209226 6.374342 6.651869 7.681464 3.986636 2.957206 1.756281 0.000000 6.930185 6.098578 4.130808 5.961853 2.775086 4.474219 7.489886 7.725747 8.124376 8.438566 5.301074 3.635875 2.171195 5.524248 1.093713 6.743623 8.806380 7.537292 7.282882 9.160323 8.222593 7.716504 8.527953 8.284089 9.443650 5.849964 2.839434 2.506217 3.074645 0.000000 7.929149 5.921189 4.230734 6.435821 3.431879 5.388087 7.321431 7.775318 7.637388 8.358143 5.454104 4.219371 2.162596 6.312707 1.093986 8.017208 8.821103 7.829070 7.277931 8.700288 7.584361 7.137911 8.308606 8.422418 9.343575 5.393401 3.900023 2.500163 2.493544 1.772359 0.000000 6.454538 4.586960 2.987535 4.920375 2.779727 4.129683 5.934866 6.196732 6.444282 7.026805 4.036688 3.062760 2.173440 4.865778 1.092730 6.744750 7.258238 6.167662 5.693452 7.473022 6.585034 5.972804 7.153422 7.021058 7.985055 4.253267 3.349930 3.073928 2.528470 1.773412 1.772686 0.000000 2.434941 6.451687 5.160364 4.292849 4.626921 2.849697 7.216388 6.994403 8.656400 7.323517 5.169977 4.122179 6.005810 3.031646 6.373467 1.088942 7.833321 6.066638 7.209035 9.351780 9.034723 8.849716 7.746779 6.452519 8.131451 7.110791 4.126649 6.469765 6.631315 6.053285 7.464323 6.200747 0.000000 2.434926 6.455498 5.164550 4.294169 4.615062 2.851056 7.222130 7.316100 8.663653 7.013673 5.172976 4.124516 6.073285 3.032320 6.837456 1.088942 8.125949 6.441656 7.732090 9.359621 8.864462 9.034800 7.236219 6.086970 7.852451 7.114854 4.175120 6.413073 6.546074 6.686199 7.894258 6.795440 1.788702 0.000000 2.361611 7.194050 6.262476 4.872533 6.015081 3.995730 7.705910 7.469692 9.221601 7.482782 5.999702 5.358520 7.457841 3.751306 7.988400 1.091428 8.145945 6.458193 7.897627 9.781500 9.597629 9.590206 7.917944 6.473624 8.158325 7.983596 5.585282 7.904222 7.956888 7.755953 9.077813 7.785713 1.780288 1.780346 0.000000 C10H19N5S 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 0 222.20549999999992 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;2;3;4;5;6;1;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nS0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8987,3.1028,.1769;1.8286,-.9992,-.1403;-.4324,-1.2823,-.312;.4848,.9052,-.0019;-2.7347,-1.4834,-.5176;-1.8763,.6218,-.179;3.1645,-.3741,.0249;3.2783,.3204,1.3906;4.1707,-1.5312,-.0423;3.4494,.6159,-1.1149;.608,-.4295,-.15;-1.6398,-.7146,-.3227;-2.7428,-2.9434,-.4334;-.778,1.3437,-.0269;-2.7522,-3.466,1.002;-2.6951,3.4067,.1057;4.291,.7127,1.5175;2.575,1.1487,1.4729;3.0809,-.3889,2.199;5.1851,-1.144,.0713;4.1077,-2.0497,-1.0036;3.989,-2.2551,.7577;3.3724,.1163,-2.0845;2.7506,1.4518,-1.096;4.4638,1.0107,-1.0112;1.8152,-2.0021,-.2597;-3.6153,-1.0103,-.369;-3.6329,-3.2859,-.9641;-1.8771,-3.3249,-.9742;-3.6398,-3.1154,1.5363;-2.7622,-4.5599,1.003;-1.8665,-3.13,1.5467;-3.2094,2.8905,.9149;-3.1029,3.1044,-.8577;-2.8131,4.4847,.2287; 0.4790847 0.3477253 0.2166906 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= 474 RedAO= T EigKep= 1.09D-05 NBF= 474 NBsUse= 474 1.00D-06 EigRej= -1.00D+00 NBFU= 474 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= 487 487 487 487 487 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1064.76654493610 -1064.76654494 1 1.061194090153e+03 -5.016171483269e+03 1.631159991798e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415087831 LenY= 1414847241 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. PT399.900S Fri Sep 6 23:17:13 2024 -88.85798 -14.33430 -14.33245 -14.30595 -14.30257 -14.30108 -10.28349 -10.28240 -10.27503 -10.22022 -10.19937 -10.18988 -10.15491 -10.15407 -10.14931 -10.14931 -7.94442 -5.90826 -5.90405 -5.89881 -1.03246 -0.96687 -0.93852 -0.88438 -0.87107 -0.79305 -0.79121 -0.75194 -0.69546 -0.68382 -0.68307 -0.66288 -0.63437 -0.60185 -0.57554 -0.56959 -0.51872 -0.50156 -0.47614 -0.46780 -0.46079 -0.44465 -0.44061 -0.42950 -0.42677 -0.42576 -0.41456 -0.39916 -0.39137 -0.38310 -0.37949 -0.37213 -0.36442 -0.36256 -0.35978 -0.34972 -0.34537 -0.33446 -0.33286 -0.33065 -0.27490 -0.26918 -0.24633 -0.24204 -0.24004 -0.02503 -0.00588 0.00058 0.00690 0.01717 0.02318 0.02627 0.02991 0.03516 0.04047 0.04636 0.05083 0.05154 0.05471 0.05964 0.06391 0.06781 0.07240 0.07326 0.07614 0.07999 0.08376 0.08823 0.09434 0.09704 0.09849 0.10317 0.10444 0.11054 0.11616 0.11819 0.12139 0.12782 0.12921 0.13351 0.13628 0.14183 0.14744 0.15116 0.15615 0.15893 0.16199 0.16678 0.17121 0.17516 0.17930 0.18293 0.18475 0.19021 0.19130 0.19627 0.20081 0.20207 0.20852 0.21219 0.21565 0.22331 0.22588 0.22762 0.23368 0.23814 0.23936 0.24457 0.24660 0.25112 0.25362 0.25784 0.25987 0.26603 0.26770 0.27332 0.27365 0.27806 0.28117 0.28496 0.28969 0.29039 0.29513 0.29710 0.30315 0.31250 0.31646 0.32329 0.32608 0.33349 0.33818 0.34170 0.34307 0.35188 0.35337 0.35553 0.36075 0.37138 0.38077 0.38098 0.38655 0.39171 0.40416 0.41257 0.42054 0.42119 0.42299 0.43631 0.44400 0.45476 0.46480 0.47711 0.49699 0.50576 0.50864 0.51341 0.51510 0.52686 0.52984 0.54917 0.55221 0.55481 0.57127 0.58052 0.58753 0.59658 0.59817 0.61198 0.62367 0.62847 0.63545 0.64318 0.64541 0.65293 0.65418 0.66581 0.66797 0.68038 0.68615 0.69490 0.69796 0.69882 0.70068 0.70815 0.71167 0.72019 0.72738 0.74332 0.75005 0.75060 0.76497 0.76863 0.77546 0.78570 0.79420 0.79769 0.80623 0.81185 0.82907 0.83068 0.83895 0.85146 0.86332 0.87189 0.88258 0.89321 0.89571 0.91560 0.92282 0.92496 0.94110 0.94416 0.95564 0.95987 0.96777 0.98319 0.98621 0.99412 1.01957 1.02400 1.03434 1.03938 1.05094 1.07314 1.08190 1.11562 