Gaussian 16 GINC-KIMIK2061 LMORAN ch3c6h5-nch33-ts_6311+Gd AM64L-G16RevA.03 30-Mar-2020 Gaussian 16 25-Dec-2016 AM64L-G16RevA.03 28 28 42 42 293 (5D, 7F) 6-311+G(d) 78 78 C1[X(C10H17N)] C1[X(C10H17N)] RB3LYP 6-311+G(d) FTS #p opt=(calcfc,ts,noeigentest) freq=noraman b3lyp/6-311+g(d) scrf=(smd,solvent=water) empiricaldispersion=gd3 134.1137 0 1 AuxInfo=1/0/N:12,8,10,6,7,5;17,21,25,16;1/E:(2,3)(4,5);(1,2,3);/CRV:1.3,2.3,3.3,4.3,5.3,6.2;;1.3/rA:28C3HHHC2C3C3C3HC3HC3HHHNCHHHCHHHCHHH/rB:s1;s1;s1;;s5;s5;s6;s6;s7;s7;s8s10;s8;s10;s12;;s16;s17;s17;s17;s16;s21;s21;s21;s16;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /mnt/data/applications/G16/g16/l1.exe "/scratch/Gau-20723.inp" -scrdir="/scratch/" mem=3000MB nprocshared=4 #p opt=(calcfc,ts,noeigentest) freq=noraman b3lyp/6-311+g(d) scrf=(smd 1/5=1,10=4,11=1,18=20,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=11,11=2,25=1,30=1,70=32201,71=2,72=1,74=-5,124=31,140=1/1,2,3 4//1 5/5=2,38=5,53=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,18=20,25=1/1,2,3,16 1/5=1,10=4,11=1,18=20,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=11,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/5=1,11=1,18=20,26=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 ch3c6h5-nch33-ts_6311+Gd 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 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 14 12 1 1 1 12 1 1 1 12 1 1 1 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 2 0 1 1 1 0 1 1 1 0 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 (Enter /mnt/data/applications/G16/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 1 1 1 1 1 2 2 4 4 5 5 6 6 7 7 8 8 10 10 12 16 16 16 17 17 17 21 21 21 25 25 25 2 3 4 5 16 5 9 5 9 6 7 8 9 10 11 12 13 12 14 15 17 21 25 18 19 20 22 23 24 26 27 28 1.0768 1.0775 1.0767 2.6688 2.1 2.6364 2.6212 2.5976 2.6861 1.4105 1.4123 1.4025 1.0933 1.404 1.0924 1.3977 1.0887 1.3969 1.0887 1.0864 1.47 1.47 1.47 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 3 4 1 5 1 5 1 1 2 2 2 4 4 6 5 5 8 5 5 10 6 6 12 2 2 4 7 7 12 8 8 10 1 1 1 17 17 21 16 16 16 18 18 19 16 16 16 22 22 23 16 16 16 26 26 27 1 1 1 1 1 1 1 2 2 4 4 5 5 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 16 16 16 16 16 16 17 17 17 17 17 17 21 21 21 21 21 21 25 25 25 25 25 25 3 4 16 4 5 16 16 9 9 9 9 6 7 4 6 7 6 7 7 8 9 9 10 11 11 12 13 13 4 6 6 12 14 14 10 15 15 17 21 25 21 25 25 18 19 20 19 20 20 22 23 24 23 24 24 26 27 28 27 28 28 116.6286 116.5639 100.8244 116.6229 86.7977 100.569 100.8487 101.4051 48.6901 97.6681 48.3987 102.4099 142.0521 40.9646 90.7973 152.5578 90.4784 141.8622 114.4238 123.569 119.3724 117.0584 123.3568 119.8144 116.8288 119.8433 120.3888 119.7677 40.3584 99.8207 93.7854 119.951 120.2933 119.7557 118.8555 120.5737 120.5708 109.4712 109.5619 109.3805 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A62 A63 5 5 1 1 16 16 3 3 -1 -2 187.3666 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.8233 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 3 4 16 2 3 16 3 3 6 6 6 7 7 7 2 2 2 3 3 3 4 4 4 9 9 9 1 1 5 5 9 9 9 1 1 5 5 1 1 2 2 4 4 7 7 1 1 2 2 4 4 6 6 5 5 9 9 5 5 8 8 5 5 11 11 6 6 13 13 7 7 14 14 1 1 1 21 21 21 25 25 25 1 1 1 17 17 17 25 25 25 1 1 1 17 17 17 21 21 21 1 1 1 1 1 1 1 1 5 5 5 5 5 5 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 2 2 2 4 4 4 5 5 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 5 5 5 9 9 9 9 5 5 5 9 9 9 9 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 9 9 9 9 9 9 6 7 17 21 25 17 21 25 17 21 25 17 21 25 17 21 25 4 6 7 4 6 4 6 2 6 7 2 6 2 6 8 9 8 9 8 9 8 9 10 11 10 11 10 11 10 11 12 13 12 13 2 4 2 4 12 14 12 14 10 15 10 15 8 15 8 15 18 19 20 18 19 20 18 19 20 22 23 24 22 23 24 22 23 24 26 27 28 26 27 28 26 27 28 -123.4067 20.7998 128.8492 -20.0441 124.1646 -128.0792 -179.8434 -13.7595 119.1535 -118.1016 0.2446 -76.6384 46.1065 164.4526 59.9923 -179.9521 -59.9522 -59.9994 60.0562 -179.9439 -179.9929 -59.9373 60.0626 84.2195 -5.5919 -163.1244 -11.3381 72.9097 -76.9182 7.3296 -77.2226 13.4425 146.3022 11.2138 -89.5122 83.2337 -17.4923 170.9533 -8.8835 -168.5457 11.6175 150.4882 -29.3486 0.3013 -179.5355 -165.1888 14.805 155.0474 -24.9588 -126.5244 53.4694 -0.1383 179.8555 -0.2928 179.8564 179.5475 -0.3033 -11.8607 28.3585 168.292 -151.4888 -0.0322 179.9151 179.9739 -0.0789 0.0992 -179.8465 179.9508 0.0052 0.055 -179.9993 -179.8926 0.0531 -59.8889 60.1111 -179.8889 180.0 -60.0 60.0 59.9999 180.0 -60.0 -60.0556 59.9444 179.9444 60.0 -180.0 -60.0 -180.0 -60.0 60.0 -60.0555 59.9445 179.9445 180.0 -60.0 60.0 60.0 180.0 -60.0 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 0.10000e-02 0.10000e-05 F 304 A 293 A 481 304 558.4890165491 28 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= 293 RedAO= T EigKep= 2.79D-06 NBF= 293 NBsUse= 293 1.00D-06 EigRej= -1.00D+00 NBFU= 293 Berny optimization. saddle point Step number 141 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.04181 0.00015 0.00028 0.00053 0.00162 0.00304 0.00409 0.00423 0.00839 0.01030 0.01264 0.01374 0.01621 0.01813 0.01853 0.02264 0.02320 0.02403 0.02847 0.02940 0.03239 0.03372 0.03550 0.03935 0.04771 0.04895 0.04901 0.04919 0.04960 0.05021 0.05024 0.06074 0.06419 0.07448 0.10290 0.10406 0.10520 0.10773 0.12137 0.12175 0.12678 0.13268 0.13284 0.14207 0.16963 0.17944 0.17956 0.18392 0.18567 0.19102 0.19137 0.19278 0.21274 0.22622 0.25941 0.26799 0.31533 0.33243 0.33295 0.33329 0.34655 0.34818 0.35329 0.36254 0.37854 0.38083 0.38102 0.38113 0.38299 0.38338 0.38460 0.38471 0.39209 0.39223 0.39393 0.42873 0.43434 0.47111 1.647404435e-11 0.00000000e+00 Linear search 1 2 0.00007378 0.00000001 0.00000000 0.00000000 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 2.03590 2.03496 2.03524 4.52060 3.49916 4.86408 7.30614 4.64877 4.88911 2.66139 2.66459 2.64970 2.06825 2.65262 2.06555 2.64195 2.05732 2.64072 2.05735 2.05300 2.78531 2.78510 2.78568 2.06062 2.06063 2.06765 2.06075 2.06084 2.06755 2.06062 2.06066 2.06763 2.06727 2.07291 1.69332 2.06618 1.41619 1.69441 1.69167 0.66379 0.55781 1.87951 0.88530 1.94225 2.33131 0.75308 2.35977 1.92000 1.62602 2.60941 2.00317 2.15474 2.08108 2.04736 2.14972 2.09037 2.04309 2.08958 2.10341 2.09020 0.42764 1.28423 1.66383 2.09276 2.10088 2.08955 2.07641 2.10338 2.10339 1.88113 1.87717 1.87906 1.94128 1.94098 1.94094 1.90839 1.90804 1.93079 1.90451 1.90597 1.90595 1.90802 1.90788 1.93082 1.90432 1.90639 1.90621 1.90790 1.90818 1.93077 1.90504 1.90562 1.90613 3.11060 3.07524 -1.60770 1.11667 2.89516 -2.08957 0.63506 2.41417 -1.28089 1.72895 -2.30869 -0.22432 1.85566 0.69079 2.77516 -1.42804 1.04316 3.13783 -1.05221 -1.04999 1.04469 3.13783 3.14152 -1.04699 1.04615 -0.29919 -0.01520 -3.13124 -0.91192 2.72446 2.66117 0.01436 2.83565 -0.10691 -2.84818 0.53691 1.01204 -0.33700 0.13813 3.03843 -0.09889 -3.11330 0.03257 -2.92019 0.22568 0.00185 -3.13547 -3.00807 0.13274 3.12007 -0.02231 2.69699 -0.44539 -0.00170 3.13910 -0.00108 -3.14129 3.13631 -0.00390 -0.01592 -0.21502 3.12968 2.93059 0.00079 -3.14144 -3.14003 0.00092 0.00003 -3.14076 3.14025 -0.00054 0.00011 3.14090 -3.14085 -0.00006 -1.04469 1.03929 3.13877 -3.09839 -1.01441 1.08507 1.01113 3.09512 -1.08859 -1.04513 1.03830 3.13803 1.01097 3.09440 -1.08906 -3.09854 -1.01510 1.08462 -1.03982 1.04461 -3.13879 -3.09690 -1.01247 1.08731 1.01243 3.09686 -1.08654 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00003 -0.00001 -0.00008 -0.00010 -0.00010 0.00006 0.00004 0.00005 -0.00013 0.00001 -0.00004 -0.00003 -0.00003 0.00012 0.00014 0.00013 0.00010 0.00010 0.00010 0.00010 0.00011 0.00010 0.00011 0.00011 0.00011 0.00009 -0.00008 0.00010 0.00001 -0.00005 0.00014 0.00008 0.00009 -0.00003 0.00011 0.00003 -0.00002 0.00009 0.00004 0.00010 0.00010 0.00018 0.00017 0.00006 0.00006 -0.00001 -0.00002 -0.00014 -0.00015 -0.00014 -0.00014 -0.00016 -0.00016 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 -0.00009 -0.00006 -0.00009 -0.00006 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00006 0.00006 0.00006 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 0.00004 0.00004 0.00004 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 0.00001 -0.00000 0.00001 0.00004 -0.00001 0.00002 -0.00002 -0.00001 -0.00014 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 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 0.00001 -0.00001 0.00002 0.00001 -0.00000 0.00002 0.00000 0.00009 0.00002 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00004 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 0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00003 -0.00001 -0.00008 -0.00010 -0.00010 0.00006 0.00004 0.00005 -0.00013 0.00001 -0.00004 -0.00003 -0.00003 0.00012 0.00014 0.00013 0.00010 0.00010 0.00010 0.00010 0.00011 0.00010 0.00011 0.00011 0.00011 0.00009 -0.00008 0.00010 0.00001 -0.00005 0.00014 0.00008 0.00009 -0.00003 0.00011 0.00003 -0.00002 0.00009 0.00004 0.00010 0.00010 0.00018 0.00017 0.00006 0.00006 -0.00001 -0.00002 -0.00014 -0.00015 -0.00014 -0.00014 -0.00016 -0.00016 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 -0.00009 -0.00006 -0.00009 -0.00006 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00006 0.00006 0.00006 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 0.00004 0.00004 0.00004 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 2.03591 2.03496 2.03525 4.52064 3.49914 4.86410 7.30612 4.64877 4.88897 2.66140 2.66459 2.64970 2.06825 2.65262 2.06555 2.64194 2.05732 2.64072 2.05735 2.05300 2.78532 2.78511 2.78568 2.06062 2.06063 2.06765 2.06075 2.06084 2.06755 2.06062 2.06066 2.06763 2.06726 2.07292 1.69332 2.06618 1.41621 1.69443 1.69167 0.66382 0.55782 1.87960 0.88531 1.94225 2.33132 0.75308 2.35976 1.92001 1.62598 2.60942 2.00317 2.15474 2.08108 2.04737 2.14971 2.09038 2.04310 2.08957 2.10341 2.09020 0.42763 1.28424 1.66385 2.09276 2.10088 2.08955 2.07642 2.10338 2.10339 1.88114 1.87718 1.87906 1.94128 1.94098 1.94093 1.90839 1.90804 1.93079 1.90451 1.90597 1.90595 1.90801 1.90788 1.93082 1.90432 1.90639 1.90621 1.90790 1.90818 1.93077 1.90504 1.90562 1.90613 3.11063 3.07522 -1.60778 1.11656 2.89506 -2.08951 0.63510 2.41422 -1.28103 1.72896 -2.30873 -0.22435 1.85563 0.69092 2.77530 -1.42791 1.04325 3.13794 -1.05211 -1.04989 1.04480 3.13793 -3.14155 -1.04687 1.04626 -0.29910 -0.01528 -3.13114 -0.91191 2.72441 2.66130 0.01444 2.83574 -0.10694 -2.84806 0.53694 1.01202 -0.33691 0.13817 3.03854 -0.09878 -3.11312 0.03274 -2.92013 0.22574 0.00184 -3.13548 -3.00821 0.13259 3.11993 -0.02245 2.69683 -0.44555 -0.00170 3.13910 -0.00107 -3.14129 