Gaussian 16 GINC-BELVIS15 ALCAMI Optimization CONF22 octanol EM64L-G16RevC.01 8-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 41 41 81 81 598 (5D, 7F) 6-311+G(d,p) 117 117 C1[X(C15H19N3O4)] C1[X(C15H19N3O4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 286.17819999999983 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;5;6;7;1;2;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nO0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.5443,2.5649,.0108;-5.4984,1.2124,.197;-.0445,-2.8238,.5422;-.3697,-2.508,-1.6508;1.652,-.409,-.3338;1.3846,1.7664,.1137;-1.3193,1.4159,.389;2.9767,.1911,-.3673;3.8948,-.4336,.7091;2.7336,1.6682,-.0585;3.5666,.0738,-1.7721;3.3551,-.228,2.1216;4.1437,-1.9154,.4556;.8257,.5166,-.0605;-.6219,.3304,.0786;-1.2174,-.9134,-.1068;-2.5938,-.9994,.0367;-3.3278,.1271,.3731;-2.6286,1.3193,.5375;-.4695,-2.1458,-.5083;-4.8176,.0515,.5856;-5.5643,1.3802,-1.2017;4.8498,.0968,.6289;4.5804,.4742,-1.7959;3.6001,-.9662,-2.0915;2.9674,.623,-2.4996;2.3982,-.733,2.2672;4.0528,-.6427,2.8508;3.2245,.8251,2.3786;4.6285,-2.104,-.5021;3.2135,-2.4855,.4814;4.7985,-2.3198,1.2292;.8661,2.6069,.3279;-3.0971,-1.9479,-.1148;-3.1494,2.2345,.795;-5.2111,-.8366,.0727;-5.0167,-.0866,1.6522;.4032,-3.6371,.2597;-6.1613,2.27,-1.4;-6.0453,.5253,-1.6911;-4.5794,1.523,-1.6598; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6479520/Gau-1046840.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6479520/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 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=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 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 CONF22 octanol 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 16 16 16 16 14 14 14 12 12 12 12 12 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 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 2 2 2 0 0 0 0 0 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 -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 R36 R37 R38 R39 R40 R41 R42 1 2 2 3 3 4 5 5 6 6 6 7 7 8 8 8 9 9 9 11 11 11 12 12 12 13 13 13 14 15 16 16 17 17 18 18 19 21 21 22 22 22 10 21 22 20 38 20 8 14 10 14 33 15 19 9 10 11 12 13 23 24 25 26 27 28 29 30 31 32 15 16 17 20 18 34 19 21 35 36 37 39 40 41 1.2108 1.4009 1.4103 1.3206 0.9704 1.2027 1.4546 1.2705 1.3635 1.3801 1.0105 1.327 1.3213 1.5465 1.5285 1.5281 1.5261 1.5238 1.0953 1.0903 1.0885 1.0909 1.0917 1.0911 1.0919 1.0899 1.0913 1.0913 1.4662 1.3914 1.3866 1.4964 1.386 1.0844 1.3918 1.5067 1.084 1.0985 1.0938 1.0896 1.0962 1.0955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 21 20 8 10 10 14 15 5 5 5 9 9 10 8 8 8 12 12 13 1 1 6 8 8 8 24 24 25 9 9 9 27 27 28 9 9 9 30 30 31 5 5 6 7 7 14 15 15 17 16 16 18 17 17 19 7 7 18 3 3 4 2 2 2 18 18 36 2 2 2 39 39 40 2 3 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 22 38 14 14 33 33 19 9 10 11 10 11 11 12 13 23 13 23 23 6 8 8 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 6 15 15 14 16 16 17 20 20 18 34 34 19 21 21 18 35 35 4 16 16 18 36 37 36 37 37 39 40 41 40 41 41 113.3591 110.3165 107.2591 108.631 126.4679 124.9002 119.1619 110.972 104.4275 109.9426 110.1282 112.3151 108.7414 112.3283 111.9601 105.7288 110.0429 108.1105 108.4383 127.003 128.3704 104.6242 110.5364 110.7934 111.2496 108.4162 108.1387 107.5898 111.7837 109.9524 112.9593 107.1909 108.06 106.6017 112.7756 111.3976 109.9072 108.0345 106.9691 107.5226 115.0577 124.7542 120.1875 115.9263 122.5112 121.5625 117.805 123.921 118.2192 120.0315 120.0316 119.9369 117.3105 121.1341 121.5375 123.1724 116.1733 120.6536 125.0545 111.7303 122.9823 113.5673 111.4882 106.6545 109.2086 108.8977 106.7434 107.6538 111.7441 112.8393 108.3743 108.0595 108.0241 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 22 22 22 21 21 21 38 38 14 14 14 8 8 14 14 33 33 10 10 33 33 19 19 15 15 5 5 5 10 10 10 11 11 11 5 5 9 9 11 11 5 5 5 9 9 9 10 10 10 8 8 8 13 13 13 23 23 23 8 8 8 12 12 12 23 23 23 5 5 6 6 7 7 14 14 15 15 20 20 15 15 17 17 16 16 34 34 17 17 21 21 17 17 17 19 19 19 2 2 2 2 2 2 3 3 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 21 21 21 22 22 22 20 20 8 8 8 14 14 10 10 10 10 14 14 14 14 15 15 19 19 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 18 18 18 18 19 19 19 19 21 21 21 21 21 21 18 36 37 39 40 41 4 16 9 10 11 6 15 1 8 1 8 5 15 5 15 14 16 18 35 12 13 23 12 13 23 12 13 23 1 6 1 6 1 6 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 7 16 7 16 17 20 17 20 18 34 18 34 3 4 3 4 19 21 19 21 7 35 7 35 2 36 37 2 36 37 72.135 -51.747 -167.9102 176.5489 57.6626 -64.3049 2.9713 177.5467 118.4243 -0.2055 -116.71 0.2269 -179.4767 179.477 0.0023 -0.1956 -179.6704 -0.1495 179.5687 179.5295 -0.7523 -179.6231 0.4203 -0.555 179.7503 -60.6144 63.7942 -178.3109 54.5154 178.9241 -63.181 175.8697 -59.7217 58.1732 -179.3463 0.1186 61.4512 -119.0838 -62.0114 117.4536 -177.0643 -56.8583 62.7787 -52.9748 67.2312 -173.1318 69.1702 -170.6238 -50.9868 63.6215 -177.4517 -58.511 -61.8409 57.0859 176.0266 179.8949 -61.1783 57.7624 60.3983 -61.28 179.6535 -173.9298 64.3919 -54.6746 -55.8678 -177.5461 63.3874 178.9406 -1.1024 -0.7488 179.2083 0.3022 177.5581 -179.652 -2.3961 -0.9014 179.0599 -178.3173 1.6439 90.6367 -94.6567 -92.118 82.5886 0.779 -177.7052 -179.1823 2.3334 -0.0439 179.6376 178.4338 -1.8847 -146.855 -21.7425 94.4712 34.7253 159.8377 -83.9486 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 620 A 598 A 944 620 1863.8030786591 41 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= 598 RedAO= T EigKep= 1.07D-06 NBF= 598 NBsUse= 596 1.00D-06 EigRej= 3.49D-07 NBFU= 596 Berny optimization. local minimum Step number 37 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00123 0.00198 0.00249 0.00383 0.00430 0.00463 0.00603 0.00809 0.01009 0.01315 0.01607 0.01764 0.01871 0.01991 0.02055 0.02199 0.02300 0.02330 0.02585 0.02628 0.02700 0.02972 0.03720 0.03847 0.04687 0.04972 0.05152 0.05397 0.05471 0.05668 0.05687 0.05712 0.05744 0.06115 0.06534 0.07231 0.07249 0.10036 0.10144 0.10699 0.11967 0.14334 0.14646 0.15328 0.15610 0.15851 0.15890 0.15954 0.15962 0.15978 0.15998 0.16002 0.16017 0.16082 0.16108 0.16142 0.16179 0.16486 0.16853 0.17697 0.18554 0.21942 0.22403 0.23372 0.23474 0.23966 0.24341 0.24645 0.24884 0.25153 0.25362 0.25600 0.26407 0.27495 0.28197 0.29542 0.29870 0.30472 0.31425 0.32374 0.33065 0.33812 0.34081 0.34198 0.34284 0.34412 0.34606 0.34636 0.34672 0.34693 0.34730 0.34742 0.34810 0.34861 0.34909 0.35443 0.35530 0.35628 0.35815 0.36602 0.38983 0.42701 0.44641 0.45890 0.46036 0.46348 0.47248 0.48058 0.49750 0.51751 0.53401 0.58626 0.59244 0.60279 0.73883 0.98312 0.99611 -1.55697746e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 2.30687 2.68475 2.70078 2.52928 1.83903 2.28907 2.78723 2.42013 2.58827 2.63757 1.91323 2.53217 2.51922 2.94447 2.90794 2.90351 2.90048 2.89625 2.07136 2.06480 2.06014 2.06569 2.06685 2.06647 2.06730 2.06360 2.06703 2.06738 2.78524 2.64935 2.63169 2.83428 2.63035 2.05052 2.64018 2.86197 2.04968 2.07508 2.06781 2.06112 2.07388 2.07197 1.98249 1.90626 1.87218 1.90128 2.19699 2.18489 2.07328 1.94054 1.81988 1.91539 1.91970 1.97028 1.89149 1.95242 1.95865 1.83333 1.92731 1.88979 1.89810 2.21101 2.24316 1.82899 1.91874 1.92725 1.92753 1.90721 1.89521 1.88727 1.93881 1.91870 1.95899 1.88244 1.88877 1.87332 1.96292 1.93655 1.91396 1.88862 1.87514 1.88397 2.00227 2.18604 2.09481 2.02132 2.13324 2.12805 2.06284 2.16406 2.05628 2.09157 2.08937 2.10218 2.05043 2.11555 2.11659 2.15408 2.03394 2.09507 2.16486 1.95817 2.15664 1.98374 1.93202 1.84721 1.91411 1.90373 1.87899 1.86394 1.93423 1.95199 1.90798 1.90241 1.90244 1.28255 -0.88069 -2.91181 3.12168 1.04507 -1.08165 0.09631 -3.13261 2.06707 -0.00086 -2.02378 0.01169 3.14119 -3.13165 0.01636 0.01848 -3.11670 -0.01898 3.13402 3.11416 -0.01603 3.09178 -0.01411 -0.02033 3.13677 -1.02942 1.14810 -3.07568 0.97738 -3.12828 -1.06888 3.09233 -1.01333 1.04607 3.13838 -0.00979 1.05627 -2.09190 -1.10524 2.02978 -3.12419 -1.01850 1.06803 -0.94896 1.15672 -3.03993 1.18191 -2.99558 -0.90905 1.11866 -3.08232 -0.99864 -1.07617 1.00603 3.08972 3.13067 -1.07032 1.01337 1.07163 -1.04660 -3.12624 -3.02024 1.14471 -0.93493 -0.94895 -3.06719 1.13636 -2.87333 0.23267 0.25558 -2.92161 0.04300 -3.10342 -3.06072 0.07605 -0.03804 3.11572 3.10807 -0.02136 1.26716 -1.96127 -1.87924 1.17551 0.00668 -3.09774 3.13601 0.03159 0.02387 -3.13375 3.12827 -0.02935 -2.65513 -0.48221 1.57162 0.52505 2.69797 -1.53138 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 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0.00008 -0.00012 -0.00016 -0.00016 -0.00015 -0.00020 -0.00020 2.30688 2.68478 2.70077 2.52932 1.83903 2.28905 2.78724 2.42013 2.58826 2.63758 1.91323 2.53216 2.51922 2.94451 2.90795 2.90346 2.90048 2.89626 2.07135 2.06480 2.06014 2.06569 2.06685 2.06647 2.06730 2.06360 2.06702 2.06738 2.78525 2.64937 2.63168 2.83428 2.63036 2.05052 2.64017 2.86196 2.04968 2.07507 2.06781 2.06113 2.07388 2.07198 1.98248 1.90627 1.87217 1.90129 2.19698 2.18488 2.07329 1.94050 1.81988 1.91545 1.91965 1.97028 1.89152 1.95243 1.95864 1.83332 1.92731 1.88978 1.89811 2.21102 2.24316 1.82899 1.91872 1.92728 1.92754 1.90720 1.89521 1.88725 1.93883 1.91868 1.95899 1.88243 1.88878 1.87332 1.96293 1.93654 1.91396 1.88862 1.87513 1.88399 2.00227 2.18608 2.09477 2.02130 2.13323 2.12808 2.06284 2.16403 2.05631 2.09158 2.08936 2.10218 2.05042 2.11554 2.11662 2.15408 2.03394 2.09506 2.16486 1.95815 2.15667 1.98372 1.93201 1.84723 1.91411 1.90378 1.87897 1.86395 1.93423 1.95199 1.90797 1.90240 1.90245 1.28296 -0.88024 -2.91133 3.12166 1.04505 -1.08168 0.09645 -3.13250 2.06689 -0.00096 -2.02394 0.01169 3.14122 -3.13170 0.01619 0.01881 -3.11649 -0.01886 3.13411 3.11389 -0.01633 3.09178 -0.01412 -0.02028 3.13674 -1.02951 1.14802 -3.07576 0.97725 -3.12840 -1.06900 3.09220 -1.01346 1.04594 3.13843 -0.00962 1.05638 -2.09166 -1.10511 2.03003 -3.12431 -1.01861 1.06792 -0.94910 1.15660 -3.04005 1.18174 -2.99575 -0.90921 1.11847 -3.08252 -0.99885 -1.07636 1.00584 3.08951 3.13047 -1.07052 1.01315 1.07152 -1.04671 -3.12636 -3.02034 1.14462 -0.93503 -0.94905 -3.06727 1.13626 -2.87329 0.23272 0.25565 -2.92152 0.04298 -3.10342 -3.06075 0.07604 -0.03802 3.11576 3.10807 -0.02133 1.26728 -1.96119 -1.87910 1.17562 0.00668 -3.09777 3.13599 0.03154 0.02383 -3.13370 3.12826 -0.02927 -2.65525 -0.48237 1.57146 0.52490 2.69777 -1.53158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000002 0.001227 0.000223 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.627067e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 2 3 3 4 5 5 6 6 6 7 7 8 8 8 9 9 9 11 11 11 12 12 12 13 13 13 14 15 16 16 17 17 18 18 19 21 21 22 22 22 10 21 22 20 38 20 8 14 10 14 33 15 19 9 10 11 12 13 23 24 25 26 27 28 29 30 31 32 15 16 17 20 18 34 19 21 35 36 37 39 40 41 1.2207 1.4207 1.4292 1.3384 0.9732 1.2113 1.4749 1.2807 1.3697 1.3957 1.0124 1.34 1.3331 1.5581 1.5388 1.5365 1.5349 1.5326 1.0961 1.0926 1.0902 1.0931 1.0937 1.0935 1.094 1.092 1.0938 1.094 1.4739 1.402 1.3926 1.4998 1.3919 1.0851 1.3971 1.5145 1.0846 1.0981 1.0942 1.0907 1.0974 1.0964 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 21 20 8 10 10 14 15 5 5 5 9 9 10 8 8 8 12 12 13 1 1 6 8 8 8 24 24 25 9 9 9 27 27 28 9 9 9 30 30 31 5 5 6 7 7 14 15 15 17 16 16 18 17 17 19 7 7 18 3 3 4 2 2 2 18 18 36 2 2 2 39 39 40 2 3 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 22 38 14 14 33 33 19 9 10 11 10 11 11 12 13 23 13 23 23 6 8 8 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 6 15 15 14 16 16 17 20 20 18 34 34 19 21 21 18 35 35 4 16 16 18 36 37 36 37 37 39 40 41 40 41 41 113.5884 109.2205 107.2678 108.9351 125.878 125.1849 118.7903 111.1845 104.2715 109.7439 109.9906 112.8888 108.3746 111.8652 112.2223 105.042 110.4269 108.2768 108.7529 126.6815 128.5238 104.7936 109.9356 110.4231 110.4396 109.2749 108.5878 108.1324 111.0858 109.9332 112.242 107.8559 108.2187 107.3333 112.4672 110.956 109.6619 108.21 107.4373 107.9436 114.7218 125.2509 120.0236 115.813 122.2259 121.9283 118.1919 123.9915 117.8161 119.8379 119.7121 120.4463 117.481 121.2119 121.2719 123.4195 116.536 120.0386 124.0374 112.1949 123.5664 113.6601 110.6968 105.8374 109.6705 109.0754 107.6583 106.796 110.8232 111.8407 109.3194 109.0001 109.0021 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 22 22 22 21 21 21 38 38 14 14 14 8 8 14 14 33 33 10 10 33 33 19 19 15 15 5 5 5 10 10 10 11 11 11 5 5 9 9 11 11 5 5 5 9 9 9 10 10 10 8 8 8 13 13 13 23 23 23 8 8 8 12 12 12 23 23 23 5 5 6 6 7 7 14 14 15 15 20 20 15 15 17 17 16 16 34 34 17 17 21 21 17 17 17 19 19 2 2 2 2 2 2 3 3 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 21 21 21 22 22 22 20 20 8 8 8 14 14 10 10 10 10 14 14 14 14 15 15 19 19 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 18 18 18 18 19 19 19 19 21 21 21 21 21 18 36 37 39 40 41 4 16 9 10 11 6 15 1 8 1 8 5 15 5 15 14 16 18 35 12 13 23 12 13 23 12 13 23 1 6 1 6 1 6 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0451647219 PCM SMD-Coulomb. 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7.059415 2.466619 3.744262 0.000000 9.170494 2.016010 5.910130 6.040075 7.062909 6.883136 4.233916 8.357887 9.158757 8.195958 9.297269 8.602482 9.682269 6.174658 4.720874 4.264063 3.035523 2.138747 3.023960 5.403684 1.094240 3.280033 10.077681 10.261674 9.520322 8.992107 7.726169 9.423464 8.469876 10.341758 8.946781 10.359976 6.627723 3.171438 3.141505 1.769779 0.000000 6.631154 7.803191 0.973172 2.340200 3.454925 5.209771 5.269470 4.510437 4.356862 5.520358 5.466633 4.063652 3.938072 4.012395 4.008181 3.205842 4.122475 5.393112 5.818862 1.896335 6.558222 8.188870 5.437495 6.323179 5.153114 5.959434 3.091660 4.495810 4.825948 4.683213 2.934999 4.321655 5.944530 4.113750 6.878332 6.547189 6.738225 0.000000 9.859637 2.033003 8.392426 7.686570 8.264794 7.769623 5.202361 9.382113 10.652111 9.037078 9.799576 10.577335 11.284392 7.325398 6.079424 6.103448 5.140402 4.001182 4.099753 7.405045 3.294447 1.090698 11.408033 10.713766 10.096967 9.079993 9.939383 11.595677 10.353104 11.632846 10.684431 12.206062 7.370166 5.514722 3.611870 3.587325 4.037134 9.210086 0.000000 10.082795 2.088568 7.578327 6.615989 7.887030 7.880580 5.282010 9.165019 10.348789 9.107698 9.573285 10.302005 10.755501 7.137176 5.807038 5.434096 4.303613 3.510466 4.172821 6.517533 2.666210 1.097449 11.212809 10.577242 9.687763 8.947679 9.548947 11.279131 10.256384 11.096087 10.023499 11.654415 7.689054 4.368094 4.126077 2.400066 3.566864 8.294428 1.784944 0.000000 8.452835 2.100171 6.848524 6.018578 6.585712 6.325379 3.844761 7.741729 9.023048 7.543199 8.120068 9.051256 9.582627 5.738208 4.525929 4.522462 3.719181 2.790313 2.919007 5.781312 2.696797 1.096440 9.804793 9.071940 8.360940 7.432102 8.418169 10.081569 8.920613 9.895651 8.973373 10.526115 6.084386 4.203616 2.842003 2.963573 3.710865 7.636467 1.780587 1.786102 0.000000 C15H19N3O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286.17819999999983 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;5;6;7;1;2;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nO0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.3453,-2.8541,-.2871;-5.6302,-.817,-.2182;.416,2.5456,-.9036;-.3034,2.8589,1.2078;1.6276,.1682,.5443;1.2506,-1.8679,-.3475;-1.4708,-1.3409,-.4173;2.9168,-.5483,.5483;3.9769,.1954,-.3184;2.5924,-1.9165,-.0768;3.3804,-.7746,1.9955;3.5192,.3475,-1.7755;4.3523,1.56,.2696;.7576,-.6177,.029;-.668,-.298,-.1657;-1.1569,1.0109,-.0501;-2.5312,1.2114,-.1524;-3.3713,.1317,-.4092;-2.7803,-1.1268,-.546;-.2899,2.2122,.1837;-4.8637,.3224,-.5824;-5.7077,-1.0268,1.1934;4.862,-.451,-.3018;4.3441,-1.2896,2.0018;3.4779,.1777,2.5171;2.6548,-1.3866,2.5375;2.628,.9778,-1.8442;4.3092,.8181,-2.3672;3.2932,-.6162,-2.2413;4.797,1.4781,1.2636;3.4755,2.2102,.34;5.0848,2.0509,-.3779;.6987,-2.6163,-.748;-2.9385,2.2111,-.0426;-3.3952,-1.9958,-.7538;-5.1912,1.2065,-.0195;-5.0808,.5028,-1.6396;.9671,3.322,-.7021;-6.3318,-1.908,1.3473;-6.1685,-.1641,1.6912;-4.72,-1.2075,1.6338; 0.5489304 0.1568390 0.1357768 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= 617 617 617 617 617 MxSgAt= 41 MxSgA2= 41. 