1.11957 1.12461 1.13467 1.14042 1.15604 1.17015 1.17891 1.20315 1.21058 1.21737 1.24387 1.25345 1.29375 1.30492 1.31114 1.33847 1.35933 1.37414 1.38315 1.39217 1.40419 1.41698 1.43606 1.44722 1.45489 1.46299 1.46394 1.47420 1.47582 1.50188 1.50415 1.51628 1.54162 1.54540 1.54769 1.55307 1.56105 1.56281 1.58932 1.59570 1.60126 1.60577 1.61577 1.62174 1.64471 1.65438 1.65741 1.66093 1.67282 1.67841 1.68299 1.69223 1.69721 1.71042 1.72200 1.72236 1.73349 1.75016 1.76037 1.76940 1.77495 1.78021 1.78605 1.79495 1.80284 1.81206 1.81657 1.84589 1.84793 1.86838 1.88837 1.93181 1.93585 1.94059 1.94278 1.97232 1.98158 1.99382 2.00734 2.00928 2.03683 2.03859 2.05340 2.08379 2.09297 2.10084 2.11846 2.13576 2.14784 2.15708 2.15945 2.18129 2.19206 2.20779 2.21395 2.23820 2.24169 2.24911 2.27457 2.32213 2.33629 2.34611 2.35446 2.36113 2.40271 2.43503 2.44382 2.45056 2.45648 2.46742 2.47349 2.48561 2.49851 2.50216 2.51321 2.52205 2.52361 2.53523 2.54003 2.54349 2.55414 2.55918 2.57022 2.57730 2.58134 2.58618 2.59036 2.60448 2.61554 2.62286 2.62839 2.63628 2.64189 2.64803 2.69748 2.70730 2.71631 2.72732 2.72755 2.74726 2.75455 2.75917 2.76763 2.78058 2.80199 2.80644 2.83705 2.84905 2.87063 2.87995 2.88313 2.90617 2.91078 2.93829 2.94640 2.95895 2.98230 2.98600 2.99954 3.03014 3.06675 3.08524 3.08798 3.17551 3.19926 3.20831 3.27726 3.28837 3.30050 3.34169 3.44498 3.48168 3.55232 3.64011 3.65556 3.65794 3.69910 3.73401 3.74300 3.76217 3.78166 3.78974 3.80742 3.81860 3.82422 3.83134 3.86105 3.86790 3.88209 3.91774 3.95349 3.95878 3.96099 3.97555 3.98770 4.22861 4.28719 4.30495 4.35735 4.45874 4.47941 4.77677 4.81883 4.86872 4.87768 5.14521 5.30167 5.31845 7.98671 17.31641 17.49407 17.52408 23.76750 23.80819 23.87698 23.89394 23.90451 23.92480 23.98003 23.98233 23.98781 24.00236 35.50378 35.62973 35.66669 35.73993 35.75363 189.16197 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 S N N N N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.157422 -0.213287 -0.189412 -0.106214 -0.232571 -0.148047 -0.178250 -0.423194 -0.506154 -0.420543 0.187790 0.234666 -0.169580 -0.103876 -0.431086 -0.681433 0.154386 0.160961 0.154152 0.166988 0.163596 0.163536 0.154429 0.161060 0.154297 0.379388 0.317145 0.168047 0.170047 0.152630 0.156422 0.147331 0.204109 0.204047 0.206042 -0.00000 -1.1189 -3.5968 0.2088 3.7726 -80.3215 -98.7184 -109.1530 -3.3974 -0.5925 0.2825 15.7428 -2.6541 -13.0887 -3.3974 -0.5925 0.2825 -23.0200 -14.3195 -1.7444 -46.2981 -20.3438 -0.0501 -1.2728 -4.5129 -1.9807 -2.1534 -3557.9561 -2576.4938 -413.8295 39.6695 15.2164 -76.4438 22.9054 -2.2121 0.2506 -964.2566 -739.6857 -547.9663 17.8235 4.0677 -11.5201 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ20 ALCAMI 2024-09-06T00:00:00.000 0 Wavefunction terbutryne CONF5 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1064.7665449 RMSD=5.701e-09 Dipole=-0.5204533,-1.3846291,0.1222103 Quadrupole=11.3671362,-1.6314436,-9.7356926,-3.304487,-0.3999721,0.020065 PG=C01[X(C10H19N5S1)] 0 -0.7212686299 3.1144310156 0.0792443434 0 1.7651509663 -1.1446791135 -0.1273153687 0 -0.5088729315 -1.3021101865 -0.2877857552 0 0.5332585742 0.8369096203 -0.0401893603 0 -2.8195641782 -1.3761926624 -0.4844777871 0 -1.8406980428 0.6847744901 -0.2058857652 0 3.1352653747 -0.5929907342 0.0184661379 0 3.2928659057 0.1314969806 1.3641494608 0 4.0731573214 -1.807456332 -0.0177978482 0 3.473073904 0.3469793411 -1.1489249802 0 0.5792241689 -0.5062886779 -0.1511680727 0 -1.6817520777 -0.6665037758 -0.3126826594 0 -2.9110998166 -2.8303892422 -0.3596087412 0 -0.7023727304 1.3463888633 -0.0756009546 0 -2.9461658146 -3.3115300373 1.0898588052 0 -2.497488871 3.5189195817 0.0021361015 0 4.3267254645 0.4683135055 1.4786272031 0 2.6384807667 1.0007606721 1.4242984103 0 3.0574477295 -0.5426402528 2.1922517436 0 5.1084442172 -1.4761359944 0.0835130379 0 3.977622154 -2.3479454402 -0.964234307 0 3.8525926486 -2.4971783163 0.8023110478 0 3.3645754434 -0.1740565703 -2.104091439 0 2.8234342429 1.2218625626 -1.1522808 0 4.5086741465 0.6855752241 -1.0577145503 0 1.6938698533 -2.1480646053 -0.2186532914 0 -3.6710990954 -0.8493063486 -0.3478714696 0 -3.8210430555 -3.1357968495 -0.8792694443 0 -2.0703927705 -3.2758491636 -0.8907335321 0 -3.8105884769 -2.8958723044 1.615414933 0 -3.0188845734 -4.4026425178 1.1213449645 0 -2.0410056037 -3.0120524987 1.6237664607 0 -3.0380619918 3.0558191637 0.8262196957 0 -2.9248443275 3.213932177 -0.9518792897 0 -2.5530167094 4.6049516395 0.0952308623 Gaussian 16 6-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 99 C1[X(C10H19N5S)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 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 0 222.20549999999992 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;2;3;4;5;6;1;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nS0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7213,3.1144,.0792;1.7652,-1.1447,-.1273;-.5089,-1.3021,-.2878;.5333,.8369,-.0402;-2.8196,-1.3762,-.4845;-1.8407,.6848,-.2059;3.1353,-.593,.0185;3.2929,.1315,1.3641;4.0732,-1.8075,-.0178;3.4731,.347,-1.1489;.5792,-.5063,-.1512;-1.6818,-.6665,-.3127;-2.9111,-2.8304,-.3596;-.7024,1.3464,-.0756;-2.9462,-3.3115,1.0899;-2.4975,3.5189,.0021;4.3267,.4683,1.4786;2.6385,1.0008,1.4243;3.0574,-.5426,2.1923;5.1084,-1.4761,.0835;3.9776,-2.3479,-.9642;3.8526,-2.4972,.8023;3.3646,-.1741,-2.1041;2.8234,1.2219,-1.1523;4.5087,.6856,-1.0577;1.6939,-2.1481,-.2187;-3.6711,-.8493,-.3479;-3.821,-3.1358,-.8793;-2.0704,-3.2758,-.8907;-3.8106,-2.8959,1.6154;-3.0189,-4.4026,1.1213;-2.041,-3.0121,1.6238;-3.0381,3.0558,.8262;-2.9248,3.2139,-.9519;-2.553,4.605,.0952; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum terbutryne CONF5 water 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 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 32 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 490 A 474 A 474 742 490 65 65 1259.0771070232 35 35 35 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0317523519 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.936088 0.000000 4.436852 2.285108 0.000000 2.602923 2.334918 2.392227 0.000000 4.988620 4.604430 2.320231 4.041860 0.000000 2.690289 4.044159 2.393361 2.384590 2.298560 0.000000 5.349909 1.484192 3.725102 2.969595 6.027135 5.142298 0.000000 5.163541 2.487369 4.386039 3.175722 6.561429 5.396722 1.536419 0.000000 6.871747 2.403781 4.617713 4.418603 6.921950 6.420302 1.534889 2.505628 0.000000 5.172978 2.487113 4.395106 3.179912 6.558057 5.407365 1.536379 2.528725 2.506221 0.000000 3.854086 1.347046 1.354973 1.348559 3.524144 2.697712 2.563131 3.172824 3.730736 3.177727 0.000000 3.920664 3.484846 1.334264 2.690869 1.351957 1.364779 4.828946 5.309934 5.874327 5.319650 2.272393 0.000000 6.350499 4.976234 2.848068 5.041301 1.462415 3.677739 6.458129 7.087546 7.067041 7.174703 4.198482 2.489156 0.000000 1.774910 3.506675 2.664022 1.337015 3.473058 1.323062 4.300873 4.417100 5.723266 4.425517 2.254022 2.251028 4.733351 0.000000 6.874917 5.326656 3.446167 5.531090 2.498018 4.344130 6.747010 7.131282 7.263611 7.720329 4.673104 3.249927 1.527639 5.299916 0.000000 1.823325 6.319494 5.223119 4.047271 4.929772 2.916681 6.973951 6.845285 8.458373 6.858117 5.068724 4.275781 6.373041 2.819286 6.931053 0.000000 5.868769 3.426727 5.444045 4.102811 7.637109 6.396996 2.162872 1.093351 2.735455 2.765407 4.201172 6.371688 8.163741 5.336522 8.205687 7.619457 0.000000 4.191025 2.788032 4.259141 2.569734 6.251687 4.777069 2.182476 1.089705 3.467567 2.783066 2.998972 4.945835 6.975520 3.678377 7.063709 5.894222 1.771051 0.000000 5.667245 2.722659 4.409765 3.641220 6.511448 5.590120 2.175761 1.093451 2.741486 3.482475 3.410943 5.361908 6.882539 4.779941 6.702641 7.221509 1.772668 1.774083 0.000000 7.420167 3.366292 5.632264 5.128139 7.948957 7.283122 2.162779 2.742415 1.091722 2.741731 4.637835 6.849762 8.145149 6.462009 8.322148 9.099858 2.517600 3.746124 3.086224 0.000000 7.280521 2.653924 4.656178 4.781297 6.883038 6.604948 2.180626 3.469567 1.094074 2.747963 3.949922 5.939721 6.932014 6.028277 7.286057 8.790964 3.744431 4.325762 3.750900 1.771041 0.000000 7.275520 2.655348 4.651761 4.779532 6.886952 6.599609 2.180574 2.745704 1.094049 3.469955 3.948127 5.934943 6.870853 6.024238 6.853391 8.783920 3.078368 3.754532 2.526739 1.770977 1.777241 0.000000 5.681129 2.721748 4.424373 3.646656 6.504757 5.606750 2.175624 3.482413 2.742755 1.093432 3.417963 5.377460 7.034445 4.792348 7.737604 7.241413 3.764870 3.789056 4.323048 3.085790 2.529999 3.752630 0.000000 4.202783 2.787658 4.268731 2.574848 6.248142 4.789390 2.182104 2.782388 3.467799 1.089708 3.004199 4.956567 7.066396 3.688639 7.672491 5.909431 3.122403 2.592654 3.788685 3.745351 3.756466 4.325605 1.774082 0.000000 5.877441 3.426718 5.451556 4.106360 7.634302 6.406258 2.163134 2.765975 2.736112 1.093359 4.205109 6.380013 8.240291 5.343803 8.727174 7.631346 2.552124 3.123676 3.765216 2.516966 3.081072 3.744337 1.772804 1.771039 0.000000 5.797887 1.010053 2.360613 3.207638 4.586669 4.529714 2.133565 3.202882 2.411922 3.202533 1.985552 3.687640 4.657379 4.239534 4.959414 7.052017 4.081437 3.675144 3.201436 3.493152 2.410678 2.413365 3.200444 3.674777 4.081257 0.000000 4.959349 5.448734 3.195046 4.540332 1.010635 2.392474 6.821034 7.238080 7.810282 7.287798 4.268677 1.998038 2.121892 3.702505 2.941962 4.536658 8.308876 6.809856 7.198584 8.812456 7.818488 7.787448 7.282924 6.864093 8.352750 5.521446 0.000000 7.042208 5.977922 3.831805 5.953687 2.062772 4.355683 7.460698 8.143454 8.051399 8.087434 5.177528 3.315870 1.091475 5.519237 2.161888 6.842070 9.216041 8.008931 7.966953 9.133300 7.838821 7.881639 7.867986 7.950648 9.166183 5.641480 2.352213 0.000000 6.602778 4.453772 2.587960 4.941377 2.082065 4.025955 5.926487 6.742333 6.376629 6.627335 3.903574 2.700716 1.089641 4.888865 2.165871 6.866477 7.781757 6.769214 6.577992 7.464839 6.119223 6.209226 6.374342 6.651869 7.681464 3.986636 2.957206 1.756281 0.000000 6.930185 6.098578 4.130808 5.961853 2.775086 4.474219 7.489886 7.725747 8.124376 8.438566 5.301074 3.635875 2.171195 5.524248 1.093713 6.743623 8.806380 7.537292 7.282882 9.160323 8.222593 7.716504 8.527953 8.284089 9.443650 5.849964 2.839434 2.506217 3.074645 0.000000 7.929149 5.921189 4.230734 6.435821 3.431879 5.388087 7.321431 7.775318 7.637388 8.358143 5.454104 4.219371 2.162596 6.312707 1.093986 8.017208 8.821103 7.829070 7.277931 8.700288 7.584361 7.137911 8.308606 8.422418 9.343575 5.393401 3.900023 2.500163 2.493544 1.772359 0.000000 6.454538 4.586960 2.987535 4.920375 2.779727 4.129683 5.934866 6.196732 6.444282 7.026805 4.036688 3.062760 2.173440 4.865778 1.092730 6.744750 7.258238 6.167662 5.693452 7.473022 6.585034 5.972804 7.153422 7.021058 7.985055 4.253267 3.349930 3.073928 2.528470 1.773412 1.772686 0.000000 2.434941 6.451687 5.160364 4.292849 4.626921 2.849697 7.216388 6.994403 8.656400 7.323517 5.169977 4.122179 