3.13633 -0.00389 -0.01601 -0.21508 3.12960 2.93052 0.00079 -3.14143 -3.14003 0.00093 0.00002 -3.14076 3.14025 -0.00054 0.00011 3.14089 -3.14086 -0.00007 -1.04463 1.03935 3.13883 -3.09834 -1.01436 1.08512 1.01118 3.09517 -1.08854 -1.04509 1.03835 3.13807 1.01102 3.09445 -1.08901 -3.09848 -1.01505 1.08468 -1.03977 1.04466 -3.13874 -3.09684 -1.01242 1.08737 1.01249 3.09691 -1.08649 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000000 0.000339 0.000074 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.341641e-10 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 1 1 1 1 1 2 2 4 4 5 5 6 6 7 7 8 8 10 10 12 16 16 16 17 17 17 21 21 21 25 25 25 2 3 4 5 16 5 9 5 9 6 7 8 9 10 11 12 13 12 14 15 17 21 25 18 19 20 22 23 24 26 27 28 1.0773 1.0769 1.077 2.3922 1.8517 2.574 3.8662 2.46 2.5872 1.4083 1.41 1.4022 1.0945 1.4037 1.093 1.3981 1.0887 1.3974 1.0887 1.0864 1.4739 1.4738 1.4741 1.0904 1.0904 1.0942 1.0905 1.0905 1.0941 1.0904 1.0905 1.0941 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 3 4 1 5 1 5 1 1 2 2 2 4 4 6 5 5 8 5 5 10 6 6 12 2 2 4 7 7 12 8 8 10 1 1 1 17 17 21 16 16 16 18 18 19 16 16 16 22 22 23 16 16 16 26 26 27 1 1 1 1 1 1 1 2 2 4 4 5 5 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 16 16 16 16 16 16 17 17 17 17 17 17 21 21 21 21 21 21 25 25 25 25 25 25 3 4 16 4 5 16 16 9 9 9 9 6 7 4 6 7 6 7 7 8 9 9 10 11 11 12 13 13 4 6 6 12 14 14 10 15 15 17 21 25 21 25 25 18 19 20 19 20 20 22 23 24 23 24 24 26 27 28 27 28 28 118.4459 118.769 97.0198 118.3836 81.1418 97.0828 96.9257 38.0324 31.9603 107.6882 50.7237 111.2828 133.5744 43.1482 135.2051 110.0081 93.164 149.508 114.7731 123.4573 119.2371 117.3051 123.1697 119.7696 117.0607 119.7239 120.5165 119.7596 24.5019 73.5812 95.3304 119.9062 120.3714 119.7224 118.9698 120.5148 120.5154 107.781 107.554 107.6625 111.2269 111.2097 111.2074 109.3427 109.3226 110.6259 109.1204 109.2039 109.2027 109.3212 109.3136 110.6278 109.1097 109.2279 109.2178 109.3148 109.3306 110.6248 109.151 109.1841 109.2135 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A62 5 1 16 3 -1 178.2245 -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 D97 D98 D99 3 4 16 2 3 16 3 3 6 6 6 7 7 7 2 2 2 3 3 3 4 4 4 9 9 9 1 1 5 5 9 9 9 1 1 5 5 1 1 2 2 4 4 7 7 1 1 2 2 4 4 6 6 5 5 9 9 5 5 8 8 5 5 11 11 6 6 13 13 7 7 14 14 1 1 1 21 21 21 25 25 25 1 1 1 17 17 17 25 25 25 1 1 1 17 17 17 21 21 1 1 1 1 1 1 1 1 5 5 5 5 5 5 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 2 2 2 4 4 4 5 5 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 5 5 5 9 9 9 9 5 5 5 9 9 9 9 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 9 9 9 9 9 9 6 7 17 21 25 17 21 25 17 21 25 17 21 25 17 21 25 4 6 7 4 6 4 6 2 6 7 2 6 2 6 8 9 8 9 8 9 8 9 10 11 10 11 10 11 10 11 12 13 12 13 2 4 2 4 12 14 12 14 10 15 10 15 8 15 8 15 18 19 20 18 19 20 18 19 20 22 23 24 22 23 24 22 23 24 26 27 28 26 27 28 26 27 -92.1143 63.9803 165.8805 -119.7233 36.3862 138.3219 -73.3897 99.0616 -132.2783 -12.8528 106.3216 39.5796 159.005 -81.8205 59.7684 179.7846 -60.2875 -60.1599 59.8563 179.7842 -180.004 -59.9878 59.9401 -17.1426 -0.8706 -179.4069 -52.2489 156.1003 152.4737 0.8229 162.4709 -6.1255 -163.1886 30.7624 57.9856 -19.3087 7.9145 174.0893 -5.6657 -178.3791 1.8659 -167.3145 12.9305 0.1061 -179.6489 -172.3496 7.6053 178.7666 -1.2784 154.5261 -25.519 -0.0976 179.8574 -0.062 -179.9829 179.6975 -0.2235 -0.9123 -12.3197 179.3177 167.9103 0.0454 -179.9911 -179.9107 0.0529 0.0015 -179.9523 179.923 -0.0308 0.0063 179.9601 -179.9575 -0.0037 -59.8566 59.5469 179.838 -177.5248 -58.1214 62.1697 57.9336 177.3371 -62.3718 -59.8817 59.4905 179.7957 57.924 177.2962 -62.3985 -177.5331 -58.1609 62.1443 -59.5773 59.8515 -179.8397 -177.4392 -58.0104 62.2984 58.0082 177.437 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0206301559 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134.1137 AuxInfo=1/0/N:12,8,10,6,7,5;17,21,25,16;1/E:(2,3)(4,5);(1,2,3);/CRV:1.3,2.3,3.3,4.3,5.3,6.2;;1.3/rA:28C3HHHC2C3C3C3HC3HC3HHHNCHHHCHHHCHHH/rB:s1;s1;s1;;s5;s5;s6;s6;s7;s7;s8s10;s8;s10;s12;;s16;s17;s17;s17;s16;s21;s21;s21;s16;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.076765 0.000000 1.077537 1.833187 0.000000 1.076681 1.831819 1.833059 0.000000 2.668837 2.636366 2.821787 2.597599 0.000000 3.275708 3.007240 3.807581 2.966190 1.410524 0.000000 3.880928 3.943795 3.735273 3.809563 1.412267 2.373061 0.000000 4.668018 4.392413 5.147520 4.274301 2.478751 1.402477 2.772449 0.000000 3.024298 2.621205 3.817533 2.686134 2.167375 1.093260 3.378715 2.134743 0.000000 5.117076 5.089370 5.093887 4.904952 2.479191 2.769754 1.404037 2.406125 3.862167 0.000000 4.131275 4.328342 3.693525 4.201135 2.173019 3.380395 1.092422 3.863822 4.309671 2.132884 0.000000 5.444431 5.277482 5.686262 5.100677 2.878176 2.423075 2.425127 1.397660 3.393200 1.396947 3.392152 0.000000 5.340892 4.985509 5.960066 4.883295 3.455576 2.167282 3.861114 1.088733 2.450798 3.395169 4.952554 2.156333 0.000000 6.031013 6.054807 5.877060 5.846763 3.456115 3.858429 2.167686 3.395215 4.950905 1.088745 2.446516 2.155574 4.298189 0.000000 6.515293 6.328404 6.770536 6.131634 3.964611 3.412258 3.414088 2.162989 4.288761 2.162315 4.286678 1.086435 2.490830 2.489877 0.000000 2.100000 2.533522 2.530055 2.533844 4.758883 5.174425 5.971642 6.552308 4.632861 7.207507 6.138866 7.462947 7.058425 8.119340 8.513339 0.000000 2.937499 3.060996 3.057071 3.710651 5.483127 6.024020 6.621771 7.421192 5.529760 7.921776 6.662769 8.276354 7.968499 8.787293 9.344122 1.470000 0.000000 3.052490 2.789437 3.310443 3.921823 5.348707 5.774951 6.528728 7.138785 5.231882 7.770879 6.654785 8.041914 7.632602 8.665631 9.088059 2.086720 1.070000 0.000000 3.054687 3.316227 2.787325 3.923335 5.438581 6.208922 6.410977 7.604323 5.892199 7.773562 6.279874 8.302972 8.271591 8.547978 9.386399 2.086720 1.070000 1.747303 0.000000 3.913616 4.060339 4.057057 4.570568 6.512611 6.992748 7.667184 8.383284 6.425446 8.962266 7.703501 9.284869 8.875645 9.834431 10.346348 2.086720 1.070000 1.747303 1.747303 0.000000 2.939066 3.711575 3.059265 3.062755 5.460924 5.998869 6.520420 7.331855 5.571520 7.770183 6.557908 8.131777 7.886390 8.603211 9.172544 1.470000 2.400500 3.331921 2.628174 2.628174 0.000000 3.056194 3.924724 2.789731 3.317242 5.416196 6.184524 6.306239 7.517163 5.931408 7.619021 6.168508 8.158867 8.192520 8.358627 9.215608 2.086720 2.628174 3.606919 2.400499 2.969085 1.070000 0.000000 3.055095 3.923545 3.313943 2.792474 5.309313 5.729535 6.350023 6.977458 5.307883 7.501751 6.472304 7.782891 7.483795 8.340364 8.780843 2.086720 3.331921 4.147802 3.606919 3.606919 1.070000 1.747303 0.000000 3.914793 4.570825 4.058711 4.062219 6.493929 6.971093 7.579824 8.304304 6.461420 8.828558 7.612988 9.156230 8.802002 9.670302 10.191656 2.086720 2.628174 3.606919 2.969085 2.400500 1.070000 1.747303 1.747303 0.000000 2.935929 3.058919 3.706942 3.060093 5.337579 5.370437 6.679006 6.657840 4.577166 7.766495 7.047576 7.762968 6.945029 8.763420 8.750054 1.470000 2.400500 2.628174 3.331921 2.628175 2.400500 3.331922 2.628174 2.628175 0.000000 3.052077 3.312915 3.919763 2.789554 5.182361 5.067815 6.512760 6.265433 4.252322 7.497932 6.967991 7.396707 6.484248 8.505527 8.338531 2.086720 3.331921 3.606919 4.147802 3.606919 2.628174 3.606919 2.400500 2.969085 1.070000 0.000000 3.050978 2.787157 3.918516 3.312994 5.199397 5.089483 6.586771 6.341529 4.212456 7.612520 7.040027 7.512523 6.556909 8.641421 8.476062 2.086720 2.628174 2.400499 3.606919 2.969086 3.331922 4.147802 3.606919 3.606920 1.070000 1.747303 0.000000 3.912438 4.058773 4.566777 4.060213 6.390553 6.438269 7.716669 7.715711 5.626594 8.825312 8.038642 8.830313 7.969536 9.813106 9.813141 2.086720 2.628174 2.969084 3.606919 2.400500 2.628175 3.606920 2.969086 2.400502 1.070000 1.747303 1.747303 0.000000 C10H17N 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 0 134.1137 AuxInfo=1/0/N:12,8,10,6,7,5;17,21,25,16;1/E:(2,3)(4,5);(1,2,3);/CRV:1.3,2.3,3.3,4.3,5.3,6.2;;1.3/rA:28C3HHHC2C3C3C3HC3HC3HHHNCHHHCHHHCHHH/rB:s1;s1;s1;;s5;s5;s6;s6;s7;s7;s8s10;s8;s10;s12;;s16;s17;s17;s17;s16;s21;s21;s21;s16;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.6057712 0.3178217 0.3014245 -14.36837 -10.21247 -10.18311 -10.18309 -10.18305 -10.16024 -10.15982 -10.15905 -10.15286 -10.15099 -10.12789 -0.95375 -0.83089 -0.72520 -0.72215 -0.72212 -0.71573 -0.68915 -0.60923 -0.57885 -0.56922 -0.49482 -0.48971 -0.48400 -0.48398 -0.43206 -0.42850 -0.42675 -0.41835 -0.40562 -0.40521 -0.39917 -0.38206 -0.37612 -0.37610 -0.36600 -0.35164 -0.31710 -0.30124 -0.24156 -0.23324 -0.17900 -0.02767 -0.00193 0.00453 0.00704 0.01784 0.02832 0.03406 0.03639 0.04002 0.05426 0.05590 0.05828 0.05895 0.06387 0.06598 0.07061 0.07733 0.08362 0.09086 0.09596 0.10416 0.10598 0.11492 0.11592 0.11936 0.12156 0.13592 0.14042 0.14362 0.14498 0.14869 0.15664 0.16132 0.16215 0.17215 0.18125 0.18395 0.18657 0.19049 0.19636 0.20262 0.20694 0.21157 0.21707 0.22010 0.22509 0.22702 0.22755 0.22948 0.23880 0.23994 0.24231 0.24843 0.25369 0.25384 0.25771 0.26584 0.26798 0.27673 0.28253 0.29092 0.29568 0.30789 0.31502 0.32749 0.33391 0.34022 0.34458 0.35361 0.36018 0.36416 0.38491 0.41195 0.44733 0.46060 0.46620 0.49130 0.50806 0.51713 0.53848 0.54241 0.54580 0.54920 0.55130 0.55267 0.55711 0.55848 0.56013 0.57370 0.58311 0.58939 0.59971 0.60745 0.62301 0.62928 0.63381 0.63827 0.64783 0.65290 0.65463 0.66288 0.66937 0.68056 0.68960 0.69933 0.70985 0.71498 0.71755 0.74591 0.75620 0.76013 0.77141 0.78734 0.79297 0.80187 0.82060 0.84762 0.84854 0.85886 0.86197 0.87247 0.88089 0.89412 0.90005 0.90361 0.92934 0.95343 0.98980 1.01877 1.03380 1.04123 1.06416 1.07047 1.07134 1.08726 1.16840 1.17663 1.20606 1.22529 1.23362 1.24523 1.26512 1.27681 1.33397 1.36110 1.38960 1.43997 1.52723 1.53793 1.55294 1.56508 1.57970 1.58436 1.59349 1.61841 1.62409 1.62997 1.65350 1.65836 1.69742 1.71027 1.72472 1.74845 1.74969 1.75733 1.78551 1.79239 1.82450 1.84452 1.84999 1.86175 1.93222 1.93506 1.95230 1.99835 2.00857 2.01936 2.04545 2.24373 2.25253 2.25498 2.26074 2.28334 2.30531 2.35139 2.35669 2.39317 2.42115 2.43162 2.45301 2.46548 2.46935 2.49996 2.50821 2.50876 2.52116 2.53952 2.59392 2.63019 2.64077 2.64693 2.66395 2.71898 2.73434 2.73727 2.74252 2.77632 2.80395 2.87455 2.89836 2.92288 3.06831 3.07876 3.12230 3.12801 3.13584 3.16149 3.18760 3.19767 3.21218 3.25576 3.26275 3.29718 3.30274 3.30539 3.31899 3.35986 3.43157 3.45368 3.46633 3.49652 3.60359 3.63174 3.70512 4.01812 4.03214 4.18187 4.62230 4.62268 4.78017 23.30351 23.45708 