Gaussian 16 GINC-CIBELES2-252 LAMSABHI Optimization 8h2O-solo CONF3 water EM64L-G16RevC.01 4-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 24 24 40 40 272 (5D, 7F) 6-311+G(d,p) 66 66 C1[X(H16O8)] C1[X(H16O8)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 127.99519999999998 0 1 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2916,1.5397,-1.3225;1.3786,1.5997,-.3465;1.8426,2.242,-1.681;-1.3745,-1.6,-.3662;-1.5577,.3268,-1.5308;1.3046,1.3987,1.3981;1.9701,1.8144,1.9549;-1.3252,-1.3995,1.3805;-1.4748,-.4239,1.4484;1.4532,.423,1.4673;-1.9971,-1.8156,1.9293;-1.272,-1.5381,-1.3405;-1.8183,-2.2387,-1.7094;-1.5199,1.296,-1.4536;-.5663,1.4898,-1.5055;-1.525,1.2858,1.3414;-.5803,1.4588,1.498;-1.6111,1.3587,.3677;1.5412,-1.2954,-1.4331;.5882,-1.4886,-1.4978;1.5808,-.3263,-1.5101;1.504,-1.2862,1.3608;.5571,-1.459,1.5035;1.6045,-1.3588,.3884; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5083817/Gau-10630.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5083817/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-solo/water/CONF3 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 8h2O-solo CONF3 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 1 2 4 4 5 5 6 6 6 8 8 8 9 10 12 12 14 14 16 16 19 19 19 22 22 2 3 15 21 6 8 12 12 14 7 10 17 9 11 23 16 22 13 20 15 18 17 18 20 21 24 23 24 0.9818 0.962 1.8675 1.8976 1.7577 1.7589 0.9817 1.8962 0.973 0.9621 0.9894 1.8885 0.9894 0.9621 1.8872 1.7138 1.7132 0.962 1.8675 0.9745 1.8246 0.9731 0.9802 0.9745 0.973 1.8237 0.9731 0.9802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 2 2 2 3 3 15 12 2 2 2 7 7 10 4 4 4 9 9 11 4 4 4 5 5 13 5 5 15 9 9 17 6 20 20 21 1 10 10 23 8 1 1 1 1 1 1 5 6 6 6 6 6 6 8 8 8 8 8 8 12 12 12 12 12 12 14 14 14 16 16 16 17 19 19 19 21 22 22 22 23 3 15 21 15 21 21 14 7 10 17 10 17 17 9 11 23 11 23 23 5 13 20 13 20 20 15 18 18 17 18 18 16 21 24 24 19 23 24 24 22 105.9691 100.7918 98.3273 123.5645 126.4238 96.6421 164.9749 119.724 100.1307 95.2157 106.3625 130.2427 100.2287 100.1525 119.8385 95.1093 106.3656 100.2172 130.22 98.3908 105.9801 100.9128 126.3135 96.6351 123.5556 103.4053 96.4053 95.4675 97.9801 97.9775 103.406 162.709 103.4117 95.3568 96.4445 164.8909 98.0029 97.9706 103.4194 162.8232 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 1 8 8 6 1 14 12 19 1 8 8 6 1 14 12 19 2 4 9 10 15 18 20 24 2 4 9 10 15 18 20 24 6 12 16 22 14 16 19 22 6 12 16 22 14 16 19 22 4 1 5 5 8 2 6 2 4 1 5 5 8 2 6 2 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 167.4691 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 167.3186 172.5242 169.7279 166.8559 172.5945 166.898 173.1189 179.116 180.6652 187.2865 179.5307 181.2047 186.9941 181.206 172.4807 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 3 3 3 15 15 15 21 21 21 2 2 3 3 21 21 2 3 15 2 2 7 7 17 17 9 9 9 11 11 11 23 23 23 14 14 14 12 12 2 7 10 4 4 11 11 23 23 4 9 11 4 4 5 5 13 13 5 5 15 15 9 18 20 24 20 20 21 21 10 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 5 5 5 5 5 6 6 6 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 14 14 14 14 16 16 19 19 19 19 19 19 22 22 6 6 6 6 6 6 6 6 6 14 14 14 14 14 14 21 21 21 22 22 22 22 22 22 12 12 12 12 12 12 12 12 12 12 12 12 14 14 17 17 17 16 16 16 16 16 16 23 23 23 19 19 19 19 19 19 16 16 16 16 17 17 21 21 22 22 22 22 23 23 7 10 17 7 10 17 7 10 17 5 18 5 18 5 18 19 19 19 23 24 23 24 23 24 5 13 20 5 13 20 5 13 20 4 13 20 15 18 16 16 16 17 18 17 18 17 18 22 22 22 21 24 21 24 21 24 9 17 9 17 6 6 1 1 10 23 10 23 8 8 -17.1894 -132.3292 127.0216 -148.0206 96.8396 -3.8096 115.0187 -0.1211 -100.7703 -97.3323 -0.8702 145.0996 -118.4384 1.6042 98.0662 53.3263 170.2988 -48.6531 -101.4696 2.6704 132.9761 -122.8838 -5.5978 98.5423 -0.1088 -132.2401 96.8493 115.1053 -17.0259 -147.9365 -100.7272 127.1416 -3.769 53.4189 170.404 -48.6924 47.4886 -49.7107 51.2416 -171.912 -50.0586 -101.4953 2.6293 132.8157 -123.0597 -5.7312 98.3934 51.4788 -49.8207 -171.6491 -97.4553 -0.9651 1.5574 98.0475 144.841 -118.6689 3.9289 102.6447 -99.7875 -1.0716 49.7325 -50.4905 47.4207 -49.6745 -99.7799 -1.0393 3.9361 102.6767 49.4756 -50.7488 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 280 A 272 A 416 280 510.2238842752 24 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=141 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= 272 RedAO= T EigKep= 3.14D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Berny optimization. local minimum Step number 24 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00019 0.00184 0.00291 0.00550 0.00742 0.00793 0.01028 0.01341 0.01466 0.01559 0.01734 0.01989 0.02427 0.02676 0.02830 0.02902 0.03357 0.03551 0.03775 0.03792 0.04003 0.04084 0.04425 0.04472 0.04638 0.04791 0.05036 0.05367 0.05465 0.05481 0.05830 0.05882 0.06201 0.06272 0.06303 0.06355 0.06716 0.06945 0.07002 0.07419 0.07691 0.07961 0.08107 0.08275 0.09239 0.09276 0.10598 0.11321 0.12933 0.16301 0.38347 0.39448 0.40513 0.47236 0.47381 0.48303 0.48599 0.48953 0.49073 0.51323 0.51961 0.54322 0.55017 0.55043 0.55045 0.84051 -2.93406106e-07 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 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 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 1.85643 1.82301 3.49460 3.50012 3.39715 3.39794 1.85639 3.50014 1.84754 1.82311 1.86702 3.52392 1.86706 1.82311 3.52346 3.33841 3.33884 1.82300 3.49541 1.84684 3.47895 1.84680 1.85538 1.84680 1.84755 3.47959 1.84683 1.85533 1.86140 1.84984 1.77600 2.23472 2.17879 1.49543 2.94594 2.15634 1.77161 1.60704 1.86181 2.24453 1.73883 1.77158 2.15618 1.60752 1.86180 1.73889 2.24426 1.77616 1.86143 1.84938 2.17886 1.49542 2.23488 1.82174 1.69330 1.63809 1.72920 1.70992 1.81162 2.89077 1.82170 1.63848 1.69299 2.94586 1.72936 1.70938 1.81156 2.89071 2.84995 2.84905 2.97395 2.91652 2.93143 3.02287 2.93129 3.02433 3.11843 3.15844 3.29607 3.13717 3.10083 3.27389 3.10100 3.00686 -0.18661 -2.25435 2.29134 -2.65237 1.56307 -0.17442 2.12714 0.05940 -1.67809 -1.63959 0.04718 2.43718 -2.15924 0.11923 1.80600 0.61333 2.70937 -1.22714 -1.79504 0.02910 2.19654 -2.26251 -0.18070 1.64344 0.05956 -2.25430 1.56315 2.12704 -0.18681 -2.65255 -1.67805 2.29128 -0.17446 0.61349 2.70977 -1.22650 1.14146 -0.53101 1.05075 -2.83364 -0.73019 -1.79560 0.02868 2.19619 -2.26272 -0.18075 1.64352 1.05134 -0.72966 -2.83296 -1.63991 0.04662 0.11909 1.80562 2.43717 -2.15948 -0.00219 1.74104 -1.82767 -0.08444 0.81927 -0.93642 1.14209 -0.53070 -1.82796 -0.08461 -0.00249 1.74086 0.81891 -0.93624 0.00002 0.00002 -0.00001 0.00001 0.00003 0.00002 0.00003 0.00001 0.00002 0.00003 0.00005 -0.00001 0.00004 0.00003 -0.00001 -0.00001 -0.00002 0.00002 -0.00002 0.00004 0.00000 0.00003 0.00003 0.00005 0.00002 -0.00001 0.00003 0.00003 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00003 -0.00052 0.00056 -0.00056 -0.00050 -0.00001 0.00027 -0.00005 -0.00003 -0.00002 0.00055 -0.00005 -0.00003 0.00040 -0.00014 -0.00036 -0.00003 -0.00033 -0.00001 -0.00053 -0.00007 0.00000 -0.00002 -0.00006 -0.00070 -0.00006 0.00001 -0.00005 0.00002 -0.00010 0.00049 -0.00014 -0.00034 -0.00024 -0.00023 -0.00002 -0.00008 0.00000 0.00031 -0.00000 0.00005 -0.00033 -0.00003 0.00002 0.00013 0.00020 -0.00013 -0.00004 0.00023 -0.00017 -0.00030 0.00035 0.00001 0.00038 -0.00030 -0.00020 0.00035 0.00002 -0.00031 0.00001 -0.00023 0.00032 -0.00025 -0.00023 0.00053 0.00006 -0.00034 0.00024 0.00014 -0.00017 0.00012 0.00027 0.00031 0.00003 -0.00048 0.00012 -0.00031 -0.00008 -0.00022 0.00008 0.00035 -0.00002 0.00040 0.00006 0.00018 0.00019 -0.00051 -0.00038 -0.00038 -0.00018 -0.00006 -0.00005 0.00027 0.00063 -0.00014 0.00022 0.00011 0.00047 -0.00163 -0.00188 -0.00159 -0.00042 -0.00030 -0.00003 0.00008 -0.00049 -0.00037 0.00014 0.00038 -0.00015 0.00013 0.00037 -0.00016 0.00002 0.00027 -0.00027 -0.00172 -0.00200 -0.00189 0.00153 0.00174 -0.00085 -0.00102 -0.00081 -0.00040 -0.00036 -0.00001 0.00003 -0.00042 -0.00038 -0.00106 -0.00112 -0.00142 0.00032 0.00061 0.00012 0.00041 -0.00021 0.00008 0.00002 -0.00014 0.00002 -0.00014 0.00112 0.00081 0.00149 0.00163 0.00004 -0.00012 0.00005 -0.00011 0.00135 0.00085 -0.00002 0.00001 -0.00048 0.00040 0.00049 0.00032 -0.00001 0.00032 -0.00001 0.00001 0.00007 -0.00048 0.00005 0.00001 -0.00043 -0.00036 -0.00052 0.00001 -0.00060 0.00005 -0.00001 0.00004 0.00002 0.00005 -0.00001 -0.00019 0.00003 0.00004 0.00004 -0.00024 -0.00002 0.00007 0.00017 -0.00007 0.00016 -0.00024 0.00013 0.00019 -0.00003 0.00024 -0.00033 0.00012 -0.00024 0.00014 -0.00002 -0.00029 0.00026 -0.00008 0.00003 -0.00013 0.00016 -0.00005 0.00002 0.00001 -0.00009 -0.00015 -0.00015 0.00003 -0.00004 0.00009 0.00002 -0.00022 -0.00004 0.00018 -0.00020 0.00021 -0.00002 0.00009 -0.00031 -0.00024 0.00004 0.00029 0.00044 -0.00003 0.00043 -0.00017 -0.00009 -0.00004 -0.00025 -0.00023 0.00028 0.00002 0.00025 0.00002 -0.00042 -0.00030 0.00001 -0.00036 -0.00025 0.00006 -0.00024 -0.00013 0.00018 -0.00016 -0.00022 -0.00007 -0.00013 -0.00019 -0.00026 0.00028 0.00042 0.00054 -0.00014 -0.00015 0.00017 0.00016 0.00005 0.00005 -0.00009 -0.00025 -0.00018 -0.00016 -0.00032 -0.00025 0.00019 0.00003 0.00010 0.00030 0.00037 0.00044 -0.00045 -0.00027 -0.00045 -0.00038 -0.00060 -0.00005 -0.00009 0.00024 0.00019 0.00009 0.00004 -0.00065 -0.00078 -0.00063 -0.00008 -0.00010 -0.00017 -0.00019 -0.00007 -0.00009 0.00013 -0.00003 0.00014 -0.00002 0.00053 0.00056 -0.00052 -0.00029 0.00020 0.00001 0.00020 0.00001 0.00071 0.00055 -0.00002 -0.00002 -0.00100 0.00096 -0.00007 -0.00018 -0.00001 0.00060 -0.00006 -0.00002 0.00005 0.00007 0.00001 -0.00002 -0.00003 -0.00050 -0.00088 -0.00002 -0.00094 0.00003 -0.00055 -0.00003 0.00002 0.00003 -0.00008 -0.00090 -0.00003 0.00004 -0.00001 -0.00022 -0.00012 0.00056 0.00003 -0.00041 -0.00008 -0.00047 0.00011 0.00011 -0.00003 0.00055 -0.00033 0.00017 -0.00057 0.00011 0.00000 -0.00016 0.00047 -0.00021 -0.00001 0.00010 -0.00001 -0.00035 0.00037 0.00002 0.00029 -0.00045 -0.00035 0.00037 -0.00002 -0.00022 0.00003 -0.00045 0.00029 -0.00007 -0.00043 0.00074 0.00004 -0.00025 -0.00007 -0.00010 -0.00013 0.00041 0.00071 0.00028 0.00046 -0.00065 0.00003 -0.00035 -0.00034 -0.00044 0.00036 0.00036 0.00024 0.00042 -0.00036 -0.00012 0.00020 -0.00087 -0.00064 -0.00031 -0.00042 -0.00019 0.00014 0.00012 0.00041 -0.00021 0.00009 -0.00008 0.00022 -0.00136 -0.00146 -0.00105 -0.00056 -0.00045 0.00013 0.00024 -0.00043 -0.00033 0.00005 0.00014 -0.00033 -0.00003 0.00006 -0.00041 0.00022 0.00030 -0.00017 -0.00142 -0.00163 -0.00145 0.00108 0.00147 -0.00130 -0.00140 -0.00141 -0.00045 -0.00045 0.00023 0.00023 -0.00033 -0.00033 -0.00171 -0.00189 -0.00204 0.00025 0.00051 -0.00005 0.00022 -0.00027 -0.00001 0.00015 -0.00017 0.00016 -0.00017 0.00165 0.00136 0.00096 0.00135 0.00025 -0.00011 0.00025 -0.00011 0.00205 0.00139 1.85641 1.82299 3.49359 3.50108 3.39708 3.39776 1.85637 3.50074 1.84749 1.82309 1.86707 3.52399 1.86707 1.82308 3.52343 3.33791 3.33796 1.82298 3.49447 1.84688 3.47840 1.84677 1.85540 1.84683 1.84747 3.47869 1.84680 1.85537 1.86139 1.84962 1.77588 2.23528 2.17882 1.49502 2.94586 2.15587 1.77172 1.60715 1.86178 2.24508 1.73850 1.77175 2.15561 1.60762 1.86180 1.73873 2.24473 1.77596 1.86142 1.84947 2.17885 1.49506 2.23525 1.82176 1.69359 1.63763 1.72885 1.71029 1.81160 2.89055 1.82172 1.63803 1.69328 2.94579 1.72892 1.71012 1.81159 2.89047 2.84988 2.84895 2.97382 2.91693 2.93213 3.02314 2.93175 3.02368 3.11846 3.15809 3.29573 3.13673 3.10118 3.27425 3.10124 3.00728 -0.18696 -2.25447 2.29155 -2.65325 1.56243 -0.17474 2.12672 0.05921 -1.67796 -1.63947 0.04759 2.43696 -2.15916 0.11915 1.80622 0.61198 2.70791 -1.22820 -1.79560 0.02865 2.19667 -2.26227 -0.18114 1.64311 0.05961 -2.25416 1.56282 2.12701 -0.18676 -2.65296 -1.67784 2.29158 -0.17462 0.61208 2.70814 -1.22795 1.14254 -0.52954 1.04945 -2.83504 -0.73160 -1.79605 0.02822 2.19642 -2.26249 -0.18108 1.64319 1.04963 -0.73155 -2.83501 -1.63966 0.04714 0.11904 1.80584 2.43690 -2.15948 -0.00204 1.74087 -1.82751 -0.08461 0.82092 -0.93505 1.14305 -0.52935 -1.82771 -0.08472 -0.00224 1.74075 0.82096 -0.93485 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000012 0.001122 0.000323 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.466810e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 1 2 4 4 5 5 6 6 6 8 8 8 9 10 12 12 14 14 16 16 19 19 19 22 22 2 3 15 21 6 8 12 12 14 7 10 17 9 11 23 16 22 13 20 15 18 17 18 20 21 24 23 24 0.9824 0.9647 1.8493 1.8522 1.7977 1.7981 0.9824 1.8522 0.9777 0.9647 0.988 1.8648 0.988 0.9647 1.8645 1.7666 1.7668 0.9647 1.8497 0.9773 1.841 0.9773 0.9818 0.9773 0.9777 1.8413 0.9773 0.9818 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 15 12 2 2 2 7 7 10 4 4 4 9 9 11 4 4 4 5 5 13 5 5 15 9 9 17 6 20 20 21 1 10 10 23 8 1 1 1 1 1 1 5 6 6 6 6 6 6 8 8 8 8 8 8 12 12 12 12 12 12 14 14 14 16 16 16 17 19 19 19 21 22 22 22 23 3 15 21 15 21 21 14 7 10 17 10 17 17 9 11 23 11 23 23 5 13 20 13 20 20 15 18 18 17 18 18 16 21 24 24 19 23 24 24 22 106.6505 105.9881 101.7573 128.0401 124.8355 85.6819 168.7897 123.549 101.5057 92.0765 106.6739 128.6022 99.6279 101.5038 123.54 92.1038 106.6731 99.631 128.5868 101.7667 106.652 105.9615 124.8397 85.681 128.0494 104.3778 97.0189 93.8554 99.0757 97.9712 103.7981 165.6291 104.3755 93.8779 97.0014 168.7855 99.0849 97.9402 103.7945 165.6256 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 1 8 8 6 1 14 12 19 1 8 8 6 1 14 12 2 4 9 10 15 18 20 24 2 4 9 10 15 18 20 6 12 16 22 14 16 19 22 6 12 16 22 14 16 19 4 1 5 5 8 2 6 2 4 1 5 5 8 2 6 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 163.29 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 163.2386 170.3947 167.104 167.9584 173.1975 167.9508 173.2815 178.673 180.9655 188.851 179.7465 177.6642 187.58 177.6743 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 3 3 3 15 15 15 21 21 21 2 2 3 3 21 21 2 3 15 2 2 7 7 17 17 9 9 9 11 11 11 23 23 23 14 14 14 12 12 2 7 10 4 4 11 11 23 23 4 9 11 4 4 5 5 13 13 5 5 15 15 9 18 20 24 20 20 21 21 10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 5 5 5 5 5 6 6 6 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 14 14 14 