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= 598 RedAO= T EigKep= 1.45D-06 NBF= 598 NBsUse= 596 1.00D-06 EigRej= 4.48D-07 NBFU= 596 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= 617 617 617 617 617 MxSgAt= 41 MxSgA2= 41. 1 -1.90087591e+00 1.56777418e+00 -6.53182251e-01 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 8 8 8 8 7 7 7 6 6 6 6 6 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 0.010296594 0.012122410 0.001352208 -0.006090183 0.007416703 0.004818995 0.003319903 -0.006809623 0.012048722 0.001909328 -0.006227030 -0.014193268 0.001020215 -0.012563616 -0.002988677 -0.001448480 0.008806801 0.001790093 0.003857669 0.011479556 0.001671049 0.006435248 -0.000020191 -0.002306026 0.003911877 -0.000342378 0.002167456 -0.002201138 -0.005147877 -0.000935499 0.002609696 -0.000667663 -0.005629038 -0.000771698 0.001031141 0.005030409 0.001826309 -0.004771955 -0.000868196 -0.011902194 -0.000976732 0.001043239 0.007046714 -0.003245995 -0.001231812 -0.001617142 -0.002277498 -0.001075939 -0.002768859 -0.005332903 -0.000537719 -0.000812122 -0.000670235 0.000420330 -0.007724181 0.004426992 0.002310965 -0.005231964 0.009722337 0.003126643 0.003534123 -0.010575522 0.005370623 -0.002004995 0.003454293 -0.012437000 0.000094898 0.001054873 -0.000464196 0.001394894 0.001369045 0.000844499 -0.000672918 -0.001506790 0.000303174 -0.001740006 0.001107865 -0.000222587 -0.001661439 -0.000850184 -0.000884379 0.001427551 -0.001014675 0.000937311 -0.000386446 0.001792861 -0.000838319 0.000517817 0.000135819 -0.001486339 -0.001806546 -0.000218869 -0.000050367 0.001181757 -0.000312267 0.001665146 -0.000399018 0.001574585 0.000447506 0.000131943 -0.000891495 -0.000306650 -0.001762905 0.000062503 -0.000088608 -0.001139898 0.000511414 -0.001087492 -0.000405166 0.000999829 0.000882863 0.001669480 -0.001764016 -0.001416547 -0.000765996 0.001233185 0.001052150 -0.000941611 -0.002017340 0.000736518 0.002068891 -0.000097358 0.001028759 0.014193268 0.004295513 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1048.57968828258 -1048.57969063646 -0.000002353879 -1048.57969064848 -0.000000012020 -1048.57969066204 -0.000000013556 -1048.57969066354 -0.000000001505 -1048.57969066377 -0.000000000229 -1048.57969066394 -0.000000000172 -1048.57969066390 0.000000000040 -1048.57969066 8 1.044260702073e+03 -6.153342947148e+03 2.207311525897e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414796934 LenY= 1414411914 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) PT270754.200S Mon Sep 9 09:29:51 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 36 37 38 39 40 41 O O O O N N N C C C C C 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 -0.456754 -0.214992 -0.087770 -0.283720 0.207329 -0.297668 0.013777 0.450121 0.027203 -0.038079 -0.426569 -0.453102 -0.662475 -0.397948 -0.632246 -0.317862 0.730617 0.411601 -0.307253 -0.299450 -0.138651 -0.320157 0.171117 0.181253 0.175890 0.170717 0.146743 0.156007 0.149953 0.153372 0.157222 0.154810 0.372228 0.171213 0.171617 0.163149 0.207536 0.316129 0.168400 0.150505 0.156186 -0.00000 -19.18337 -19.13820 -19.13396 -19.11760 -14.36444 -14.33685 -14.31029 -10.33182 -10.29033 -10.26673 -10.24545 -10.23012 -10.22296 -10.22111 -10.22050 -10.20982 -10.20891 -10.20658 -10.18064 -10.16362 -10.15204 -10.15187 -1.12801 -1.06876 -1.04484 -1.04045 -1.01090 -0.97067 -0.89338 -0.84097 -0.82629 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1.96930 1.97575 1.98341 1.99227 2.01628 2.02399 2.02536 2.05212 2.06562 2.07601 2.08617 2.09356 2.10799 2.11385 2.12298 2.13145 2.14871 2.15957 2.16554 2.18078 2.19343 2.20659 2.21830 2.23113 2.23966 2.24677 2.26552 2.29286 2.30201 2.31929 2.33582 2.36412 2.36926 2.39316 2.40384 2.41663 2.42710 2.43414 2.44705 2.47341 2.48838 2.49495 2.50943 2.51230 2.51694 2.51810 2.52768 2.53007 2.53591 2.54532 2.55962 2.56273 2.57099 2.58635 2.59062 2.59924 2.61502 2.62484 2.64383 2.65241 2.65555 2.66581 2.67283 2.69378 2.71327 2.71645 2.72096 2.72943 2.73802 2.74992 2.76175 2.78764 2.79040 2.79463 2.80487 2.82743 2.83183 2.84436 2.84765 2.85108 2.86866 2.87875 2.89063 2.89793 2.90120 2.91247 2.91938 2.92369 2.93942 2.95463 2.95896 2.97638 2.98505 2.99370 3.00020 3.01094 3.02193 3.03974 3.04853 3.05711 3.06958 3.07250 3.10421 3.12876 3.15590 3.16343 3.18490 3.20671 3.22296 3.23433 3.24416 3.25896 3.27399 3.30009 3.33642 3.34923 3.35655 3.37028 3.38570 3.42740 3.48768 3.49447 3.52811 3.57491 3.58823 3.60208 3.65337 3.66315 3.72950 3.77617 3.78316 3.79569 3.79963 3.80566 3.81317 3.81923 3.82838 3.83223 3.84036 3.85693 3.86531 3.91948 3.94564 3.96642 3.98282 4.02287 4.03148 4.05354 4.07111 4.09595 4.14871 4.19480 4.25826 4.29362 4.30431 4.34476 4.44261 4.47158 4.61514 4.87543 4.92710 5.06914 5.09095 5.10575 5.11898 5.16966 5.17977 5.27242 5.27936 5.36375 5.41857 5.60492 5.66214 5.80862 5.86232 23.65051 23.79214 23.81477 23.84111 23.85626 23.89720 23.91426 23.92101 23.93953 23.97971 23.99308 24.00006 24.02895 24.05156 24.11853 35.57933 35.68063 35.76272 49.88842 49.90250 49.98972 50.05431 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O O N N N C C C C C 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 -0.464151 -0.237172 -0.104533 -0.299633 0.183162 -0.277999 0.007017 0.490779 0.014365 -0.001308 -0.376972 -0.462782 -0.686928 -0.346677 -0.565918 0.083100 0.535069 0.283062 -0.290911 -0.524862 -0.169343 -0.315555 0.171459 0.181580 0.177016 0.171776 0.151992 0.157124 0.150038 0.156652 0.157909 0.154526 0.372752 0.176723 0.173807 0.169306 0.209862 0.312743 0.170137 0.153815 0.158973 -0.00000 -1.82552233e+00 1.37267268e+00 -4.15643477e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.6400 3.4890 -1.0565 5.9008 -124.1009 -139.6380 -132.6084 10.8111 -3.0160 -11.5065 8.0149 -7.5222 -0.4926 10.8111 -3.0160 -11.5065 -51.5059 55.6355 -1.8910 -53.8331 104.5436 53.0952 -7.5480 -16.8062 -23.5815 2.4908 -8245.5630 -1922.5776 -758.0505 63.8598 -244.6059 231.6454 -98.7410 12.2284 -13.0134 -1797.0144 -1387.2838 -466.4271 -118.3092 -1.0790 9.5060 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1048.5796907 5.874E-9 5.191E-6 4.3827518,-5.4788902,1.0961384,-8.3989401,2.3305982,-8.6654678 C01 [X(C15H19N3O4)] -1.950832 -1.1831659 0.4288294 0.000000367 0.000002159 0.000007886 0.000002231 0.000006095 -0.000012234 -0.000000823 -0.000004588 0.000012030 0.000000664 0.000001842 0.000005881 0.000002241 -0.000000814 0.000001600 0.000003219 -0.000001496 0.000015310 0.000001456 -0.000002681 -0.000000042 0.000001193 0.000003442 -0.000019601 0.000002750 0.000001853 0.000013353 -0.000005713 0.000007196 0.000000660 0.000000251 0.000001543 0.000013092 -0.000002867 -0.000000469 0.000001674 0.000001229 -0.000003220 0.000002329 -0.000001935 -0.000003344 -0.000001919 0.000000536 0.000005079 0.000001716 -0.000009991 -0.000007857 0.000000168 0.000006222 -0.000000676 -0.000003974 -0.000005595 0.000002392 -0.000002377 -0.000000795 -0.000003397 -0.000004452 0.000002520 0.000005001 -0.000025186 0.000005345 -0.000007974 0.000002950 -0.000003650 -0.000006066 0.000001394 -0.000001773 0.000002806 0.000004529 0.000001223 0.000004060 0.000006001 0.000003114 0.000003598 0.000001046 0.000001668 0.000002064 0.000002715 -0.000001498 0.000000105 0.000001993 -0.000001963 -0.000000591 0.000002937 -0.000001927 0.000000747 0.000003247 0.000001474 0.000003339 0.000003403 0.000001317 0.000002851 0.000001329 0.000000681 0.000002719 0.000002670 -0.000002474 0.000001476 -0.000003484 0.000001096 -0.000002033 -0.000004125 -0.000002293 -0.000003187 -0.000000747 0.000001349 -0.000002470 -0.000005751 -0.000005936 -0.000005828 -0.000007299 0.000003816 -0.000000967 -0.000002107 0.000000878 -0.000001154 -0.000006205 0.000000293 -0.000001820 -0.000005790 0.000002100 0.000000265 -0.000004622 286.17819999999983 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;5;6;7;1;2;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nO0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.5617,2.5589,.3036;-5.5449,1.2658,-.0298;.1609,-2.5206,1.17;-.4985,-2.9315,-.9443;1.627,-.3661,-.3873;1.3899,1.7553,.3385;-1.3672,1.4601,.3213;2.9717,.2398,-.3835;3.9295,-.5211,.5817;2.7405,1.6731,.1266;3.5098,.3181,-1.8205;3.4032,-.5253,2.0235;4.2102,-1.9522,.1106;.8074,.525,.0303;-.6468,.3388,.1819;-1.2404,-.9305,.138;-2.6298,-1.0093,.1914;-3.3844,.1519,.3316;-2.6942,1.3644,.405;-.4704,-2.2131,.0306;-4.8933,.0979,.4497;-5.5484,1.3746,-1.4548;4.8664,.0474,.5594;4.5134,.7503,-1.8195;3.5464,-.6755,-2.2677;2.861,.9451,-2.4375;2.4595,-1.0734,2.0963;4.1262,-1.0134,2.6829;3.2419,.486,2.4084;4.6993,-1.982,-.8653;3.2847,-2.5318,.0469;4.8721,-2.4516,.8243;.8883,2.5743,.6588;-3.1162,-1.9776,.1348;-3.2406,2.2941,.5218;-5.2724,-.7962,-.063;-5.1667,.0157,1.506;.6514,-3.3526,1.05;-6.0885,2.2899,-1.6997;-6.0609,.5177,-1.9102;-4.5322,1.4401,-1.8614; Gaussian 16 GINC-BELVIS15 ALCAMI Optimization CONF22 octanol EM64L-G16RevC.01 117 C1[X(C15H19N3O4)] 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 0 0 0 0 0 0 286.17819999999983 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;5;6;7;1;2;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nO0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.5617,2.5589,.3036;-5.5449,1.2658,-.0298;.1609,-2.5206,1.17;-.4985,-2.9315,-.9443;1.627,-.3661,-.3873;1.3899,1.7553,.3385;-1.3672,1.4601,.3213;2.9717,.2398,-.3835;3.9295,-.5211,.5817;2.7405,1.6731,.1266;3.5098,.3181,-1.8205;3.4032,-.5253,2.0235;4.2102,-1.9522,.1106;.8074,.525,.0303;-.6468,.3388,.1819;-1.2404,-.9305,.138;-2.6298,-1.0093,.1914;-3.3844,.1519,.3316;-2.6942,1.3644,.405;-.4704,-2.2131,.0306;-4.8933,.0979,.4497;-5.5484,1.3746,-1.4548;4.8664,.0474,.5594;4.5134,.7503,-1.8195;3.5464,-.6755,-2.2677;2.861,.9451,-2.4375;2.4595,-1.0734,2.0963;4.1262,-1.0134,2.6829;3.2419,.486,2.4084;4.6993,-1.982,-.8653;3.2847,-2.5318,.0469;4.8721,-2.4516,.8243;.8883,2.5743,.6588;-3.1162,-1.9776,.1348;-3.2406,2.2941,.5218;-5.2724,-.7962,-.063;-5.1667,.0157,1.506;.6514,-3.3526,1.05;-6.0885,2.2899,-1.6997;-6.0609,.5177,-1.9102;-4.5322,1.4401,-1.8614; Optimization CONF22 octanol 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 36 37 38 39 40 41 16 16 16 16 14 14 14 12 12 12 12 12 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 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 2 2 2 0 0 0 0 0 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 5.6000000 5.6000000 5.6000000 5.6000000 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 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 R36 R37 R38 R39 R40 R41 R42 1 2 2 3 3 4 5 5 6 6 6 7 7 8 8 8 9 9 9 11 11 11 12 12 12 13 13 13 14 15 16 16 17 17 18 18 19 21 21 22 22 22 10 21 22 20 38 20 8 14 10 14 33 15 19 9 10 11 12 13 23 24 25 26 27 28 29 30 31 32 15 16 17 20 18 34 19 21 35 36 37 39 40 41 1.2207 1.4207 1.4292 1.3384 0.9732 1.2113 1.4749 1.2807 1.3697 1.3957 1.0124 1.34 1.3331 1.5581 1.5388 1.5365 1.5349 1.5326 1.0961 1.0926 1.0902 1.0931 1.0937 1.0935 1.094 1.092 1.0938 1.094 1.4739 1.402 1.3926 1.4998 1.3919 1.0851 1.3971 1.5145 1.0846 1.0981 1.0942 1.0907 1.0974 1.0964 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 21 20 8 10 10 14 15 5 5 5 9 9 10 8 8 8 12 12 13 1 1 6 8 8 8 24 24 25 9 9 9 27 27 28 9 9 9 30 30 31 5 5 6 7 7 14 15 15 17 16 16 18 17 17 19 7 7 18 3 3 4 2 2 2 18 18 36 2 2 2 39 39 40 2 3 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 22 38 14 14 33 33 19 9 10 11 10 11 11 12 13 23 13 23 23 6 8 8 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 6 15 15 14 16 16 17 20 20 18 34 34 19 21 21 18 35 35 4 16 16 18 36 37 36 37 37 39 40 41 40 41 41 113.5884 109.2205 107.2678 108.9351 125.878 125.1849 118.7903 111.1845 104.2715 109.7439 109.9906 112.8888 108.3746 111.8652 112.2223 105.042 110.4269 108.2768 108.7529 126.6815 128.5238 104.7936 109.9356 110.4231 110.4396 109.2749 108.5878 108.1324 111.0858 109.9332 112.242 107.8559 108.2187 107.3333 112.4672 110.956 109.6619 108.21 107.4373 107.9436 114.7218 125.2509 120.0236 115.813 122.2259 121.9283 118.1919 123.9915 117.8161 119.8379 119.7121 120.4463 117.481 121.2119 121.2719 123.4195 116.536 120.0386 124.0374 112.1949 123.5664 113.6601 110.6968 105.8374 109.6705 109.0754 107.6583 106.796 110.8232 111.8407 109.3194 109.0001 109.0021 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 22 22 22 21 21 21 38 38 14 14 14 8 8 14 14 33 33 10 10 33 33 19 19 15 15 5 5 5 10 10 10 11 11 11 5 5 9 9 11 11 5 5 5 9 9 9 10 10 10 8 8 8 13 13 13 23 23 23 8 8 8 12 12 12 23 23 23 5 5 6 6 7 7 14 14 15 15 20 20 15 15 17 17 16 16 34 34 17 17 21 21 17 17 17 19 19 19 2 2 2 2 2 2 3 3 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 21 21 21 22 22 22 20 20 8 8 8 14 14 10 10 10 10 14 14 14 14 15 15 19 19 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 18 18 18 18 19 19 19 19 21 21 21 21 21 21 18 36 37 39 40 41 4 16 9 10 11 6 15 1 8 1 8 5 15 5 15 14 16 18 35 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-27.6286 90.0473 30.0832 154.5822 -87.7419 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00112 0.00161 0.00256 0.00292 0.00315 0.00428 0.00484 0.00564 0.00853 0.00980 0.01096 0.01537 0.01607 0.01839 0.02015 0.02146 0.02505 0.02609 0.02785 0.02944 0.03475 0.03677 0.03758 0.04013 0.04222 0.04411 0.04470 0.04487 0.04537 0.04578 0.04609 0.04769 0.04938 0.05852 0.06417 0.06578 0.07113 0.08503 0.08504 0.08597 0.09411 0.10418 0.11683 0.11901 0.12042 0.12173 0.12267 0.12944 0.13082 0.14043 0.14173 0.14220 0.14522 0.14989 0.15341 0.15676 0.15781 0.16222 0.17509 0.17665 0.17971 0.18210 0.18276 0.18767 0.19004 0.19142 0.20061 0.20407 0.21202 0.21929 0.22448 0.23486 0.24093 0.24143 0.24222 0.25375 0.26717 0.26941 0.29146 0.29411 0.29679 0.31143 0.31729 0.32231 0.32419 0.32704 0.33016 0.33084 0.33125 0.33154 0.33273 0.33387 0.33467 0.33778 0.33913 0.34023 0.34136 0.34264 0.34396 0.34806 0.35179 0.35667 0.36023 0.36185 0.39931 0.40295 0.40450 0.44071 0.44430 0.46135 0.49308 0.49816 0.50166 0.54672 0.61450 0.77981 0.83071 Angle between quadratic step and forces= 68.79 degrees. 