6.005810 3.031646 6.373467 1.088942 7.833321 6.066638 7.209035 9.351780 9.034723 8.849716 7.746779 6.452519 8.131451 7.110791 4.126649 6.469765 6.631315 6.053285 7.464323 6.200747 0.000000 2.434926 6.455498 5.164550 4.294169 4.615062 2.851056 7.222130 7.316100 8.663653 7.013673 5.172976 4.124516 6.073285 3.032320 6.837456 1.088942 8.125949 6.441656 7.732090 9.359621 8.864462 9.034800 7.236219 6.086970 7.852451 7.114854 4.175120 6.413073 6.546074 6.686199 7.894258 6.795440 1.788702 0.000000 2.361611 7.194050 6.262476 4.872533 6.015081 3.995730 7.705910 7.469692 9.221601 7.482782 5.999702 5.358520 7.457841 3.751306 7.988400 1.091428 8.145945 6.458193 7.897627 9.781500 9.597629 9.590206 7.917944 6.473624 8.158325 7.983596 5.585282 7.904222 7.956888 7.755953 9.077813 7.785713 1.780288 1.780346 0.000000 C10H19N5S 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 0 222.20549999999992 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;2;3;4;5;6;1;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nS0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8987,3.1028,.1769;1.8286,-.9992,-.1403;-.4324,-1.2823,-.312;.4848,.9052,-.0019;-2.7347,-1.4834,-.5176;-1.8763,.6218,-.179;3.1645,-.3741,.0249;3.2783,.3204,1.3906;4.1707,-1.5312,-.0423;3.4494,.6159,-1.1149;.608,-.4295,-.15;-1.6398,-.7146,-.3227;-2.7428,-2.9434,-.4334;-.778,1.3437,-.0269;-2.7522,-3.466,1.002;-2.6951,3.4067,.1057;4.291,.7127,1.5175;2.575,1.1487,1.4729;3.0809,-.3889,2.199;5.1851,-1.144,.0713;4.1077,-2.0497,-1.0036;3.989,-2.2551,.7577;3.3724,.1163,-2.0845;2.7506,1.4518,-1.096;4.4638,1.0107,-1.0112;1.8152,-2.0021,-.2597;-3.6153,-1.0103,-.369;-3.6329,-3.2859,-.9641;-1.8771,-3.3249,-.9742;-3.6398,-3.1154,1.5363;-2.7622,-4.5599,1.003;-1.8665,-3.13,1.5467;-3.2094,2.8905,.9149;-3.1029,3.1044,-.8577;-2.8131,4.4847,.2287; 0.4790847 0.3477253 0.2166906 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= 474 RedAO= T EigKep= 1.09D-05 NBF= 474 NBsUse= 474 1.00D-06 EigRej= -1.00D+00 NBFU= 474 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= 487 487 487 487 487 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1064.76654493610 -1064.76654494 1 1.061194090153e+03 -5.016171483269e+03 1.631159991798e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415087831 LenY= 1414847241 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. 1 Singlet-A 4.9817 248.88 0.0660 0.000 64 66 0.42128 64 67 -0.18637 65 66 0.48029 65 67 0.18893 -1064.58347175 2 Singlet-A 5.2418 236.53 0.1494 0.000 62 66 0.12866 63 66 0.11651 64 66 0.51062 65 66 -0.43129 3 Singlet-A 5.2712 235.21 0.2131 0.000 62 66 0.20061 63 66 0.62967 65 66 0.20114 4 Singlet-A 5.3772 230.57 0.0084 0.000 61 66 0.21781 62 66 0.61444 63 66 -0.21494 5 Singlet-A 5.4480 227.58 0.0024 0.000 61 66 0.65733 62 66 -0.23612 6 Singlet-A 5.6742 218.50 0.1834 0.000 63 66 0.14600 63 67 0.17072 64 66 -0.15413 64 67 -0.26699 65 66 -0.12981 65 67 0.55399 7 Singlet-A 5.6932 217.77 0.0075 0.000 63 68 0.17252 63 69 -0.23264 64 68 -0.20285 64 69 0.17051 65 68 0.37841 65 69 -0.36094 8 Singlet-A 5.7973 213.87 0.0756 0.000 62 67 0.50820 63 67 0.36440 64 67 -0.20513 65 67 -0.14543 65 68 0.14071 9 Singlet-A 5.8190 213.07 0.0216 0.000 63 68 -0.12080 63 69 0.12774 64 67 0.18655 64 68 0.31402 65 67 0.12486 65 68 0.49481 65 69 0.17110 65 71 -0.11212 10 Singlet-A 5.8572 211.68 0.3215 0.000 62 67 0.13292 63 67 0.24570 63 68 0.11917 64 67 0.48365 64 68 0.14237 64 69 0.11247 65 67 0.21109 65 68 -0.18590 65 69 -0.12269 PT19447.600S Fri Sep 6 23:57:58 2024 -88.85798 -14.33430 -14.33245 -14.30595 -14.30257 -14.30108 -10.28349 -10.28240 -10.27503 -10.22022 -10.19937 -10.18988 -10.15491 -10.15407 -10.14931 -10.14931 -7.94442 -5.90826 -5.90405 -5.89881 -1.03246 -0.96687 -0.93852 -0.88438 -0.87107 -0.79305 -0.79121 -0.75194 -0.69546 -0.68382 -0.68307 -0.66288 -0.63437 -0.60185 -0.57554 -0.56959 -0.51872 -0.50156 -0.47614 -0.46780 -0.46079 -0.44465 -0.44061 -0.42950 -0.42677 -0.42576 -0.41456 -0.39916 -0.39137 -0.38310 -0.37949 -0.37213 -0.36442 -0.36256 -0.35978 -0.34972 -0.34537 -0.33446 -0.33286 -0.33065 -0.27490 -0.26918 -0.24633 -0.24204 -0.24004 -0.02503 -0.00588 0.00058 0.00690 0.01717 0.02318 0.02627 0.02991 0.03516 0.04047 0.04636 0.05083 0.05154 0.05471 0.05964 0.06391 0.06781 0.07240 0.07326 0.07614 0.07999 0.08376 0.08823 0.09434 0.09704 0.09849 0.10317 0.10444 0.11054 0.11616 0.11819 0.12139 0.12782 0.12921 0.13351 0.13628 0.14183 0.14744 0.15116 0.15615 0.15893 0.16199 0.16678 0.17121 0.17516 0.17930 0.18293 0.18475 0.19021 0.19130 0.19627 0.20081 0.20207 0.20852 0.21219 0.21565 0.22331 0.22588 0.22762 0.23368 0.23814 0.23936 0.24457 0.24660 0.25112 0.25362 0.25784 0.25987 0.26603 0.26770 0.27332 0.27365 0.27806 0.28117 0.28496 0.28969 0.29039 0.29513 0.29710 0.30315 0.31250 0.31646 0.32329 0.32608 0.33349 0.33818 0.34170 0.34307 0.35188 0.35337 0.35553 0.36075 0.37138 0.38077 0.38098 0.38655 0.39171 0.40416 0.41257 0.42054 0.42119 0.42299 0.43631 0.44400 0.45476 0.46480 0.47711 0.49699 0.50576 0.50864 0.51341 0.51510 0.52686 0.52984 0.54917 0.55221 0.55481 0.57127 0.58052 0.58753 0.59658 0.59817 0.61198 0.62367 0.62847 0.63545 0.64318 0.64541 0.65293 0.65418 0.66581 0.66797 0.68038 0.68615 0.69490 0.69796 0.69882 0.70068 0.70815 0.71167 0.72019 0.72738 0.74332 0.75005 0.75060 0.76497 0.76863 0.77546 0.78570 0.79420 0.79769 0.80623 0.81185 0.82907 0.83068 0.83895 0.85146 0.86332 0.87189 0.88258 0.89321 0.89571 0.91560 0.92282 0.92496 0.94110 0.94416 