23.53817 23.61556 23.62022 23.84189 23.86251 24.03052 24.03570 24.13325 35.43863 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 C H H H C C C C H C H C H H H N C H H H C H H H C H H H -0.868240 0.306298 0.300439 0.310266 -0.505683 -0.069301 -0.202589 -0.479114 0.221994 -0.294812 0.216432 -0.282140 0.237171 0.237969 0.243960 0.208352 -0.700005 0.282163 0.282661 0.283133 -0.684028 0.280668 0.282184 0.282123 -0.744521 0.285280 0.283339 0.286000 -0.00000 -13.8354 1.4835 0.7714 13.9361 -51.4440 -66.6971 -72.7987 1.8070 1.5206 -0.5202 12.2026 -3.0505 -9.1521 1.8070 1.5206 -0.5202 -157.6572 2.4073 2.2912 -18.1636 3.0353 7.9196 -39.3911 2.2387 0.8756 -0.4516 -3905.1300 -484.5583 -252.7385 5.9542 32.4151 10.9387 -0.7959 1.0003 -1.8047 -763.8694 -807.3730 -135.2318 -0.3879 3.0711 2.0020 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134.1137 AuxInfo=1/0/N:12,8,10,6,7,5;17,21,25,16;1/E:(2,3)(4,5);(1,2,3);/CRV:1.3,2.3,3.3,4.3,5.3,6.2;;1.3/rA:28C3HHHC2C3C3C3HC3HC3HHHNCHHHCHHHCHHH/rB:s1;s1;s1;;s5;s5;s6;s6;s7;s7;s8s10;s8;s10;s12;;s16;s17;s17;s17;s16;s21;s21;s21;s16;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.077350 0.000000 1.076857 1.850819 0.000000 1.077004 1.854047 1.849923 0.000000 2.392199 2.573958 2.467562 2.460025 0.000000 3.186189 3.708584 3.090342 2.901313 1.408348 0.000000 3.515816 3.331230 3.570328 3.744057 1.410041 2.374002 0.000000 4.563460 4.996236 4.398183 4.286902 2.475259 1.402163 2.774426 0.000000 3.089795 3.866244 2.975568 2.587208 2.164951 1.094468 3.378837 2.138194 0.000000 4.802746 4.718932 4.752474 4.904930 2.474756 2.770115 1.403705 2.408282 3.863934 0.000000 3.690014 3.192159 3.836315 4.111749 2.171048 3.380559 1.093043 3.866588 4.307529 2.135685 0.000000 5.232945 5.413287 5.095279 5.129244 2.872059 2.421681 2.424693 1.398057 3.395269 1.397411 3.394258 0.000000 5.316339 5.876203 5.104038 4.919693 3.453243 2.168313 3.863059 1.088685 2.457294 3.396824 4.955271 2.156564 0.000000 5.680417 5.451952 5.642891 5.860524 3.452767 3.858766 2.168179 3.396696 4.952634 1.088702 2.451656 2.155599 4.298801 0.000000 6.314892 6.494799 6.146473 6.186523 3.958459 3.410801 3.413347 2.162696 4.291482 2.162120 4.289017 1.086400 2.490087 2.488846 0.000000 1.851673 2.253216 2.253895 2.251571 4.241118 4.894422 5.336613 6.291732 4.536040 6.646886 5.373856 7.059790 6.929352 7.498201 8.135743 0.000000 2.695931 2.742922 2.747058 3.467991 4.924574 5.758550 5.795039 7.104694 5.552589 7.135243 5.630971 7.712780 7.821340 7.871221 8.781514 1.473925 0.000000 2.847492 2.465580 3.066122 3.720300 4.860400 5.906765 5.510227 7.213403 5.886793 6.888233 5.152468 7.643621 8.038631 7.512682 8.711403 2.103848 1.090433 0.000000 2.844221 3.056303 2.466975 3.717996 4.803632 5.552621 5.647497 6.827096 5.366184 6.905974 5.552695 7.427497 7.513900 7.641936 8.462059 2.103600 1.090440 1.776812 0.000000 3.694377 3.760139 3.762152 4.336739 5.988014 6.765185 6.883611 8.125604 6.470261 8.226534 6.702882 8.782811 8.796666 8.962953 9.851534 2.122691 1.094152 1.780760 1.780753 0.000000 2.692023 3.466607 2.740115 2.738691 4.841495 5.107842 6.110718 6.460905 4.465646 7.291250 6.360297 7.446476 6.893714 8.240843 8.476978 1.473814 2.432610 3.373593 2.657470 2.710857 0.000000 2.842435 3.716233 2.461145 3.057278 4.721706 4.883114 5.970951 6.162853 4.244712 7.068409 6.287756 7.155630 6.553999 8.021722 8.150983 2.103534 2.655889 3.642033 2.412562 3.043264 1.090504 0.000000 2.838565 3.715487 3.052191 2.455940 4.711051 4.761898 6.065981 6.078244 3.983592 7.160576 6.447731 7.170658 6.407870 8.163437 8.171565 2.103471 3.373409 4.189469 3.642043 3.711167 1.090548 1.776840 0.000000 3.691367 4.337022 3.757836 3.754181 5.917104 6.197907 7.161922 7.546103 5.526214 8.367662 7.350107 8.540544 7.948992 9.302142 9.570213 2.122579 2.712669 3.711590 3.048495 2.530841 1.094101 1.781041 1.780966 0.000000 2.694084 2.745049 3.468469 2.740559 4.915188 5.622507 5.933187 7.008978 5.285431 7.264719 5.877647 7.736745 7.658470 8.072903 8.812598 1.474121 2.432614 2.656166 3.373480 2.712359 2.432488 3.373490 2.657416 2.710400 0.000000 2.841993 3.060803 3.716394 2.459526 4.788168 5.307907 5.890696 6.655392 4.879991 7.135964 5.978219 7.471398 7.219872 7.997471 8.518620 2.103666 3.373402 3.641812 4.189343 3.711578 2.656269 3.642279 2.413022 3.043613 1.090432 0.000000 2.844873 2.467028 3.720375 3.058889 4.849823 5.774198 5.652977 7.118758 5.636605 7.019953 5.417683 7.666378 7.880431 7.720806 8.741236 2.103882 2.656648 2.411987 3.641681 3.046743 3.373423 4.189564 3.642564 3.710232 1.090454 1.777160 0.000000 3.692977 3.761437 4.338349 3.756141 5.980014 6.645281 7.004898 8.038895 6.233466 8.343581 6.919466 8.804841 8.646627 9.147596 9.880521 2.122842 2.711799 3.044991 3.711655 2.531521 2.711331 3.710575 3.046880 2.528971 1.094144 1.780535 1.780876 0.000000 C10H17N 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 0 134.1137 AuxInfo=1/0/N:12,8,10,6,7,5;17,21,25,16;1/E:(2,3)(4,5);(1,2,3);/CRV:1.3,2.3,3.3,4.3,5.3,6.2;;1.3/rA:28C3HHHC2C3C3C3HC3HC3HHHNCHHHCHHHCHHH/rB:s1;s1;s1;;s5;s5;s6;s6;s7;s7;s8s10;s8;s10;s12;;s16;s17;s17;s17;s16;s21;s21;s21;s16;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.5852948 0.3636631 0.3422627 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= 304 304 304 304 304 MxSgAt= 28 MxSgA2= 28. 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 304 A 293 A 293 481 304 42 42 562.2824311024 28 28 28 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 -0.0210656720 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 304 A 293 A 293 481 304 42 42 567.5631448704 28 28 28 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 -0.0214695186 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 304 A 293 A 293 481 304 42 42 573.8788870124 28 28 28 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 -0.0216421630 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 304 A 293 A 293 481 304 42 42 574.7546659405 28 28 28 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 -0.0215966802 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 304 A 293 A 293 481 304 42 42 573.6264609247 28 28 28 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 -0.0215210914 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 304 A 293 A 293 481 304 42 42 572.8621290854 28 28 28 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 -0.0214332972 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 304 A 293 A 293 481 304 42 42 572.8546623546 28 28 28 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 -0.0214047538 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 304 A 293 A 293 481 304 42 42 572.1679109507 28 28 28 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 -0.0213197767 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 304 A 293 A 293 481 304 42 42 572.3871676142 28 28 28 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 -0.0213274110 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 304 A 293 A 293 481 304 42 42 572.2958262630 28 28 28 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 -0.0212927462 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 304 A 293 A 293 481 304 42 42 572.1961233763 28 28 28 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 -0.0213151289 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 304 A 293 A 293 481 304 42 42 571.8176106206 28 28 28 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 -0.0212772449 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 304 A 293 A 293 481 304 42 42 572.9487875484 28 28 28 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 -0.0213558505 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 304 A 293 A 293 481 304 42 42 573.0554961450 28 28 28 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 -0.0213609745 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 304 A 293 A 293 481 304 42 42 573.1347178618 28 28 28 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 -0.0214228178 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 304 A 293 A 293 481 304 42 42 573.8533378076 28 28 28 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 -0.0214350665 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 304 A 293 A 293 481 304 42 42 572.8307447355 28 28 28 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 -0.0214388497 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 304 A 293 A 293 481 304 42 42 574.0652100959 28 28 28 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 -0.0215226791 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 304 A 293 A 293 481 304 42 42 573.8246275832 28 28 28 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 -0.0215215799 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 304 A 293 A 293 481 304 42 42 573.9580445486 28 28 28 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 -0.0214849028 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 304 A 293 A 293 481 304 42 42 573.4055983021 28 28 28 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 -0.0214308125 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 304 A 293 A 293 481 304 42 42 573.3913323155 28 28 28 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 -0.0213692219 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 304 A 293 A 293 481 304 42 42 573.0356887683 28 28 28 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 -0.0213620119 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 304 A 293 A 293 481 304 42 42 574.6681731373 28 28 28 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 -0.0214860757 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 304 A 293 A 293 481 304 42 42 573.6723409689 28 28 28 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 -0.0214808570 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 304 A 293 A 293 481 304 42 42 577.2909377493 28 28 28 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 -0.0216827620 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 304 A 293 A 293 481 304 42 42 577.9586952966 28 28 28 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 -0.0217881991 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 304 A 293 A 293 481 304 42 42 576.1295584778 28 28 28 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 -0.0216430292 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 304 A 293 A 293 481 304 42 42 574.1292425650 28 28 28 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 -0.0215061614 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 304 A 293 A 293 481 304 42 42 574.8746663752 28 28 