1 2 0.00023034 0.00000005 0.00000004 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 2.30687 2.68475 2.70078 2.52928 1.83903 2.28907 2.78723 2.42013 2.58827 2.63757 1.91323 2.53217 2.51922 2.94447 2.90794 2.90351 2.90048 2.89625 2.07136 2.06480 2.06014 2.06569 2.06685 2.06647 2.06730 2.06360 2.06703 2.06738 2.78524 2.64935 2.63169 2.83428 2.63035 2.05052 2.64018 2.86197 2.04968 2.07508 2.06781 2.06112 2.07388 2.07197 1.98249 1.90626 1.87218 1.90128 2.19699 2.18489 2.07328 1.94054 1.81988 1.91539 1.91970 1.97028 1.89149 1.95242 1.95865 1.83333 1.92731 1.88979 1.89810 2.21101 2.24316 1.82899 1.91874 1.92725 1.92753 1.90721 1.89521 1.88727 1.93881 1.91870 1.95899 1.88244 1.88877 1.87332 1.96292 1.93655 1.91396 1.88862 1.87514 1.88397 2.00227 2.18604 2.09481 2.02132 2.13324 2.12805 2.06284 2.16406 2.05628 2.09157 2.08937 2.10218 2.05043 2.11555 2.11659 2.15408 2.03394 2.09507 2.16486 1.95817 2.15664 1.98374 1.93202 1.84721 1.91411 1.90373 1.87899 1.86394 1.93423 1.95199 1.90798 1.90241 1.90244 1.28255 -0.88069 -2.91181 3.12168 1.04507 -1.08165 0.09631 -3.13261 2.06707 -0.00086 -2.02378 0.01169 3.14119 -3.13165 0.01636 0.01848 -3.11670 -0.01898 3.13402 3.11416 -0.01603 3.09178 -0.01411 -0.02033 3.13677 -1.02942 1.14810 -3.07568 0.97738 -3.12828 -1.06888 3.09233 -1.01333 1.04607 3.13838 -0.00979 1.05627 -2.09190 -1.10524 2.02978 -3.12419 -1.01850 1.06803 -0.94896 1.15672 -3.03993 1.18191 -2.99558 -0.90905 1.11866 -3.08232 -0.99864 -1.07617 1.00603 3.08972 3.13067 -1.07032 1.01337 1.07163 -1.04660 -3.12624 -3.02024 1.14471 -0.93493 -0.94895 -3.06719 1.13636 -2.87333 0.23267 0.25558 -2.92161 0.04300 -3.10342 -3.06072 0.07605 -0.03804 3.11572 3.10807 -0.02136 1.26716 -1.96127 -1.87924 1.17551 0.00668 -3.09774 3.13601 0.03159 0.02387 -3.13375 3.12827 -0.02935 -2.65513 -0.48221 1.57162 0.52505 2.69797 -1.53138 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 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 0.00001 -0.00001 -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 0.00001 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 0.00000 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 0.00003 -0.00002 0.00005 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00007 0.00002 -0.00006 -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 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00002 -0.00000 -0.00004 -0.00000 0.00006 -0.00006 0.00000 0.00004 0.00002 -0.00001 -0.00002 -0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00004 0.00000 -0.00000 -0.00001 -0.00002 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00004 -0.00004 -0.00001 -0.00000 0.00002 0.00000 -0.00004 0.00004 0.00000 -0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00004 0.00004 -0.00004 -0.00000 0.00001 -0.00000 0.00006 -0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00041 0.00045 0.00047 0.00017 0.00017 0.00015 0.00016 0.00012 -0.00021 -0.00011 -0.00019 -0.00002 0.00003 -0.00013 -0.00021 0.00053 0.00045 0.00016 0.00011 -0.00049 -0.00055 0.00002 0.00000 0.00003 -0.00001 -0.00007 -0.00007 -0.00007 -0.00013 -0.00013 -0.00013 -0.00012 -0.00012 -0.00012 0.00011 0.00020 0.00019 0.00028 0.00020 0.00029 -0.00013 -0.00012 -0.00011 -0.00013 -0.00012 -0.00011 -0.00018 -0.00017 -0.00016 -0.00018 -0.00019 -0.00020 -0.00018 -0.00019 -0.00020 -0.00019 -0.00020 -0.00021 -0.00012 -0.00011 -0.00012 -0.00010 -0.00010 -0.00011 -0.00010 -0.00009 -0.00010 0.00010 0.00011 0.00016 0.00017 -0.00002 0.00001 -0.00004 -0.00000 0.00002 0.00003 -0.00001 -0.00000 0.00003 -0.00002 0.00006 0.00002 0.00001 -0.00001 -0.00000 -0.00002 -0.00003 0.00000 -0.00001 0.00003 0.00005 0.00002 0.00003 0.00003 -0.00000 0.00000 0.00000 0.00003 -0.00002 0.00005 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00007 0.00002 -0.00006 -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 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00002 -0.00000 -0.00004 -0.00000 0.00006 -0.00006 0.00000 0.00004 0.00002 -0.00001 -0.00002 -0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00004 0.00000 -0.00000 -0.00001 -0.00002 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00004 -0.00004 -0.00001 -0.00000 0.00002 0.00000 -0.00004 0.00004 0.00000 -0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00004 0.00004 -0.00004 -0.00000 0.00001 -0.00000 0.00006 -0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00041 0.00045 0.00047 0.00017 0.00017 0.00015 0.00016 0.00012 -0.00021 -0.00011 -0.00019 -0.00002 0.00003 -0.00013 -0.00021 0.00053 0.00045 0.00016 0.00011 -0.00049 -0.00055 0.00002 0.00000 0.00003 -0.00001 -0.00007 -0.00007 -0.00007 -0.00013 -0.00013 -0.00013 -0.00012 -0.00012 -0.00012 0.00011 0.00020 0.00019 0.00028 0.00020 0.00029 -0.00013 -0.00012 -0.00011 -0.00013 -0.00012 -0.00011 -0.00018 -0.00017 -0.00016 -0.00018 -0.00019 -0.00020 -0.00018 -0.00019 -0.00020 -0.00019 -0.00020 -0.00021 -0.00012 -0.00011 -0.00012 -0.00010 -0.00010 -0.00011 -0.00010 -0.00009 -0.00010 0.00010 0.00011 0.00016 0.00017 -0.00002 0.00001 -0.00004 -0.00000 0.00002 0.00003 -0.00001 -0.00000 0.00003 -0.00002 0.00006 0.00002 0.00001 -0.00001 -0.00000 -0.00002 -0.00003 0.00000 -0.00001 0.00003 0.00005 0.00002 0.00003 0.00003 -0.00000 0.00000 2.30688 2.68478 2.70076 2.52933 1.83903 2.28905 2.78724 2.42013 2.58825 2.63759 1.91323 2.53216 2.51922 2.94454 2.90796 2.90345 2.90047 2.89626 2.07135 2.06480 2.06014 2.06570 2.06685 2.06647 2.06730 2.06360 2.06702 2.06738 2.78525 2.64937 2.63168 2.83428 2.63036 2.05052 2.64017 2.86196 2.04967 2.07507 2.06781 2.06113 2.07388 2.07198 1.98248 1.90626 1.87217 1.90128 2.19699 2.18487 2.07328 1.94050 1.81988 1.91545 1.91963 1.97029 1.89154 1.95244 1.95863 1.83331 1.92731 1.88979 1.89811 2.21102 2.24316 1.82899 1.91872 1.92729 1.92754 1.90720 1.89521 1.88725 1.93883 1.91868 1.95899 1.88243 1.88878 1.87332 1.96292 1.93654 1.91396 1.88862 1.87514 1.88399 2.00228 2.18608 2.09477 2.02131 2.13324 2.12807 2.06284 2.16402 2.05632 2.09157 2.08937 2.10219 2.05042 2.11556 2.11659 2.15408 2.03394 2.09506 2.16486 1.95814 2.15668 1.98370 1.93202 1.84722 1.91411 1.90378 1.87897 1.86396 1.93423 1.95199 1.90797 1.90239 1.90245 1.28296 -0.88024 -2.91134 3.12186 1.04524 -1.08150 0.09647 -3.13249 2.06686 -0.00097 -2.02397 0.01167 3.14122 -3.13178 0.01615 0.01901 -3.11625 -0.01882 3.13413 3.11366 -0.01658 3.09179 -0.01410 -0.02030 3.13677 -1.02949 1.14804 -3.07575 0.97725 -3.12841 -1.06901 3.09221 -1.01345 1.04595 3.13850 -0.00959 1.05647 -2.09162 -1.10503 2.03007 -3.12431 -1.01861 1.06792 -0.94909 1.15661 -3.04004 1.18174 -2.99575 -0.90922 1.11848 -3.08252 -0.99884 -1.07635 1.00584 3.08952 3.13048 -1.07052 1.01316 1.07151 -1.04672 -3.12637 -3.02034 1.14462 -0.93503 -0.94905 -3.06728 1.13626 -2.87323 0.23278 0.25573 -2.92144 0.04297 -3.10341 -3.06076 0.07605 -0.03802 3.11574 3.10806 -0.02136 1.26719 -1.96129 -1.87918 1.17553 0.00668 -3.09776 3.13601 0.03157 0.02384 -3.13374 3.12826 -0.02933 -2.65507 -0.48219 1.57165 0.52508 2.69796 -1.53138 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000002 0.001561 0.000230 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.052791e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 2 3 3 4 5 5 6 6 6 7 7 8 8 8 9 9 9 11 11 11 12 12 12 13 13 13 14 15 16 16 17 17 18 18 19 21 21 22 22 22 10 21 22 20 38 20 8 14 10 14 33 15 19 9 10 11 12 13 23 24 25 26 27 28 29 30 31 32 15 16 17 20 18 34 19 21 35 36 37 39 40 41 1.2207 1.4207 1.4292 1.3384 0.9732 1.2113 1.4749 1.2807 1.3697 1.3957 1.0124 1.34 1.3331 1.5581 1.5388 1.5365 1.5349 1.5326 1.0961 1.0926 1.0902 1.0931 1.0937 1.0935 1.094 1.092 1.0938 1.094 1.4739 1.402 1.3926 1.4998 1.3919 1.0851 1.3971 1.5145 1.0846 1.0981 1.0942 1.0907 1.0974 1.0964 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 21 20 8 10 10 14 15 5 5 5 9 9 10 8 8 8 12 12 13 1 1 6 8 8 8 24 24 25 9 9 9 27 27 28 9 9 9 30 30 31 5 5 6 7 7 14 15 15 17 16 16 18 17 17 19 7 7 18 3 3 4 2 2 2 18 18 36 2 2 2 39 39 40 2 3 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 22 38 14 14 33 33 19 9 10 11 10 11 11 12 13 23 13 23 23 6 8 8 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 6 15 15 14 16 16 17 20 20 18 34 34 19 21 21 18 35 35 4 16 16 18 36 37 36 37 37 39 40 41 40 41 41 113.5884 109.2205 107.2678 108.9351 125.878 125.1849 118.7903 111.1845 104.2715 109.7439 109.9906 112.8888 108.3746 111.8652 112.2223 105.042 110.4269 108.2768 108.7529 126.6815 128.5238 104.7936 109.9356 110.4231 110.4396 109.2749 108.5878 108.1324 111.0858 109.9332 112.242 107.8559 108.2187 107.3333 112.4672 110.956 109.6619 108.21 107.4373 107.9436 114.7218 125.2509 120.0236 115.813 122.2259 121.9283 118.1919 123.9915 117.8161 119.8379 119.7121 120.4463 117.481 121.2119 121.2719 123.4195 116.536 120.0386 124.0374 112.1949 123.5664 113.6601 110.6968 105.8374 109.6705 109.0754 107.6583 106.796 110.8232 111.8407 109.3194 109.0001 109.0021 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 22 22 22 21 21 21 38 38 14 14 14 8 8 14 14 33 33 10 10 33 33 19 19 15 15 5 5 5 10 10 10 11 11 11 5 5 9 9 11 11 5 5 5 9 9 9 10 10 10 8 8 8 13 13 13 23 23 23 8 8 8 12 12 12 23 23 23 5 5 6 6 7 7 14 14 15 15 20 20 15 15 17 17 16 16 34 34 17 17 21 21 17 17 17 19 19 2 2 2 2 2 2 3 3 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 21 21 21 22 22 22 20 20 8 8 8 14 14 10 10 10 10 14 14 14 14 15 15 19 19 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 18 18 18 18 19 19 19 19 21 21 21 21 21 18 36 37 39 40 41 4 16 9 10 11 6 15 1 8 1 8 5 15 5 15 14 16 18 35 12 13 23 12 13 23 12 13 23 1 6 1 6 1 6 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 7 16 7 16 17 20 17 20 18 34 18 34 3 4 3 4 19 21 19 21 7 35 7 35 2 36 37 2 36 73.4845 -50.4598 -166.8343 178.8593 59.878 -61.974 5.5179 -179.4851 118.4342 -0.0491 -115.954 0.6695 179.9769 -179.4302 0.9376 1.0586 -178.5736 -1.0874 179.5659 178.428 -0.9187 177.1457 -0.8082 -1.1646 179.724 -58.9816 65.7815 -176.2235 55.9998 -179.2371 -61.2421 177.1775 -58.0594 59.9356 179.816 -0.561 60.52 -119.857 -63.3253 116.2976 -179.0026 -58.3556 61.1937 -54.3717 66.2754 -174.1753 67.7187 -171.6342 -52.085 64.0945 -176.6041 -57.2177 -61.6601 57.6412 177.0277 179.3741 -61.3246 58.0618 61.3999 -59.9659 -179.1206 -173.047 65.5872 -53.5675 -54.371 -175.7368 65.1086 -164.6298 13.3307 14.6435 -167.3959 2.4635 -177.8129 -175.3662 4.3575 -2.1797 178.5173 178.0793 -1.2236 72.6028 -112.3727 -107.6725 67.3519 0.3825 -177.4875 179.6803 1.8102 1.3678 -179.5505 179.2366 -1.6818 -152.1276 -27.6286 90.0473 30.0832 154.5822 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 620 A 598 A 598 944 620 81 81 1853.2319417316 41 41 41 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 -0.0456818072 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 9.204028 0.000000 6.173940 6.952226 0.000000 6.941659 6.627261 2.252487 0.000000 3.574333 7.363957 3.035876 3.377761 0.000000 2.315978 6.961833 4.526065 5.213217 2.254628 0.000000 5.049876 4.197013 4.347600 4.652162 3.578013 2.772853 0.000000 2.489613 8.585545 4.234868 4.734366 1.474938 2.306558 4.561997 0.000000 3.114321 9.660829 4.306536 5.267382 2.502851 3.419163 5.661040 1.558148 0.000000 1.220746 8.296973 5.032938 5.730667 2.379581 1.369652 4.117828 1.538813 2.536761 0.000000 3.087994 9.278686 5.311939 5.233950 2.463190 3.349819 5.447634 1.536472 2.578929 2.493854 0.000000 3.534881 9.353736 3.901526 5.460777 2.998629 3.477556 5.440139 2.562223 1.534867 2.978249 3.936870 0.000000 4.561611 10.273189 4.223988 4.923737 3.071906 4.663916 6.541833 2.565757 1.532628 3.911950 3.061703 2.519281 0.000000 3.434814 6.395646 3.315498 3.821266 1.280677 1.395744 2.384904 2.221932 3.338551 2.250494 3.281997 3.437166 4.209790 0.000000 4.759740 4.989539 3.131369 3.462019 2.447718 2.485774 1.339964 3.663816 4.673545 3.641105 4.613901 4.532172 5.370763 1.473885 0.000000 5.938342 4.835324 2.357455 2.392870 2.969308 3.764621 2.400959 4.402740 5.205073 4.756807 5.287704 5.028183 5.545672 2.514656 1.401978 0.000000 7.146971 3.704401 3.321183 3.086683 4.343877 4.880823 2.776490 5.767866 6.589020 6.003345 6.595850 6.323578 6.905207 3.767501 2.397858 1.392631 0.000000 7.351381 2.457448 4.518318 4.411841 5.089176 5.036351 2.404320 6.396868 7.349071 6.314368 7.224272 7.027979 7.883843 4.219133 2.748046 2.409519 1.391919 0.000000 6.369708 2.885401 4.881677 5.009692 4.721795 4.103278 1.333112 5.830033 6.889093 5.450615 6.673672 6.585459 7.665371 3.620237 2.300716 2.729721 2.384145 1.397121 0.000000 6.253279 6.152821 1.338440 1.211323 2.825747 4.393531 3.792199 4.246899 4.746061 5.041960 5.067074 4.671660 4.688518 3.021466 2.562463 1.499838 2.477553 3.765042 4.228948 0.000000 8.807129 1.420708 5.737705 5.516815 6.590205 6.499097 3.782336 7.910357 8.845498 7.801404 8.707216 8.467423 9.337700 5.732046 4.261757 3.807663 2.532967 1.514490 2.538185 5.007867 0.000000 9.353524 1.429192 7.393162 6.656203 7.460310 7.176410 4.543647 8.661884 9.877816 8.443744 9.126976 9.789715 10.428264 6.582028 5.270386 5.138932 4.112272 3.060861 3.406693 6.392486 2.384540 0.000000 2.841725 10.498933 5.395267 6.317953 3.400109 3.879676 6.396065 2.125038 1.096114 2.710992 2.752734 2.147674 2.151876 4.121138 5.533818 6.198990 7.579263 8.254628 7.676001 5.819812 9.760483 10.690487 0.000000 2.946895 10.229285 6.211294 6.280164 3.410094 3.927249 6.298206 2.167823 2.779087 2.789617 1.092647 4.198637 3.334848 4.148116 5.550014 6.305809 7.626607 8.207336 7.567992 6.086219 9.698495 10.087695 2.505631 0.000000 4.131930 9.561880 5.165614 4.816853 2.704752 4.165532 5.950359 2.172149 2.879124 3.449356 1.090177 4.296162 2.779697 3.771460 4.961116 5.363405 6.656161 7.448315 7.088707 4.876530 8.900081 9.358379 3.202692 1.780107 0.000000 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0.5489304 0.1568390 0.1357768 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= 598 RedAO= T EigKep= 1.45D-06 NBF= 598 NBsUse= 596 1.00D-06 EigRej= 4.48D-07 NBFU= 596 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= 617 617 617 617 617 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1048.57969066376 -1048.57969066 1 1.044260700519e+03 -6.153342952032e+03 2.207311532335e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414796934 LenY= 1414411914 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= 41. Will process 42 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) 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. 12730 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= 780000000 NMat= 123 IRICut= 307 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 4.17D-14 1.00D-09 XBig12= 2.67D+02 8.12D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 4.17D-14 1.00D-09 XBig12= 5.76D+01 1.19D+00. 