0.95564 0.95987 0.96777 0.98319 0.98621 0.99412 1.01957 1.02400 1.03434 1.03938 1.05094 1.07314 1.08190 1.11562 1.11957 1.12461 1.13467 1.14042 1.15604 1.17015 1.17891 1.20315 1.21058 1.21737 1.24387 1.25345 1.29375 1.30492 1.31114 1.33847 1.35933 1.37414 1.38315 1.39217 1.40419 1.41698 1.43606 1.44722 1.45489 1.46299 1.46394 1.47420 1.47582 1.50188 1.50415 1.51628 1.54162 1.54540 1.54769 1.55307 1.56105 1.56281 1.58932 1.59570 1.60126 1.60577 1.61577 1.62174 1.64471 1.65438 1.65741 1.66093 1.67282 1.67841 1.68299 1.69223 1.69721 1.71042 1.72200 1.72236 1.73349 1.75016 1.76037 1.76940 1.77495 1.78021 1.78605 1.79495 1.80284 1.81206 1.81657 1.84589 1.84793 1.86838 1.88837 1.93181 1.93585 1.94059 1.94278 1.97232 1.98158 1.99382 2.00734 2.00928 2.03683 2.03859 2.05340 2.08379 2.09297 2.10084 2.11846 2.13576 2.14784 2.15708 2.15945 2.18129 2.19206 2.20779 2.21395 2.23820 2.24169 2.24911 2.27457 2.32213 2.33629 2.34611 2.35446 2.36113 2.40271 2.43503 2.44382 2.45056 2.45648 2.46742 2.47349 2.48561 2.49851 2.50216 2.51321 2.52205 2.52361 2.53523 2.54003 2.54349 2.55414 2.55918 2.57022 2.57730 2.58134 2.58618 2.59036 2.60448 2.61554 2.62286 2.62839 2.63628 2.64189 2.64803 2.69748 2.70730 2.71631 2.72732 2.72755 2.74726 2.75455 2.75917 2.76763 2.78058 2.80199 2.80644 2.83705 2.84905 2.87063 2.87995 2.88313 2.90617 2.91078 2.93829 2.94640 2.95895 2.98230 2.98600 2.99954 3.03014 3.06675 3.08524 3.08798 3.17551 3.19926 3.20831 3.27726 3.28837 3.30050 3.34169 3.44498 3.48168 3.55232 3.64011 3.65556 3.65794 3.69910 3.73401 3.74300 3.76217 3.78166 3.78974 3.80742 3.81860 3.82422 3.83134 3.86105 3.86790 3.88209 3.91774 3.95349 3.95878 3.96099 3.97555 3.98770 4.22861 4.28719 4.30495 4.35735 4.45874 4.47941 4.77677 4.81883 4.86872 4.87768 5.14521 5.30167 5.31845 7.98671 17.31641 17.49407 17.52408 23.76750 23.80819 23.87698 23.89394 23.90451 23.92480 23.98003 23.98233 23.98781 24.00236 35.50378 35.62973 35.66669 35.73993 35.75363 189.16197 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 S N N N N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.157422 -0.213287 -0.189412 -0.106214 -0.232571 -0.148047 -0.178250 -0.423194 -0.506154 -0.420543 0.187790 0.234666 -0.169580 -0.103876 -0.431086 -0.681433 0.154386 0.160961 0.154152 0.166988 0.163596 0.163536 0.154429 0.161060 0.154297 0.379388 0.317145 0.168047 0.170047 0.152630 0.156422 0.147331 0.204109 0.204047 0.206042 -0.00000 -1.1189 -3.5968 0.2088 3.7726 -80.3215 -98.7184 -109.1530 -3.3974 -0.5925 0.2825 15.7428 -2.6541 -13.0887 -3.3974 -0.5925 0.2825 -23.0200 -14.3195 -1.7444 -46.2981 -20.3438 -0.0501 -1.2728 -4.5129 -1.9807 -2.1534 -3557.9561 -2576.4938 -413.8295 39.6695 15.2164 -76.4438 22.9054 -2.2121 0.2506 -964.2566 -739.6857 -547.9663 17.8235 4.0677 -11.5201 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ20 ALCAMI 2024-09-06T00:00:00.000 0 Electronic spectrum terbutryne CONF5 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1064.7665449 RMSD=5.699e-09 PG=C01 [X(C10H19N5S1)] 0 -0.7212686299 3.1144310156 0.0792443434 0 1.7651509663 -1.1446791135 -0.1273153687 0 -0.5088729315 -1.3021101865 -0.2877857552 0 0.5332585742 0.8369096203 -0.0401893603 0 -2.8195641782 -1.3761926624 -0.4844777871 0 -1.8406980428 0.6847744901 -0.2058857652 0 3.1352653747 -0.5929907342 0.0184661379 0 3.2928659057 0.1314969806 1.3641494608 0 4.0731573214 -1.807456332 -0.0177978482 0 3.473073904 0.3469793411 -1.1489249802 0 0.5792241689 -0.5062886779 -0.1511680727 0 -1.6817520777 -0.6665037758 -0.3126826594 0 -2.9110998166 -2.8303892422 -0.3596087412 0 -0.7023727304 1.3463888633 -0.0756009546 0 -2.9461658146 -3.3115300373 1.0898588052 0 -2.497488871 3.5189195817 0.0021361015 0 4.3267254645 0.4683135055 1.4786272031 0 2.6384807667 1.0007606721 1.4242984103 0 3.0574477295 -0.5426402528 2.1922517436 0 5.1084442172 -1.4761359944 0.0835130379 0 3.977622154 -2.3479454402 -0.964234307 0 3.8525926486 -2.4971783163 0.8023110478 0 3.3645754434 -0.1740565703 -2.104091439 0 2.8234342429 1.2218625626 -1.1522808 0 4.5086741465 0.6855752241 -1.0577145503 0 1.6938698533 -2.1480646053 -0.2186532914 0 -3.6710990954 -0.8493063486 -0.3478714696 0 -3.8210430555 -3.1357968495 -0.8792694443 0 -2.0703927705 -3.2758491636 -0.8907335321 0 -3.8105884769 -2.8958723044 1.615414933 0 -3.0188845734 -4.4026425178 1.1213449645 0 -2.0410056037 -3.0120524987 1.6237664607 0 -3.0380619918 3.0558191637 0.8262196957 0 -2.9248443275 3.213932177 -0.9518792897 0 -2.5530167094 4.6049516395 0.0952308623 Gaussian 16 6-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 99 C1[X(C10H19N5S)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 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 0 222.20549999999992 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;2;3;4;5;6;1;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nS0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7213,3.1144,.0792;1.7652,-1.1447,-.1273;-.5089,-1.3021,-.2878;.5333,.8369,-.0402;-2.8196,-1.3762,-.4845;-1.8407,.6848,-.2059;3.1353,-.593,.0185;3.2929,.1315,1.3641;4.0732,-1.8075,-.0178;3.4731,.347,-1.1489;.5792,-.5063,-.1512;-1.6818,-.6665,-.3127;-2.9111,-2.8304,-.3596;-.7024,1.3464,-.0756;-2.9462,-3.3115,1.0899;-2.4975,3.5189,.0021;4.3267,.4683,1.4786;2.6385,1.0008,1.4243;3.0574,-.5426,2.1923;5.1084,-1.4761,.0835;3.9776,-2.3479,-.9642;3.8526,-2.4972,.8023;3.3646,-.1741,-2.1041;2.8234,1.2219,-1.1523;4.5087,.6856,-1.0577;1.6939,-2.1481,-.2187;-3.6711,-.8493,-.3479;-3.821,-3.1358,-.8793;-2.0704,-3.2758,-.8907;-3.8106,-2.8959,1.6154;-3.0189,-4.4026,1.1213;-2.041,-3.0121,1.6238;-3.0381,3.0558,.8262;-2.9248,3.2139,-.9519;-2.553,4.605,.0952; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point