28 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 -0.0215075007 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 304 A 293 A 293 481 304 42 42 573.1901337185 28 28 28 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 -0.0213932100 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 304 A 293 A 293 481 304 42 42 572.5556483505 28 28 28 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 -0.0213655350 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 304 A 293 A 293 481 304 42 42 573.3630601583 28 28 28 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 -0.0214063822 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 304 A 293 A 293 481 304 42 42 571.8770184340 28 28 28 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 -0.0213570051 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 304 A 293 A 293 481 304 42 42 574.9082646410 28 28 28 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 -0.0215101255 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 304 A 293 A 293 481 304 42 42 574.6444430959 28 28 28 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 -0.0215092930 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 304 A 293 A 293 481 304 42 42 575.7523297098 28 28 28 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 -0.0216273033 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 304 A 293 A 293 481 304 42 42 577.5630436757 28 28 28 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 -0.0216989368 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 304 A 293 A 293 481 304 42 42 576.9871689283 28 28 28 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 -0.0216738937 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 304 A 293 A 293 481 304 42 42 577.8466220471 28 28 28 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 -0.0217562388 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 304 A 293 A 293 481 304 42 42 577.0741411403 28 28 28 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 -0.0216664470 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 304 A 293 A 293 481 304 42 42 576.4006822223 28 28 28 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 -0.0216273860 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 304 A 293 A 293 481 304 42 42 576.2789198811 28 28 28 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 -0.0216016567 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 304 A 293 A 293 481 304 42 42 575.5491275409 28 28 28 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 -0.0215776032 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 304 A 293 A 293 481 304 42 42 574.7944131167 28 28 28 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 -0.0215522468 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 304 A 293 A 293 481 304 42 42 575.5519875725 28 28 28 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 -0.0216167388 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 304 A 293 A 293 481 304 42 42 574.3034720863 28 28 28 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 -0.0215889297 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 304 A 293 A 293 481 304 42 42 575.2806755780 28 28 28 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 -0.0216860411 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 304 A 293 A 293 481 304 42 42 574.9195693230 28 28 28 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 -0.0216297584 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 304 A 293 A 293 481 304 42 42 574.8161794234 28 28 28 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 -0.0215984286 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 304 A 293 A 293 481 304 42 42 575.0392957918 28 28 28 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 -0.0216251242 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 304 A 293 A 293 481 304 42 42 574.5717627664 28 28 28 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 -0.0215702571 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 304 A 293 A 293 481 304 42 42 574.7135198922 28 28 28 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 -0.0216250163 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 304 A 293 A 293 481 304 42 42 574.7390448432 28 28 28 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 -0.0216564777 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 304 A 293 A 293 481 304 42 42 574.9955914999 28 28 28 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 -0.0216758937 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 304 A 293 A 293 481 304 42 42 574.8168803297 28 28 28 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 -0.0216196184 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 304 A 293 A 293 481 304 42 42 574.8883188280 28 28 28 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 -0.0216267118 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 304 A 293 A 293 481 304 42 42 574.3279833914 28 28 28 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 -0.0215908335 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 304 A 293 A 293 481 304 42 42 574.1853619702 28 28 28 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 -0.0215136845 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 304 A 293 A 293 481 304 42 42 574.7166921435 28 28 28 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 -0.0216110060 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 304 A 293 A 293 481 304 42 42 575.0770785419 28 28 28 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 -0.0215589203 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 304 A 293 A 293 481 304 42 42 573.3475311392 28 28 28 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 -0.0214122104 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 304 A 293 A 293 481 304 42 42 574.0330883720 28 28 28 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 -0.0214485381 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 304 A 293 A 293 481 304 42 42 574.1562531233 28 28 28 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 -0.0215223044 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 304 A 293 A 293 481 304 42 42 574.7025013861 28 28 28 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 -0.0215993086 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 304 A 293 A 293 481 304 42 42 574.5600921869 28 28 28 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 -0.0216246270 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 304 A 293 A 293 481 304 42 42 574.7693703285 28 28 28 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 -0.0216310603 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 304 A 293 A 293 481 304 42 42 574.2507404734 28 28 28 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 -0.0215647678 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 304 A 293 A 293 481 304 42 42 573.7764227423 28 28 28 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 -0.0215050385 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 304 A 293 A 293 481 304 42 42 573.1950003388 28 28 28 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 -0.0214305628 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 304 A 293 A 293 481 304 42 42 573.3561734362 28 28 28 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 -0.0214597646 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 304 A 293 A 293 481 304 42 42 573.9212760487 28 28 28 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 -0.0215261674 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 304 A 293 A 293 481 304 42 42 573.5938351880 28 28 28 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 -0.0214949244 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 304 A 293 A 293 481 304 42 42 573.3818048359 28 28 28 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 -0.0214461625 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 304 A 293 A 293 481 304 42 42 573.1860746641 28 28 28 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 -0.0214428556 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 304 A 293 A 293 481 304 42 42 573.4383375558 28 28 28 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 -0.0214309039 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 304 A 293 A 293 481 304 42 42 572.9906791290 28 28 28 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 -0.0214089306 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 304 A 293 A 293 481 304 42 42 573.4200372986 28 28 28 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 -0.0214463853 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 304 A 293 A 293 481 304 42 42 572.6243240157 28 28 28 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 -0.0213753415 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 304 A 293 A 293 481 304 42 42 573.0362805750 28 28 28 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 -0.0213780801 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 304 A 293 A 293 481 304 42 42 572.8542777580 28 28 28 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 -0.0213808479 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 304 A 293 A 293 481 304 42 42 572.6746832152 28 28 28 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 -0.0213587751 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 304 A 293 A 293 481 304 42 42 572.7328589192 28 28 28 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 -0.0213696520 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 304 A 293 A 293 481 304 42 42 572.8866935582 28 28 28 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 -0.0213804434 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 304 A 293 A 293 481 304 42 42 572.9677936553 28 28 28 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 -0.0213831710 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 304 A 293 A 293 481 304 42 42 573.0928684005 28 28 28 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 -0.0213680291 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 304 A 293 A 293 481 304 42 42 573.3630026630 28 28 28 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 -0.0214176600 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 304 A 293 A 293 481 304 42 42 573.9114782745 28 28 28 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 -0.0214171468 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 304 A 293 A 293 481 304 42 42 573.2047504761 28 28 28 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 -0.0213904319 