14 16 16 19 19 19 19 19 19 22 6 6 6 6 6 6 6 6 6 14 14 14 14 14 14 21 21 21 22 22 22 22 22 22 12 12 12 12 12 12 12 12 12 12 12 12 14 14 17 17 17 16 16 16 16 16 16 23 23 23 19 19 19 19 19 19 16 16 16 16 17 17 21 21 22 22 22 22 23 7 10 17 7 10 17 7 10 17 5 18 5 18 5 18 19 19 19 23 24 23 24 23 24 5 13 20 5 13 20 5 13 20 4 13 20 15 18 16 16 16 17 18 17 18 17 18 22 22 22 21 24 21 24 21 24 9 17 9 17 6 6 1 1 10 23 10 23 8 -10.6918 -129.1649 131.2842 -151.9698 89.5571 -9.9937 121.8764 3.4033 -96.1476 -93.9416 2.7031 139.6399 -123.7154 6.8314 103.4761 35.1415 155.2356 -70.3102 -102.8483 1.6672 125.8523 -129.6322 -10.3535 94.162 3.4123 -129.1619 89.5619 121.8706 -10.7036 -151.9798 -96.1452 131.2806 -9.9956 35.1506 155.2581 -70.2735 65.4008 -30.4246 60.2035 -162.3557 -41.8368 -102.8803 1.643 125.8323 -129.6444 -10.3563 94.167 60.2372 -41.8062 -162.3169 -93.9599 2.6713 6.8231 103.4543 139.6398 -123.729 -0.1253 99.754 -104.7176 -4.8383 46.9405 -53.6527 65.4369 -30.4069 -104.7342 -4.8477 -0.1428 99.7437 46.9201 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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(BJ) -0.0238955506 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2916,1.5397,-1.3225;1.3786,1.5997,-.3465;1.8426,2.242,-1.681;-1.3745,-1.6,-.3662;-1.5577,.3268,-1.5308;1.3046,1.3987,1.3981;1.9701,1.8144,1.9549;-1.3252,-1.3995,1.3805;-1.4747,-.4239,1.4484;1.4532,.423,1.4673;-1.9971,-1.8156,1.9293;-1.272,-1.5381,-1.3405;-1.8183,-2.2387,-1.7094;-1.5199,1.296,-1.4536;-.5663,1.4898,-1.5056;-1.525,1.2858,1.3414;-.5803,1.4588,1.498;-1.611,1.3587,.3677;1.5412,-1.2954,-1.4331;.5882,-1.4885,-1.4978;1.5808,-.3263,-1.5101;1.504,-1.2862,1.3608;.5571,-1.459,1.5035;1.6045,-1.3588,.3884; 0.000000 0.981753 0.000000 0.962004 1.552083 0.000000 4.228554 4.221161 5.180777 0.000000 3.103666 3.412409 3.905492 2.258904 0.000000 2.724294 1.757661 3.237536 4.391181 4.233189 0.000000 3.358128 2.385808 3.663148 5.313369 5.177642 0.962142 0.000000 4.774240 4.391866 5.715729 1.758883 3.392702 3.840068 4.638770 0.000000 4.380214 3.931659 5.282567 2.164718 3.073468 3.323991 4.139240 0.989372 0.000000 3.009402 2.163363 3.656881 3.930639 4.250090 0.989431 1.562389 3.323902 3.047976 0.000000 5.713842 5.314008 6.651510 2.388173 4.093362 4.638412 5.377368 0.962131 1.562363 4.138701 0.000000 4.005619 4.226020 4.909801 0.981678 1.896229 4.771078 5.710480 2.725108 3.010080 4.376749 3.360751 0.000000 4.908936 5.177946 5.786244 1.552132 2.584896 5.713108 6.648795 3.239616 3.658311 5.280013 3.667591 0.961999 0.000000 2.825072 3.117561 3.500514 3.096852 0.972992 4.014993 4.905730 3.916125 3.373640 4.258286 4.620998 2.847152 3.556485 0.000000 1.867503 2.266714 2.529733 3.390945 1.528424 3.455351 4.302659 4.153780 3.635022 3.748903 4.977078 3.113421 3.938400 0.974528 0.000000 3.885109 3.373164 4.624987 3.356567 3.028290 2.832370 3.587653 2.693053 1.713778 3.103193 3.191740 3.902713 4.670726 2.795011 3.010982 0.000000 3.386130 2.694297 4.073136 3.669085 3.377924 1.888484 2.615290 2.956117 2.084922 2.282316 3.593719 4.185302 5.048902 3.101789 3.003747 0.973056 0.000000 3.363734 3.083168 4.111619 3.057555 2.161485 3.092583 3.943502 2.952217 2.089070 3.387364 3.558653 3.379997 4.159165 1.824607 2.148892 0.980247 1.532976 0.000000 2.848276 3.096608 3.558938 3.119708 3.499189 3.915345 4.618787 4.017925 4.261283 3.372376 4.908767 2.825145 3.500373 4.010790 3.493467 4.874659 4.547293 4.497110 0.000000 3.113825 3.389324 3.940115 2.268326 2.810960 4.151563 4.973914 3.457439 3.750906 3.632325 4.305327 1.867481 2.529617 3.492837 3.194301 4.497089 4.361993 4.052612 0.974516 0.000000 1.897642 2.259318 2.587342 3.415385 3.205808 3.392571 4.091467 4.237037 4.254245 3.072883 5.181591 3.104112 3.905264 3.499965 2.812194 4.513995 4.111660 4.068589 0.972954 1.528452 0.000000 3.902672 3.355393 4.670691 3.371463 4.509648 2.692538 3.191209 2.831558 3.102295 1.713199 3.586271 3.881548 4.622887 4.871571 4.495322 3.973709 3.449361 4.205383 2.794106 3.008468 3.028018 0.000000 4.185492 3.667845 5.048926 2.691949 4.107128 2.955766 3.593857 1.887245 2.280998 2.084745 2.613880 3.382304 4.070994 4.544043 4.360268 3.448996 3.131687 3.732377 3.101393 3.001560 3.378246 0.973094 0.000000 3.380337 3.056775 4.159962 3.082554 4.064984 2.951837 3.557638 3.093414 3.388135 2.088456 3.943938 3.360856 4.109827 4.494755 4.051411 4.206663 3.734102 4.210122 1.823680 2.146467 2.161194 0.980238 1.533139 0.000000 H16O8 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 0 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9688,-1.312,.4309;-2.0735,-.3361,.4073;-2.8368,-1.6662,.6469;2.0699,-.3729,-.3982;1.019,-1.5086,1.2475;-1.8895,1.4061,.2654;-2.669,1.9619,.1698;1.9084,1.3758,-.3014;1.4214,1.4588,.5557;-1.4016,1.4602,-.5937;2.694,1.9254,-.2212;1.9503,-1.3473,-.3964;2.8129,-1.7204,-.6015;.389,-1.4182,1.9835;-.4797,-1.4771,1.5457;.4015,1.3763,1.9306;-.4471,1.5258,1.4784;.4231,.4045,2.0578;-.4084,-1.4647,-1.947;.4593,-1.5225,-1.5071;-1.0399,-1.5285,-1.2096;-.3827,1.3292,-1.9647;.4678,1.479,-1.5163;-.4174,.355,-2.0673; 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0.000000 0.982383 0.000000 0.964693 1.561667 0.000000 4.445351 4.470574 5.392709 0.000000 3.142365 3.497580 3.964597 2.266660 0.000000 2.752954 1.797695 3.309937 4.552403 4.297039 0.000000 3.444672 2.465643 3.811298 5.456619 5.255129 0.964748 0.000000 4.898874 4.551476 5.852387 1.798110 3.410481 3.919794 4.672318 0.000000 4.467794 4.060216 5.395532 2.217648 3.114892 3.396042 4.164229 0.988008 0.000000 3.039835 2.217287 3.713254 4.061312 4.250159 0.987986 1.566467 3.396102 3.105876 0.000000 5.837579 5.455595 6.786890 2.465942 4.185185 4.672136 5.342511 0.964747 1.566476 4.164092 0.000000 4.205578 4.445513 5.098417 0.982359 1.852194 4.899808 5.838577 2.753261 3.039954 4.468984 3.444935 0.000000 5.098464 5.392892 5.960028 1.561661 2.530373 5.853323 6.787901 3.310451 3.713543 5.396732 3.811822 0.964692 0.000000 2.811978 3.172215 3.531118 3.119539 0.977678 4.094448 5.009431 3.941941 3.420559 4.274141 4.708259 2.817637 3.498808 0.000000 1.849260 2.320691 2.559102 3.477779 1.544509 3.537614 4.421703 4.211885 3.702544 3.770603 5.075167 3.157016 3.954941 0.977307 0.000000 3.801580 3.335891 4.591562 3.425120 3.054450 2.821928 3.553465 2.738620 1.766611 3.084876 3.264740 3.922106 4.702454 2.812893 3.006474 0.000000 3.292006 2.636671 4.035534 3.756756 3.396804 1.864777 2.579342 3.011113 2.149575 2.251617 3.648366 4.221405 5.097699 3.126709 3.006054 0.977287 0.000000 3.288351 3.067291 4.089897 3.112082 2.187452 3.115743 3.961953 2.986919 2.136810 3.377671 3.638706 3.383923 4.163112 1.840980 2.141562 0.981824 1.541676 0.000000 2.817620 3.119367 3.498755 3.172208 3.203937 3.942076 4.708452 4.093983 4.273534 3.420907 5.009019 2.812370 3.531619 3.713551 3.215529 4.741921 4.426227 4.304200 0.000000 3.157000 3.477737 3.954874 2.320717 2.517132 4.212334 5.075657 3.537398 3.770266 3.703211 4.421540 1.849689 2.559600 3.215675 2.965511 4.391840 4.276008 3.887220 0.977285 0.000000 1.852182 