123 vectors produced by pass 2 Test12= 4.17D-14 1.00D-09 XBig12= 4.96D-01 7.71D-02. 123 vectors produced by pass 3 Test12= 4.17D-14 1.00D-09 XBig12= 2.08D-03 3.36D-03. 123 vectors produced by pass 4 Test12= 4.17D-14 1.00D-09 XBig12= 5.52D-06 1.76D-04. 106 vectors produced by pass 5 Test12= 4.17D-14 1.00D-09 XBig12= 1.03D-08 7.06D-06. 43 vectors produced by pass 6 Test12= 4.17D-14 1.00D-09 XBig12= 1.66D-11 3.63D-07. 3 vectors produced by pass 7 Test12= 4.17D-14 1.00D-09 XBig12= 2.54D-14 1.64D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 767 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 289.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 362.284 1.925 288.182 13.942 16.185 218.053 369.538 2.438 326.847 17.331 26.827 245.916 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT86687.500S Mon Sep 9 12:33:35 2024 -19.18337 -19.13820 -19.13396 -19.11760 -14.36444 -14.33685 -14.31029 -10.33182 -10.29033 -10.26673 -10.24545 -10.23012 -10.22296 -10.22111 -10.22050 -10.20982 -10.20891 -10.20658 -10.18064 -10.16362 -10.15204 -10.15187 -1.12801 -1.06876 -1.04484 -1.04045 -1.01090 -0.97067 -0.89338 -0.84097 -0.82629 -0.80082 -0.75481 -0.73203 -0.70505 -0.68707 -0.67640 -0.65532 -0.64524 -0.62398 -0.61093 -0.60172 -0.56675 -0.54909 -0.53219 -0.51679 -0.50921 -0.50401 -0.48773 -0.48713 -0.47840 -0.47343 -0.45633 -0.45475 -0.44757 -0.44276 -0.43089 -0.42612 -0.42541 -0.41621 -0.40688 -0.39981 -0.39101 -0.38765 -0.38510 -0.38167 -0.37362 -0.36196 -0.34550 -0.34100 -0.33770 -0.33309 -0.33089 -0.32511 -0.31533 -0.30267 -0.28825 -0.28416 -0.27341 -0.26452 -0.25769 -0.07522 -0.05494 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23.92101 23.93953 23.97971 23.99308 24.00006 24.02895 24.05156 24.11853 35.57933 35.68063 35.76272 49.88842 49.90250 49.98972 50.05431 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O O N N N C C C C C 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 -0.464151 -0.237171 -0.104533 -0.299633 0.183162 -0.277999 0.007018 0.490779 0.014365 -0.001308 -0.376972 -0.462782 -0.686928 -0.346676 -0.565918 0.083100 0.535069 0.283062 -0.290911 -0.524863 -0.169343 -0.315555 0.171459 0.181580 0.177016 0.171776 0.151992 0.157124 0.150038 0.156652 0.157909 0.154526 0.372752 0.176723 0.173807 0.169306 0.209862 0.312743 0.170137 0.153815 0.158973 -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 17 18 19 20 21 22 O O O O N N N C C C C C C C C C C C C C C C -0.464151 -0.237171 0.208210 -0.299633 0.183162 0.094752 0.007018 0.490779 0.185823 -0.001308 0.153399 -0.003627 -0.217841 -0.346676 -0.565918 0.083100 0.711793 0.283062 -0.117104 -0.524863 0.209824 0.167371 -0.00000 -1.82552195e+00 1.37267143e+00 -4.15643939e-01 3.62283675e+02 1.92501094e+00 2.88182030e+02 1.39420793e+01 1.61847329e+01 2.18052675e+02 -4.9712 -0.0007 -0.0005 0.0008 6.9922 9.9544 21.6314 32.7929 44.2372 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.0901 32.6539 43.9645 56.8622 71.0525 79.4581 96.8543 117.3438 127.2109 139.7210 155.5623 164.7694 178.2149 198.7590 215.5452 232.3356 251.4970 256.4465 275.5476 292.6420 300.4396 321.0915 345.1342 365.6609 383.7570 397.0699 434.7876 454.2576 473.2094 502.3764 546.7388 560.0706 573.8240 601.9131 604.0044 644.3217 649.3411 675.5539 709.5067 739.7233 744.3182 764.3555 780.4557 820.2271 866.3187 890.6068 909.0354 932.9627 942.7857 944.1841 954.7289 973.1841 976.7661 979.3809 1033.1431 1063.9174 1069.2508 1099.3853 1106.1069 1120.7021 1136.5875 1168.9710 1174.7188 1191.2420 1193.0450 1209.7933 1216.1513 1232.3785 1267.2964 1278.7160 1293.9666 1311.1868 1318.3484 1347.0945 1351.5255 1364.1435 1387.4223 1401.1225 1406.9332 1417.7824 1420.2035 1453.9562 1468.6232 1476.0087 1479.2775 1481.7598 1482.6831 1482.8246 1493.5214 1496.5089 1496.7248 1498.0024 1509.8499 1598.2594 1631.8466 1671.7104 1738.2741 1744.4023 2993.7826 3004.7939 3023.5679 3025.4086 3028.1430 3037.7707 3051.0289 3065.9958 3084.6433 3087.1974 3094.4830 3099.6754 3104.9135 3118.8105 3128.3871 3178.5347 3179.3384 3597.9275 3703.6297 4.6678 4.1685 4.3120 2.9491 6.9829 3.0729 4.3588 3.6985 3.6384 3.6056 3.7199 3.7565 2.3867 3.0332 1.2263 1.3111 1.1997 3.1300 4.2060 4.0599 3.1622 4.9848 2.6137 3.9051 2.9637 2.3680 2.9886 3.7467 3.9421 3.8048 1.7930 1.6078 1.4988 4.7024 4.4406 4.5813 5.1889 5.4420 5.0517 4.8483 5.6227 7.2812 7.6643 7.7122 2.7253 3.4476 2.7592 2.1344 2.1842 1.3605 2.1611 1.4880 3.2304 1.3852 1.9387 1.9935 2.2178 2.5533 5.0007 2.8125 2.8121 2.8302 1.2787 2.1504 2.0919 1.5041 2.5530 2.8766 3.5515 4.7798 1.8812 1.9697 1.6536 1.4022 1.3579 2.0404 1.5459 1.2424 1.2298 2.8392 1.2189 2.3771 1.1244 1.0600 1.0738 1.0466 1.0465 1.1059 3.3525 1.0502 1.0972 1.0843 1.0490 7.1079 5.5705 10.9679 11.1248 10.5388 1.0356 1.0647 1.0412 1.0771 1.0361 1.0358 1.1051 1.0982 1.1022 1.1017 1.1019 1.1019 1.1028 1.1004 1.1021 1.0927 1.0916 1.0809 1.0648 0.0010 0.0026 0.0049 0.0056 0.0208 0.0114 0.0241 0.0300 0.0347 0.0415 0.0530 0.0601 0.0447 0.0706 0.0336 0.0417 0.0447 0.1213 0.1882 0.2049 0.1682 0.3028 0.1834 0.3076 0.2572 0.2200 0.3329 0.4555 0.5201 0.5658 0.3158 0.2971 0.2908 1.0038 0.9545 1.1206 1.2890 1.4633 1.4983 1.5631 1.8353 2.5064 2.7506 3.0570 1.2051 1.6111 1.3434 1.0946 1.1439 0.7146 1.1606 0.8303 1.8159 0.7828 1.2192 1.3295 1.4939 1.8182 3.6047 2.0812 2.1404 2.2786 1.0397 1.7979 1.7543 1.2970 2.2247 2.5740 3.3606 4.6047 1.8558 1.9952 1.6934 1.4992 1.4614 2.2371 1.7533 1.4371 1.4342 3.3625 1.4485 2.9607 1.4288 1.3605 1.3845 1.3539 1.3554 1.4326 4.4060 1.3857 1.4482 1.4335 1.4090 10.6975 8.7398 18.0591 19.8052 18.8945 5.4687 5.6637 5.6083 5.8089 5.5977 5.6315 6.0611 6.0825 6.1791 6.1863 6.2171 6.2377 6.2640 6.3063 6.3547 6.5046 6.5013 8.2442 8.6058 0.5477 3.1028 0.2207 0.8712 1.1330 0.9275 0.6004 10.8187 2.8020 3.1345 5.9441 0.3599 3.7381 3.8268 0.6365 0.8855 1.0168 4.3182 5.8768 2.8343 5.2964 5.1555 2.6431 2.4284 1.8929 10.2124 4.4489 6.7685 0.4602 16.1094 60.1658 172.4865 161.7734 25.9255 22.5916 9.6159 42.9879 21.8624 4.2893 13.5347 66.5567 10.7169 51.5284 12.6499 13.1635 15.6729 3.7801 28.1209 66.5827 6.9854 16.3728 0.6973 3.5281 0.6364 4.5353 25.4162 123.1394 12.4046 136.4005 226.3801 62.2683 160.3661 5.4671 155.9929 15.1330 42.0922 68.1687 13.5354 5.3744 90.6100 7.8841 55.3356 14.3846 16.3263 19.0492 91.9310 111.5116 21.5494 19.1283 324.9998 11.4021 36.3955 0.8088 21.6849 14.4343 1.6118 4.2927 3.4740 157.6221 10.7193 5.4029 13.0994 6.3918 46.3138 5.6647 181.4866 1146.9774 545.1623 58.5858 59.6097 36.7648 21.8476 32.1028 25.1095 65.8756 15.1037 14.9442 64.7143 52.4260 52.4758 44.3083 33.0121 18.8038 2.7997 8.8756 186.4320 190.0425 0.01 0.02 -0.09 0.00 -0.01 0.16 0.04 -0.07 -0.10 -0.05 0.07 -0.15 -0.03 -0.03 0.01 0.01 0.02 -0.11 -0.00 -0.00 -0.06 -0.03 -0.03 0.03 0.02 0.02 0.13 0.00 0.01 -0.06 -0.10 -0.11 0.04 0.09 0.10 0.11 -0.02 -0.01 0.22 -0.01 -0.00 -0.06 -0.00 -0.00 -0.07 -0.01 -0.00 -0.07 -0.01 -0.01 -0.03 -0.01 -0.01 -0.01 -0.01 -0.01 -0.04 -0.01 0.00 -0.11 -0.02 -0.03 0.05 0.10 0.07 0.18 0.02 0.02 0.14 -0.10 -0.11 0.06 -0.13 -0.14 0.10 -0.13 -0.14 -0.03 0.09 0.09 0.09 0.12 0.13 0.17 0.12 0.12 0.05 -0.07 -0.06 0.24 -0.03 -0.01 0.21 0.01 0.03 0.28 0.03 0.04 -0.17 -0.01 -0.01 -0.02 -0.01 -0.01 -0.03 0.00 0.01 0.00 -0.07 -0.10 0.04 0.04 -0.06 -0.12 0.11 0.08 0.27 0.15 0.10 0.17 0.14 0.09 0.11 0.02 -0.01 0.07 0.01 0.01 0.10 -0.05 0.07 0.10 -0.03 -0.12 0.14 -0.01 0.00 -0.02 0.01 -0.02 0.01 0.02 -0.02 -0.12 -0.01 0.01 0.00 -0.02 0.00 -0.02 0.01 -0.00 0.03 -0.01 0.06 0.01 -0.02 -0.04 -0.02 -0.03 0.02 -0.06 -0.00 -0.01 -0.02 0.00 -0.02 -0.05 -0.01 -0.03 -0.01 -0.01 -0.04 -0.05 0.01 -0.03 -0.12 0.02 -0.02 -0.15 -0.03 -0.04 0.08 0.01 -0.05 -0.13 0.12 0.23 0.14 -0.01 0.01 -0.00 -0.00 0.07 0.02 -0.02 0.08 -0.02 0.00 0.07 0.02 -0.03 -0.05 -0.04 -0.03 -0.04 -0.04 -0.01 -0.05 -0.00 -0.03 0.06 -0.05 -0.04 0.02 -0.08 -0.04 0.02 -0.07 0.02 -0.03 0.02 -0.02 -0.04 -0.02 0.03 -0.02 -0.20 0.02 0.05 -0.29 -0.02 -0.26 -0.16 -0.06 0.06 0.16 0.10 0.28 0.33 0.19 0.32 0.05 0.15 0.26 0.08 0.08 0.06 -0.13 -0.03 0.07 -0.04 0.04 -0.10 -0.02 0.05 -0.04 -0.02 -0.01 -0.06 0.08 0.04 -0.03 0.00 -0.01 -0.07 0.12 0.02 -0.00 0.01 -0.05 0.09 0.00 0.05 0.01 -0.05 0.09 -0.05 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1 1 1 1 1 1 1 15.99491 15.99491 15.99491 15.99491 14.00307 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 305.13756 0.99991 0.01287 -0.00416 -0.01296 0.99969 -0.02134 0.00388 0.0214 0.99976 asymmetric 1 0.02634 0.00753 0.00652 0.54893 0.15684 0.13578 868255.7 27.47 46.98 63.26 81.81 102.23 114.32 139.35 168.83 183.03 201.03 223.82 237.07 256.41 285.97 310.12 334.28 361.85 368.97 396.45 421.05 432.27 461.98 496.57 526.10 552.14 571.30 625.56 653.58 680.84 722.81 786.64 805.82 825.60 866.02 869.03 927.04 934.26 971.97 1020.82 1064.30 1070.91 1099.74 1122.90 1180.12 1246.44 1281.38 1307.90 1342.33 1356.46 1358.47 1373.64 1400.19 1405.35 1409.11 1486.46 1530.74 1538.41 1581.77 1591.44 1612.44 1635.30 1681.89 1690.16 1713.93 1716.53 1740.62 1749.77 1773.12 1823.36 1839.79 1861.73 1886.51 1896.81 1938.17 1944.54 1962.70 1996.19 2015.90 2024.26 2039.87 2043.36 2091.92 2113.02 2123.65 2128.35 2131.92 2133.25 2133.45 2148.84 2153.14 2153.45 2155.29 2172.34 2299.54 2347.86 2405.22 2500.99 2509.81 4307.39 4323.23 4350.24 4352.89 4356.82 4370.67 4389.75 4411.28 4438.11 4441.79 4452.27 4459.74 4467.28 4487.27 4501.05 4573.20 4574.36 5176.62 5328.70 0.330701 0.352579 0.353523 0.278706 -1048.248990 -1048.227112 -1048.226167 -1048.300984 221.247 81.560 157.465 0.000 0.000 0.000 0.889 2.981 43.043 0.889 2.981 34.574 219.469 75.598 79.848 1 0.593 1.986 6.727 2 0.594 1.983 5.661 3 0.595 1.980 5.072 4 0.596 1.975 4.563 5 0.598 1.968 4.124 6 0.600 1.963 3.904 7 0.603 1.951 3.517 8 0.608 1.935 3.144 9 0.611 1.926 2.988 10 0.615 1.914 2.808 11 0.620 1.896 2.603 12 0.623 1.886 2.494 13 0.629 1.869 2.347 14 0.637 1.842 2.145 15 0.645 1.817 1.996 16 0.653 1.791 1.861 17 0.663 1.760 1.720 18 0.666 1.752 1.686 19 0.677 1.719 1.561 20 0.688 1.687 1.459 21 0.693 1.673 1.414 22 0.707 1.633 1.305 23 0.724 1.585 1.188 24 0.739 1.543 1.098 25 0.753 1.505 1.024 26 0.764 1.476 0.973 27 0.795 1.394 0.843 28 0.813 1.351 0.783 29 0.830 1.309 0.729 30 0.858 1.245 0.652 31 0.902 1.147 0.551 32 0.916 1.118 0.524 33 0.930 1.088 0.497 34 0.960 1.028 0.446 35 0.962 1.023 0.443 0.824034e+24 23.915945 55.068499 0.489980e+09 8.690178 20.009875 0.100000e+01 0.000000 0.000000 0.209506e+09 8.321197 19.160265 0.802730e+07 6.904570 15.898359 Optimization CONF22 octanol ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.6400 3.4890 -1.0565 5.9007 -124.1009 -139.6380 -132.6084 10.8111 -3.0160 -11.5065 8.0148 -7.5222 -0.4926 10.8111 -3.0160 -11.5065 -51.5059 55.6355 -1.8910 -53.8331 104.5436 53.0952 -7.5480 -16.8062 -23.5815 2.4908 -8245.5630 -1922.5776 -758.0506 63.8599 -244.6059 231.6455 -98.7410 12.2284 -13.0134 -1797.0144 -1387.2838 -466.4271 -118.3092 -1.0790 9.5060 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1048.5796907 3.56E-9 5.191E-6 0.3307011 0.352579 -1048.2271116 -1048.2261674 -1048.3009844 4.3827447,-5.4788862,1.0961415,-8.3989436,2.3305971,-8.6654676 C01 [X(C15H19N3O4)] -1.9508315 -1.1831646 0.4288298 -1.4512315 -0.7605189 -0.1124891 -0.905039 -1.5415037 -0.1827095 -0.1721897 -0.2162155 -0.5578174 -0.9466883 0.1649317 -0.1222002 0.301181 -0.8606274 0.2667072 -0.363139 0.2635556 -1.1203178 -0.8383684 0.1965436 -0.5488853 0.280895 -0.8215454 0.4034493 -0.4547505 0.2768322 -1.2980248 -0.6370931 0.1521238 -0.065396 0.0943786 -1.3190164 -0.5843034 -0.1988653 -0.4307137 -1.3208915 -1.156449 0.0255245 0.109595 0.0137295 -0.8928539 -0.0982354 0.1443009 -0.1103605 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AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;5;6;7;1;2;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nO0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.5617,2.5589,.3036;-5.5449,1.2658,-.0298;.1609,-2.5206,1.17;-.4985,-2.9315,-.9443;1.627,-.3661,-.3873;1.3899,1.7553,.3385;-1.3672,1.4601,.3213;2.9717,.2398,-.3835;3.9295,-.5211,.5817;2.7405,1.6731,.1266;3.5098,.3181,-1.8205;3.4032,-.5253,2.0235;4.2102,-1.9522,.1106;.8074,.525,.0303;-.6468,.3388,.1819;-1.2404,-.9305,.138;-2.6298,-1.0093,.1914;-3.3844,.1519,.3316;-2.6942,1.3644,.405;-.4704,-2.2131,.0306;-4.8933,.0979,.4497;-5.5484,1.3746,-1.4548;4.8664,.0474,.5594;4.5134,.7503,-1.8195;3.5464,-.6755,-2.2677;2.861,.9451,-2.4375;2.4595,-1.0734,2.0963;4.1262,-1.0134,2.6829;3.2419,.486,2.4084;4.6993,-1.982,-.8653;3.2847,-2.5318,.0469;4.8721,-2.4516,.8243;.8883,2.5743,.6588;-3.1162,-1.9776,.1348;-3.2406,2.2941,.5218;-5.2724,-.7962,-.063;-5.1667,.0157,1.506;.6514,-3.3526,1.05;-6.0885,2.2899,-1.6997;-6.0609,.5177,-1.9102;-4.5322,1.4401,-1.8614; Gaussian 16 9-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C15H19N3O4)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) 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 0 0 0 0 0 0 286.17819999999983 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;5;6;7;1;2;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nO0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.5617,2.5589,.3036;-5.5449,1.2658,-.0298;.1609,-2.5206,1.17;-.4985,-2.9315,-.9443;1.627,-.3661,-.3873;1.3899,1.7553,.3385;-1.3672,1.4601,.3213;2.9717,.2398,-.3835;3.9295,-.5211,.5817;2.7405,1.6731,.1266;3.5098,.3181,-1.8205;3.4032,-.5253,2.0235;4.2102,-1.9522,.1106;.8074,.525,.0303;-.6468,.3388,.1819;-1.2404,-.9305,.138;-2.6298,-1.0093,.1914;-3.3844,.1519,.3316;-2.6942,1.3644,.405;-.4704,-2.2131,.0306;-4.8933,.0979,.4497;-5.5484,1.3746,-1.4548;4.8664,.0474,.5594;4.5134,.7503,-1.8195;3.5464,-.6755,-2.2677;2.861,.9451,-2.4375;2.4595,-1.0734,2.0963;4.1262,-1.0134,2.6829;3.2419,.486,2.4084;4.6993,-1.982,-.8653;3.2847,-2.5318,.0469;4.8721,-2.4516,.8243;.8883,2.5743,.6588;-3.1162,-1.9776,.1348;-3.2406,2.2941,.5218;-5.2724,-.7962,-.063;-5.1667,.0157,1.506;.6514,-3.3526,1.05;-6.0885,2.2899,-1.6997;-6.0609,.5177,-1.9102;-4.5322,1.4401,-1.8614; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction CONF22 octanol 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 36 37 38 39 40 41 16 16 16 16 14 14 14 12 12 12 12 12 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 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 2 2 2 0 0 0 0 0 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 5.6000000 5.6000000 5.6000000 5.6000000 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 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 620 A 598 A 598 944 620 81 81 1853.2319417316 41 41 41 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 -0.0456818072 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 9.204028 0.000000 6.173940 6.952226 0.000000 6.941659 6.627261 2.252487 0.000000 3.574333 7.363957 3.035876 3.377761 0.000000 2.315978 6.961833 4.526065 5.213217 2.254628 0.000000 5.049876 4.197013 4.347600 4.652162 3.578013 2.772853 0.000000 2.489613 8.585545 4.234868 4.734366 1.474938 2.306558 4.561997 0.000000 