terbutryne CONF5 water 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 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 32 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 899 A 803 A 803 1151 899 65 65 1259.0771070232 35 35 35 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0317523519 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.936088 0.000000 4.436852 2.285108 0.000000 2.602923 2.334918 2.392227 0.000000 4.988620 4.604430 2.320231 4.041860 0.000000 2.690289 4.044159 2.393361 2.384590 2.298560 0.000000 5.349909 1.484192 3.725102 2.969595 6.027135 5.142298 0.000000 5.163541 2.487369 4.386039 3.175722 6.561429 5.396722 1.536419 0.000000 6.871747 2.403781 4.617713 4.418603 6.921950 6.420302 1.534889 2.505628 0.000000 5.172978 2.487113 4.395106 3.179912 6.558057 5.407365 1.536379 2.528725 2.506221 0.000000 3.854086 1.347046 1.354973 1.348559 3.524144 2.697712 2.563131 3.172824 3.730736 3.177727 0.000000 3.920664 3.484846 1.334264 2.690869 1.351957 1.364779 4.828946 5.309934 5.874327 5.319650 2.272393 0.000000 6.350499 4.976234 2.848068 5.041301 1.462415 3.677739 6.458129 7.087546 7.067041 7.174703 4.198482 2.489156 0.000000 1.774910 3.506675 2.664022 1.337015 3.473058 1.323062 4.300873 4.417100 5.723266 4.425517 2.254022 2.251028 4.733351 0.000000 6.874917 5.326656 3.446167 5.531090 2.498018 4.344130 6.747010 7.131282 7.263611 7.720329 4.673104 3.249927 1.527639 5.299916 0.000000 1.823325 6.319494 5.223119 4.047271 4.929772 2.916681 6.973951 6.845285 8.458373 6.858117 5.068724 4.275781 6.373041 2.819286 6.931053 0.000000 5.868769 3.426727 5.444045 4.102811 7.637109 6.396996 2.162872 1.093351 2.735455 2.765407 4.201172 6.371688 8.163741 5.336522 8.205687 7.619457 0.000000 4.191025 2.788032 4.259141 2.569734 6.251687 4.777069 2.182476 1.089705 3.467567 2.783066 2.998972 4.945835 6.975520 3.678377 7.063709 5.894222 1.771051 0.000000 5.667245 2.722659 4.409765 3.641220 6.511448 5.590120 2.175761 1.093451 2.741486 3.482475 3.410943 5.361908 6.882539 4.779941 6.702641 7.221509 1.772668 1.774083 0.000000 7.420167 3.366292 5.632264 5.128139 7.948957 7.283122 2.162779 2.742415 1.091722 2.741731 4.637835 6.849762 8.145149 6.462009 8.322148 9.099858 2.517600 3.746124 3.086224 0.000000 7.280521 2.653924 4.656178 4.781297 6.883038 6.604948 2.180626 3.469567 1.094074 2.747963 3.949922 5.939721 6.932014 6.028277 7.286057 8.790964 3.744431 4.325762 3.750900 1.771041 0.000000 7.275520 2.655348 4.651761 4.779532 6.886952 6.599609 2.180574 2.745704 1.094049 3.469955 3.948127 5.934943 6.870853 6.024238 6.853391 8.783920 3.078368 3.754532 2.526739 1.770977 1.777241 0.000000 5.681129 2.721748 4.424373 3.646656 6.504757 5.606750 2.175624 3.482413 2.742755 1.093432 3.417963 5.377460 7.034445 4.792348 7.737604 7.241413 3.764870 3.789056 4.323048 3.085790 2.529999 3.752630 0.000000 4.202783 2.787658 4.268731 2.574848 6.248142 4.789390 2.182104 2.782388 3.467799 1.089708 3.004199 4.956567 7.066396 3.688639 7.672491 5.909431 3.122403 2.592654 3.788685 3.745351 3.756466 4.325605 1.774082 0.000000 5.877441 3.426718 5.451556 4.106360 7.634302 6.406258 2.163134 2.765975 2.736112 1.093359 4.205109 6.380013 8.240291 5.343803 8.727174 7.631346 2.552124 3.123676 3.765216 2.516966 3.081072 3.744337 1.772804 1.771039 0.000000 5.797887 1.010053 2.360613 3.207638 4.586669 4.529714 2.133565 3.202882 2.411922 3.202533 1.985552 3.687640 4.657379 4.239534 4.959414 7.052017 4.081437 3.675144 3.201436 3.493152 2.410678 2.413365 3.200444 3.674777 4.081257 0.000000 4.959349 5.448734 3.195046 4.540332 1.010635 2.392474 6.821034 7.238080 7.810282 7.287798 4.268677 1.998038 2.121892 3.702505 2.941962 4.536658 8.308876 6.809856 7.198584 8.812456 7.818488 7.787448 7.282924 6.864093 8.352750 5.521446 0.000000 7.042208 5.977922 3.831805 5.953687 2.062772 4.355683 7.460698 8.143454 8.051399 8.087434 5.177528 3.315870 1.091475 5.519237 2.161888 6.842070 9.216041 8.008931 7.966953 9.133300 7.838821 7.881639 7.867986 7.950648 9.166183 5.641480 2.352213 0.000000 6.602778 4.453772 2.587960 4.941377 2.082065 4.025955 5.926487 6.742333 6.376629 6.627335 3.903574 2.700716 1.089641 4.888865 2.165871 6.866477 7.781757 6.769214 6.577992 7.464839 6.119223 6.209226 6.374342 6.651869 7.681464 3.986636 2.957206 1.756281 0.000000 6.930185 6.098578 4.130808 5.961853 2.775086 4.474219 7.489886 7.725747 8.124376 8.438566 5.301074 3.635875 2.171195 5.524248 1.093713 6.743623 8.806380 7.537292 7.282882 9.160323 8.222593 7.716504 8.527953 8.284089 9.443650 5.849964 2.839434 2.506217 3.074645 0.000000 7.929149 5.921189 4.230734 6.435821 3.431879 5.388087 7.321431 7.775318 7.637388 8.358143 5.454104 4.219371 2.162596 6.312707 1.093986 8.017208 8.821103 7.829070 7.277931 8.700288 7.584361 7.137911 8.308606 8.422418 9.343575 5.393401 3.900023 2.500163 2.493544 1.772359 0.000000 6.454538 4.586960 2.987535 4.920375 2.779727 4.129683 5.934866 6.196732 6.444282 7.026805 4.036688 3.062760 2.173440 4.865778 1.092730 6.744750 7.258238 6.167662 5.693452 7.473022 6.585034 5.972804 7.153422 7.021058 7.985055 4.253267 3.349930 3.073928 2.528470 1.773412 1.772686 0.000000 2.434941 6.451687 5.160364 4.292849 4.626921 2.849697 7.216388 6.994403 8.656400 7.323517 5.169977 