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 304 A 293 A 293 481 304 42 42 572.8366878088 28 28 28 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 -0.0213660796 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 304 A 293 A 293 481 304 42 42 572.6923944561 28 28 28 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 -0.0213621931 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 304 A 293 A 293 481 304 42 42 572.8670651100 28 28 28 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 -0.0213573988 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 304 A 293 A 293 481 304 42 42 572.5657816282 28 28 28 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 -0.0213523293 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 304 A 293 A 293 481 304 42 42 573.1797284302 28 28 28 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 -0.0213877608 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 304 A 293 A 293 481 304 42 42 573.3152430880 28 28 28 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 -0.0213992785 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 304 A 293 A 293 481 304 42 42 573.2558682116 28 28 28 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 -0.0214061171 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 304 A 293 A 293 481 304 42 42 572.8062995764 28 28 28 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 -0.0213920525 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 304 A 293 A 293 481 304 42 42 572.8405764429 28 28 28 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 -0.0213855714 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 304 A 293 A 293 481 304 42 42 572.2018148531 28 28 28 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 -0.0213339383 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 304 A 293 A 293 481 304 42 42 573.1632761047 28 28 28 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 -0.0213548912 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 304 A 293 A 293 481 304 42 42 572.1887277255 28 28 28 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 -0.0213218667 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 304 A 293 A 293 481 304 42 42 572.8218101760 28 28 28 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 -0.0213609132 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 304 A 293 A 293 481 304 42 42 572.9329357610 28 28 28 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 -0.0214027320 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 304 A 293 A 293 481 304 42 42 573.1668969639 28 28 28 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 -0.0214068851 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 304 A 293 A 293 481 304 42 42 573.2646337072 28 28 28 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 -0.0214489727 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 304 A 293 A 293 481 304 42 42 572.9627772833 28 28 28 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 -0.0214067684 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 304 A 293 A 293 481 304 42 42 572.9728388141 28 28 28 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 -0.0214031393 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 304 A 293 A 293 481 304 42 42 572.7251331874 28 28 28 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 -0.0213702930 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 304 A 293 A 293 481 304 42 42 573.2461696265 28 28 28 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 -0.0214383134 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 304 A 293 A 293 481 304 42 42 573.4009664628 28 28 28 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 -0.0214589970 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 304 A 293 A 293 481 304 42 42 574.0123833486 28 28 28 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 -0.0215482685 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 304 A 293 A 293 481 304 42 42 573.5644952596 28 28 28 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 -0.0214847137 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 304 A 293 A 293 481 304 42 42 573.4833200703 28 28 28 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 -0.0214708964 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 304 A 293 A 293 481 304 42 42 572.8181682078 28 28 28 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 -0.0213698376 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 304 A 293 A 293 481 304 42 42 572.8573954627 28 28 28 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 -0.0213735904 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 304 A 293 A 293 481 304 42 42 573.1334066760 28 28 28 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 -0.0214216660 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 304 A 293 A 293 481 304 42 42 573.3475526948 28 28 28 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 -0.0214615500 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 304 A 293 A 293 481 304 42 42 573.6879752697 28 28 28 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 -0.0215023204 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 304 A 293 A 293 481 304 42 42 573.3771283148 28 28 28 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 -0.0214641688 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 304 A 293 A 293 481 304 42 42 573.3919404392 28 28 28 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 -0.0214673561 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 304 A 293 A 293 481 304 42 42 575.1455083953 28 28 28 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 -0.0216261636 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 304 A 293 A 293 481 304 42 42 574.5822619887 28 28 28 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 -0.0215823478 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 304 A 293 A 293 481 304 42 42 573.5576506578 28 28 28 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 -0.0214574833 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 304 A 293 A 293 481 304 42 42 573.5037962708 28 28 28 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 -0.0214741276 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 304 A 293 A 293 481 304 42 42 573.7320613430 28 28 28 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 -0.0215082576 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 304 A 293 A 293 481 304 42 42 573.2968561307 28 28 28 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 -0.0214715325 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 304 A 293 A 293 481 304 42 42 574.5433645853 28 28 28 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 -0.0216046162 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 304 A 293 A 293 481 304 42 42 573.6851359103 28 28 28 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 -0.0215087009 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 304 A 293 A 293 481 304 42 42 574.5781888663 28 28 28 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 -0.0215925926 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 304 A 293 A 293 481 304 42 42 574.3753553560 28 28 28 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 -0.0215568868 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 304 A 293 A 293 481 304 42 42 573.7487231899 28 28 28 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 -0.0214904241 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 304 A 293 A 293 481 304 42 42 573.6603197145 28 28 28 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 -0.0214896935 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 304 A 293 A 293 481 304 42 42 573.6659001738 28 28 28 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 -0.0214984957 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 304 A 293 A 293 481 304 42 42 573.6380780223 28 28 28 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 -0.0214916088 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 304 A 293 A 293 481 304 42 42 573.5933381077 28 28 28 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 -0.0214885312 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 304 A 293 A 293 481 304 42 42 573.6570405136 28 28 28 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 -0.0214927852 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 304 A 293 A 293 481 304 42 42 573.6177326122 28 28 28 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 -0.0214894833 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 304 A 293 A 293 481 304 42 42 573.6212908368 28 28 28 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 -0.0214903403 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 304 A 293 A 293 481 304 42 42 573.6362661096 28 28 28 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 -0.0214915122 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 304 A 293 A 293 481 304 42 42 573.6320192354 28 28 28 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 -0.0214910675 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 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= 293 RedAO= T EigKep= 2.84D-06 NBF= 293 NBsUse= 293 1.00D-06 EigRej= -1.00D+00 NBFU= 293 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= 304 304 304 304 304 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -445.635963659838 -445.772225705271 -0.136262045433 -445.968325930857 -0.196100225585 -446.008765087758 -0.040439156902 -446.023668988307 -0.014903900549 -446.024298203907 -0.000629215600 -446.024358620778 -0.000060416871 -446.024362518908 -0.000003898130 -446.024363346376 -0.000000827468 -446.024363395496 -0.000000049120 -446.024363404154 -0.000000008658 -446.024363404866 -0.000000000712 -446.024363404936 -0.000000000070 -446.024363404908 0.000000000028 -446.024363405 14 4.440904290728e+02 -2.151542515747e+03 7.029479041370e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 393216000 LenX= 393026014 LenY= 392933157 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. 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. 8639 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 393216000 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= 840000000 NMat= 84 IRICut= 210 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 81 vectors produced by pass 0 Test12= 1.21D-14 1.15D-09 XBig12= 1.62D-01 3.12D-01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.21D-14 1.15D-09 XBig12= 4.32D-02 4.91D-02. 81 vectors produced by pass 2 Test12= 1.21D-14 1.15D-09 XBig12= 4.76D-04 3.90D-03. 