3.114321 9.660829 4.306536 5.267382 2.502851 3.419163 5.661040 1.558148 0.000000 1.220746 8.296973 5.032938 5.730667 2.379581 1.369652 4.117828 1.538813 2.536761 0.000000 3.087994 9.278686 5.311939 5.233950 2.463190 3.349819 5.447634 1.536472 2.578929 2.493854 0.000000 3.534881 9.353736 3.901526 5.460777 2.998629 3.477556 5.440139 2.562223 1.534867 2.978249 3.936870 0.000000 4.561611 10.273189 4.223988 4.923737 3.071906 4.663916 6.541833 2.565757 1.532628 3.911950 3.061703 2.519281 0.000000 3.434814 6.395646 3.315498 3.821266 1.280677 1.395744 2.384904 2.221932 3.338551 2.250494 3.281997 3.437166 4.209790 0.000000 4.759740 4.989539 3.131369 3.462019 2.447718 2.485774 1.339964 3.663816 4.673545 3.641105 4.613901 4.532172 5.370763 1.473885 0.000000 5.938342 4.835324 2.357455 2.392870 2.969308 3.764621 2.400959 4.402740 5.205073 4.756807 5.287704 5.028183 5.545672 2.514656 1.401978 0.000000 7.146971 3.704401 3.321183 3.086683 4.343877 4.880823 2.776490 5.767866 6.589020 6.003345 6.595850 6.323578 6.905207 3.767501 2.397858 1.392631 0.000000 7.351381 2.457448 4.518318 4.411841 5.089176 5.036351 2.404320 6.396868 7.349071 6.314368 7.224272 7.027979 7.883843 4.219133 2.748046 2.409519 1.391919 0.000000 6.369708 2.885401 4.881677 5.009692 4.721795 4.103278 1.333112 5.830033 6.889093 5.450615 6.673672 6.585459 7.665371 3.620237 2.300716 2.729721 2.384145 1.397121 0.000000 6.253279 6.152821 1.338440 1.211323 2.825747 4.393531 3.792199 4.246899 4.746061 5.041960 5.067074 4.671660 4.688518 3.021466 2.562463 1.499838 2.477553 3.765042 4.228948 0.000000 8.807129 1.420708 5.737705 5.516815 6.590205 6.499097 3.782336 7.910357 8.845498 7.801404 8.707216 8.467423 9.337700 5.732046 4.261757 3.807663 2.532967 1.514490 2.538185 5.007867 0.000000 9.353524 1.429192 7.393162 6.656203 7.460310 7.176410 4.543647 8.661884 9.877816 8.443744 9.126976 9.789715 10.428264 6.582028 5.270386 5.138932 4.112272 3.060861 3.406693 6.392486 2.384540 0.000000 2.841725 10.498933 5.395267 6.317953 3.400109 3.879676 6.396065 2.125038 1.096114 2.710992 2.752734 2.147674 2.151876 4.121138 5.533818 6.198990 7.579263 8.254628 7.676001 5.819812 9.760483 10.690487 0.000000 2.946895 10.229285 6.211294 6.280164 3.410094 3.927249 6.298206 2.167823 2.779087 2.789617 1.092647 4.198637 3.334848 4.148116 5.550014 6.305809 7.626607 8.207336 7.567992 6.086219 9.698495 10.087695 2.505631 0.000000 4.131930 9.561880 5.165614 4.816853 2.704752 4.165532 5.950359 2.172149 2.879124 3.449356 1.090177 4.296162 2.779697 3.771460 4.961116 5.363405 6.656161 7.448315 7.088707 4.876530 8.900081 9.358379 3.202692 1.780107 0.000000 3.257113 8.749807 5.684690 5.342646 2.728615 3.244499 5.074756 2.174561 3.522362 2.668194 1.093119 4.728260 4.087537 3.237835 4.419669 5.193499 6.393710 6.877632 6.254230 5.211835 8.317607 8.477464 3.716071 1.774888 1.767805 0.000000 4.197922 8.606020 2.869826 4.631099 2.713218 3.497948 4.920662 2.852433 2.181733 3.391468 4.287304 1.093730 2.789327 3.090798 3.912658 4.188723 5.434532 6.226353 5.946805 3.761664 7.625484 9.095604 3.067792 4.783120 4.514854 4.979070 0.000000 4.329060 10.299707 4.503780 6.182470 4.011323 4.544099 6.470858 3.507966 2.167037 3.958719 4.736370 1.093529 2.739591 4.518570 5.555642 5.940079 7.200784 7.955877 7.573663 5.440805 9.358112 10.789840 2.486402 4.851012 4.995817 5.626260 1.767911 0.000000 2.971434 9.152073 4.479425 6.075289 3.339048 3.053712 5.152448 2.815646 2.196298 2.620460 4.240672 1.093969 3.487462 3.403470 4.483369 5.220365 6.451908 6.952131 6.326278 5.169046 8.376666 9.642735 2.500013 4.422858 4.827718 4.882436 1.772337 1.762212 0.000000 4.824934 10.779184 5.002960 5.284384 3.504078 5.135051 7.075168 2.855358 2.195590 4.263838 2.759974 3.485277 1.092011 4.715291 5.921501 6.114981 7.468547 8.445889 8.214386 5.251822 9.903229 10.799515 2.485168 2.900102 2.236643 3.797258 3.822742 3.722427 4.351074 0.000000 5.104652 9.611968 3.319566 3.931217 2.761615 4.696202 6.135972 2.822211 2.178198 4.240682 3.414588 2.819045 1.093823 3.934592 4.869873 4.800985 6.109064 7.194491 7.145342 3.768610 8.599869 9.774371 3.068622 3.970544 2.978463 4.294229 2.647233 3.156306 3.832120 1.770728 0.000000 5.205114 11.093360 4.724314 5.674586 4.043224 5.482655 7.381218 3.509102 2.161973 4.695021 4.064720 2.703016 1.094010 5.100217 6.217524 6.336238 7.665474 8.671276 8.484476 5.406353 10.099682 11.332273 2.512975 4.167858 3.804246 5.120723 3.055752 2.465569 3.714285 1.762198 1.769361 0.000000 2.696958 6.600971 5.171971 5.899784 3.207220 1.012440 2.538196 3.298054 4.340130 2.127522 4.255624 4.218386 5.641448 2.145145 2.753446 4.133608 5.043581 4.922512 3.789777 5.015951 6.293149 6.880236 4.713904 4.755037 5.117755 4.016575 4.223938 5.239536 3.600231 6.132457 5.673604 6.415459 0.000000 8.074791 4.055283 3.479372 2.987799 5.036615 5.854961 3.861547 6.499881 7.208506 6.901373 7.279955 6.941046 7.326483 4.654882 3.386116 2.148206 1.085088 2.155352 3.379372 2.658326 2.750443 4.436166 8.246357 8.334928 7.201232 7.133400 5.979412 7.737861 7.187677 7.879240 6.425445 8.031969 6.085260 0.000000 6.810981 2.582910 5.930619 6.080755 5.621116 4.665360 2.060490 6.605531 7.703208 6.026302 7.413492 7.371832 8.585769 4.444964 3.265917 3.813901 3.375519 2.155351 1.084642 5.313169 2.749516 3.174619 8.412668 8.245562 7.916027 6.914222 6.805218 8.359405 6.989355 9.124219 8.129841 9.403663 4.140683 4.290943 0.000000 9.456857 2.080124 5.832270 5.303497 6.920423 7.145438 4.526517 8.315169 9.228553 8.386936 9.025432 8.927056 9.554413 6.222358 4.769085 4.039197 2.663342 2.149200 3.396226 5.007595 1.098084 2.593337 10.192857 10.061725 9.091036 8.649975 8.032570 9.793920 8.957907 10.073988 8.732052 10.316904 7.059415 2.466619 3.744262 0.000000 9.170494 2.016010 5.910130 6.040075 7.062909 6.883136 4.233916 8.357887 9.158757 8.195958 9.297269 8.602482 9.682269 6.174658 4.720874 4.264063 3.035523 2.138747 3.023960 5.403684 1.094240 3.280033 10.077681 10.261674 9.520322 8.992107 7.726169 9.423464 8.469876 10.341758 8.946781 10.359976 6.627723 3.171438 3.141505 1.769779 0.000000 6.631154 7.803191 0.973172 2.340200 3.454925 5.209771 5.269470 4.510437 4.356862 5.520358 5.466633 4.063652 3.938072 4.012395 4.008181 3.205842 4.122475 5.393112 5.818862 1.896335 6.558222 8.188870 5.437495 6.323179 5.153114 5.959434 3.091660 4.495810 4.825948 4.683213 2.934999 4.321655 5.944530 4.113750 6.878332 6.547189 6.738225 0.000000 9.859637 2.033003 8.392426 7.686570 8.264794 7.769623 5.202361 9.382113 10.652111 9.037078 9.799576 10.577335 11.284392 7.325398 6.079424 6.103448 5.140402 4.001182 4.099753 7.405045 3.294447 1.090698 11.408033 10.713766 10.096967 9.079993 9.939383 11.595677 10.353104 11.632846 10.684431 12.206062 7.370166 5.514722 3.611870 3.587325 4.037134 9.210086 0.000000 10.082795 2.088568 7.578327 6.615989 7.887030 7.880580 5.282010 9.165019 10.348789 9.107698 9.573285 10.302005 10.755501 7.137176 5.807038 5.434096 4.303613 3.510466 4.172821 6.517533 2.666210 1.097449 11.212809 10.577242 9.687763 8.947679 9.548947 11.279131 10.256384 11.096087 10.023499 11.654415 7.689054 4.368094 4.126077 2.400066 3.566864 8.294428 1.784944 0.000000 8.452835 2.100171 6.848524 6.018578 6.585712 6.325379 3.844761 7.741729 9.023048 7.543199 8.120068 9.051256 9.582627 5.738208 4.525929 4.522462 3.719181 2.790313 2.919007 5.781312 2.696797 1.096440 9.804793 9.071940 8.360940 7.432102 8.418169 10.081569 8.920613 9.895651 8.973373 10.526115 6.084386 4.203616 2.842003 2.963573 3.710865 7.636467 1.780587 1.786102 0.000000 C15H19N3O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286.17819999999983 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;5;6;7;1;2;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nO0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.3453,-2.8541,-.2871;-5.6302,-.817,-.2182;.416,2.5456,-.9036;-.3034,2.8589,1.2078;1.6276,.1682,.5443;1.2506,-1.8679,-.3475;-1.4708,-1.3409,-.4173;2.9168,-.5483,.5483;3.9769,.1954,-.3184;2.5924,-1.9165,-.0768;3.3804,-.7746,1.9955;3.5192,.3475,-1.7755;4.3523,1.56,.2696;.7576,-.6177,.029;-.668,-.298,-.1657;-1.1569,1.0109,-.0501;-2.5312,1.2114,-.1524;-3.3713,.1317,-.4092;-2.7803,-1.1268,-.546;-.2899,2.2122,.1837;-4.8637,.3224,-.5824;-5.7077,-1.0268,1.1934;4.862,-.451,-.3018;4.3441,-1.2896,2.0018;3.4779,.1777,2.5171;2.6548,-1.3866,2.5375;2.628,.9778,-1.8442;4.3092,.8181,-2.3672;3.2932,-.6162,-2.2413;4.797,1.4781,1.2636;3.4755,2.2102,.34;5.0848,2.0509,-.3779;.6987,-2.6163,-.748;-2.9385,2.2111,-.0426;-3.3952,-1.9958,-.7538;-5.1912,1.2065,-.0195;-5.0808,.5028,-1.6396;.9671,3.322,-.7021;-6.3318,-1.908,1.3473;-6.1685,-.1641,1.6912;-4.72,-1.2075,1.6338; 0.5489304 0.1568390 0.1357768 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= 598 RedAO= T EigKep= 1.45D-06 NBF= 598 NBsUse= 596 1.00D-06 EigRej= 4.48D-07 NBFU= 596 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= 617 617 617 617 617 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1048.57969066392 -1048.57969066 1 1.044260702950e+03 -6.153342951902e+03 2.207311529774e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414796934 LenY= 1414411914 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. PT714.700S Mon Sep 9 12:35:08 2024 -19.18337 -19.13820 -19.13396 -19.11760 -14.36444 -14.33685 -14.31029 -10.33182 -10.29033 -10.26673 -10.24545 -10.23012 -10.22296 -10.22111 -10.22050 -10.20982 -10.20891 -10.20658 -10.18064 -10.16362 -10.15204 -10.15187 -1.12801 -1.06876 -1.04484 -1.04045 -1.01090 -0.97067 -0.89338 -0.84097 -0.82629 -0.80082 -0.75481 -0.73203 -0.70505 -0.68707 -0.67640 -0.65532 -0.64524 -0.62398 -0.61093 -0.60172 -0.56675 -0.54909 -0.53219 -0.51679 -0.50921 -0.50401 -0.48773 -0.48713 -0.47840 -0.47343 -0.45633 -0.45475 -0.44757 -0.44276 -0.43089 -0.42612 -0.42541 -0.41621 -0.40688 -0.39981 -0.39101 -0.38765 -0.38510 -0.38167 -0.37362 -0.36196 -0.34550 -0.34100 -0.33770 -0.33309 -0.33089 -0.32511 -0.31533 -0.30267 -0.28825 -0.28416 -0.27341 -0.26452 -0.25769 -0.07522 -0.05494 -0.01803 -0.00768 0.00127 0.01206 0.01430 0.02203 0.02603 0.02666 0.03007 0.03911 0.04165 0.04474 0.04824 0.04894 0.05442 0.05592 0.06184 0.06708 0.07140 0.07553 0.08281 0.08457 0.08567 0.08797 0.09089 0.09390 0.09751 0.10387 0.10829 0.11256 0.11414 0.11695 0.12132 0.12340 0.12386 0.13041 0.13095 0.13560 0.14187 0.14690 0.14813 0.15648 0.15740 0.15890 0.16100 0.16374 0.16781 0.17182 0.17363 0.17451 0.17826 0.18511 0.18728 0.18976 0.19330 0.19556 0.20017 0.20439 0.20560 0.20694 0.21064 0.21568 0.21720 0.21874 0.22116 0.22152 0.22606 0.22774 0.23342 0.23543 0.23934 0.24001 0.24465 0.24568 0.24951 0.25175 0.25530 0.25683 0.26226 0.26567 0.27239 0.27386 0.27452 0.27664 0.28197 0.28540 0.28733 0.29029 0.29214 0.29545 0.30015 0.30277 0.30400 0.30617 0.30955 0.31366 0.31874 0.32116 0.32562 0.32721 0.33044 0.33389 0.33555 0.34422 0.34684 0.35102 0.35536 0.35838 0.36272 0.36434 0.36745 0.37341 0.37557 0.38201 0.39125 0.39507 0.40043 0.41059 0.41623 0.42048 0.43062 0.43125 0.43718 0.44681 0.44807 0.45136 0.46671 0.47098 0.47451 0.48195 0.48653 0.49334 0.49830 0.51341 0.51566 0.52581 0.52726 0.54037 0.54621 0.55057 0.55568 0.55825 0.56544 0.57026 0.57597 0.58166 0.58855 0.60190 0.60563 0.61143 0.61554 0.62885 0.63518 0.63775 0.64254 0.65360 0.65620 0.66149 0.66318 0.66542 0.67069 0.67643 0.68415 0.68598 0.68883 0.69293 0.69801 0.70686 0.71032 0.71701 0.71895 0.72665 0.73261 0.73525 0.73807 0.74706 0.75973 0.76308 0.76626 0.77339 0.77870 0.78176 0.78445 0.79765 0.79947 0.80485 0.81000 0.82810 0.83994 0.85326 0.85755 0.86243 0.87433 0.88950 0.89671 0.90456 0.92123 0.92832 0.93726 0.94256 0.95040 0.95556 0.96273 0.96751 0.97806 0.99149 0.99430 0.99667 1.00745 1.01615 1.02429 1.03637 1.04295 1.05206 1.06074 1.08528 1.08589 1.09614 1.10388 1.11756 1.13451 1.13528 1.15177 1.15619 1.16909 1.17645 1.18297 1.19346 1.20681 1.21031 1.21840 1.23086 1.23496 1.24685 1.25315 1.26042 1.26658 1.27280 1.27561 1.29331 1.30218 1.31310 1.32106 1.33530 1.34298 1.35174 1.36097 1.36630 1.38916 1.41399 1.41830 1.43445 1.45674 1.45781 1.46821 1.47513 1.48689 1.49166 1.49355 1.50602 1.51656 1.52866 1.53584 1.54200 1.55060 1.55644 1.56135 1.56716 1.56920 1.58070 1.58730 1.58897 1.59079 1.60253 1.60368 1.61347 1.61821 1.62187 1.63358 1.64151 1.64993 1.66015 1.66296 1.67723 1.67728 1.68367 1.68617 1.69839 1.70234 1.70907 1.71237 1.72372 1.72989 1.75071 1.75186 1.76504 1.77322 1.77982 1.78825 1.79975 1.81198 1.82139 1.82497 1.82732 1.83777 1.84208 1.85608 1.86827 1.87859 1.88836 1.90510 1.90931 1.92557 1.93441 1.93637 1.96106 1.96930 1.97575 1.98341 1.99227 2.01628 2.02399 2.02536 2.05212 2.06562 2.07601 2.08617 2.09356 2.10799 2.11385 2.12298 2.13145 2.14871 2.15957 2.16554 2.18078 2.19343 2.20659 2.21830 2.23113 2.23966 2.24677 2.26552 2.29286 2.30201 2.31929 2.33582 2.36412 2.36926 2.39316 2.40384 2.41663 2.42710 2.43414 2.44705 2.47341 2.48838 2.49495 2.50943 2.51230 2.51694 2.51810 2.52768 2.53007 2.53591 2.54532 2.55962 2.56273 2.57099 2.58635 2.59062 2.59924 2.61502 2.62484 2.64383 2.65241 2.65555 2.66581 2.67283 2.69378 2.71327 2.71645 2.72096 2.72943 2.73802 2.74992 2.76175 2.78764 2.79040 2.79463 2.80487 2.82743 2.83183 2.84436 2.84765 2.85108 2.86866 2.87875 2.89063 2.89793 2.90120 2.91247 2.91938 2.92369 2.93942 2.95463 2.95896 2.97638 2.98505 2.99370 3.00020 3.01094 3.02193 3.03974 3.04853 3.05711 3.06958 3.07250 3.10421 3.12876 3.15590 3.16343 3.18490 3.20671 3.22296 3.23433 3.24416 3.25896 3.27399 3.30009 3.33642 3.34923 3.35655 3.37028 3.38570 3.42740 3.48768 3.49447 3.52811 3.57491 3.58823 3.60208 3.65337 3.66315 3.72950 3.77617 3.78316 3.79569 3.79963 3.80566 3.81317 3.81923 3.82838 3.83223 3.84036 3.85693 3.86531 3.91948 3.94564 3.96642 3.98282 4.02287 4.03148 4.05354 4.07111 4.09595 4.14871 4.19480 4.25826 4.29362 4.30431 4.34476 4.44261 4.47158 4.61514 4.87543 4.92710 5.06914 5.09095 5.10575 5.11898 5.16966 5.17977 5.27242 5.27936 5.36375 5.41857 5.60492 5.66214 5.80862 5.86232 23.65051 23.79214 23.81477 23.84111 23.85626 23.89720 23.91426 23.92101 23.93953 23.97971 23.99308 24.00006 24.02895 24.05156 24.11853 35.57933 35.68063 35.76272 49.88842 49.90250 49.98972 50.05431 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O O N N N C C C C C 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 -0.464151 -0.237172 -0.104533 -0.299633 0.183162 -0.277999 0.007017 0.490779 0.014365 -0.001308 -0.376972 -0.462782 -0.686928 -0.346677 -0.565918 0.083100 0.535069 0.283062 -0.290911 -0.524862 -0.169343 -0.315555 0.171459 0.181580 0.177016 0.171776 0.151992 0.157124 0.150038 0.156652 0.157909 0.154526 0.372752 0.176723 0.173807 0.169306 0.209862 0.312743 0.170137 0.153815 0.158973 -0.00000 -4.6400 3.4890 -1.0565 5.9008 -124.1009 -139.6380 -132.6084 10.8111 -3.0160 -11.5065 8.0149 -7.5222 -0.4926 10.8111 -3.0160 -11.5065 -51.5059 55.6355 -1.8910 -53.8331 104.5436 53.0952 -7.5480 -16.8062 -23.5815 2.4908 -8245.5630 -1922.5775 -758.0505 63.8598 -244.6059 231.6454 -98.7410 