4.122179 6.005810 3.031646 6.373467 1.088942 7.833321 6.066638 7.209035 9.351780 9.034723 8.849716 7.746779 6.452519 8.131451 7.110791 4.126649 6.469765 6.631315 6.053285 7.464323 6.200747 0.000000 2.434926 6.455498 5.164550 4.294169 4.615062 2.851056 7.222130 7.316100 8.663653 7.013673 5.172976 4.124516 6.073285 3.032320 6.837456 1.088942 8.125949 6.441656 7.732090 9.359621 8.864462 9.034800 7.236219 6.086970 7.852451 7.114854 4.175120 6.413073 6.546074 6.686199 7.894258 6.795440 1.788702 0.000000 2.361611 7.194050 6.262476 4.872533 6.015081 3.995730 7.705910 7.469692 9.221601 7.482782 5.999702 5.358520 7.457841 3.751306 7.988400 1.091428 8.145945 6.458193 7.897627 9.781500 9.597629 9.590206 7.917944 6.473624 8.158325 7.983596 5.585282 7.904222 7.956888 7.755953 9.077813 7.785713 1.780288 1.780346 0.000000 C10H19N5S 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 0 222.20549999999992 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;2;3;4;5;6;1;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nS0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8987,3.1028,.1769;1.8286,-.9992,-.1403;-.4324,-1.2823,-.312;.4848,.9052,-.0019;-2.7347,-1.4834,-.5176;-1.8763,.6218,-.179;3.1645,-.3741,.0249;3.2783,.3204,1.3906;4.1707,-1.5312,-.0423;3.4494,.6159,-1.1149;.608,-.4295,-.15;-1.6398,-.7146,-.3227;-2.7428,-2.9434,-.4334;-.778,1.3437,-.0269;-2.7522,-3.466,1.002;-2.6951,3.4067,.1057;4.291,.7127,1.5175;2.575,1.1487,1.4729;3.0809,-.3889,2.199;5.1851,-1.144,.0713;4.1077,-2.0497,-1.0036;3.989,-2.2551,.7577;3.3724,.1163,-2.0845;2.7506,1.4518,-1.096;4.4638,1.0107,-1.0112;1.8152,-2.0021,-.2597;-3.6153,-1.0103,-.369;-3.6329,-3.2859,-.9641;-1.8771,-3.3249,-.9742;-3.6398,-3.1154,1.5363;-2.7622,-4.5599,1.003;-1.8665,-3.13,1.5467;-3.2094,2.8905,.9149;-3.1029,3.1044,-.8577;-2.8131,4.4847,.2287; 0.4790847 0.3477253 0.2166906 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= 803 RedAO= T EigKep= 6.52D-06 NBF= 803 NBsUse= 803 1.00D-06 EigRej= -1.00D+00 NBFU= 803 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= 887 887 887 887 887 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1064.77187151488 -1064.81779144604 -0.045919931155 -1064.81777179548 0.000019650560 -1064.81807761451 -0.000305819030 -1064.81809584966 -0.000018235155 -1064.81809849578 -0.000002646112 -1064.81809868544 -0.000000189667 -1064.81809870024 -0.000000014794 -1064.81809870202 -0.000000001784 -1064.81809870213 -0.000000000111 -1064.81809870 10 1.060997736196e+03 -5.016307800672e+03 1.631441109391e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1413945507 LenY= 1413136407 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. PT13388.300S Sat Sep 7 00:26:02 2024 -88.85693 -14.33284 -14.33099 -14.30358 -14.30036 -14.29888 -10.28026 -10.27914 -10.27163 -10.21883 -10.19781 -10.18772 -10.15361 -10.15286 -10.14808 -10.14807 -7.94220 -5.90570 -5.90190 -5.89733 -1.02804 -0.96405 -0.93517 -0.88104 -0.86761 -0.79098 -0.78845 -0.75055 -0.69374 -0.68331 -0.68151 -0.66055 -0.63254 -0.59956 -0.57370 -0.56668 -0.51679 -0.49901 -0.47480 -0.46647 -0.45945 -0.44384 -0.43914 -0.42882 -0.42614 -0.42505 -0.41383 -0.39776 -0.39082 -0.38182 -0.37875 -0.37164 -0.36357 -0.36232 -0.35897 -0.34881 -0.34471 -0.33360 -0.33222 -0.33007 -0.27334 -0.26765 -0.24611 -0.24140 -0.23941 -0.02533 -0.00478 -0.00084 0.00508 0.01550 0.02197 0.02535 0.02854 0.03295 0.03959 0.04495 0.04849 0.04983 0.05297 0.05778 0.06230 0.06579 0.07068 0.07177 0.07437 0.07850 0.08179 0.08671 0.09230 0.09480 0.09651 0.10067 0.10161 0.10881 0.11365 0.11596 0.11930 0.12646 0.12736 0.13068 0.13360 0.13892 0.14414 0.14807 0.15246 0.15477 0.15736 0.16343 0.16634 0.17031 0.17350 0.17771 0.18062 0.18399 0.18612 0.19137 0.19423 0.19706 0.20167 0.20645 0.20855 0.21427 0.21655 0.21931 0.22525 0.22965 0.23062 0.23540 0.23938 0.24191 0.24368 0.24700 0.24972 0.25401 0.25557 0.26076 0.26355 0.26615 0.26752 0.27045 0.27287 0.27732 0.28386 0.28577 0.28851 0.29315 0.30073 0.30421 0.30870 0.30947 0.31628 0.31842 0.32101 0.32521 0.33159 0.33686 0.33752 0.34124 0.34482 0.34642 0.35000 0.35603 0.36009 0.36410 0.36910 0.37413 0.37991 0.38301 0.38539 0.39249 0.39765 0.39885 0.40323 0.40796 0.41635 0.42132 0.42356 0.42821 0.44040 0.44455 0.45050 0.45245 0.45393 0.45923 0.46883 0.47544 0.48007 0.48219 0.48647 0.49258 0.50373 0.50868 0.51825 0.52401 0.52750 0.53323 0.54169 0.54348 0.54470 0.55107 0.55837 0.56143 0.56990 0.57299 0.57874 0.58117 0.58623 0.59363 0.60485 0.60603 0.60959 0.61556 0.62086 0.62917 0.63179 0.63796 0.64015 0.64678 0.65260 0.65920 0.66457 0.66892 0.67281 0.67701 0.68065 0.68418 0.68547 0.69057 0.69556 0.70081 0.70686 0.71020 0.71597 0.72104 0.72226 0.72691 0.73247 0.73411 0.73707 0.73802 0.74514 0.74715 0.75360 0.75887 0.76474 0.76688 0.77712 0.77795 0.78971 0.79594 0.80036 0.80646 0.81456 0.82195 0.82419 0.82481 0.83093 0.83887 0.84431 0.85317 0.85543 0.86203 0.86402 0.86832 0.87523 0.88628 0.89400 0.89893 0.90705 0.91636 0.92552 0.93061 0.93829 0.94302 0.94987 0.95547 0.96392 0.98037 0.98518 0.98622 0.99502 1.00185 1.00334 1.01371 1.02405 1.03255 1.03538 1.03812 1.04215 1.04757 1.04889 1.05781 1.06527 1.08031 1.09006 1.09612 1.09700 1.10078 1.10527 1.12162 1.12349 1.12558 1.12886 1.13788 1.14620 1.15376 1.15750 1.16282 1.16625 1.16752 1.17665 1.17878 1.18286 1.19487 1.19581 1.20090 1.20660 1.20886 1.21769 1.22442 1.22706 1.22784 1.23841 1.24627 1.24863 1.25416 1.25754 1.26909 1.27688 1.28712 1.29914 1.30530 1.31185 