81 vectors produced by pass 3 Test12= 1.21D-14 1.15D-09 XBig12= 1.40D-06 1.99D-04. 81 vectors produced by pass 4 Test12= 1.21D-14 1.15D-09 XBig12= 2.93D-09 6.26D-06. 60 vectors produced by pass 5 Test12= 1.21D-14 1.15D-09 XBig12= 4.33D-12 2.38D-07. 12 vectors produced by pass 6 Test12= 1.21D-14 1.15D-09 XBig12= 5.61D-15 9.57D-09. 5 vectors produced by pass 7 Test12= 1.21D-14 1.15D-09 XBig12= 6.00D-16 3.41D-09. 4 vectors produced by pass 8 Test12= 1.21D-14 1.15D-09 XBig12= 1.23D-15 6.10D-09. 2 vectors produced by pass 9 Test12= 1.21D-14 1.15D-09 XBig12= 7.72D-16 5.15D-09. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 488 with 87 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 354.856 -14.876 211.045 0.953 1.133 144.413 -5.44328435e+00 5.83643531e-01 3.03495681e-01 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 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 6 1 1 1 6 6 6 6 1 6 1 6 1 1 1 7 6 1 1 1 6 1 1 1 6 1 1 1 0.004046424 0.000467360 0.000164774 -0.007553602 -0.003012553 0.002421415 -0.008358919 0.001850049 -0.000390052 -0.007268488 -0.002776106 -0.003434353 -0.002636279 -0.004461845 -0.001982575 -0.002690704 -0.000738655 0.000484699 -0.003580309 0.003442514 0.000440127 0.000367793 0.000892674 0.000181755 0.000341693 0.000541074 -0.000147537 -0.000552578 -0.001273909 0.000372641 -0.000122408 -0.000560778 -0.000129716 -0.000510559 0.000126071 0.000039007 -0.000399371 0.000364126 0.000025308 -0.000681535 -0.000006693 0.000119315 -0.000142478 0.000066618 -0.000023811 0.014323031 0.002316034 0.000956875 0.014099832 -0.002134986 -0.007398889 0.005092759 -0.005651167 0.012038115 0.002368444 0.013978407 0.001334328 -0.017512712 -0.002226526 0.000426865 0.013444986 -0.002497957 0.008702724 0.002439580 0.014073754 -0.000045143 0.006395296 -0.004790473 -0.011798482 -0.017316390 -0.002113582 -0.002521141 0.011458749 0.011587728 0.001069850 0.006580028 -0.005984563 -0.011170967 0.005365835 -0.006774622 0.011359915 -0.016998118 -0.004701993 -0.001095047 0.017512712 0.006415199 (Enter /mnt/data/applications/G16/g16/l716.exe) Closed 1 1 1 -446.042275972255 -446.042276881802 -0.000000909546 -446.042276888440 -0.000000006638 -446.042276896676 -0.000000008235 -446.042276897809 -0.000000001133 -446.042276897971 -0.000000000162 -446.042276897993 -0.000000000021 -446.042276897991 0.000000000002 -446.042276898 8 4.439710458588e+02 -2.181894263828e+03 7.182595001907e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 393216000 LenX= 393026014 LenY= 392933157 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 /mnt/data/applications/G16/g16/l716.exe) PT290533.200S 2020-03-31T10:16:14.000+02:00 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 6 7 8 10 12 16 17 21 25 C C C C C C C N C C C 0.048763 -0.505683 0.152693 0.013843 -0.241943 -0.056843 -0.038180 0.208352 0.147952 0.160948 0.110098 -0.00000 -14.37191 -10.19897 -10.19178 -10.19177 -10.19174 -10.15730 -10.15715 -10.15622 -10.14758 -10.14659 -10.11141 -0.95908 -0.82735 -0.72206 -0.72127 -0.72125 -0.71321 -0.68903 -0.60436 -0.57591 -0.56522 -0.49297 -0.48789 -0.48779 -0.48114 -0.42890 -0.42682 -0.42416 -0.41460 -0.39803 -0.39710 -0.39447 -0.37999 -0.37754 -0.37749 -0.36385 -0.34845 -0.31631 -0.31316 -0.23903 -0.22874 -0.16404 0.00008 0.00418 0.01009 0.01732 0.02763 0.03171 0.03370 0.04015 0.04539 0.05440 0.05667 0.05730 0.06166 0.06500 0.06998 0.07237 0.07813 0.08775 0.09302 0.09857 0.10651 0.10910 0.11454 0.11581 0.12018 0.12161 0.14008 0.14313 0.14562 0.14949 0.15153 0.15673 0.16328 0.16544 0.17596 0.18194 0.18454 0.18791 0.19046 0.19204 0.20412 0.20898 0.21287 0.21600 0.21933 0.22368 0.22806 0.23023 0.23270 0.23766 0.24118 0.24342 0.24547 0.25177 0.25789 0.26382 0.26704 0.27307 0.27900 0.28537 0.29807 0.30476 0.31117 0.32018 0.32818 0.32902 0.34024 0.34493 0.35366 0.36233 0.37104 0.39429 0.40812 0.44852 0.46592 0.48824 0.51486 0.51834 0.52681 0.53351 0.53951 0.54320 0.54728 0.55042 0.55416 0.55557 0.56172 0.56798 0.58035 0.58485 0.60362 0.61009 0.62256 0.62527 0.62980 0.63709 0.64026 0.64560 0.65030 0.65501 0.66116 0.67194 0.68014 0.69746 0.70747 0.72360 0.72610 0.73336 0.74917 0.75716 0.76528 0.76887 0.78034 0.80168 0.82078 0.82699 0.84676 0.84902 0.85842 0.86589 0.87469 0.87707 0.88024 0.89694 0.91354 0.94154 0.97454 0.99679 1.02992 1.04091 1.05263 1.07420 1.08231 1.09050 1.12527 1.15604 1.17587 1.22703 1.22784 1.24283 1.26387 1.27212 1.37237 1.38550 1.41910 1.43581 1.44917 1.53569 1.54876 1.56415 1.57270 1.57676 1.59547 1.60360 1.61584 1.62065 1.63343 1.65292 1.67925 1.71603 1.75213 1.75658 1.76162 1.78439 1.78539 1.79686 1.79849 1.82965 1.84555 1.85614 1.86394 1.94035 1.95505 1.97969 2.00562 2.01261 2.02421 2.04845 2.23923 2.24541 2.25009 2.25730 2.29229 2.31189 2.35690 2.38549 2.39568 2.41307 2.42436 2.44149 2.46029 2.48731 2.48790 2.49779 2.50316 2.51681 2.53918 2.62420 2.63650 2.64394 2.66626 2.66853 2.71344 2.72870 2.73613 2.77951 2.79392 2.81042 2.87875 2.90253 2.93082 3.08706 3.12729 3.14582 3.15073 3.15245 3.15831 3.16660 3.17498 3.20600 3.22982 3.24393 3.30723 3.31081 3.31486 3.32678 3.38265 3.43581 3.46357 3.50003 3.51319 3.60826 3.63372 3.71645 4.02415 4.03627 4.21977 4.61201 4.61281 4.78966 23.30853 23.49700 23.53981 23.60697 23.61024 23.84781 23.87603 24.04028 24.04386 24.14426 35.45421 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 C H H H C C C C H C H C H H H N C H H H C H H H C H H H -0.872089 0.291320 0.302435 0.286550 -0.377244 -0.226775 -0.234699 -0.470815 0.210187 -0.328991 0.209385 -0.284627 0.232876 0.232672 0.241006 0.209923 -0.659583 0.289170 0.289923 0.282168 -0.688625 0.291825 0.289276 0.284176 -0.664332 0.289843 0.292671 0.282374 -0.00000 -5.35290018e+00 2.99665556e-01 1.91121311e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -13.6057 0.7617 0.4858 13.6357 -54.6443 -66.4285 -72.5473 0.8910 0.8076 -0.1605 9.8957 -1.8885 -8.0073 0.8910 0.8076 -0.1605 -139.8271 0.5322 2.1428 -18.1891 1.2157 3.9440 -37.5506 1.1743 -0.3671 -0.1329 -3477.6272 -493.8665 -254.6505 3.8227 16.2683 5.4069 0.7030 0.8471 -0.9040 -683.2255 -713.6806 -135.4910 0.0570 1.3358 1.5317 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -446.0422769 5.582E-9 4.278E-6 7.3924071,-1.8015915,-5.5908156,-0.2196524,0.7036317,1.2105299 C01 [X(C10H17N1)] -5.3180529 0.616173 0.3442556 0.000000449 0.000001321 0.000001759 -0.000001661 -0.000005145 0.000003516 0.000001104 0.000003765 0.000001051 0.000000289 -0.000000708 -0.000002414 0.000000590 -0.000002524 -0.000000831 0.000000969 -0.000000731 -0.000006047 -0.000002967 -0.000004966 0.000001933 0.000001710 -0.000002038 -0.000008514 0.000001415 0.000000096 -0.000008842 -0.000001428 -0.000004504 0.000000486 -0.000003069 -0.000005079 0.000006445 -0.000000455 -0.000003584 -0.000005090 0.000002480 -0.000000976 -0.000012310 -0.000002526 -0.000006165 0.000002727 0.000000144 -0.000004117 -0.000006562 -0.000000646 0.000002148 0.000002350 -0.000000212 0.000005112 0.000007548 -0.000001372 0.000002683 0.000010650 0.000001037 0.000008641 0.000007416 0.000000191 0.000006448 0.000008215 0.000001961 0.000005685 -0.000002490 0.000003369 0.000008818 -0.000002234 0.000002205 0.000003140 -0.000006101 0.000002497 0.000006748 -0.000001675 -0.000001014 -0.000002554 0.000002579 -0.000001086 -0.000005026 -0.000001751 -0.000002857 -0.000004997 0.000005394 -0.000001115 -0.000001493 0.000002793 134.1137 AuxInfo=1/0/N:12,8,10,6,7,5;17,21,25,16;1/E:(2,3)(4,5);(1,2,3);/CRV:1.3,2.3,3.3,4.3,5.3,6.2;;1.3/rA:28C3HHHC2C3C3C3HC3HC3HHHNCHHHCHHHCHHH/rB:s1;s1;s1;;s5;s5;s6;s6;s7;s7;s8s10;s8;s10;s12;;s16;s17;s17;s17;s16;s21;s21;s21;s16;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-KIMIK2061 LMORAN ch3c6h5-nch33-ts_6311+Gd AM64L-G16RevA.03 78 C1[X(C10H17N)] RB3LYP 6-311+G(d) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d) 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 0 134.1137 AuxInfo=1/0/N:12,8,10,6,7,5;17,21,25,16;1/E:(2,3)(4,5);(1,2,3);/CRV:1.3,2.3,3.3,4.3,5.3,6.2;;1.3/rA:28C3HHHC2C3C3C3HC3HC3HHHNCHHHCHHHCHHH/rB:s1;s1;s1;;s5;s5;s6;s6;s7;s7;s8s10;s8;s10;s12;;s16;s17;s17;s17;s16;s21;s21;s21;s16;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; ch3c6h5-nch33-ts_6311+Gd 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 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 14 12 1 1 1 12 1 1 1 12 1 1 1 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 2 0 1 1 1 0 1 1 1 0 1 1 1 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /mnt/data/applications/G16/g16/l101.exe) Structure from the checkpoint file: "/scratch/Gau-20724.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 1 1 1 1 1 2 2 4 4 5 5 6 6 7 7 8 8 10 10 12 16 16 16 17 17 17 21 21 21 25 25 25 2 3 4 5 16 5 9 5 9 6 7 8 9 10 11 12 13 12 14 15 17 21 25 18 19 20 22 23 24 26 27 28 1.0773 1.0769 1.077 2.3922 1.8517 2.574 3.8662 2.46 2.5872 1.4083 1.41 1.4022 1.0945 1.4037 1.093 1.3981 1.0887 1.3974 1.0887 1.0864 1.4739 1.4738 1.4741 1.0904 1.0904 1.0942 1.0905 1.0905 1.0941 1.0904 1.0905 1.0941 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 3 4 1 5 1 5 1 1 2 2 2 4 4 6 5 5 8 5 5 10 6 6 12 2 2 4 7 7 12 8 8 10 1 1 1 17 17 21 16 16 16 18 18 19 16 16 16 22 22 23 16 16 16 26 26 27 1 1 1 1 1 1 1 2 2 4 4 5 5 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 16 16 16 16 16 16 17 17 17 17 17 17 21 21 21 21 21 21 25 25 25 25 25 25 3 4 16 4 5 16 16 9 9 9 9 6 7 4 6 7 6 7 7 8 9 9 10 11 11 12 13 13 4 6 6 12 14 14 10 15 15 17 21 25 21 25 25 18 19 20 19 20 20 22 23 24 23 24 24 26 27 28 27 28 28 118.4459 118.769 97.0198 118.3836 81.1418 97.0828 96.9257 38.0324 31.9603 107.6882 50.7237 111.2828 133.5744 43.1482 135.2051 110.0081 93.164 149.508 114.7731 123.4573 119.2371 117.3051 123.1697 119.7696 117.0607 119.7239 120.5165 119.7596 24.5019 73.5812 95.3304 119.9062 120.3714 119.7224 118.9698 120.5148 120.5154 107.781 107.554 107.6625 111.2269 111.2097 111.2074 109.3427 109.3226 110.6259 109.1204 109.2039 109.2027 109.3212 109.3136 110.6278 109.1097 109.2279 109.2178 109.3148 109.3306 110.6248 109.151 109.1841 109.2135 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A62 A63 5 5 1 1 16 16 3 3 -1 -2 178.2245 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 176.1981 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 3 4 16 2 3 16 3 3 6 6 6 7 7 7 2 2 2 3 3 3 4 4 4 9 9 9 1 1 5 5 9 9 9 1 1 5 5 1 1 2 2 4 4 7 7 1 1 2 2 4 4 6 6 5 5 9 9 5 5 8 8 5 5 11 11 6 6 13 13 7 7 14 14 1 1 1 21 21 21 25 25 25 1 1 1 17 17 17 25 25 25 1 1 1 17 17 17 21 21 21 1 1 1 1 1 1 1 1 5 5 5 5 