12.2284 -13.0134 -1797.0144 -1387.2838 -466.4271 -118.3092 -1.0790 9.5060 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS15 ALCAMI 2024-09-09T00:00:00.000 0 Wavefunction CONF22 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1048.5796907 RMSD=5.734e-09 Dipole=-1.9508323,-1.1831674,0.4288292 Quadrupole=4.3827584,-5.4788946,1.0961362,-8.3989359,2.3305977,-8.6654682 PG=C01 [X(C15H19N3O4)] 0 3.561693775 2.5588987372 0.3035814344 0 -5.544942143 1.2657622455 -0.0297551932 0 0.1609454172 -2.5206443604 1.1700024489 0 -0.4984518561 -2.9315255533 -0.9442518386 0 1.6270220076 -0.3661006406 -0.3872727477 0 1.3898855191 1.755292779 0.3385386151 0 -1.3671556327 1.4600919578 0.3213170029 0 2.9717434391 0.2398302933 -0.3834786948 0 3.9294919435 -0.5210978601 0.5816805154 0 2.7405493128 1.6731024031 0.1266450379 0 3.5098417656 0.3180867812 -1.8205142179 0 3.4031720902 -0.525286971 2.0234799262 0 4.210217147 -1.9522490281 0.1105668783 0 0.807370728 0.5249503321 0.0302595546 0 -0.6468295842 0.3388415408 0.1819187447 0 -1.2404481256 -0.9304994902 0.1379516685 0 -2.6298209172 -1.0092609296 0.1914307558 0 -3.3844221524 0.1519310566 0.3316064526 0 -2.6941928293 1.3644246653 0.4050252921 0 -0.4703576662 -2.2130541256 0.0305876978 0 -4.893335448 0.0978698218 0.4496682081 0 -5.548403225 1.3745594659 -1.4547957214 0 4.8663999506 0.0473853571 0.5594052814 0 4.5133516303 0.7503415968 -1.819543008 0 3.5464184606 -0.6754946411 -2.2676650727 0 2.860954281 0.9451324846 -2.4374964701 0 2.4595291427 -1.0734471065 2.0963024682 0 4.1262105485 -1.0133587425 2.6828783095 0 3.2418649327 0.4859607829 2.4083518333 0 4.6993185726 -1.9819641197 -0.8653347139 0 3.2847159108 -2.5317638877 0.0468588496 0 4.8720893111 -2.4515799424 0.8243257683 0 0.8882766258 2.5743486862 0.6588037011 0 -3.116181996 -1.9775925699 0.1348410231 0 -3.2406367452 2.2940537397 0.5218051724 0 -5.2724072726 -0.7961639017 -0.0629693118 0 -5.1666726245 0.0157335571 1.5060305361 0 0.6514260732 -3.3525650426 1.049999973 0 -6.0885391656 2.2899299484 -1.6996900092 0 -6.0609416981 0.5176618765 -1.9102351384 0 -4.5322348668 1.4400642219 -1.8613558674 Gaussian 16 9-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C15H19N3O4)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) 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 0 0 0 0 0 0 286.17819999999983 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;5;6;7;1;2;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nO0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.5617,2.5589,.3036;-5.5449,1.2658,-.0298;.1609,-2.5206,1.17;-.4985,-2.9315,-.9443;1.627,-.3661,-.3873;1.3899,1.7553,.3385;-1.3672,1.4601,.3213;2.9717,.2398,-.3835;3.9295,-.5211,.5817;2.7405,1.6731,.1266;3.5098,.3181,-1.8205;3.4032,-.5253,2.0235;4.2102,-1.9522,.1106;.8074,.525,.0303;-.6468,.3388,.1819;-1.2404,-.9305,.138;-2.6298,-1.0093,.1914;-3.3844,.1519,.3316;-2.6942,1.3644,.405;-.4704,-2.2131,.0306;-4.8933,.0979,.4497;-5.5484,1.3746,-1.4548;4.8664,.0474,.5594;4.5134,.7503,-1.8195;3.5464,-.6755,-2.2677;2.861,.9451,-2.4375;2.4595,-1.0734,2.0963;4.1262,-1.0134,2.6829;3.2419,.486,2.4084;4.6993,-1.982,-.8653;3.2847,-2.5318,.0469;4.8721,-2.4516,.8243;.8883,2.5743,.6588;-3.1162,-1.9776,.1348;-3.2406,2.2941,.5218;-5.2724,-.7962,-.063;-5.1667,.0157,1.506;.6514,-3.3526,1.05;-6.0885,2.2899,-1.6997;-6.0609,.5177,-1.9102;-4.5322,1.4401,-1.8614; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 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 CONF22 octanol 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 36 37 38 39 40 41 16 16 16 16 14 14 14 12 12 12 12 12 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 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 2 2 2 0 0 0 0 0 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 5.6000000 5.6000000 5.6000000 5.6000000 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 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 620 A 598 A 598 944 620 81 81 1853.2319417316 41 41 41 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 -0.0456818072 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 9.204028 0.000000 6.173940 6.952226 0.000000 6.941659 6.627261 2.252487 0.000000 3.574333 7.363957 3.035876 3.377761 0.000000 2.315978 6.961833 4.526065 5.213217 2.254628 0.000000 5.049876 4.197013 4.347600 4.652162 3.578013 2.772853 0.000000 2.489613 8.585545 4.234868 4.734366 1.474938 2.306558 4.561997 0.000000 3.114321 9.660829 4.306536 5.267382 2.502851 3.419163 5.661040 1.558148 0.000000 1.220746 8.296973 5.032938 5.730667 2.379581 1.369652 4.117828 1.538813 2.536761 0.000000 3.087994 9.278686 5.311939 5.233950 2.463190 3.349819 5.447634 1.536472 2.578929 2.493854 0.000000 3.534881 9.353736 3.901526 5.460777 2.998629 3.477556 5.440139 2.562223 1.534867 2.978249 3.936870 0.000000 4.561611 10.273189 4.223988 4.923737 3.071906 4.663916 6.541833 2.565757 1.532628 3.911950 3.061703 2.519281 0.000000 3.434814 6.395646 3.315498 3.821266 1.280677 1.395744 2.384904 2.221932 3.338551 2.250494 3.281997 3.437166 4.209790 0.000000 4.759740 4.989539 3.131369 3.462019 2.447718 2.485774 1.339964 3.663816 4.673545 3.641105 4.613901 4.532172 5.370763 1.473885 0.000000 5.938342 4.835324 2.357455 2.392870 2.969308 3.764621 2.400959 4.402740 5.205073 4.756807 5.287704 5.028183 5.545672 2.514656 1.401978 0.000000 7.146971 3.704401 3.321183 3.086683 4.343877 4.880823 2.776490 5.767866 6.589020 6.003345 6.595850 6.323578 6.905207 3.767501 2.397858 1.392631 0.000000 7.351381 2.457448 4.518318 4.411841 5.089176 5.036351 2.404320 6.396868 7.349071 6.314368 7.224272 7.027979 7.883843 4.219133 2.748046 2.409519 1.391919 0.000000 6.369708 2.885401 4.881677 5.009692 4.721795 4.103278 1.333112 5.830033 6.889093 5.450615 6.673672 6.585459 7.665371 3.620237 2.300716 2.729721 2.384145 1.397121 0.000000 6.253279 6.152821 1.338440 1.211323 2.825747 4.393531 3.792199 4.246899 4.746061 5.041960 5.067074 4.671660 4.688518 3.021466 2.562463 1.499838 2.477553 3.765042 4.228948 0.000000 8.807129 1.420708 5.737705 5.516815 6.590205 6.499097 3.782336 7.910357 8.845498 7.801404 8.707216 8.467423 9.337700 5.732046 4.261757 3.807663 2.532967 1.514490 2.538185 5.007867 0.000000 9.353524 1.429192 7.393162 6.656203 7.460310 7.176410 4.543647 8.661884 9.877816 8.443744 9.126976 9.789715 10.428264 6.582028 5.270386 5.138932 4.112272 3.060861 3.406693 6.392486 2.384540 0.000000 2.841725 10.498933 5.395267 6.317953 3.400109 3.879676 6.396065 2.125038 1.096114 2.710992 2.752734 2.147674 2.151876 4.121138 5.533818 6.198990 7.579263 8.254628 7.676001 5.819812 9.760483 10.690487 0.000000 2.946895 10.229285 6.211294 6.280164 3.410094 3.927249 6.298206 2.167823 2.779087 2.789617 1.092647 4.198637 3.334848 4.148116 5.550014 6.305809 7.626607 8.207336 7.567992 6.086219 9.698495 10.087695 2.505631 0.000000 4.131930 9.561880 5.165614 4.816853 2.704752 4.165532 5.950359 2.172149 2.879124 3.449356 1.090177 4.296162 2.779697 3.771460 4.961116 5.363405 6.656161 7.448315 7.088707 4.876530 8.900081 9.358379 3.202692 1.780107 0.000000 3.257113 8.749807 5.684690 5.342646 2.728615 3.244499 5.074756 2.174561 3.522362 2.668194 1.093119 4.728260 4.087537 3.237835 4.419669 5.193499 6.393710 6.877632 6.254230 5.211835 8.317607 8.477464 3.716071 1.774888 1.767805 0.000000 4.197922 8.606020 2.869826 4.631099 2.713218 3.497948 4.920662 2.852433 2.181733 3.391468 4.287304 1.093730 2.789327 3.090798 3.912658 4.188723 5.434532 6.226353 5.946805 3.761664 7.625484 9.095604 3.067792 4.783120 4.514854 4.979070 0.000000 4.329060 10.299707 4.503780 6.182470 4.011323 4.544099 6.470858 3.507966 2.167037 3.958719 4.736370 1.093529 2.739591 4.518570 5.555642 5.940079 7.200784 7.955877 7.573663 5.440805 9.358112 10.789840 2.486402 4.851012 4.995817 5.626260 1.767911 0.000000 2.971434 9.152073 4.479425 6.075289 3.339048 3.053712 5.152448 2.815646 2.196298 2.620460 4.240672 1.093969 3.487462 3.403470 4.483369 5.220365 6.451908 6.952131 6.326278 5.169046 8.376666 9.642735 2.500013 4.422858 4.827718 4.882436 1.772337 1.762212 0.000000 4.824934 10.779184 5.002960 5.284384 3.504078 5.135051 7.075168 2.855358 2.195590 4.263838 2.759974 3.485277 1.092011 4.715291 5.921501 6.114981 7.468547 8.445889 8.214386 5.251822 9.903229 10.799515 2.485168 2.900102 2.236643 3.797258 3.822742 3.722427 4.351074 0.000000 5.104652 9.611968 3.319566 3.931217 2.761615 4.696202 6.135972 2.822211 2.178198 4.240682 3.414588 2.819045 1.093823 3.934592 4.869873 4.800985 6.109064 7.194491 7.145342 3.768610 8.599869 9.774371 3.068622 3.970544 2.978463 4.294229 2.647233 3.156306 3.832120 1.770728 0.000000 5.205114 11.093360 4.724314 5.674586 4.043224 5.482655 7.381218 3.509102 2.161973 4.695021 4.064720 2.703016 1.094010 5.100217 6.217524 6.336238 7.665474 8.671276 8.484476 5.406353 10.099682 11.332273 2.512975 4.167858 3.804246 5.120723 3.055752 2.465569 3.714285 1.762198 1.769361 0.000000 2.696958 6.600971 5.171971 5.899784 3.207220 1.012440 2.538196 3.298054 4.340130 2.127522 4.255624 4.218386 5.641448 2.145145 2.753446 4.133608 5.043581 4.922512 3.789777 5.015951 6.293149 6.880236 4.713904 4.755037 5.117755 4.016575 4.223938 5.239536 3.600231 6.132457 5.673604 6.415459 0.000000 8.074791 4.055283 3.479372 2.987799 5.036615 5.854961 3.861547 6.499881 7.208506 6.901373 7.279955 6.941046 7.326483 4.654882 3.386116 2.148206 1.085088 2.155352 3.379372 2.658326 2.750443 4.436166 8.246357 8.334928 7.201232 7.133400 5.979412 7.737861 7.187677 7.879240 6.425445 8.031969 6.085260 0.000000 6.810981 2.582910 5.930619 6.080755 5.621116 4.665360 2.060490 6.605531 7.703208 6.026302 7.413492 7.371832 8.585769 4.444964 3.265917 3.813901 3.375519 2.155351 1.084642 5.313169 2.749516 3.174619 8.412668 8.245562 7.916027 6.914222 6.805218 8.359405 6.989355 9.124219 8.129841 9.403663 4.140683 4.290943 0.000000 9.456857 2.080124 5.832270 5.303497 6.920423 7.145438 4.526517 8.315169 9.228553 8.386936 9.025432 8.927056 9.554413 6.222358 4.769085 4.039197 2.663342 2.149200 3.396226 5.007595 1.098084 2.593337 10.192857 10.061725 9.091036 8.649975 8.032570 9.793920 8.957907 10.073988 8.732052 10.316904 7.059415 2.466619 3.744262 0.000000 9.170494 2.016010 5.910130 6.040075 7.062909 6.883136 4.233916 8.357887 9.158757 8.195958 9.297269 8.602482 9.682269 6.174658 4.720874 4.264063 3.035523 2.138747 3.023960 5.403684 1.094240 3.280033 10.077681 10.261674 9.520322 8.992107 7.726169 9.423464 8.469876 10.341758 8.946781 10.359976 6.627723 3.171438 3.141505 1.769779 0.000000 6.631154 7.803191 0.973172 2.340200 3.454925 5.209771 5.269470 4.510437 4.356862 5.520358 5.466633 4.063652 3.938072 4.012395 4.008181 3.205842 4.122475 5.393112 5.818862 1.896335 6.558222 8.188870 5.437495 6.323179 5.153114 5.959434 3.091660 4.495810 4.825948 4.683213 2.934999 4.321655 5.944530 4.113750 6.878332 6.547189 6.738225 0.000000 9.859637 2.033003 8.392426 7.686570 8.264794 7.769623 5.202361 9.382113 10.652111 9.037078 9.799576 10.577335 11.284392 7.325398 6.079424 6.103448 5.140402 4.001182 4.099753 7.405045 3.294447 1.090698 11.408033 10.713766 10.096967 9.079993 9.939383 11.595677 10.353104 11.632846 10.684431 12.206062 7.370166 5.514722 3.611870 3.587325 4.037134 9.210086 0.000000 10.082795 2.088568 7.578327 6.615989 7.887030 7.880580 5.282010 9.165019 10.348789 9.107698 9.573285 10.302005 10.755501 7.137176 5.807038 5.434096 4.303613 3.510466 4.172821 6.517533 2.666210 1.097449 11.212809 10.577242 9.687763 8.947679 9.548947 11.279131 10.256384 11.096087 10.023499 11.654415 7.689054 4.368094 4.126077 2.400066 3.566864 8.294428 1.784944 0.000000 8.452835 2.100171 6.848524 6.018578 6.585712 6.325379 3.844761 7.741729 9.023048 7.543199 8.120068 9.051256 9.582627 5.738208 4.525929 4.522462 3.719181 2.790313 2.919007 5.781312 2.696797 1.096440 9.804793 9.071940 8.360940 7.432102 8.418169 10.081569 8.920613 9.895651 8.973373 10.526115 6.084386 4.203616 2.842003 2.963573 3.710865 7.636467 1.780587 1.786102 0.000000 C15H19N3O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286.17819999999983 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;5;6;7;1;2;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nO0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.3453,-2.8541,-.2871;-5.6302,-.817,-.2182;.416,2.5456,-.9036;-.3034,2.8589,1.2078;1.6276,.1682,.5443;1.2506,-1.8679,-.3475;-1.4708,-1.3409,-.4173;2.9168,-.5483,.5483;3.9769,.1954,-.3184;2.5924,-1.9165,-.0768;3.3804,-.7746,1.9955;3.5192,.3475,-1.7755;4.3523,1.56,.2696;.7576,-.6177,.029;-.668,-.298,-.1657;-1.1569,1.0109,-.0501;-2.5312,1.2114,-.1524;-3.3713,.1317,-.4092;-2.7803,-1.1268,-.546;-.2899,2.2122,.1837;-4.8637,.3224,-.5824;-5.7077,-1.0268,1.1934;4.862,-.451,-.3018;4.3441,-1.2896,2.0018;3.4779,.1777,2.5171;2.6548,-1.3866,2.5375;2.628,.9778,-1.8442;4.3092,.8181,-2.3672;3.2932,-.6162,-2.2413;4.797,1.4781,1.2636;3.4755,2.2102,.34;5.0848,2.0509,-.3779;.6987,-2.6163,-.748;-2.9385,2.2111,-.0426;-3.3952,-1.9958,-.7538;-5.1912,1.2065,-.0195;-5.0808,.5028,-1.6396;.9671,3.322,-.7021;-6.3318,-1.908,1.3473;-6.1685,-.1641,1.6912;-4.72,-1.2075,1.6338; 0.5489304 0.1568390 0.1357768 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= 598 RedAO= T EigKep= 1.45D-06 NBF= 598 NBsUse= 596 1.00D-06 EigRej= 4.48D-07 NBFU= 596 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= 617 617 617 617 617 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1048.57969066392 -1048.57969066 1 1.044260702950e+03 -6.153342951902e+03 2.207311529774e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414796934 LenY= 1414411914 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 4.2003 295.18 0.0026 0.000 80 82 0.68633 -1048.42533067 2 Singlet-A 4.4295 279.90 0.0527 0.000 77 82 0.27173 79 82 0.49571 81 82 -0.39115 3 Singlet-A 4.4969 275.71 0.1998 0.000 76 82 0.10738 77 82 0.10068 78 82 -0.10434 79 82 0.35192 81 82 0.56956 4 Singlet-A 4.7816 259.30 0.0284 0.000 76 82 -0.17325 77 82 0.16102 78 82 -0.18530 79 82 -0.12067 81 83 0.61398 5 Singlet-A 4.8871 253.70 0.0116 0.000 77 82 0.22418 77 83 0.24515 78 82 -0.24521 79 83 0.50723 81 83 -0.17709 6 Singlet-A 4.9335 251.31 0.0147 0.000 76 82 0.15054 77 82 0.43498 77 83 -0.12975 78 82 -0.18261 79 82 -0.29880 79 83 -0.30537 81 83 -0.16603 7 Singlet-A 5.0701 244.54 0.1371 0.000 77 82 0.30534 78 82 0.52448 79 83 0.17594 80 83 0.22675 8 Singlet-A 5.0952 243.34 0.0502 0.000 77 82 -0.12075 78 82 -0.17864 80 83 0.64712 9 Singlet-A 5.3469 231.88 0.1249 0.000 76 82 -0.35538 77 82 0.12632 77 83 0.46839 78 82 0.13204 79 83 -0.25399 10 Singlet-A 5.3618 231.24 0.0350 0.000 76 82 -0.34762 77 83 -0.23883 78 83 0.47326 79 83 0.16299 80 84 0.10363 81 83 -0.13916 PT30145S Mon Sep 9 13:38:14 2024 -19.18337 -19.13820 -19.13396 -19.11760 -14.36444 -14.33685 -14.31029 -10.33182 -10.29033 -10.26673 -10.24545 -10.23012 -10.22296 -10.22111 -10.22050 -10.20982 -10.20891 -10.20658 -10.18064 -10.16362 -10.15204 -10.15187 -1.12801 -1.06876 -1.04484 -1.04045 -1.01090 -0.97067 -0.89338 -0.84097 -0.82629 -0.80082 -0.75481 -0.73203 -0.70505 -0.68707 -0.67640 -0.65532 -0.64524 -0.62398 -0.61093 -0.60172 -0.56675 -0.54909 -0.53219 -0.51679 -0.50921 -0.50401 -0.48773 -0.48713 -0.47840 -0.47343 -0.45633 -0.45475 -0.44757 -0.44276 -0.43089 -0.42612 -0.42541 -0.41621 -0.40688 -0.39981 -0.39101 -0.38765 -0.38510 -0.38167 -0.37362 -0.36196 -0.34550 -0.34100 -0.33770 -0.33309 -0.33089 -0.32511 -0.31533 -0.30267 -0.28825 -0.28416 -0.27341 -0.26452 -0.25769 -0.07522 -0.05494 -0.01803 -0.00768 0.00127 0.01206 0.01430 0.02203 0.02603 0.02666 0.03007 0.03911 0.04165 0.04474 0.04824 0.04894 0.05442 0.05592 0.06184 0.06708 0.07140 0.07553 0.08281 0.08457 0.08567 0.08797 0.09089 0.09390 0.09751 0.10387 0.10829 0.11256 0.11414 0.11695 0.12132 0.12340 0.12386 0.13041 0.13095 0.13560 0.14187 0.14690 0.14813 0.15648 0.15740 0.15890 0.16100 0.16374 0.16781 0.17182 0.17363 0.17451 0.17826 0.18511 0.18728 0.18976 0.19330 0.19556 0.20017 0.20439 0.20560 0.20694 0.21064 0.21568 0.21720 0.21874 0.22116 0.22152 0.22606 0.22774 0.23342 0.23543 0.23934 0.24001 0.24465 0.24568 0.24951 0.25175 0.25530 0.25683 0.26226 0.26567 0.27239 0.27386 0.27452 0.27664 0.28197 0.28540 0.28733 0.29029 0.29214 0.29545 0.30015 0.30277 0.30400 0.30617 0.30955 0.31366 0.31874 0.32116 0.32562 0.32721 0.33044 0.33389 0.33555 0.34422 0.34684 0.35102 0.35536 0.35838 0.36272 0.36434 0.36745 0.37341 0.37557 0.38201 0.39125 0.39507 0.40043 0.41059 0.41623 0.42048 0.43062 0.43125 0.43718 0.44681 0.44807 0.45136 0.46671 0.47098 0.47451 0.48195 0.48653 0.49334 0.49830 0.51341 0.51566 0.52581 0.52726 0.54037 0.54621 0.55057 0.55568 0.55825 0.56544 0.57026 0.57597 0.58166 0.58855 0.60190 0.60563 0.61143 0.61554 0.62885 0.63518 0.63775 0.64254 0.65360 0.65620 0.66149 0.66318 0.66542 0.67069 0.67643 0.68415 0.68598 0.68883 0.69293 0.69801 0.70686 0.71032 0.71701 0.71895 0.72665 0.73261 0.73525 0.73807 0.74706 0.75973 0.76308 0.76626 0.77339 0.77870 0.78176 0.78445 0.79765 0.79947 0.80485 0.81000 0.82810 0.83994 0.85326 0.85755 0.86243 0.87433 0.88950 0.89671 0.90456 0.92123 0.92832 0.93726 0.94256 0.95040 0.95556 0.96273 0.96751 0.97806 0.99149 0.99430 0.99667 1.00745 1.01615 1.02429 1.03637 1.04295 1.05206 1.06074 1.08528 1.08589 1.09614 1.10388 1.11756 1.13451 1.13528 1.15177 1.15619 1.16909 1.17645 1.18297 1.19346 1.20681 1.21031 1.21840 1.23086 1.23496 1.24685 1.25315 1.26042 1.26658 1.27280 1.27561 1.29331 1.30218 1.31310 1.32106 1.33530 1.34298 1.35174 1.36097 1.36630 1.38916 1.41399 1.41830 1.43445 1.45674 1.45781 1.46821 1.47513 1.48689 1.49166 1.49355 1.50602 1.51656 1.52866 1.53584 1.54200 1.55060 1.55644 1.56135 1.56716 1.56920 1.58070 1.58730 1.58897 1.59079 1.60253 1.60368 1.61347 1.61821 1.62187 1.63358 1.64151 1.64993 1.66015 1.66296 1.67723 1.67728 1.68367 1.68617 1.69839 1.70234 1.70907 1.71237 1.72372 1.72989 1.75071 1.75186 1.76504 1.77322 1.77982 1.78825 1.79975 1.81198 1.82139 1.82497 1.82732 1.83777 1.84208 1.85608 1.86827 1.87859 1.88836 1.90510 1.90931 1.92557 1.93441 1.93637 1.96106 1.96930 1.97575 1.98341 1.99227 2.01628 2.02399 2.02536 2.05212 2.06562 2.07601 2.08617 2.09356 2.10799 2.11385 2.12298 2.13145 2.14871 2.15957 2.16554 2.18078 2.19343 2.20659 2.21830 2.23113 2.23966 2.24677 2.26552 2.29286 2.30201 2.31929 2.33582 2.36412 2.36926 2.39316 2.40384 2.41663 2.42710 2.43414 2.44705 2.47341 2.48838 2.49495 2.50943 2.51230 2.51694 2.51810 2.52768 2.53007 2.53591 2.54532 2.55962 2.56273 2.57099 2.58635 2.59062 2.59924 2.61502 2.62484 2.64383 2.65241 2.65555 2.66581 2.67283 2.69378 2.71327 2.71645 2.72096 2.72943 2.73802 2.74992 2.76175 2.78764 2.79040 2.79463 2.80487 2.82743 2.83183 2.84436 2.84765 2.85108 2.86866 2.87875 2.89063 2.89793 2.90120 2.91247 2.91938 2.92369 2.93942 2.95463 2.95896 2.97638 2.98505 2.99370 3.00020 3.01094 3.02193 3.03974 3.04853 3.05711 3.06958 3.07250 3.10421 3.12876 3.15590 3.16343 3.18490 3.20671 3.22296 3.23433 3.24416 3.25896 3.27399 3.30009 3.33642 3.34923 3.35655 3.37028 3.38570 3.42740 3.48768 3.49447 3.52811 3.57491 3.58823 3.60208 3.65337 3.66315 3.72950 3.77617 3.78316 3.79569 3.79963 3.80566 3.81317 3.81923 3.82838 3.83223 3.84036 3.85693 3.86531 3.91948 3.94564 3.96642 3.98282 4.02287 4.03148 4.05354 4.07111 4.09595 4.14871 4.19480 4.25826 4.29362 4.30431 4.34476 4.44261 4.47158 4.61514 4.87543 4.92710 5.06914 5.09095 5.10575 5.11898 5.16966 5.17977 5.27242 5.27936 5.36375 5.41857 5.60492 5.66214 5.80862 5.86232 23.65051 23.79214 23.81477 23.84111 23.85626 23.89720 23.91426 23.92101 23.93953 23.97971 23.99308 24.00006 24.02895 24.05156 24.11853 35.57933 35.68063 35.76272 49.88842 49.90250 49.98972 50.05431 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O O N N N C C C C C 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 -0.464151 -0.237172 -0.104533 -0.299633 0.183162 -0.277999 0.007017 0.490779 0.014365 -0.001308 -0.376972 -0.462782 -0.686928 -0.346677 -0.565918 0.083100 0.535069 0.283062 -0.290911 -0.524862 -0.169343 -0.315555 0.171459 0.181580 0.177016 0.171776 0.151992 0.157124 0.150038 0.156652 0.157909 0.154526 0.372752 0.176723 0.173807 0.169306 0.209862 0.312743 0.170137 0.153815 0.158973 -0.00000 -4.6400 3.4890 -1.0565 5.9008 -124.1009 -139.6380 -132.6084 10.8111 -3.0160 -11.5065 8.0149 -7.5222 -0.4926 10.8111 -3.0160 -11.5065 -51.5059 55.6355 -1.8910 -53.8331 104.5436 53.0952 -7.5480 -16.8062 -23.5815 2.4908 -8245.5630 -1922.5775 -758.0505 63.8598 -244.6059 231.6454 -98.7410 12.2284 -13.0134 -1797.0144 -1387.2838 -466.4271 -118.3092 -1.0790 9.5060 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS15 ALCAMI 2024-09-09T00:00:00.000 0 Electronic spectrum CONF22 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1048.5796907 RMSD=5.957e-09 PG=C01 [X(C15H19N3O4)] 0 3.561693775 2.5588987372 0.3035814344 0 -5.544942143 1.2657622455 -0.0297551932 0 0.1609454172 -2.5206443604 1.1700024489 0 -0.4984518561 -2.9315255533 -0.9442518386 0 1.6270220076 -0.3661006406 -0.3872727477 0 1.3898855191 1.755292779 0.3385386151 0 -1.3671556327 1.4600919578 0.3213170029 0 2.9717434391 0.2398302933 -0.3834786948 0 3.9294919435 -0.5210978601 0.5816805154 0 2.7405493128 1.6731024031 0.1266450379 0 3.5098417656 0.3180867812 -1.8205142179 0 3.4031720902 -0.525286971 2.0234799262 0 4.210217147 -1.9522490281 0.1105668783 0 0.807370728 0.5249503321 0.0302595546 0 -0.6468295842 0.3388415408 0.1819187447 0 -1.2404481256 -0.9304994902 0.1379516685 0 -2.6298209172 -1.0092609296 0.1914307558 0 -3.3844221524 0.1519310566 0.3316064526 0 -2.6941928293 1.3644246653 0.4050252921 0 -0.4703576662 -2.2130541256 0.0305876978 0 -4.893335448 0.0978698218 0.4496682081 0 -5.548403225 1.3745594659 -1.4547957214 0 4.8663999506 0.0473853571 0.5594052814 0 4.5133516303 0.7503415968 -1.819543008 0 3.5464184606 -0.6754946411 -2.2676650727 0 2.860954281 0.9451324846 -2.4374964701 0 2.4595291427 -1.0734471065 2.0963024682 0 4.1262105485 -1.0133587425 2.6828783095 0 3.2418649327 0.4859607829 2.4083518333 0 4.6993185726 -1.9819641197 -0.8653347139 0 3.2847159108 -2.5317638877 0.0468588496 0 4.8720893111 -2.4515799424 0.8243257683 0 0.8882766258 2.5743486862 0.6588037011 0 -3.116181996 -1.9775925699 0.1348410231 0 -3.2406367452 2.2940537397 0.5218051724 0 -5.2724072726 -0.7961639017 -0.0629693118 0 -5.1666726245 0.0157335571 1.5060305361 0 0.6514260732 -3.3525650426 1.049999973 0 -6.0885391656 2.2899299484 -1.6996900092 0 -6.0609416981 0.5176618765 -1.9102351384 0 -4.5322348668 1.4400642219 -1.8613558674 Gaussian 16 9-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C15H19N3O4)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) 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 0 0 0 0 0 0 286.17819999999983 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;5;6;7;1;2;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nO0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.5617,2.5589,.3036;-5.5449,1.2658,-.0298;.1609,-2.5206,1.17;-.4985,-2.9315,-.9443;1.627,-.3661,-.3873;1.3899,1.7553,.3385;-1.3672,1.4601,.3213;2.9717,.2398,-.3835;3.9295,-.5211,.5817;2.7405,1.6731,.1266;3.5098,.3181,-1.8205;3.4032,-.5253,2.0235;4.2102,-1.9522,.1106;.8074,.525,.0303;-.6468,.3388,.1819;-1.2404,-.9305,.138;-2.6298,-1.0093,.1914;-3.3844,.1519,.3316;-2.6942,1.3644,.405;-.4704,-2.2131,.0306;-4.8933,.0979,.4497;-5.5484,1.3746,-1.4548;4.8664,.0474,.5594;4.5134,.7503,-1.8195;3.5464,-.6755,-2.2677;2.861,.9451,-2.4375;2.4595,-1.0734,2.0963;4.1262,-1.0134,2.6829;3.2419,.486,2.4084;4.6993,-1.982,-.8653;3.2847,-2.5318,.0469;4.8721,-2.4516,.8243;.8883,2.5743,.6588;-3.1162,-1.9776,.1348;-3.2406,2.2941,.5218;-5.2724,-.7962,-.063;-5.1667,.0157,1.506;.6514,-3.3526,1.05;-6.0885,2.2899,-1.6997;-6.0609,.5177,-1.9102;-4.5322,1.4401,-1.8614; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 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=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point CONF22 octanol 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 36 37 38 39 40 41 16 16 16 16 14 14 14 12 12 12 12 12 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 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 2 2 2 0 0 0 0 0 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 5.6000000 5.6000000 5.6000000 5.6000000 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 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 1161 A 1029 A 1029 1485 1161 81 81 1853.2319417316 41 41 41 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 -0.0456818072 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 9.204028 0.000000 6.173940 6.952226 0.000000 6.941659 6.627261 2.252487 0.000000 3.574333 7.363957 3.035876 3.377761 0.000000 2.315978 6.961833 4.526065 5.213217 2.254628 0.000000 5.049876 4.197013 4.347600 4.652162 3.578013 2.772853 0.000000 2.489613 8.585545 4.234868 4.734366 1.474938 2.306558 4.561997 0.000000 3.114321 9.660829 4.306536 5.267382 2.502851 3.419163 5.661040 1.558148 0.000000 1.220746 8.296973 5.032938 5.730667 2.379581 1.369652 4.117828 1.538813 2.536761 0.000000 3.087994 9.278686 5.311939 5.233950 2.463190 3.349819 5.447634 1.536472 2.578929 2.493854 0.000000 3.534881 9.353736 3.901526 5.460777 2.998629 3.477556 5.440139 2.562223 1.534867 2.978249 3.936870 0.000000 4.561611 10.273189 4.223988 4.923737 3.071906 4.663916 6.541833 2.565757 1.532628 3.911950 3.061703 2.519281 0.000000 3.434814 6.395646 3.315498 3.821266 1.280677 1.395744 2.384904 2.221932 3.338551 2.250494 3.281997 3.437166 4.209790 0.000000 4.759740 4.989539 3.131369 3.462019 2.447718 2.485774 1.339964 3.663816 4.673545 3.641105 4.613901 4.532172 5.370763 1.473885 0.000000 5.938342 4.835324 2.357455 2.392870 2.969308 3.764621 2.400959 4.402740 5.205073 4.756807 5.287704 5.028183 5.545672 2.514656 1.401978 0.000000 7.146971 3.704401 3.321183 3.086683 4.343877 4.880823 2.776490 5.767866 6.589020 6.003345 6.595850 6.323578 6.905207 3.767501 2.397858 1.392631 0.000000 7.351381 2.457448 4.518318 4.411841 5.089176 5.036351 2.404320 6.396868 7.349071 6.314368 7.224272 7.027979 7.883843 4.219133 2.748046 2.409519 1.391919 0.000000 6.369708 2.885401 4.881677 5.009692 4.721795 4.103278 1.333112 5.830033 6.889093 5.450615 6.673672 6.585459 7.665371 3.620237 2.300716 2.729721 2.384145 1.397121 0.000000 6.253279 6.152821 1.338440 1.211323 2.825747 4.393531 3.792199 4.246899 4.746061 5.041960 5.067074 4.671660 4.688518 3.021466 2.562463 1.499838 2.477553 3.765042 4.228948 0.000000 8.807129 1.420708 5.737705 5.516815 6.590205 6.499097 3.782336 7.910357 8.845498 7.801404 8.707216 8.467423 9.337700 5.732046 4.261757 3.807663 2.532967 1.514490 2.538185 5.007867 0.000000 9.353524 1.429192 7.393162 6.656203 7.460310 7.176410 4.543647 8.661884 9.877816 8.443744 9.126976 9.789715 10.428264 6.582028 5.270386 5.138932 4.112272 3.060861 3.406693 6.392486 2.384540 0.000000 2.841725 10.498933 5.395267 6.317953 3.400109 3.879676 6.396065 2.125038 1.096114 2.710992 2.752734 2.147674 2.151876 4.121138 5.533818 6.198990 7.579263 8.254628 7.676001 5.819812 9.760483 10.690487 0.000000 2.946895 10.229285 6.211294 6.280164 3.410094 3.927249 6.298206 2.167823 2.779087 2.789617 1.092647 4.198637 3.334848 4.148116 5.550014 6.305809 7.626607 8.207336 7.567992 6.086219 9.698495 10.087695 2.505631 0.000000 4.131930 9.561880 5.165614 4.816853 2.704752 4.165532 5.950359 2.172149 2.879124 3.449356 1.090177 4.296162 2.779697 3.771460 4.961116 5.363405 6.656161 7.448315 7.088707 4.876530 8.900081 9.358379 3.202692 1.780107 0.000000 3.257113 8.749807 5.684690 5.342646 2.728615 3.244499 5.074756 2.174561 3.522362 2.668194 1.093119 4.728260 4.087537 3.237835 4.419669 5.193499 6.393710 6.877632 6.254230 5.211835 8.317607 8.477464 3.716071 1.774888 1.767805 0.000000 4.197922 8.606020 2.869826 4.631099 2.713218 3.497948 4.920662 2.852433 2.181733 3.391468 4.287304 1.093730 2.789327 3.090798 3.912658 4.188723 5.434532 6.226353 5.946805 3.761664 7.625484 9.095604 3.067792 4.783120 4.514854 4.979070 0.000000 4.329060 10.299707 4.503780 6.182470 4.011323 4.544099 6.470858 3.507966 2.167037 3.958719 4.736370 1.093529 2.739591 4.518570 5.555642 5.940079 7.200784 7.955877 7.573663 5.440805 9.358112 10.789840 2.486402 4.851012 4.995817 5.626260 1.767911 0.000000 2.971434 9.152073 4.479425 6.075289 3.339048 3.053712 5.152448 2.815646 2.196298 2.620460 4.240672 1.093969 3.487462 3.403470 4.483369 5.220365 6.451908 6.952131 6.326278 5.169046 8.376666 9.642735 2.500013 4.422858 4.827718 4.882436 1.772337 1.762212 0.000000 4.824934 10.779184 5.002960 5.284384 3.504078 5.135051 7.075168 2.855358 2.195590 4.263838 2.759974 3.485277 1.092011 4.715291 5.921501 6.114981 7.468547 8.445889 8.214386 5.251822 9.903229 10.799515 2.485168 2.900102 2.236643 3.797258 3.822742 3.722427 4.351074 0.000000 5.104652 9.611968 3.319566 3.931217 2.761615 4.696202 6.135972 2.822211 2.178198 4.240682 3.414588 2.819045 1.093823 3.934592 4.869873 4.800985 6.109064 7.194491 7.145342 3.768610 8.599869 9.774371 3.068622 3.970544 2.978463 4.294229 2.647233 3.156306 3.832120 1.770728 0.000000 5.205114 11.093360 4.724314 5.674586 4.043224 5.482655 7.381218 3.509102 2.161973 4.695021 4.064720 2.703016 1.094010 5.100217 6.217524 6.336238 7.665474 8.671276 8.484476 5.406353 10.099682 11.332273 2.512975 4.167858 3.804246 5.120723 3.055752 2.465569 3.714285 1.762198 1.769361 0.000000 2.696958 6.600971 5.171971 5.899784 3.207220 1.012440 2.538196 3.298054 4.340130 2.127522 4.255624 4.218386 5.641448 2.145145 2.753446 4.133608 5.043581 4.922512 3.789777 5.015951 6.293149 6.880236 4.713904 4.755037 5.117755 4.016575 4.223938 5.239536 3.600231 6.132457 5.673604 6.415459 0.000000 8.074791 4.055283 3.479372 2.987799 5.036615 5.854961 3.861547 6.499881 7.208506 6.901373 7.279955 6.941046 7.326483 4.654882 3.386116 2.148206 1.085088 2.155352 3.379372 2.658326 2.750443 4.436166 8.246357 8.334928 7.201232 7.133400 5.979412 7.737861 7.187677 7.879240 6.425445 8.031969 6.085260 