1.31711 1.32989 1.33460 1.34642 1.34927 1.35657 1.36328 1.36694 1.38198 1.39256 1.39891 1.40015 1.41092 1.41916 1.42706 1.43227 1.43373 1.44453 1.45145 1.46070 1.46104 1.47381 1.47773 1.48473 1.49352 1.49967 1.50470 1.50616 1.52201 1.52516 1.53261 1.54066 1.54485 1.54869 1.55376 1.55955 1.56435 1.57271 1.58642 1.59848 1.59909 1.60675 1.61947 1.63474 1.64070 1.64684 1.66711 1.68172 1.69522 1.70451 1.70999 1.73388 1.74361 1.74923 1.76818 1.77898 1.78395 1.78873 1.79801 1.80491 1.80810 1.81832 1.82861 1.83991 1.84612 1.85112 1.86360 1.87885 1.88186 1.88772 1.90180 1.90863 1.92882 1.93522 1.93772 1.96452 1.97810 1.99202 2.00125 2.00421 2.01217 2.02495 2.04463 2.04997 2.06219 2.06827 2.07121 2.08321 2.08767 2.10317 2.11076 2.11749 2.11953 2.13418 2.14570 2.15172 2.16547 2.16727 2.17725 2.18080 2.19412 2.19920 2.21771 2.24064 2.24598 2.26551 2.27396 2.30812 2.31023 2.32570 2.33588 2.35664 2.37144 2.40674 2.41010 2.41821 2.42517 2.42897 2.46382 2.47529 2.48939 2.50678 2.52051 2.53274 2.53940 2.55436 2.59992 2.62008 2.63469 2.64678 2.67775 2.68537 2.70447 2.72812 2.74498 2.74667 2.76991 2.77516 2.77912 2.78998 2.80135 2.81688 2.83978 2.84784 2.85503 2.85906 2.86921 2.87705 2.88088 2.89476 2.89886 2.90885 2.91982 2.92924 2.94070 2.94668 2.94818 2.95941 2.97232 2.97868 2.98105 2.98545 2.99378 3.00437 3.01110 3.02605 3.05130 3.05393 3.06898 3.07931 3.10301 3.10565 3.11020 3.11849 3.12313 3.13990 3.14202 3.15874 3.17127 3.17719 3.18678 3.19137 3.21489 3.22325 3.22698 3.25227 3.25685 3.25969 3.27015 3.28115 3.29460 3.29623 3.30078 3.30849 3.31838 3.32237 3.33504 3.34398 3.34647 3.35126 3.37017 3.37207 3.37633 3.40569 3.40839 3.42374 3.43487 3.44413 3.45188 3.46703 3.47416 3.47943 3.48885 3.50079 3.53122 3.54245 3.55335 3.56889 3.57003 3.58720 3.59807 3.61345 3.63136 3.63740 3.64922 3.66183 3.68609 3.69732 3.71821 3.72439 3.75792 3.78877 3.79243 3.79691 3.81239 3.82650 3.85584 3.87472 3.89169 3.90624 3.91261 3.91705 3.92787 3.94965 3.95529 3.96008 3.97241 3.98311 4.01180 4.02847 4.04318 4.06984 4.07301 4.08014 4.10497 4.12346 4.12652 4.13747 4.16575 4.17834 4.18713 4.19858 4.22207 4.23455 4.24545 4.25304 4.25701 4.26526 4.27331 4.27806 4.29224 4.29836 4.31141 4.31732 4.31931 4.32740 4.33552 4.34096 4.34530 4.35123 4.36153 4.36722 4.37299 4.38918 4.39678 4.41104 4.41370 4.42002 4.43489 4.45523 4.45812 4.46627 4.46645 4.47913 4.48906 4.49629 4.51597 4.52243 4.54612 4.55505 4.56509 4.57156 4.58224 4.59746 4.60357 4.60967 4.62173 4.62814 4.64225 4.64541 4.65043 4.66997 4.67709 4.68694 4.70430 4.71631 4.71751 4.74502 4.75447 4.75807 4.77568 4.77877 4.79611 4.81093 4.82508 4.82960 4.85552 4.88585 4.91425 4.93322 4.95526 4.98461 4.99606 5.02280 5.04436 5.06811 5.12133 5.15463 5.18877 5.19815 5.21492 5.30015 5.30932 5.37921 5.39132 5.42321 5.47397 5.47884 5.48822 5.50783 5.53462 5.60554 5.64973 5.69558 5.70998 5.74605 5.76352 5.79830 5.80132 5.81487 5.82730 5.84673 5.85293 5.88607 5.92765 5.93497 6.04415 6.08822 6.19484 6.25786 6.27360 6.33066 6.54955 6.63580 7.10640 7.15993 7.19869 7.19938 7.21094 7.22018 7.22424 7.25111 7.27690 7.29743 7.33139 7.34446 7.35206 7.35885 7.37639 7.38144 7.40152 7.40810 7.43628 7.48784 7.52978 7.55682 7.61161 7.62664 7.63740 7.66752 7.69767 7.77950 7.78427 7.80317 7.85752 7.89199 7.89531 7.92399 7.95079 7.95409 8.00677 8.00805 8.04511 8.06986 8.10103 8.21282 8.26830 8.28275 8.29519 8.31131 8.36894 8.39760 8.54550 8.57407 8.67282 8.73146 10.37210 10.39252 10.39734 10.43779 10.46177 10.52399 10.58756 10.59039 10.60573 10.62236 10.72510 10.73561 10.78396 10.82885 10.87969 10.90258 11.05575 11.13678 11.22634 11.26547 11.36482 11.41168 11.49332 11.57947 11.80232 17.45578 17.93876 17.97620 24.18073 24.26029 24.30249 24.41716 24.44304 24.49524 24.52089 25.02127 25.19091 25.23908 36.15847 36.20303 36.28547 36.29495 36.43344 189.52234 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 S N N N N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.233724 -0.696335 -1.035671 -0.827829 -0.865872 -0.968617 -0.436349 -0.323573 -0.254105 -0.319248 1.249793 1.287303 0.110418 0.835125 -0.463226 -0.474271 0.165151 0.184783 0.155853 0.167557 0.166038 0.165573 0.155557 0.183803 0.165146 0.287126 0.262463 0.146023 0.168628 0.156507 0.154683 0.166653 0.189528 0.190026 0.185085 -0.00000 -1.1162 -3.5271 0.1871 3.7043 -80.1660 -98.2652 -108.8058 -3.4520 -0.5222 0.3587 15.5796 -2.5195 -13.0601 -3.4520 -0.5222 0.3587 -24.5287 -12.2174 -1.9133 -46.0583 -20.0149 -0.3671 -1.5116 -4.3860 -2.0372 -2.2982 -3556.5855 -2572.6370 -412.9311 36.4555 15.6495 -78.4020 23.1978 -1.8700 0.8539 -963.7783 -738.2959 -546.3317 18.1143 4.3912 -11.6217 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ20 ALCAMI 2024-09-07T00:00:00.000 0 Single Point terbutryne CONF5 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1064.8180987 RMSD=7.416e-09 Dipole=-0.5178271,-1.3575792,0.1129016 Quadrupole=11.2422545,-1.5245561,-9.7176985,-3.3304182,-0.3433032,0.0712698 PG=C01 [X(C10H19N5S1)] 0 -0.7212686299 3.1144310156 0.0792443434 0 1.7651509663 -1.1446791135 -0.1273153687 0 -0.5088729315 -1.3021101865 -0.2877857552 0 0.5332585742 0.8369096203 -0.0401893603 0 -2.8195641782 -1.3761926624 -0.4844777871 0 -1.8406980428 0.6847744901 -0.2058857652 0 3.1352653747 -0.5929907342 0.0184661379 0 3.2928659057 0.1314969806 1.3641494608 0 4.0731573214 -1.807456332 -0.0177978482 0 3.473073904 0.3469793411 -1.1489249802 0 0.5792241689 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