2.266536 2.530320 3.497501 2.940567 3.410530 4.185285 4.296403 4.249334 3.115158 5.254516 3.142575 3.964888 3.203770 2.516854 4.340381 3.952149 3.844743 0.977682 1.544471 0.000000 3.922099 3.424843 4.702402 3.336678 4.341041 2.738789 3.265040 2.821688 3.084659 1.766839 3.553084 3.802652 4.592677 4.742382 4.392057 3.930482 3.417804 4.122379 2.813237 3.007038 3.054730 0.000000 4.221121 3.756306 5.097397 2.637393 3.952621 3.011366 3.648786 1.864534 2.251453 2.149913 2.578962 3.292897 4.036480 4.426532 4.276044 3.417803 3.118311 3.659094 3.126787 3.006384 3.396789 0.977299 0.000000 3.383535 3.111338 4.162675 3.068003 3.845228 2.986536 3.638424 3.115410 3.377164 2.136562 3.961614 3.289461 4.091125 4.304378 3.887103 4.121916 3.658591 4.078660 1.841318 2.142180 2.187507 0.981796 1.541625 0.000000 H16O8 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 0 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0926,-1.283,.1887;-2.2295,-.3108,.1523;-2.9689,-1.6841,.2309;2.2306,-.3062,-.1529;.878,-1.5443,1.1795;-1.9616,1.461,.0093;-2.669,2.0955,-.1574;1.9581,1.4651,-.0071;1.348,1.5074,.7689;-1.3517,1.5062,-.7666;2.664,2.101,.1608;2.0958,-1.2785,-.1905;2.973,-1.6778,-.2333;.1654,-1.5153,1.8483;-.6596,-1.5533,1.3258;.0657,1.2934,1.9651;-.7089,1.4516,1.3906;.1083,.3152,2.0367;-.1621,-1.5125,-1.8508;.663,-1.5498,-1.3285;-.8744,-1.5441,-1.1819;-.0686,1.297,-1.9631;.7057,1.4557,-1.3883;-.1094,.3188,-2.0361; 0.9439666 0.8906065 0.8495908 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= 280 280 280 280 280 MxSgAt= 24 MxSgA2= 24. 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= 272 RedAO= T EigKep= 3.41D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 280 280 280 280 280 MxSgAt= 24 MxSgA2= 24. 1 4.47207551e-03 5.48160384e-01 -7.65301952e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 -0.001969606 -0.002072579 -0.001571706 0.000287665 0.000551010 0.002434061 0.001612577 0.001819457 -0.001636440 -0.000319398 -0.000609417 0.002442997 -0.000265755 -0.003679275 -0.000549573 -0.002309703 0.000741464 -0.000663328 0.001729394 0.001574462 0.001647140 0.002368226 -0.000674211 -0.000688463 -0.000553569 0.000782611 0.000626209 0.000497707 -0.000732975 0.000613685 -0.001769074 -0.001608638 0.001632564 0.001990554 0.002109256 -0.001548197 -0.001621363 -0.001833321 -0.001658520 -0.002292135 0.001880117 0.000160631 0.003419212 0.000682109 -0.000436509 -0.002217228 0.000622753 0.001261473 0.003499012 0.000789990 0.000678018 -0.000653636 0.000517201 -0.001929592 0.002337185 -0.001846811 0.000235330 -0.003435478 -0.000668124 -0.000498110 0.000253914 0.003641692 -0.000592157 0.002202032 -0.000665626 0.001351762 -0.003485260 -0.000790469 0.000655619 0.000694727 -0.000530678 -0.001966895 0.003679275 0.001679958 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -611.848781515789 -611.848782183697 -0.000000667908 -611.848782180319 0.000000003378 -611.848782193709 -0.000000013391 -611.848782193790 -0.000000000081 -611.848782193825 -0.000000000035 -611.848782194 6 6.097361481180e+02 -2.464961358927e+03 7.340654126882e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415415034 LenY= 1415336193 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT8734.100S Thu May 4 15:56:24 2023 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 O H H H H O H O H H H O H O H O H H O H H O H H -0.757382 0.409395 0.354909 0.409082 0.362612 -0.783617 0.355824 -0.783531 0.416140 0.416561 0.356008 -0.756937 0.354983 -0.720763 0.361089 -0.749046 0.369213 0.381210 -0.720232 0.360945 0.362356 -0.750018 0.369704 0.381493 -0.00000 -19.13028 -19.13027 -19.12968 -19.12967 -19.11476 -19.11476 -19.11321 -19.11320 -1.02973 -1.02253 -1.01663 -1.01078 -1.00769 -1.00211 -0.99485 -0.98929 -0.54979 -0.54792 -0.53435 -0.53409 -0.52324 -0.52322 -0.52031 -0.51905 -0.44608 -0.42525 -0.41634 -0.40256 -0.39584 -0.38972 -0.38426 -0.36724 -0.33321 -0.33125 -0.32753 -0.32494 -0.31918 -0.31884 -0.31415 -0.31244 0.00726 0.04268 0.05174 0.06598 0.07416 0.08924 0.10606 0.10633 0.11002 0.11960 0.13499 0.14970 0.15039 0.15901 0.15965 0.16500 0.16967 0.17491 0.18578 0.20039 0.21506 0.21525 0.22346 0.22423 0.23848 0.23975 0.24202 0.24928 0.25835 0.26462 0.26671 0.26737 0.26767 0.27396 0.28190 0.28419 0.28551 0.29026 0.30203 0.33818 0.36087 0.41528 0.42314 0.44384 0.46706 0.46859 0.48956 0.51943 0.52152 0.52776 0.54435 0.54610 0.55328 0.55880 0.56121 0.58397 0.58628 0.61524 0.62113 0.64517 0.64538 0.65877 0.67773 0.70764 0.92290 0.92555 0.93996 0.96004 0.96993 0.99257 1.00664 1.01789 1.03170 1.03522 1.03543 1.04270 1.04817 1.05149 1.05650 1.05785 1.07704 1.08876 1.09160 1.09618 1.10783 1.11399 1.12428 1.17710 1.21258 1.22458 1.26285 1.28752 1.28874 1.30286 1.30498 1.32587 1.33889 1.35686 1.35882 1.38368 1.38956 1.41036 1.43347 1.45068 1.45784 1.47219 1.48376 1.49022 1.51183 1.52442 1.54399 1.57256 1.58181 1.58632 1.61152 1.61180 1.62739 1.66855 1.67550 1.72536 1.73734 1.73863 1.76504 1.77064 1.78601 1.81907 1.83173 1.85216 2.04347 2.04538 2.05038 2.06686 2.15111 2.21302 2.23014 2.24905 2.34438 2.35210 2.35633 2.37514 2.38263 2.38664 2.42190 2.46767 2.53072 2.53936 2.54000 2.55317 2.66179 2.66793 2.67958 2.71670 2.73224 2.73315 2.76808 2.77223 2.78866 2.83247 2.85416 2.88369 3.06426 3.08163 3.09317 3.09373 3.10125 3.10727 3.11998 3.12165 3.13659 3.14677 3.15555 3.17248 3.18206 3.20046 3.20608 3.21397 3.28238 3.30654 3.32943 3.33283 3.34781 3.36304 3.36739 3.42066 3.68446 3.69886 3.70456 3.71333 3.72281 3.73285 3.76927 3.78248 3.90685 3.90796 3.91876 3.93016 3.94039 3.94425 3.96493 3.96794 4.99222 5.01587 5.01946 5.02122 5.03580 5.04125 5.05558 5.08308 5.35546 5.37460 5.42575 5.42929 5.45730 5.48805 5.49235 5.54611 5.64395 5.65451 5.65896 5.66345 5.68582 5.73408 5.74118 5.79265 49.90460 49.92017 49.92272 49.92345 49.93202 49.93272 49.94876 49.98306 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 O H H H H O H O H H H O H O H O H H O H H O H H -0.758804 0.396402 0.367212 0.396229 0.381021 -0.770434 0.364764 -0.770389 0.404528 0.404506 0.364724 -0.758682 0.367243 -0.747608 0.369401 -0.759638 0.376745 0.376438 -0.747577 0.369369 0.380990 -0.759642 0.376791 0.376409 -0.00000 -1.30387132e-03 6.92878336e-01 7.91245773e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0033 1.7611 0.0020 1.7611 -21.0849 -54.8152 -83.4194 0.0339 -1.0932 0.0243 32.0216 -1.7087 -30.3129 0.0339 -1.0932 0.0243 -0.0065 22.1307 0.0155 -0.0327 0.9832 -0.0167 0.0073 2.5334 0.0354 8.2263 -385.8351 -672.0772 -836.3628 -0.1456 -3.8751 0.4772 0.2856 -10.6372 -0.0629 -89.4262 -231.5558 -321.8349 0.1194 -2.4234 0.1187 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -611.8487822 5.256E-9 2.896E-5 -0.994591,2.2648458,-1.2702548,23.128399,0.0095901,0.1660502 C01 [X(H16O8)] -0.0046311 0.0003458 0.6928645 -0.000002295 0.000010050 -0.000023542 0.000003194 0.000008046 0.000001304 0.000019549 0.000008718 -0.000010988 -0.000010039 -0.000006131 0.000010211 0.000023228 -0.000005293 -0.000002494 -0.000053090 0.000048288 0.000004223 0.000042115 