5 5 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 2 2 2 4 4 4 5 5 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 5 5 5 9 9 9 9 5 5 5 9 9 9 9 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 9 9 9 9 9 9 6 7 17 21 25 17 21 25 17 21 25 17 21 25 17 21 25 4 6 7 4 6 4 6 2 6 7 2 6 2 6 8 9 8 9 8 9 8 9 10 11 10 11 10 11 10 11 12 13 12 13 2 4 2 4 12 14 12 14 10 15 10 15 8 15 8 15 18 19 20 18 19 20 18 19 20 22 23 24 22 23 24 22 23 24 26 27 28 26 27 28 26 27 28 -92.1143 63.9803 165.8805 -119.7233 36.3862 138.3219 -73.3897 99.0616 -132.2783 -12.8528 106.3216 39.5796 159.005 -81.8205 59.7684 179.7846 -60.2875 -60.1599 59.8563 179.7842 179.996 -59.9878 59.9401 -17.1426 -0.8706 -179.4069 -52.2489 156.1003 152.4737 0.8229 162.4709 -6.1255 -163.1886 30.7624 57.9856 -19.3087 7.9145 174.0893 -5.6657 -178.3791 1.8659 -167.3145 12.9305 0.1061 -179.6489 -172.3496 7.6053 178.7666 -1.2784 154.5261 -25.519 -0.0976 179.8574 -0.062 -179.9829 179.6975 -0.2235 -0.9123 -12.3197 179.3177 167.9103 0.0454 -179.9911 -179.9107 0.0529 0.0015 -179.9523 179.923 -0.0308 0.0063 179.9601 -179.9575 -0.0037 -59.8566 59.5469 179.838 -177.5248 -58.1214 62.1697 57.9336 177.3371 -62.3718 -59.8817 59.4905 179.7957 57.924 177.2962 -62.3985 -177.5331 -58.1609 62.1443 -59.5773 59.8515 -179.8397 -177.4392 -58.0104 62.2984 58.0082 177.437 -62.2541 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. saddle point 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. -0.03747 0.00007 0.00027 0.00056 0.00139 0.00272 0.00377 0.00389 0.00745 0.00886 0.01128 0.01271 0.01386 0.01768 0.01802 0.02165 0.02245 0.02301 0.02541 0.02955 0.03107 0.03361 0.03491 0.03714 0.04554 0.04756 0.04837 0.04845 0.04857 0.04866 0.04901 0.06814 0.07263 0.08298 0.10138 0.10773 0.11017 0.11348 0.12134 0.12169 0.12685 0.12909 0.12937 0.13967 0.16971 0.17647 0.17669 0.17992 0.18538 0.18921 0.19014 0.19287 0.23113 0.24396 0.27677 0.28869 0.31510 0.31875 0.31931 0.33161 0.33177 0.33451 0.33472 0.34073 0.34241 0.34253 0.34402 0.34610 0.34794 0.35112 0.35143 0.35316 0.36255 0.37383 0.38268 0.42849 0.43415 0.47264 R5 R4 D4 D2 D1 1 0.60420 -0.48601 -0.20584 0.20445 -0.19919 D5 R6 R8 A8 A3 Angle between quadratic step and forces= 82.13 degrees. 1 2 0.00002723 0.00000000 0.00000000 0.00000000 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 2.03590 2.03496 2.03524 4.52060 3.49916 4.86408 7.30614 4.64877 4.88911 2.66139 2.66459 2.64970 2.06825 2.65262 2.06555 2.64195 2.05732 2.64072 2.05735 2.05300 2.78531 2.78510 2.78568 2.06062 2.06063 2.06765 2.06075 2.06084 2.06755 2.06062 2.06066 2.06763 2.06727 2.07291 1.69332 2.06618 1.41619 1.69441 1.69167 0.66379 0.55781 1.87951 0.88530 1.94225 2.33131 0.75308 2.35977 1.92000 1.62602 2.60941 2.00317 2.15474 2.08108 2.04736 2.14972 2.09037 2.04309 2.08958 2.10341 2.09020 0.42764 1.28423 1.66383 2.09276 2.10088 2.08955 2.07641 2.10338 2.10339 1.88113 1.87717 1.87906 1.94128 1.94098 1.94094 1.90839 1.90804 1.93079 1.90451 1.90597 1.90595 1.90802 1.90788 1.93082 1.90432 1.90639 1.90621 1.90790 1.90818 1.93077 1.90504 1.90562 1.90613 3.11060 3.07524 -1.60770 1.11667 2.89516 -2.08957 0.63506 2.41417 -1.28089 1.72895 -2.30869 -0.22432 1.85566 0.69079 2.77516 -1.42804 1.04316 3.13783 -1.05221 -1.04999 1.04469 3.13783 3.14152 -1.04699 1.04615 -0.29919 -0.01520 -3.13124 -0.91192 2.72446 2.66117 0.01436 2.83565 -0.10691 -2.84818 0.53691 1.01204 -0.33700 0.13813 3.03843 -0.09889 -3.11330 0.03257 -2.92019 0.22568 0.00185 -3.13547 -3.00807 0.13274 3.12007 -0.02231 2.69699 -0.44539 -0.00170 3.13910 -0.00108 -3.14129 3.13631 -0.00390 -0.01592 -0.21502 3.12968 2.93059 0.00079 -3.14144 -3.14003 0.00092 0.00003 -3.14076 3.14025 -0.00054 0.00011 3.14090 -3.14085 -0.00006 -1.04469 1.03929 3.13877 -3.09839 -1.01441 1.08507 1.01113 3.09512 -1.08859 -1.04513 1.03830 3.13803 1.01097 3.09440 -1.08906 -3.09854 -1.01510 1.08462 -1.03982 1.04461 -3.13879 -3.09690 -1.01247 1.08731 1.01243 3.09686 -1.08654 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00002 -0.00000 0.00001 -0.00003 -0.00001 -0.00013 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 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 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00006 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00003 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 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 -0.00005 -0.00007 -0.00006 0.00003 0.00002 0.00002 -0.00008 -0.00005 -0.00002 -0.00001 -0.00002 0.00001 0.00002 0.00001 0.00005 0.00005 0.00005 0.00006 0.00006 0.00006 0.00006 0.00007 0.00006 0.00007 -0.00003 0.00003 0.00000 -0.00006 0.00009 0.00003 0.00006 -0.00000 0.00001 0.00002 -0.00004 0.00006 0.00000 0.00002 0.00002 0.00006 0.00006 -0.00000 -0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00004 -0.00004 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00000 -0.00003 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00001 0.00000 0.00000 0.00002 -0.00000 0.00001 -0.00003 -0.00001 -0.00013 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 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 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00006 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00003 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 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 -0.00005 -0.00007 -0.00006 0.00003 0.00002 0.00002 -0.00008 -0.00005 -0.00002 -0.00001 -0.00002 0.00001 0.00002 0.00001 0.00005 0.00005 0.00005 0.00006 0.00006 0.00006 0.00006 0.00007 0.00006 0.00007 -0.00003 0.00003 0.00000 -0.00006 0.00009 0.00003 0.00006 -0.00000 0.00001 0.00002 -0.00004 0.00006 0.00000 0.00002 0.00002 0.00006 0.00006 -0.00000 -0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00004 -0.00004 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00000 -0.00003 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 2.03590 2.03496 2.03525 4.52062 3.49915 4.86409 7.30611 4.64876 4.88899 2.66139 2.66459 2.64970 2.06825 2.65262 2.06555 2.64194 2.05732 2.64072 2.05735 2.05300 2.78532 2.78511 2.78568 2.06062 2.06063 2.06765 2.06075 2.06084 2.06755 2.06062 2.06066 2.06763 2.06726 2.07292 1.69332 2.06618 1.41619 1.69442 1.69167 0.66380 0.55782 1.87957 0.88531 1.94224 2.33132 0.75308 2.35976 1.92001 1.62599 2.60943 2.00317 2.15474 2.08108 2.04737 2.14971 2.09038 2.04310 2.08957 2.10341 2.09020 0.42764 1.28425 1.66385 2.09276 2.10088 2.08955 2.07642 2.10338 2.10339 1.88113 1.87717 1.87906 1.94128 1.94098 1.94093 1.90839 1.90804 1.93079 1.90451 1.90597 1.90595 1.90801 1.90788 1.93082 1.90432 1.90639 1.90621 1.90790 1.90818 1.93077 1.90504 1.90562 1.90613 3.11061 3.07523 -1.60775 1.11660 2.89510 -2.08953 0.63508 2.41420 -1.28097 1.72890 -2.30871 -0.22434 1.85565 0.69081 2.77518 -1.42803 1.04321 3.13789 -1.05216 -1.04993 1.04475 3.13788 3.14159 -1.04692 1.04622 -0.29913 -0.01522 -3.13121 -0.91191 2.72440 2.66126 0.01439 2.83571 -0.10691 -2.84817 0.53692 1.01200 -0.33694 0.13813 3.03845 -0.09886 -3.11325 0.03262 -2.92019 0.22568 0.00185 -3.13546 -3.00809 0.13271 3.12002 -0.02236 2.69698 -0.44540 -0.00170 3.13910 -0.00108 -3.14129 3.13631 -0.00390 -0.01595 -0.21502 3.12966 2.93059 0.00079 -3.14143 -3.14003 0.00093 0.00003 -3.14076 3.14025 -0.00054 0.00011 3.14089 -3.14085 -0.00007 -1.04465 1.03933 3.13880 -3.09836 -1.01437 1.08510 1.01117 3.09515 -1.08856 -1.04510 1.03834 3.13806 1.01100 3.09444 -1.08902 -3.09850 -1.01506 1.08466 -1.03978 1.04464 -3.13876 -3.09686 -1.01243 1.08735 1.01247 3.09690 -1.08650 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000000 0.000153 0.000027 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.217245e-11 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 1 1 1 1 1 2 2 4 4 5 5 6 6 7 7 8 8 10 10 12 16 16 16 17 17 17 21 21 21 25 25 25 2 3 4 5 16 5 9 5 9 6 7 8 9 10 11 12 13 12 14 15 17 21 25 18 19 20 22 23 24 26 27 28 1.0773 1.0769 1.077 2.3922 1.8517 2.574 3.8662 2.46 2.5872 1.4083 1.41 1.4022 1.0945 1.4037 1.093 1.3981 1.0887 1.3974 1.0887 1.0864 1.4739 1.4738 1.4741 1.0904 1.0904 1.0942 1.0905 1.0905 1.0941 1.0904 1.0905 1.0941 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 3 4 1 5 1 5 1 1 2 2 2 4 4 6 5 5 8 5 5 10 6 6 12 2 2 4 7 7 12 8 8 10 1 1 1 17 17 21 16 16 16 18 18 19 16 16 16 22 22 23 16 16 16 26 26 27 1 1 1 1 1 1 1 2 2 4 4 5 5 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 16 16 16 16 16 16 17 17 17 17 17 17 21 21 21 21 21 21 25 25 25 25 25 25 3 4 16 4 5 16 16 9 9 9 9 6 7 4 6 7 6 7 7 8 9 9 10 11 11 12 13 13 4 6 6 12 14 14 10 15 15 17 21 25 21 25 25 18 19 20 19 20 20 22 23 24 23 24 24 26 27 28 27 28 28 118.4459 118.769 97.0198 118.3836 81.1418 97.0828 96.9257 38.0324 31.9603 107.6882 50.7237 111.2828 133.5744 43.1482 135.2051 110.0081 93.164 149.508 114.7731 123.4573 119.2371 117.3051 123.1697 119.7696 117.0607 119.7239 120.5165 119.7596 24.5019 73.5812 95.3304 119.9062 120.3714 119.7224 118.9698 120.5148 120.5154 107.781 107.554 107.6625 111.2269 111.2097 111.2074 109.3427 109.3226 110.6259 109.1204 109.2039 109.2027 109.3212 109.3136 110.6278 109.1097 109.2279 109.2178 109.3148 109.3306 110.6248 109.151 109.1841 109.2135 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A62 5 1 16 3 -1 178.2245 -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 D97 D98 D99 3 4 16 2 3 16 3 3 6 6 6 7 7 7 2 2 2 3 3 3 4 4 4 9 9 9 1 1 5 5 9 9 9 1 1 5 5 1 1 2 2 4 4 7 7 1 1 2 2 4 4 6 6 5 5 9 9 5 5 8 8 5 5 11 11 6 6 13 13 7 7 14 14 1 1 1 21 21 21 25 25 25 1 1 1 17 17 17 25 25 25 1 1 1 17 17 17 21 21 1 1 1 1 1 1 1 1 5 5 5 5 5 5 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 2 2 2 4 4 4 5 5 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 5 5 5 9 9 9 9 5 5 5 9 9 9 9 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 9 9 9 9 9 9 6 7 17 21 25 17 21 25 17 21 25 17 21 25 17 21 25 4 6 7 4 6 4 6 2 6 7 2 6 2 6 8 9 8 9 8 9 8 9 10 11 10 11 10 11 10 11 12 13 12 13 2 4 2 4 12 14 12 14 10 15 10 15 8 15 8 15 18 19 20 18 19 20 18 19 20 22 23 24 22 23 24 22 23 24 26 27 28 26 27 28 26 27 -92.1143 63.9803 165.8805 -119.7233 36.3862 138.3219 -73.3897 99.0616 -132.2783 -12.8528 106.3216 39.5796 159.005 -81.8205 59.7684 179.7846 -60.2875 -60.1599 59.8563 179.7842 179.996 -59.9878 59.9401 -17.1426 -0.8706 -179.4069 -52.2489 156.1003 152.4737 0.8229 162.4709 -6.1255 -163.1886 30.7624 57.9856 -19.3087 7.9145 174.0893 -5.6657 -178.3791 1.8659 -167.3145 12.9305 0.1061 -179.6489 -172.3496 7.6053 178.7666 -1.2784 154.5261 -25.519 -0.0976 179.8574 -0.062 -179.9829 179.6975 -0.2235 -0.9123 -12.3197 179.3177 167.9103 