0.000000 6.810981 2.582910 5.930619 6.080755 5.621116 4.665360 2.060490 6.605531 7.703208 6.026302 7.413492 7.371832 8.585769 4.444964 3.265917 3.813901 3.375519 2.155351 1.084642 5.313169 2.749516 3.174619 8.412668 8.245562 7.916027 6.914222 6.805218 8.359405 6.989355 9.124219 8.129841 9.403663 4.140683 4.290943 0.000000 9.456857 2.080124 5.832270 5.303497 6.920423 7.145438 4.526517 8.315169 9.228553 8.386936 9.025432 8.927056 9.554413 6.222358 4.769085 4.039197 2.663342 2.149200 3.396226 5.007595 1.098084 2.593337 10.192857 10.061725 9.091036 8.649975 8.032570 9.793920 8.957907 10.073988 8.732052 10.316904 7.059415 2.466619 3.744262 0.000000 9.170494 2.016010 5.910130 6.040075 7.062909 6.883136 4.233916 8.357887 9.158757 8.195958 9.297269 8.602482 9.682269 6.174658 4.720874 4.264063 3.035523 2.138747 3.023960 5.403684 1.094240 3.280033 10.077681 10.261674 9.520322 8.992107 7.726169 9.423464 8.469876 10.341758 8.946781 10.359976 6.627723 3.171438 3.141505 1.769779 0.000000 6.631154 7.803191 0.973172 2.340200 3.454925 5.209771 5.269470 4.510437 4.356862 5.520358 5.466633 4.063652 3.938072 4.012395 4.008181 3.205842 4.122475 5.393112 5.818862 1.896335 6.558222 8.188870 5.437495 6.323179 5.153114 5.959434 3.091660 4.495810 4.825948 4.683213 2.934999 4.321655 5.944530 4.113750 6.878332 6.547189 6.738225 0.000000 9.859637 2.033003 8.392426 7.686570 8.264794 7.769623 5.202361 9.382113 10.652111 9.037078 9.799576 10.577335 11.284392 7.325398 6.079424 6.103448 5.140402 4.001182 4.099753 7.405045 3.294447 1.090698 11.408033 10.713766 10.096967 9.079993 9.939383 11.595677 10.353104 11.632846 10.684431 12.206062 7.370166 5.514722 3.611870 3.587325 4.037134 9.210086 0.000000 10.082795 2.088568 7.578327 6.615989 7.887030 7.880580 5.282010 9.165019 10.348789 9.107698 9.573285 10.302005 10.755501 7.137176 5.807038 5.434096 4.303613 3.510466 4.172821 6.517533 2.666210 1.097449 11.212809 10.577242 9.687763 8.947679 9.548947 11.279131 10.256384 11.096087 10.023499 11.654415 7.689054 4.368094 4.126077 2.400066 3.566864 8.294428 1.784944 0.000000 8.452835 2.100171 6.848524 6.018578 6.585712 6.325379 3.844761 7.741729 9.023048 7.543199 8.120068 9.051256 9.582627 5.738208 4.525929 4.522462 3.719181 2.790313 2.919007 5.781312 2.696797 1.096440 9.804793 9.071940 8.360940 7.432102 8.418169 10.081569 8.920613 9.895651 8.973373 10.526115 6.084386 4.203616 2.842003 2.963573 3.710865 7.636467 1.780587 1.786102 0.000000 C15H19N3O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286.17819999999983 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;5;6;7;1;2;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nO0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.3453,-2.8541,-.2871;-5.6302,-.817,-.2182;.416,2.5456,-.9036;-.3034,2.8589,1.2078;1.6276,.1682,.5443;1.2506,-1.8679,-.3475;-1.4708,-1.3409,-.4173;2.9168,-.5483,.5483;3.9769,.1954,-.3184;2.5924,-1.9165,-.0768;3.3804,-.7746,1.9955;3.5192,.3475,-1.7755;4.3523,1.56,.2696;.7576,-.6177,.029;-.668,-.298,-.1657;-1.1569,1.0109,-.0501;-2.5312,1.2114,-.1524;-3.3713,.1317,-.4092;-2.7803,-1.1268,-.546;-.2899,2.2122,.1837;-4.8637,.3224,-.5824;-5.7077,-1.0268,1.1934;4.862,-.451,-.3018;4.3441,-1.2896,2.0018;3.4779,.1777,2.5171;2.6548,-1.3866,2.5375;2.628,.9778,-1.8442;4.3092,.8181,-2.3672;3.2932,-.6162,-2.2413;4.797,1.4781,1.2636;3.4755,2.2102,.34;5.0848,2.0509,-.3779;.6987,-2.6163,-.748;-2.9385,2.2111,-.0426;-3.3952,-1.9958,-.7538;-5.1912,1.2065,-.0195;-5.0808,.5028,-1.6396;.9671,3.322,-.7021;-6.3318,-1.908,1.3473;-6.1685,-.1641,1.6912;-4.72,-1.2075,1.6338; 0.5489304 0.1568390 0.1357768 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= 1029 RedAO= T EigKep= 1.38D-06 NBF= 1029 NBsUse= 1026 1.00D-06 EigRej= 8.81D-07 NBFU= 1026 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= 1143 1143 1143 1143 1143 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1048.58507723672 -1048.64882484552 -0.063747608802 -1048.64887552214 -0.000050676622 -1048.64912035657 -0.000244834429 -1048.64915258800 -0.000032231426 -1048.64915681175 -0.000004223755 -1048.64915716759 -0.000000355839 -1048.64915719448 -0.000000026891 -1048.64915719623 -0.000000001748 -1048.64915719669 -0.000000000454 -1048.64915719662 0.000000000066 -1048.64915719671 -0.000000000095 -1048.64915720 12 1.043946268311e+03 -6.153429487747e+03 2.207643033725e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1412861802 LenY= 1411512720 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. PT32088.400S Mon Sep 9 14:45:22 2024 -19.18246 -19.13825 -19.13194 -19.11611 -14.36264 -14.33520 -14.30867 -10.32827 -10.28721 -10.26428 -10.24304 -10.22801 -10.22071 -10.21918 -10.21847 -10.20785 -10.20695 -10.20468 -10.17942 -10.16208 -10.15084 -10.15062 -1.12403 -1.06489 -1.04205 -1.03663 -1.00726 -0.96736 -0.89073 -0.83845 -0.82408 -0.79890 -0.75319 -0.73013 -0.70290 -0.68565 -0.67497 -0.65375 -0.64312 -0.62219 -0.60918 -0.59940 -0.56475 -0.54697 -0.53008 -0.51470 -0.50753 -0.50221 -0.48680 -0.48585 -0.47679 -0.47203 -0.45489 -0.45332 -0.44660 -0.44176 -0.42996 -0.42457 -0.42390 -0.41485 -0.40624 -0.39841 -0.38989 -0.38670 -0.38458 -0.38084 -0.37309 -0.36102 -0.34472 -0.34032 -0.33725 -0.33273 -0.33030 -0.32393 -0.31444 -0.30173 -0.28741 -0.28329 -0.27283 -0.26352 -0.25684 -0.07458 -0.05433 -0.01661 -0.00648 0.00064 0.01111 0.01346 0.02116 0.02500 0.02624 0.02907 0.03777 0.04072 0.04376 0.04720 0.04797 0.05322 0.05485 0.06042 0.06557 0.06996 0.07385 0.08110 0.08276 0.08417 0.08663 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0.50717 0.50901 0.51630 0.51876 0.52727 0.53110 0.53297 0.53854 0.54446 0.55094 0.55292 0.55853 0.56119 0.56269 0.56805 0.57712 0.58044 0.58249 0.58757 0.59023 0.59272 0.59764 0.60647 0.60806 0.60953 0.61444 0.61679 0.62259 0.62688 0.62942 0.63728 0.63890 0.64153 0.64520 0.64960 0.65334 0.65549 0.66112 0.66264 0.66719 0.66854 0.67484 0.67696 0.68278 0.68724 0.69056 0.69549 0.69684 0.70152 0.70462 0.70761 0.71351 0.71767 0.72784 0.73052 0.73388 0.73589 0.74095 0.74434 0.75096 0.75191 0.75502 0.76039 0.76846 0.77227 0.77651 0.78521 0.78754 0.78833 0.79516 0.80095 0.80999 0.81665 0.81932 0.82178 0.82696 0.82796 0.83666 0.83855 0.85038 0.85303 0.85783 0.86359 0.86844 0.87169 0.87408 0.87584 0.88670 0.89518 0.89691 0.89884 0.90251 0.91125 0.92158 0.92860 0.93404 0.93626 0.94091 0.94654 0.95313 0.96540 0.96677 0.97668 0.97896 0.98037 0.99892 1.00239 1.00661 1.01159 1.02041 1.02493 1.03405 1.03476 1.03903 1.04778 1.05050 1.05780 1.06278 1.06316 1.06773 1.07261 1.07878 1.08638 1.08705 1.08996 1.10045 1.10171 1.10533 1.10897 1.11666 1.11854 1.12735 1.13329 1.13577 1.14057 1.14826 1.15064 1.15155 1.15503 1.15958 1.16515 1.16973 1.17519 1.18126 1.18379 1.18575 1.18976 1.19559 1.19857 1.20419 1.21400 1.21579 1.21858 1.22534 1.22892 1.23559 1.24127 1.24754 1.24994 1.25372 1.26172 1.26321 1.27180 1.28168 1.28598 1.29375 1.29724 1.30277 1.30764 1.31062 1.31750 1.32331 1.33222 1.33384 1.33889 1.34172 1.34805 1.35322 1.35903 1.36551 1.36956 1.37582 1.37938 1.38415 1.38687 1.39096 1.39838 1.40193 1.40867 1.41272 1.42261 1.42509 1.42922 1.43785 1.44314 1.44539 1.45404 1.45753 1.45814 1.46678 1.47042 1.47383 1.47966 1.48432 1.48640 1.49676 1.49979 1.50438 1.51137 1.51465 1.52362 1.53278 1.53595 1.53969 1.54415 1.54499 1.54703 1.56408 1.57337 1.57479 1.58214 1.58495 1.59157 1.60030 1.60201 1.60906 1.61906 1.63017 1.63967 1.64484 1.65181 1.66085 1.66507 1.66914 1.67070 1.68003 1.69936 1.70458 1.70924 1.71788 1.72366 1.74270 1.74614 1.74940 1.76560 1.77183 1.78208 1.78884 1.80051 1.80852 1.81984 1.83402 1.83712 1.84541 1.85165 1.86400 1.86556 1.87298 1.88974 1.89246 1.89983 1.90184 1.91943 1.92313 1.92688 1.93285 1.94447 1.94775 1.95844 1.96964 1.98188 1.99308 1.99905 2.00531 2.01338 2.01958 2.03043 2.04004 2.04229 2.06430 2.06808 2.07815 2.08271 2.08978 2.09066 2.10618 2.11591 2.12105 2.12560 2.13546 2.14573 2.14935 2.16379 2.16622 2.17924 2.18319 2.18860 2.20741 2.21104 2.21966 2.22193 2.23559 2.24427 2.24750 2.25852 2.27191 2.28779 2.29300 2.30753 2.31340 2.32671 2.33152 2.34889 2.36018 2.36337 2.38197 2.38781 2.40980 2.42262 2.43681 2.44320 2.45555 2.46474 2.49206 2.49650 2.51267 2.53802 2.54480 2.55713 2.56572 2.58121 2.58507 2.60310 2.62241 2.64072 2.66702 2.68939 2.70146 2.71452 2.72620 2.74800 2.74943 2.76356 2.77056 2.77747 2.79996 2.80596 2.81380 2.82297 2.83471 2.84046 2.85334 2.86763 2.86968 2.87754 2.88281 2.89019 2.90041 2.90657 2.91366 2.92152 2.92413 2.93051 2.93383 2.94474 2.95226 2.95272 2.96210 2.97034 2.97617 2.97857 2.98378 2.99461 2.99898 3.01254 3.01765 3.02481 3.03904 3.03967 3.04711 3.05421 3.06152 3.07163 3.08476 3.09295 3.09905 3.10456 3.11733 3.12651 3.13559 3.13749 3.15084 3.15488 3.15735 3.16571 3.18167 3.18496 3.19439 3.19503 3.20339 3.20488 3.22192 3.22558 3.23367 3.24309 3.24922 3.25486 3.26481 3.26884 3.27680 3.28469 3.29637 3.30606 3.30868 3.31568 3.32779 3.33316 3.33766 3.34333 3.35246 3.35861 3.36773 3.37417 3.37546 3.38503 3.40070 3.40881 3.41493 3.41997 3.42193 3.42676 3.44684 3.45285 3.45778 3.47504 3.47812 3.48764 3.49462 3.49527 3.50699 3.51461 3.52417 3.53182 3.53796 3.54611 3.56572 3.58191 3.58336 3.59062 3.60016 3.60496 3.61808 3.62436 3.63201 3.65344 3.66159 3.66975 3.67321 3.68416 3.70342 3.70644 3.71739 3.72273 3.74156 3.74571 3.75673 3.76521 3.77624 3.78018 3.78366 3.80128 3.80445 3.81569 3.83129 3.84283 3.85973 3.86128 3.86680 3.88225 3.88629 3.89321 3.90169 3.92340 3.92666 3.93903 3.95925 3.96678 3.97477 3.97836 3.98176 3.99264 4.01000 4.01582 4.02948 4.05728 4.06153 4.07199 4.09226 4.10842 4.11824 4.12880 4.13768 4.14320 4.16138 4.17274 4.17472 4.19199 4.20229 4.22041 4.22867 4.23420 4.23771 4.25502 4.27168 4.27519 4.28785 4.29371 4.29577 4.30531 4.31844 4.33173 4.34086 4.34537 4.34790 4.35221 4.37113 4.37654 4.38098 4.38571 4.39272 4.39911 4.40662 4.42080 4.43320 4.43491 4.43786 4.44607 4.45244 4.46028 4.46705 4.47702 4.48592 4.49746 4.50579 4.51400 4.53681 4.54044 4.54665 4.55023 4.56039 4.57011 4.58212 4.58917 4.59928 4.60693 4.61392 4.61729 4.62355 4.63172 4.64063 4.65580 4.67304 4.69935 4.70147 4.71125 4.71911 4.72263 4.73281 4.75601 4.76220 4.77168 4.78528 4.81760 4.83624 4.84458 4.84987 4.86417 4.87433 4.89577 4.89945 4.94939 4.96029 4.96652 4.98556 5.01354 5.02459 5.03442 5.05815 5.07237 5.08912 5.09111 5.12278 5.12804 5.13152 5.17601 5.19031 5.23422 5.24600 5.27738 5.29409 5.31335 5.35527 5.36577 5.37383 5.40398 5.42945 5.44168 5.46472 5.46836 5.47173 5.47339 5.50407 5.50718 5.51863 5.54378 5.55605 5.58029 5.61682 5.62657 5.63463 5.63846 5.65519 5.68376 5.69798 5.71134 5.73844 5.75102 5.76137 5.77126 5.79924 5.81913 5.82241 5.83283 5.83350 5.84721 5.85080 5.85893 5.86426 5.88633 5.90956 5.91844 5.93603 5.99855 6.02136 6.04402 6.07272 6.13357 6.14700 6.26660 6.29391 6.34454 6.34655 6.42673 6.47690 6.52966 6.57305 6.78828 6.86418 6.87887 6.92872 6.97433 7.07033 7.13638 7.18247 7.19278 7.20558 7.24533 7.25680 7.26553 7.27944 7.30719 7.31184 7.31776 7.32395 7.33663 7.34082 7.34626 7.35389 7.35865 7.37622 7.38180 7.39351 7.43201 7.44878 7.47086 7.47674 7.48909 7.50655 7.56394 7.58294 7.59546 7.61563 7.62730 7.64931 7.66307 7.66902 7.68499 7.70518 7.71901 7.74760 7.76996 7.79623 7.81317 7.82205 7.85403 7.92973 7.93752 7.95236 7.97405 7.99073 8.00050 8.01065 8.03784 8.07070 8.09463 8.10654 8.11385 8.14336 8.15939 8.17468 8.20209 8.20471 8.23121 8.27811 8.30443 8.32569 8.39563 8.44626 8.44722 8.52246 8.57216 8.60959 8.65719 8.76371 8.80166 8.89530 8.90518 10.38219 10.41163 10.50340 10.52332 10.57308 10.70935 10.71283 10.75820 10.88945 11.10975 11.19137 11.22099 11.33677 11.50446 11.78054 14.37041 14.39699 14.41654 14.42191 14.44694 14.46331 14.46686 14.47409 14.51247 14.55935 14.68042 14.68359 14.75799 14.83303 14.88109 14.90000 15.04717 15.05016 15.09070 15.23923 24.28549 24.31287 24.32632 24.38582 24.42375 24.44180 24.51519 24.53103 24.93508 25.06949 25.12982 25.17041 25.27163 25.40513 25.66414 36.18209 36.33142 36.43320 50.20019 50.22327 50.47626 50.48577 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O O N N N C C C C C 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 -0.931796 -0.659883 -0.541574 -0.816278 -0.731462 -0.933215 -1.087984 -0.433848 0.219284 1.347639 -0.225048 -0.478986 -0.584639 0.598385 0.093774 0.701839 -0.311224 0.810174 0.007240 0.842811 -0.042500 -0.164328 0.137212 0.172099 0.167913 0.166495 0.190330 0.149167 0.161783 0.162520 0.181461 0.154294 0.256566 0.155713 0.166955 0.147324 0.176699 0.300332 0.152561 0.149776 0.172419 -0.00000 -4.6853 3.3283 -1.1869 5.8684 -123.6076 -139.4864 -132.2343 11.0980 -2.5880 -11.3700 8.1685 -7.7103 -0.4582 11.0980 -2.5880 -11.3700 -55.7155 53.7972 -2.4491 -53.8217 101.1024 49.6966 -7.5112 -16.3002 -23.7260 1.9427 -8205.5254 -1922.0753 -758.0260 74.1556 -226.5888 229.7592 -97.7301 13.5786 -12.3593 -1792.9464 -1389.2433 -464.7304 -113.1899 -0.3952 9.0779 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS15 ALCAMI 2024-09-09T00:00:00.000 0 Single Point CONF22 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1048.6491572 RMSD=2.437e-09 Dipole=-1.9652234,-1.1150215,0.47462 Quadrupole=4.4832054,-5.5621864,1.078981,-8.6578593,2.043867,-8.5400895 PG=C01 [X(C15H19N3O4)] 0 3.561693775 2.5588987372 0.3035814344 0 -5.544942143 1.2657622455 -0.0297551932 0 0.1609454172 -2.5206443604 1.1700024489 0 -0.4984518561 -2.9315255533 -0.9442518386 0 1.6270220076 -0.3661006406 -0.3872727477 0 1.3898855191 1.755292779 0.3385386151 0 -1.3671556327 1.4600919578 0.3213170029 0 2.9717434391 0.2398302933 -0.3834786948 0 3.9294919435 -0.5210978601 0.5816805154 0 2.7405493128 1.6731024031 0.1266450379 0 3.5098417656 0.3180867812 -1.8205142179 0 3.4031720902 -0.525286971 2.0234799262 0 4.210217147 -1.9522490281 0.1105668783 0 0.807370728 0.5249503321 0.0302595546 0 -0.6468295842 0.3388415408 0.1819187447 0 -1.2404481256 -0.9304994902 0.1379516685 0 -2.6298209172 -1.0092609296 0.1914307558 0 -3.3844221524 0.1519310566 0.3316064526 0 -2.6941928293 1.3644246653 0.4050252921 0 -0.4703576662 -2.2130541256 0.0305876978 0 -4.893335448 0.0978698218 0.4496682081 0 -5.548403225 1.3745594659 -1.4547957214 0 4.8663999506 0.0473853571 0.5594052814 0 4.5133516303 0.7503415968 -1.819543008 0 3.5464184606 -0.6754946411 -2.2676650727 0 2.860954281 0.9451324846 -2.4374964701 0 2.4595291427 -1.0734471065 2.0963024682 0 4.1262105485 -1.0133587425 2.6828783095 0 3.2418649327 0.4859607829 2.4083518333 0 4.6993185726 -1.9819641197 -0.8653347139 0 3.2847159108 -2.5317638877 0.0468588496 0 4.8720893111 -2.4515799424 0.8243257683 0 0.8882766258 2.5743486862 0.6588037011 0 -3.116181996 -1.9775925699 0.1348410231 0 -3.2406367452 2.2940537397 0.5218051724 0 -5.2724072726 -0.7961639017 -0.0629693118 0 -5.1666726245 0.0157335571 1.5060305361 0 0.6514260732 -3.3525650426 1.049999973 0 -6.0885391656 2.2899299484 -1.6996900092 0 -6.0609416981 0.5176618765 -1.9102351384 0 -4.5322348668 1.4400642219 -1.8613558674