0.000006450 -0.000003994 0.000053146 -0.000044857 -0.000002850 0.000011357 0.000058531 0.000008222 -0.000014535 -0.000070681 0.000014477 -0.000042821 -0.000007809 -0.000005139 0.000013370 -0.000007275 -0.000020321 -0.000017826 -0.000009041 -0.000013812 -0.000049015 0.000012843 -0.000006522 0.000054563 0.000005588 0.000018387 -0.000034864 0.000027118 -0.000002109 0.000046728 -0.000047828 0.000047429 0.000005197 -0.000009997 -0.000028335 0.000053010 -0.000008330 -0.000002640 -0.000064127 -0.000008547 0.000018200 -0.000019814 0.000003477 -0.000003445 0.000036121 -0.000013641 -0.000006641 -0.000045901 0.000053596 0.000051077 -0.000007249 -0.000003274 -0.000040697 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3267,1.6389,-1.2777;1.441,1.7105,-.3046;1.9078,2.2994,-1.6736;-1.437,-1.7104,-.3263;-1.4473,.1902,-1.5614;1.3451,1.4156,1.4661;1.9518,1.8077,2.1056;-1.3654,-1.416,1.4461;-1.5003,-.4382,1.489;1.4794,.4378,1.5106;-1.981,-1.8083,2.0769;-1.3094,-1.6379,-1.2976;-1.8849,-2.2981,-1.7021;-1.4339,1.1673,-1.5306;-.4847,1.398,-1.5615;-1.4688,1.3155,1.2782;-.5187,1.4736,1.4434;-1.5429,1.3363,.2994;1.4549,-1.1662,-1.5109;.5063,-1.397,-1.5555;1.4686,-.189,-1.5409;1.4506,-1.3161,1.2983;.4982,-1.4742,1.4499;1.5385,-1.3358,.3206; Gaussian 16 GINC-CIBELES2-252 LAMSABHI Optimization 8h2O-solo CONF3 water EM64L-G16RevC.01 66 C1[X(H16O8)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3267,1.6389,-1.2777;1.441,1.7105,-.3046;1.9078,2.2994,-1.6736;-1.437,-1.7104,-.3263;-1.4473,.1902,-1.5614;1.3451,1.4156,1.4661;1.9518,1.8077,2.1056;-1.3654,-1.416,1.4461;-1.5003,-.4382,1.489;1.4794,.4378,1.5106;-1.981,-1.8083,2.0769;-1.3094,-1.6379,-1.2976;-1.8849,-2.2981,-1.7021;-1.4339,1.1673,-1.5306;-.4847,1.398,-1.5615;-1.4688,1.3155,1.2782;-.5187,1.4736,1.4434;-1.5429,1.3363,.2994;1.4549,-1.1662,-1.5109;.5063,-1.397,-1.5555;1.4686,-.189,-1.5409;1.4506,-1.3161,1.2983;.4982,-1.4742,1.4499;1.5385,-1.3358,.3206; Optimization 8h2O-solo CONF3 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-solo/water/CONF3/opt-b3lyp.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 1 1 1 1 2 4 4 5 5 6 6 6 8 8 8 9 10 12 12 14 14 16 16 19 19 19 22 22 2 3 15 21 6 8 12 12 14 7 10 17 9 11 23 16 22 13 20 15 18 17 18 20 21 24 23 24 0.9824 0.9647 1.8493 1.8522 1.7977 1.7981 0.9824 1.8522 0.9777 0.9647 0.988 1.8648 0.988 0.9647 1.8645 1.7666 1.7668 0.9647 1.8497 0.9773 1.841 0.9773 0.9818 0.9773 0.9777 1.8413 0.9773 0.9818 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 15 12 2 2 2 7 7 10 4 4 4 9 9 11 4 4 4 5 5 13 5 5 15 9 9 17 6 20 20 21 1 10 10 23 8 1 1 1 1 1 1 5 6 6 6 6 6 6 8 8 8 8 8 8 12 12 12 12 12 12 14 14 14 16 16 16 17 19 19 19 21 22 22 22 23 3 15 21 15 21 21 14 7 10 17 10 17 17 9 11 23 11 23 23 5 13 20 13 20 20 15 18 18 17 18 18 16 21 24 24 19 23 24 24 22 106.6505 105.9881 101.7573 128.0401 124.8355 85.6819 168.7897 123.549 101.5057 92.0765 106.6739 128.6022 99.6279 101.5038 123.54 92.1038 106.6731 99.631 128.5868 101.7667 106.652 105.9615 124.8397 85.681 128.0494 104.3778 97.0189 93.8554 99.0757 97.9712 103.7981 165.6291 104.3755 93.8779 97.0014 168.7855 99.0849 97.9402 103.7945 165.6256 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 1 8 8 6 1 14 12 19 1 8 8 6 1 14 12 19 2 4 9 10 15 18 20 24 2 4 9 10 15 18 20 24 6 12 16 22 14 16 19 22 6 12 16 22 14 16 19 22 4 1 5 5 8 2 6 2 4 1 5 5 8 2 6 2 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 163.29 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 163.2386 170.3947 167.104 167.9584 173.1975 167.9508 173.2815 178.673 180.9655 188.851 179.7465 177.6642 187.58 177.6743 172.2804 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 3 3 3 15 15 15 21 21 21 2 2 3 3 21 21 2 3 15 2 2 7 7 17 17 9 9 9 11 11 11 23 23 23 14 14 14 12 12 2 7 10 4 4 11 11 23 23 4 9 11 4 4 5 5 13 13 5 5 15 15 9 18 20 24 20 20 21 21 10 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 5 5 5 5 5 6 6 6 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 14 14 14 14 16 16 19 19 19 19 19 19 22 22 6 6 6 6 6 6 6 6 6 14 14 14 14 14 14 21 21 21 22 22 22 22 22 22 12 12 12 12 12 12 12 12 12 12 12 12 14 14 17 17 17 16 16 16 16 16 16 23 23 23 19 19 19 19 19 19 16 16 16 16 17 17 21 21 22 22 22 22 23 23 7 10 17 7 10 17 7 10 17 5 18 5 18 5 18 19 19 19 23 24 23 24 23 24 5 13 20 5 13 20 5 13 20 4 13 20 15 18 16 16 16 17 18 17 18 17 18 22 22 22 21 24 21 24 21 24 9 17 9 17 6 6 1 1 10 23 10 23 8 8 -10.6918 -129.1649 131.2842 -151.9698 89.5571 -9.9937 121.8764 3.4033 -96.1476 -93.9416 2.7031 139.6399 -123.7154 6.8314 103.4761 35.1415 155.2356 -70.3102 -102.8483 1.6672 125.8523 -129.6322 -10.3535 94.162 3.4123 -129.1619 89.5619 121.8706 -10.7036 -151.9798 -96.1452 131.2806 -9.9956 35.1506 155.2581 -70.2735 65.4008 -30.4246 60.2035 -162.3557 -41.8368 -102.8803 1.643 125.8323 -129.6444 -10.3563 94.167 60.2372 -41.8062 -162.3169 -93.9599 2.6713 6.8231 103.4543 139.6398 -123.729 -0.1253 99.754 -104.7176 -4.8383 46.9405 -53.6527 65.4369 -30.4069 -104.7342 -4.8477 -0.1428 99.7437 46.9201 -53.6425 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00014 0.00019 0.00021 0.00021 0.00063 0.00074 0.00136 0.00166 0.00217 0.00236 0.00281 0.00339 0.00448 0.00462 0.00497 0.00537 0.00578 0.00680 0.00724 0.00765 0.00789 0.00861 0.00891 0.00909 0.00939 0.00981 0.01045 0.01086 0.01161 0.01167 0.01220 0.01251 0.01266 0.01340 0.01347 0.01491 0.01527 0.01553 0.01676 0.01745 0.01859 0.02012 0.03683 0.03989 0.04005 0.04407 0.04558 0.04657 0.04918 0.05065 0.32188 0.34313 0.35095 0.41561 0.42369 0.43040 0.44003 0.44055 0.44216 0.46310 0.47298 0.48166 0.52852 0.52853 0.52862 0.52863 Angle between quadratic step and forces= 79.21 degrees. 1 2 3 0.00233328 0.00000651 0.00000000 0.00002394 0.00000598 0.00000598 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 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 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 1.85643 1.82301 3.49460 3.50012 3.39715 3.39794 1.85639 3.50014 1.84754 1.82311 1.86702 3.52392 1.86706 1.82311 3.52346 3.33841 3.33884 1.82300 3.49541 1.84684 3.47895 1.84680 1.85538 1.84680 1.84755 3.47959 1.84683 1.85533 1.86140 1.84984 1.77600 2.23472 2.17879 1.49543 2.94594 2.15634 1.77161 1.60704 1.86181 2.24453 1.73883 1.77158 2.15618 1.60752 1.86180 1.73889 2.24426 1.77616 1.86143 1.84938 2.17886 1.49542 2.23488 1.82174 1.69330 1.63809 1.72920 1.70992 1.81162 2.89077 1.82170 1.63848 1.69299 2.94586 1.72936 1.70938 1.81156 2.89071 2.84995 2.84905 2.97395 2.91652 2.93143 3.02287 2.93129 3.02433 3.11843 3.15844 3.29607 3.13717 3.10083 3.27389 3.10100 3.00686 -0.18661 -2.25435 2.29134 -2.65237 1.56307 -0.17442 2.12714 0.05940 -1.67809 -1.63959 0.04718 2.43718 -2.15924 0.11923 1.80600 0.61333 2.70937 -1.22714 -1.79504 0.02910 2.19654 -2.26251 -0.18070 1.64344 0.05956 -2.25430 1.56315 2.12704 -0.18681 -2.65255 -1.67805 2.29128 -0.17446 0.61349 2.70977 -1.22650 1.14146 -0.53101 1.05075 -2.83364 -0.73019 -1.79560 0.02868 2.19619 -2.26272 -0.18075 1.64352 1.05134 -0.72966 -2.83296 -1.63991 0.04662 0.11909 1.80562 2.43717 -2.15948 -0.00219 1.74104 -1.82767 -0.08444 0.81927 -0.93642 1.14209 -0.53070 -1.82796 -0.08461 -0.00249 1.74086 0.81891 -0.93624 0.00002 0.00002 -0.00001 0.00001 0.00003 0.00002 0.00003 0.00001 0.00002 0.00003 0.00005 -0.00001 0.00004 0.00003 -0.00001 -0.00001 -0.00002 0.00002 -0.00002 0.00004 0.00000 0.00003 0.00003 0.00005 0.00002 -0.00001 0.00003 0.00003 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00003 -0.00149 0.00148 0.00116 0.00046 0.00009 0.00121 -0.00003 0.00006 0.00024 0.00050 0.00019 0.00007 0.00077 -0.00090 -0.00155 0.00003 -0.00226 0.00012 -0.00129 0.00001 0.00014 0.00016 -0.00005 -0.00173 -0.00001 0.00017 0.00020 -0.00147 0.00002 0.00242 0.00139 -0.00342 0.00041 -0.00505 -0.00059 0.00318 -0.00025 0.00455 -0.00249 -0.00022 -0.00511 0.00272 -0.00024 -0.00253 0.00477 -0.00021 0.00026 -0.00068 0.00128 -0.00340 0.00199 0.00023 0.00052 0.00084 -0.00006 -0.00043 0.00010 -0.00109 0.00027 0.00033 0.00046 0.00032 -0.00018 0.00033 0.00019 -0.00104 -0.00014 -0.00020 0.00054 0.00068 0.00122 0.00198 0.00133 0.00027 0.00035 -0.00051 -0.00017 0.00044 -0.00042 -0.00050 -0.00065 0.00213 -0.00326 0.00063 0.00278 -0.00509 -0.00119 0.00095 -0.00150 0.00239 0.00454 -0.00131 -0.00058 -0.00192 -0.00119 -0.00186 -0.00113 -0.01214 -0.01095 -0.00997 -0.00354 -0.00329 0.00310 0.00335 -0.00057 -0.00032 0.00232 0.00076 -0.00123 -0.00114 -0.00270 -0.00469 0.00457 0.00301 0.00102 -0.01209 -0.01111 -0.01074 0.01231 0.01125 -0.01894 -0.01885 -0.01873 -0.00299 -0.00293 0.00341 0.00347 -0.00046 -0.00040 -0.01928 -0.01937 -0.01961 -0.00104 -0.00049 -0.00184 -0.00129 -0.00227 -0.00172 0.00019 0.00023 -0.00021 -0.00017 0.01853 0.01899 0.01161 0.01110 0.00010 0.00013 0.00050 0.00053 0.01915 0.01881 0.00005 0.00003 -0.00149 0.00148 0.00116 0.00046 0.00009 0.00121 -0.00003 0.00006 0.00024 0.00050 0.00019 0.00007 0.00077 -0.00090 -0.00155 0.00003 -0.00226 0.00012 -0.00128 0.00001 0.00014 0.00016 -0.00005 -0.00172 -0.00001 0.00017 0.00020 -0.00148 0.00001 0.00241 0.00139 -0.00342 0.00040 -0.00506 -0.00060 0.00318 -0.00026 0.00456 -0.00250 -0.00022 -0.00512 0.00273 -0.00025 -0.00254 0.00479 -0.00021 0.00026 -0.00068 0.00128 -0.00340 0.00199 0.00022 0.00052 0.00084 -0.00007 -0.00043 0.00010 -0.00111 0.00027 0.00033 0.00045 0.00031 -0.00019 0.00033 0.00019 -0.00107 -0.00014 -0.00020 0.00054 0.00068 0.00122 0.00198 0.00133 0.00026 0.00035 -0.00051 -0.00016 0.00044 -0.00042 -0.00050 -0.00066 0.00214 -0.00325 0.00063 0.00279 -0.00508 -0.00119 0.00096 -0.00149 0.00239 0.00455 -0.00131 -0.00058 -0.00191 -0.00118 -0.00186 -0.00113 -0.01214 -0.01094 -0.00997 -0.00354 -0.00329 0.00310 0.00335 -0.00056 -0.00031 0.00232 0.00075 -0.00123 -0.00113 -0.00269 -0.00468 0.00458 0.00302 0.00103 -0.01209 -0.01110 -0.01074 0.01231 0.01126 -0.01895 -0.01883 -0.01873 -0.00299 -0.00293 0.00342 0.00348 -0.00046 -0.00040 -0.01929 -0.01937 -0.01960 -0.00104 -0.00049 -0.00184 -0.00129 -0.00227 -0.00172 0.00019 0.00021 -0.00021 -0.00019 0.01854 0.01899 0.01161 0.01110 0.00010 0.00012 0.00050 0.00052 0.01915 0.01882 1.85648 1.82303 3.49310 3.50160 3.39831 3.39840 1.85647 3.50135 1.84751 1.82317 1.86727 3.52442 1.86725 1.82317 3.52423 3.33751 3.33729 1.82303 3.49315 1.84696 3.47766 1.84681 1.85552 1.84696 1.84750 3.47786 1.84682 1.85550 1.86161 1.84837 1.77601 2.23714 2.18019 1.49201 2.94633 2.15127 1.77101 1.61022 1.86155 2.24909 1.73634 1.77136 2.15106 1.61024 1.86155 1.73635 2.24905 1.77595 1.86169 1.84870 2.18015 1.49202 2.23688 1.82196 1.69382 1.63893 1.72912 1.70949 1.81172 2.88966 1.82197 1.63881 1.69345 2.94618 1.72916 1.70971 1.81174 2.88964 2.84981 2.84885 2.97448 2.91719 2.93265 3.02485 2.93263 3.02459 3.11878 3.15793 3.29591 3.13761 3.10040 3.27339 3.10035 3.00900 -0.18986 -2.25372 2.29413 -2.65745 1.56187 -0.17346 2.12566 0.06179 -1.67354 -1.64090 0.04660 2.43526 -2.16043 0.11738 1.80487 0.60120 2.69843 -1.23711 -1.79858 0.02580 2.19964 -2.25916 -0.18127 1.64312 0.06188 -2.25355 1.56192 2.12592 -0.18951 -2.65723 -1.67347 2.29429 -0.17343 0.60140 2.69866 -1.23724 1.15377 -0.51975 1.03180 -2.85247 -0.74892 -1.79859 0.02575 2.19960 -2.25924 -0.18122 1.64312 1.03205 -0.74903 -2.85256 -1.64095 0.04613 0.11724 1.80433 2.43490 -2.16120 -0.00199 1.74125 -1.82787 -0.08463 0.83780 -0.91743 1.15370 -0.51960 -1.82785 -0.08449 -0.00199 1.74137 0.83806 -0.91742 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000012 0.007369 0.002335 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.047833e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 280 A 272 A 272 416 280 40 40 509.3264625758 24 24 24 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=141 Grimme-D3(BJ) -0.0238773185 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.982383 0.000000 0.964693 1.561667 0.000000 4.445351 4.470574 5.392709 0.000000 3.142365 3.497580 3.964597 2.266660 0.000000 2.752954 1.797695 3.309937 4.552403 4.297039 0.000000 3.444672 2.465643 3.811298 5.456619 5.255129 0.964748 0.000000 4.898874 4.551476 5.852387 1.798110 3.410481 3.919794 4.672318 0.000000 4.467794 4.060216 5.395532 2.217648 3.114892 3.396042 4.164229 0.988008 0.000000 3.039835 2.217287 3.713254 4.061312 4.250159 0.987986 1.566467 3.396102 3.105876 0.000000 5.837579 5.455595 6.786890 2.465942 4.185185 4.672136 5.342511 0.964747 1.566476 4.164092 0.000000 4.205578 4.445513 5.098417 0.982359 1.852194 4.899808 5.838577 2.753261 3.039954 4.468984 3.444935 0.000000 5.098464 5.392892 5.960028 1.561661 2.530373 5.853323 6.787901 3.310451 3.713543 5.396732 3.811822 0.964692 0.000000 2.811978 3.172215 3.531118 3.119539 0.977678 4.094448 5.009431 3.941941 3.420559 4.274141 4.708259 2.817637 3.498808 0.000000 1.849260 2.320691 2.559102 3.477779 1.544509 3.537614 4.421703 4.211885 3.702544 3.770603 5.075167 3.157016 3.954941 0.977307 0.000000 3.801580 3.335891 4.591562 3.425120 3.054450 2.821928 3.553465 2.738620 1.766611 3.084876 3.264740 3.922106 4.702454 2.812893 3.006474 0.000000 3.292006 2.636671 4.035534 3.756756 3.396804 1.864777 2.579342 3.011113 2.149575 2.251617 3.648366 4.221405 5.097699 3.126709 3.006054 0.977287 0.000000 3.288351 3.067291 4.089897 3.112082 2.187452 3.115743 3.961953 2.986919 2.136810 3.377671 3.638706 3.383923 4.163112 1.840980 2.141562 0.981824 1.541676 0.000000 2.817620 3.119367 3.498755 3.172208 3.203937 3.942076 4.708452 4.093983 4.273534 3.420907 5.009019 2.812370 3.531619 3.713551 3.215529 4.741921 4.426227 4.304200 0.000000 3.157000 3.477737 3.954874 2.320717 2.517132 4.212334 5.075657 3.537398 3.770266 3.703211 4.421540 1.849689 2.559600 3.215675 2.965511 4.391840 4.276008 3.887220 0.977285 0.000000 1.852182 2.266536 2.530320 3.497501 2.940567 3.410530 4.185285 4.296403 4.249334 3.115158 5.254516 3.142575 3.964888 3.203770 2.516854 4.340381 3.952149 3.844743 0.977682 1.544471 0.000000 3.922099 3.424843 4.702402 3.336678 4.341041 2.738789 3.265040 2.821688 3.084659 1.766839 3.553084 3.802652 4.592677 4.742382 4.392057 3.930482 3.417804 4.122379 2.813237 3.007038 3.054730 0.000000 4.221121 3.756306 5.097397 2.637393 