0.0454 -179.9911 -179.9107 0.0529 0.0015 -179.9523 179.923 -0.0308 0.0063 179.9601 -179.9575 -0.0037 -59.8566 59.5469 179.838 -177.5248 -58.1214 62.1697 57.9336 177.3371 -62.3718 -59.8817 59.4905 179.7957 57.924 177.2962 -62.3985 -177.5331 -58.1609 62.1443 -59.5773 59.8515 -179.8397 -177.4392 -58.0104 62.2984 58.0082 177.437 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) (5D, 7F) 0.10000e-02 0.10000e-05 F 304 A 293 A 293 481 304 42 42 573.6320192354 28 28 28 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 -0.0214910675 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.077350 0.000000 1.076857 1.850819 0.000000 1.077004 1.854047 1.849923 0.000000 2.392199 2.573958 2.467562 2.460025 0.000000 3.186189 3.708584 3.090342 2.901313 1.408348 0.000000 3.515816 3.331230 3.570328 3.744057 1.410041 2.374002 0.000000 4.563460 4.996236 4.398183 4.286902 2.475259 1.402163 2.774426 0.000000 3.089795 3.866244 2.975568 2.587208 2.164951 1.094468 3.378837 2.138194 0.000000 4.802746 4.718932 4.752474 4.904930 2.474756 2.770115 1.403705 2.408282 3.863934 0.000000 3.690014 3.192159 3.836315 4.111749 2.171048 3.380559 1.093043 3.866588 4.307529 2.135685 0.000000 5.232945 5.413287 5.095279 5.129244 2.872059 2.421681 2.424693 1.398057 3.395269 1.397411 3.394258 0.000000 5.316339 5.876203 5.104038 4.919693 3.453243 2.168313 3.863059 1.088685 2.457294 3.396824 4.955271 2.156564 0.000000 5.680417 5.451952 5.642891 5.860524 3.452767 3.858766 2.168179 3.396696 4.952634 1.088702 2.451656 2.155599 4.298801 0.000000 6.314892 6.494799 6.146473 6.186523 3.958459 3.410801 3.413347 2.162696 4.291482 2.162120 4.289017 1.086400 2.490087 2.488846 0.000000 1.851673 2.253216 2.253895 2.251571 4.241118 4.894422 5.336613 6.291732 4.536040 6.646886 5.373856 7.059790 6.929352 7.498201 8.135743 0.000000 2.695931 2.742922 2.747058 3.467991 4.924574 5.758550 5.795039 7.104694 5.552589 7.135243 5.630971 7.712780 7.821340 7.871221 8.781514 1.473925 0.000000 2.847492 2.465580 3.066122 3.720300 4.860400 5.906765 5.510227 7.213403 5.886793 6.888233 5.152468 7.643621 8.038631 7.512682 8.711403 2.103848 1.090433 0.000000 2.844221 3.056303 2.466975 3.717996 4.803632 5.552621 5.647497 6.827096 5.366184 6.905974 5.552695 7.427497 7.513900 7.641936 8.462059 2.103600 1.090440 1.776812 0.000000 3.694377 3.760139 3.762152 4.336739 5.988014 6.765185 6.883611 8.125604 6.470261 8.226534 6.702882 8.782811 8.796666 8.962953 9.851534 2.122691 1.094152 1.780760 1.780753 0.000000 2.692023 3.466607 2.740115 2.738691 4.841495 5.107842 6.110718 6.460905 4.465646 7.291250 6.360297 7.446476 6.893714 8.240843 8.476978 1.473814 2.432610 3.373593 2.657470 2.710857 0.000000 2.842435 3.716233 2.461145 3.057278 4.721706 4.883114 5.970951 6.162853 4.244712 7.068409 6.287756 7.155630 6.553999 8.021722 8.150983 2.103534 2.655889 3.642033 2.412562 3.043264 1.090504 0.000000 2.838565 3.715487 3.052191 2.455940 4.711051 4.761898 6.065981 6.078244 3.983592 7.160576 6.447731 7.170658 6.407870 8.163437 8.171565 2.103471 3.373409 4.189469 3.642043 3.711167 1.090548 1.776840 0.000000 3.691367 4.337022 3.757836 3.754181 5.917104 6.197907 7.161922 7.546103 5.526214 8.367662 7.350107 8.540544 7.948992 9.302142 9.570213 2.122579 2.712669 3.711590 3.048495 2.530841 1.094101 1.781041 1.780966 0.000000 2.694084 2.745049 3.468469 2.740559 4.915188 5.622507 5.933187 7.008978 5.285431 7.264719 5.877647 7.736745 7.658470 8.072903 8.812598 1.474121 2.432614 2.656166 3.373480 2.712359 2.432488 3.373490 2.657416 2.710400 0.000000 2.841993 3.060803 3.716394 2.459526 4.788168 5.307907 5.890696 6.655392 4.879991 7.135964 5.978219 7.471398 7.219872 7.997471 8.518620 2.103666 3.373402 3.641812 4.189343 3.711578 2.656269 3.642279 2.413022 3.043613 1.090432 0.000000 2.844873 2.467028 3.720375 3.058889 4.849823 5.774198 5.652977 7.118758 5.636605 7.019953 5.417683 7.666378 7.880431 7.720806 8.741236 2.103882 2.656648 2.411987 3.641681 3.046743 3.373423 4.189564 3.642564 3.710232 1.090454 1.777160 0.000000 3.692977 3.761437 4.338349 3.756141 5.980014 6.645281 7.004898 8.038895 6.233466 8.343581 6.919466 8.804841 8.646627 9.147596 9.880521 2.122842 2.711799 3.044991 3.711655 2.531521 2.711331 3.710575 3.046880 2.528971 1.094144 1.780535 1.780876 0.000000 C10H17N 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 0 134.1137 AuxInfo=1/0/N:12,8,10,6,7,5;17,21,25,16;1/E:(2,3)(4,5);(1,2,3);/CRV:1.3,2.3,3.3,4.3,5.3,6.2;;1.3/rA:28C3HHHC2C3C3C3HC3HC3HHHNCHHHCHHHCHHH/rB:s1;s1;s1;;s5;s5;s6;s6;s7;s7;s8s10;s8;s10;s12;;s16;s17;s17;s17;s16;s21;s21;s21;s16;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.5852948 0.3636631 0.3422627 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= 293 RedAO= T EigKep= 2.84D-06 NBF= 293 NBsUse= 293 1.00D-06 EigRej= -1.00D+00 NBFU= 293 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= 304 304 304 304 304 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -446.042276898009 -446.042276898 1 4.439710445865e+02 -2.181894263307e+03 7.182595009417e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 393216000 LenX= 393026014 LenY= 392933157 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8639 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 393216000 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= 850000000 NMat= 84 IRICut= 210 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.21D-14 1.15D-09 XBig12= 2.41D+02 6.89D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.21D-14 1.15D-09 XBig12= 1.44D+01 7.29D-01. 84 vectors produced by pass 2 Test12= 1.21D-14 1.15D-09 XBig12= 1.13D-01 4.29D-02. 84 vectors produced by pass 3 Test12= 1.21D-14 1.15D-09 XBig12= 4.25D-04 2.52D-03. 84 vectors produced by pass 4 Test12= 1.21D-14 1.15D-09 XBig12= 7.98D-07 1.05D-04. 64 vectors produced by pass 5 Test12= 1.21D-14 1.15D-09 XBig12= 8.19D-10 3.32D-06. 9 vectors produced by pass 6 Test12= 1.21D-14 1.15D-09 XBig12= 8.45D-13 1.10D-07. 3 vectors produced by pass 7 Test12= 1.21D-14 1.15D-09 XBig12= 2.32D-15 9.30D-09. 2 vectors produced by pass 8 Test12= 1.21D-14 1.15D-09 XBig12= 3.68D-16 3.76D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 498 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 221.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 308.693 -4.150 207.316 1.880 0.306 147.628 285.992 -5.304 212.258 2.006 0.341 144.975 (Enter /mnt/data/applications/G16/g16/l716.exe) PT16480.500S 2020-03-31T11:25:03.000+02:00 -14.37191 -10.19897 -10.19178 -10.19177 -10.19174 -10.15730 -10.15715 -10.15622 -10.14758 -10.14659 -10.11141 -0.95908 -0.82735 -0.72206 -0.72127 -0.72125 -0.71321 -0.68903 -0.60436 -0.57591 -0.56522 -0.49297 -0.48789 -0.48779 -0.48114 -0.42890 -0.42682 -0.42416 -0.41460 -0.39803 -0.39710 -0.39447 -0.37999 -0.37754 -0.37749 -0.36385 -0.34845 -0.31631 -0.31316 -0.23903 -0.22874 -0.16404 0.00008 0.00418 0.01009 0.01732 0.02763 0.03171 0.03370 0.04015 0.04539 0.05440 0.05667 0.05730 0.06166 0.06500 0.06998 0.07237 0.07813 0.08775 0.09302 0.09857 0.10651 0.10910 0.11454 0.11581 0.12018 0.12161 0.14008 0.14313 0.14562 0.14949 0.15153 0.15673 0.16328 0.16544 0.17596 0.18194 0.18454 0.18791 0.19046 0.19204 0.20412 0.20898 0.21287 0.21600 0.21933 0.22368 0.22806 0.23023 0.23270 0.23766 0.24118 0.24342 0.24547 0.25177 0.25789 0.26382 0.26704 0.27307 0.27900 0.28537 0.29807 0.30476 0.31117 0.32018 0.32818 0.32902 0.34024 0.34493 0.35366 0.36233 0.37104 0.39429 0.40812 0.44852 0.46592 0.48824 0.51486 0.51834 0.52681 0.53351 0.53951 0.54320 0.54728 0.55042 0.55416 0.55557 0.56172 0.56798 0.58035 0.58485 0.60362 0.61009 0.62256 0.62527 0.62980 0.63709 0.64026 0.64560 0.65030 0.65501 0.66116 0.67195 0.68014 0.69746 0.70747 0.72360 0.72610 0.73336 0.74917 0.75716 0.76528 0.76887 0.78034 0.80168 0.82078 0.82699 0.84676 0.84902 0.85842 0.86589 0.87469 0.87707 0.88024 0.89694 0.91354 0.94154 0.97454 0.99679 1.02992 1.04091 1.05263 1.07420 1.08231 1.09050 1.12527 1.15604 1.17587 1.22703 1.22784 1.24283 1.26387 1.27212 1.37237 1.38550 1.41910 1.43581 1.44917 1.53569 1.54876 1.56415 1.57270 1.57676 1.59547 1.60360 1.61584 1.62065 1.63343 1.65292 1.67925 1.71603 1.75213 1.75658 1.76162 1.78439 1.78539 1.79686 1.79849 1.82965 1.84555 1.85614 1.86394 1.94035 1.95505 1.97969 2.00562 2.01261 2.02421 2.04845 2.23923 2.24541 2.25009 2.25730 2.29229 2.31189 2.35690 2.38549 2.39568 2.41307 2.42436 2.44149 2.46029 2.48731 2.48790 2.49779 2.50316 2.51681 2.53918 2.62420 2.63650 2.64394 2.66626 2.66853 2.71344 2.72870 2.73613 2.77951 2.79392 2.81042 2.87875 2.90253 2.93082 3.08706 3.12729 3.14582 3.15073 3.15245 3.15831 3.16660 3.17498 3.20600 3.22982 3.24393 3.30723 3.31081 3.31486 3.32678 3.38265 3.43581 3.46357 3.50003 3.51319 3.60826 3.63372 3.71645 4.02415 4.03627 4.21977 4.61201 4.61281 4.78966 23.30853 23.49700 23.53981 23.60697 23.61024 23.84781 23.87603 24.04028 24.04386 24.14426 35.45421 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 C H H H C C C C H C H C H H H N C H H H C H H H C H H H -0.872090 0.291320 0.302435 0.286550 -0.377244 -0.226775 -0.234699 -0.470815 0.210187 -0.328991 0.209385 -0.284626 0.232876 0.232672 0.241006 0.209923 -0.659583 0.289170 0.289923 0.282168 -0.688625 0.291825 0.289276 0.284176 -0.664332 0.289843 0.292671 0.282374 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 6 7 8 10 12 16 17 21 25 C C C C C C C N C C C 0.008216 -0.377244 -0.016588 -0.025315 -0.237939 -0.096319 -0.043620 0.209923 0.201678 0.176652 0.200555 -0.00000 -5.35289902e+00 2.99665638e-01 1.91121336e-01 3.08692660e+02 -4.14950824e+00 2.07315703e+02 1.88039510e+00 3.05845954e-01 1.47628140e+02 -591.4547 -20.0938 -15.1515 -0.0003 -0.0001 0.0001 10.1082 25.5538 33.3432 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -591.4545 19.7518 29.3710 35.0890 142.2349 147.1212 157.6786 176.2890 251.3969 288.3212 291.5910 358.3826 375.1684 383.7063 427.6834 464.0567 471.1865 475.4613 615.9793 629.6140 706.0329 724.3123 819.2999 870.8901 899.5152 972.3972 983.1616 991.9291 1009.2235 1019.1489 1019.5688 1054.2588 1059.5237 1085.5163 1088.9526 1090.5669 1141.1155 1154.5441 1155.7043 1169.2418 1195.8767 1262.0518 1277.2178 1307.5301 1308.5229 1342.8756 1369.8298 1377.1899 1440.1177 1456.2705 1457.2387 1482.4510 1489.3871 1490.0692 1490.6103 1492.6246 1512.0258 1513.9733 1515.7619 1582.4433 1587.0573 3037.1706 3037.5696 3043.9585 3047.5248 3062.6638 3114.5075 3114.9198 3116.3191 3126.3226 3131.6391 3131.9147 3139.8727 3142.6325 3143.3245 3165.1180 3317.0345 3318.0981 9.9389 3.5138 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