3.952621 3.011366 3.648786 1.864534 2.251453 2.149913 2.578962 3.292897 4.036480 4.426532 4.276044 3.417803 3.118311 3.659094 3.126787 3.006384 3.396789 0.977299 0.000000 3.383535 3.111338 4.162675 3.068003 3.845228 2.986536 3.638424 3.115410 3.377164 2.136562 3.961614 3.289461 4.091125 4.304378 3.887103 4.121916 3.658591 4.078660 1.841318 2.142180 2.187507 0.981796 1.541625 0.000000 H16O8 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 0 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0926,-1.283,.1887;-2.2295,-.3108,.1523;-2.9689,-1.6841,.2309;2.2306,-.3062,-.1529;.878,-1.5443,1.1795;-1.9616,1.461,.0093;-2.669,2.0955,-.1574;1.9581,1.4651,-.0071;1.348,1.5074,.7689;-1.3517,1.5062,-.7666;2.664,2.101,.1608;2.0958,-1.2785,-.1905;2.973,-1.6778,-.2333;.1654,-1.5153,1.8483;-.6596,-1.5533,1.3258;.0657,1.2934,1.9651;-.7089,1.4516,1.3906;.1083,.3152,2.0367;-.1621,-1.5125,-1.8508;.663,-1.5498,-1.3285;-.8744,-1.5441,-1.1819;-.0686,1.297,-1.9631;.7057,1.4557,-1.3883;-.1094,.3188,-2.0361; 0.9439666 0.8906065 0.8495908 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= 272 RedAO= T EigKep= 3.41D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 280 280 280 280 280 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -611.848782193820 -611.848782194 1 6.097361496256e+02 -2.464961380811e+03 7.340654330644e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415415034 LenY= 1415336193 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= 24. Will process 25 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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. 7321 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=700369293. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.24D-14 1.33D-09 XBig12= 3.43D+01 1.61D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.24D-14 1.33D-09 XBig12= 1.50D+00 2.15D-01. 72 vectors produced by pass 2 Test12= 1.24D-14 1.33D-09 XBig12= 1.53D-02 1.59D-02. 72 vectors produced by pass 3 Test12= 1.24D-14 1.33D-09 XBig12= 3.71D-05 6.57D-04. 72 vectors produced by pass 4 Test12= 1.24D-14 1.33D-09 XBig12= 5.89D-08 3.45D-05. 42 vectors produced by pass 5 Test12= 1.24D-14 1.33D-09 XBig12= 6.76D-11 1.04D-06. 3 vectors produced by pass 6 Test12= 1.24D-14 1.33D-09 XBig12= 4.73D-14 2.12D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 405 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 87.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 90.618 -0.000 88.683 -1.225 0.001 84.502 85.573 0.002 82.068 -0.811 0.001 77.345 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3290.500S Thu May 4 16:03:16 2023 -19.13028 -19.13027 -19.12968 -19.12967 -19.11476 -19.11476 -19.11321 -19.11320 -1.02973 -1.02253 -1.01663 -1.01078 -1.00769 -1.00211 -0.99485 -0.98929 -0.54979 -0.54792 -0.53435 -0.53409 -0.52324 -0.52322 -0.52031 -0.51905 -0.44608 -0.42525 -0.41634 -0.40256 -0.39584 -0.38972 -0.38426 -0.36724 -0.33321 -0.33125 -0.32753 -0.32494 -0.31918 -0.31884 -0.31415 -0.31244 0.00726 0.04268 0.05174 0.06598 0.07416 0.08924 0.10606 0.10633 0.11002 0.11960 0.13499 0.14970 0.15039 0.15901 0.15965 0.16500 0.16967 0.17491 0.18578 0.20039 0.21506 0.21525 0.22346 0.22423 0.23848 0.23975 0.24202 0.24928 0.25835 0.26462 0.26671 0.26737 0.26767 0.27396 0.28190 0.28419 0.28551 0.29026 0.30203 0.33818 0.36087 0.41528 0.42314 0.44384 0.46706 0.46859 0.48956 0.51943 0.52152 0.52776 0.54435 0.54610 0.55328 0.55880 0.56121 0.58397 0.58628 0.61524 0.62113 0.64517 0.64538 0.65877 0.67773 0.70764 0.92290 0.92555 0.93996 0.96004 0.96993 0.99257 1.00664 1.01789 1.03170 1.03522 1.03543 1.04270 1.04817 1.05149 1.05650 1.05785 1.07704 1.08876 1.09160 1.09618 1.10783 1.11399 1.12428 1.17710 1.21258 1.22458 1.26285 1.28752 1.28874 1.30286 1.30498 1.32587 1.33889 1.35686 1.35882 1.38368 1.38956 1.41036 1.43347 1.45068 1.45784 1.47219 1.48376 1.49022 1.51183 1.52442 1.54399 1.57256 1.58181 1.58632 1.61152 1.61180 1.62739 1.66855 1.67550 1.72536 1.73734 1.73863 1.76504 1.77064 1.78601 1.81907 1.83173 1.85216 2.04347 2.04538 2.05038 2.06686 2.15111 2.21302 2.23014 2.24905 2.34438 2.35210 2.35633 2.37514 2.38263 2.38664 2.42190 2.46767 2.53072 2.53936 2.54000 2.55317 2.66179 2.66793 2.67958 2.71670 2.73224 2.73315 2.76808 2.77223 2.78866 2.83247 2.85416 2.88369 3.06426 3.08163 3.09317 3.09373 3.10125 3.10727 3.11998 3.12165 3.13659 3.14677 3.15555 3.17248 3.18206 3.20046 3.20608 3.21397 3.28238 3.30654 3.32943 3.33283 3.34781 3.36304 3.36739 3.42066 3.68446 3.69886 3.70456 3.71333 3.72281 3.73285 3.76927 3.78248 3.90685 3.90796 3.91876 3.93016 3.94039 3.94425 3.96493 3.96794 4.99222 5.01587 5.01946 5.02122 5.03580 5.04125 5.05558 5.08308 5.35546 5.37460 5.42575 5.42929 5.45730 5.48805 5.49235 5.54611 5.64395 5.65451 5.65896 5.66345 5.68582 5.73408 5.74118 5.79265 49.90460 49.92017 49.92272 49.92345 49.93202 49.93272 49.94876 49.98306 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 O H H H H O H O H H H O H O H O H H O H H O H H -0.758804 0.396402 0.367212 0.396229 0.381021 -0.770434 0.364764 -0.770389 0.404528 0.404507 0.364724 -0.758681 0.367243 -0.747608 0.369401 -0.759638 0.376745 0.376438 -0.747577 0.369369 0.380990 -0.759642 0.376791 0.376409 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 6 8 12 14 16 19 22 O O O O O O O O 0.004810 -0.001164 -0.001137 0.004791 0.002814 -0.006456 0.002782 -0.006441 0.00000 -1.30390102e-03 6.92878628e-01 7.91037957e-04 9.06180557e+01 -1.33874658e-04 8.86834028e+01 -1.22497464e+00 7.08118125e-04 8.45024133e+01 -11.0931 -0.0008 -0.0007 -0.0002 9.5670 12.2097 56.8074 59.9703 64.2921 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 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -611.8487822 1.4E-9 2.897E-5 0.197176 0.2166503 -611.6321319 -611.6311877 -611.6968073 -0.9945906,2.2648442,-1.2702537,23.1283983,0.0095901,0.1660503 C01 [X(H16O8)] -0.0046309 0.0003457 0.6928647 -0.9374799 0.0715444 -0.0166898 0.0707578 -0.9573607 0.0106605 0.0127248 0.0477558 -1.0643577 0.3633727 -0.0611468 -0.0123747 -0.0581095 0.3702787 -0.090368 -0.0085975 -0.0796395 0.9912201 0.3582139 -0.0729576 0.0034155 -0.0714149 0.348835 0.0059978 -0.040981 -0.041458 0.3925995 0.3632548 -0.0621529 0.0037611 -0.0592621 0.3702434 0.0892046 -0.0000339 0.0784207 0.9909538 0.3531288 0.0874144 -0.0035207 0.0260814 0.8544966 -0.0360022 0.002602 -0.0427732 0.4302098 -0.9290332 -0.0152684 0.1019289 -0.0528079 -1.1560401 -0.0407932 0.0917237 -0.0097653 -0.9910325 0.3476089 -0.0097716 -0.0715001 0.0394205 0.3865974 0.039308 -0.0618121 -0.0085924 0.3597618 -0.9265236 -0.0153742 -0.1011235 -0.0533819 -1.1563601 0.0400044 -0.0910277 0.0095011 -0.9933874 0.3623133 0.032567 0.0558683 0.0206589 1.114755 -0.083462 0.0576149 -0.09614 0.373612 0.363912 0.0313554 -0.0560768 0.0195826 1.114329 0.0840116 -0.057779 0.0968373 0.3721404 0.3457469 -0.0099063 0.071297 0.0399988 0.3865935 -0.0388032 0.0616937 0.0085244 0.3615508 -0.9373638 0.0722121 0.0183267 0.0708889 -0.9572143 -0.0096226 -0.0111994 -0.0468818 -1.0639779 0.3576665 -0.0735767 -0.003984 -0.0713509 0.3487782 -0.0069866 0.0404982 0.0404994 0.3931202 -0.9441323 -0.1461312 -0.0050401 -0.1545574 -1.013352 -0.017253 -0.0247529 0.0039526 -1.171388 0.7946102 0.1208187 0.0380693 0.1816387 0.3955379 0.0081152 0.0525259 0.0024366 0.4339402 -0.9531021 -0.0018335 -0.1193539 0.0076246 -1.1871746 -0.0044075 -0.117272 0.0110493 -1.070703 0.813574 0.0104994 0.0696858 0.0042922 0.4189112 0.0077896 0.1298573 0.0136808 0.3737401 0.3693952 -0.0146289 0.0698047 -0.0125818 0.4247916 0.0537526 0.0144812 0.0360974 0.9437982 -0.9443069 -0.1458967 0.0080155 -0.1546599 -1.0135297 0.0149985 0.0278732 -0.0060278 -1.1707651 0.7952953 0.1207105 -0.0328028 0.1816507 0.3955577 -0.0055529 -0.0472127 -0.0007654 0.4327349 0.3531266 0.0867218 0.0024941 0.0254967 0.8545228 0.0366721 -0.0036697 0.0443447 0.4303358 -0.9567117 -0.0018647 0.1209558 0.0074369 -1.1871353 0.0045557 0.1188732 -0.011171 -1.0670259 0.8166772 0.0107416 -0.0634282 0.004504 0.4188913 -0.0076523 -0.1236192 -0.0134708 0.3709974 0.3707573 -0.0140759 -0.077728 -0.0119064 0.4250474 -0.0541672 -0.0225109 -0.0364146 0.9419225 86.2282219|3.0126211|88.8923056|-0.0130538|0.0225311|88.6833443 -0.000002294 0.000010048 -0.000023527 0.000003192 0.000008047 0.000001286 0.000019546 0.000008718 -0.000010986 -0.000010038 -0.000006133 0.000010188 0.000023227 -0.000005321 -0.000002492 -0.000053109 0.000048316 0.000004209 0.000042135 0.000006465 -0.000003975 0.000053158 -0.000044879 -0.000002859 0.000011356 0.000058573 0.000008218 -0.000014534 -0.000070735 0.000014473 -0.000042837 -0.000007821 -0.000005125 0.000013363 -0.000007274 -0.000020304 -0.000017822 -0.000009038 -0.000013808 -0.000049040 0.000012862 -0.000006532 0.000054591 0.000005595 0.000018391 -0.000034842 0.000027109 -0.000002129 0.000046702 -0.000047829 0.000047425 0.000005201 -0.000009995 -0.000028306 0.000053014 -0.000008332 -0.000002646 -0.000064130 -0.000008548 0.000018200 -0.000019815 0.000003480 -0.000003446 0.000036084 -0.000013629 -0.000006671 -0.000045857 0.000053598 0.000051070 -0.000007252 -0.000003279 -0.000040654 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3267,1.6389,-1.2777;1.441,1.7105,-.3046;1.9078,2.2994,-1.6736;-1.437,-1.7104,-.3263;-1.4473,.1902,-1.5614;1.3451,1.4156,1.4661;1.9518,1.8077,2.1056;-1.3654,-1.416,1.4461;-1.5003,-.4382,1.489;1.4794,.4378,1.5106;-1.981,-1.8083,2.0769;-1.3094,-1.6379,-1.2976;-1.8849,-2.2981,-1.7021;-1.4339,1.1673,-1.5306;-.4847,1.398,-1.5615;-1.4688,1.3155,1.2782;-.5187,1.4736,1.4434;-1.5429,1.3363,.2994;1.4549,-1.1662,-1.5109;.5063,-1.397,-1.5555;1.4686,-.189,-1.5409;1.4506,-1.3161,1.2983;.4982,-1.4742,1.4499;1.5385,-1.3358,.3206; Gaussian 16 4-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 66 C1[X(H16O8)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3267,1.6389,-1.2777;1.441,1.7105,-.3046;1.9078,2.2994,-1.6736;-1.437,-1.7104,-.3263;-1.4473,.1902,-1.5614;1.3451,1.4156,1.4661;1.9518,1.8077,2.1056;-1.3654,-1.416,1.4461;-1.5003,-.4382,1.489;1.4794,.4378,1.5106;-1.981,-1.8083,2.0769;-1.3094,-1.6379,-1.2976;-1.8849,-2.2981,-1.7021;-1.4339,1.1673,-1.5306;-.4847,1.398,-1.5615;-1.4688,1.3155,1.2782;-.5187,1.4736,1.4434;-1.5429,1.3363,.2994;1.4549,-1.1662,-1.5109;.5063,-1.397,-1.5555;1.4686,-.189,-1.5409;1.4506,-1.3161,1.2983;.4982,-1.4742,1.4499;1.5385,-1.3358,.3206; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-solo/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 8h2O-solo CONF3 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 280 A 272 A 272 416 280 40 40 509.3264625758 24 24 24 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=141 Grimme-D3(BJ) -0.0238773185 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.982383 0.000000 0.964693 1.561667 0.000000 4.445351 4.470574 5.392709 0.000000 3.142365 3.497580 3.964597 2.266660 0.000000 2.752954 1.797695 3.309937 4.552403 4.297039 0.000000 3.444672 2.465643 3.811298 5.456619 5.255129 0.964748 0.000000 4.898874 4.551476 5.852387 1.798110 3.410481 3.919794 4.672318 0.000000 4.467794 4.060216 5.395532 2.217648 3.114892 3.396042 4.164229 0.988008 0.000000 3.039835 2.217287 3.713254 4.061312 4.250159 0.987986 1.566467 3.396102 3.105876 0.000000 5.837579 5.455595 6.786890 2.465942 4.185185 4.672136 5.342511 0.964747 1.566476 4.164092 0.000000 4.205578 4.445513 5.098417 0.982359 1.852194 4.899808 5.838577 2.753261 3.039954 4.468984 3.444935 0.000000 5.098464 5.392892 5.960028 1.561661 2.530373 5.853323 6.787901 3.310451 3.713543 5.396732 3.811822 0.964692 0.000000 2.811978 3.172215 3.531118 3.119539 0.977678 4.094448 5.009431 3.941941 3.420559 4.274141 4.708259 2.817637 3.498808 0.000000 1.849260 2.320691 2.559102 3.477779 1.544509 3.537614 4.421703 4.211885 3.702544 3.770603 5.075167 3.157016 3.954941 0.977307 0.000000 3.801580 3.335891 4.591562 3.425120 3.054450 2.821928 3.553465 2.738620 1.766611 3.084876 3.264740 3.922106 4.702454 2.812893 3.006474 0.000000 3.292006 2.636671 4.035534 3.756756 3.396804 1.864777 2.579342 3.011113 2.149575 2.251617 3.648366 4.221405 5.097699 3.126709 3.006054 0.977287 0.000000 3.288351 3.067291 4.089897 3.112082 2.187452 3.115743 3.961953 2.986919 2.136810 3.377671 3.638706 3.383923 4.163112 1.840980 2.141562 0.981824 1.541676 0.000000 2.817620 3.119367 3.498755 3.172208 3.203937 3.942076 4.708452 4.093983 4.273534 3.420907 5.009019 2.812370 3.531619 3.713551 3.215529 4.741921 4.426227 4.304200 0.000000 3.157000 3.477737 3.954874 2.320717 2.517132 4.212334 5.075657 3.537398 3.770266 3.703211 4.421540 1.849689 2.559600 3.215675 2.965511 4.391840 4.276008 3.887220 0.977285 0.000000 1.852182 2.266536 2.530320 3.497501 2.940567 3.410530 4.185285 4.296403 4.249334 3.115158 5.254516 3.142575 3.964888 3.203770 2.516854 4.340381 3.952149 3.844743 0.977682 1.544471 0.000000 3.922099 3.424843 4.702402 3.336678 4.341041 2.738789 3.265040 2.821688 3.084659 1.766839 3.553084 3.802652 4.592677 4.742382 4.392057 3.930482 3.417804 4.122379 2.813237 3.007038 3.054730 0.000000 4.221121 3.756306 5.097397 2.637393 3.952621 3.011366 3.648786 1.864534 2.251453 2.149913 2.578962 3.292897 4.036480 4.426532 4.276044 3.417803 3.118311 3.659094 3.126787 3.006384 3.396789 0.977299 0.000000 3.383535 3.111338 4.162675 3.068003 3.845228 2.986536 3.638424 3.115410 3.377164 2.136562 3.961614 3.289461 4.091125 4.304378 3.887103 4.121916 3.658591 4.078660 1.841318 2.142180 2.187507 0.981796 1.541625 0.000000 H16O8 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 0 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0926,-1.283,.1887;-2.2295,-.3108,.1523;-2.9689,-1.6841,.2309;2.2306,-.3062,-.1529;.878,-1.5443,1.1795;-1.9616,1.461,.0093;-2.669,2.0955,-.1574;1.9581,1.4651,-.0071;1.348,1.5074,.7689;-1.3517,1.5062,-.7666;2.664,2.101,.1608;2.0958,-1.2785,-.1905;2.973,-1.6778,-.2333;.1654,-1.5153,1.8483;-.6596,-1.5533,1.3258;.0657,1.2934,1.9651;-.7089,1.4516,1.3906;.1083,.3152,2.0367;-.1621,-1.5125,-1.8508;.663,-1.5498,-1.3285;-.8744,-1.5441,-1.1819;-.0686,1.297,-1.9631;.7057,1.4557,-1.3883;-.1094,.3188,-2.0361; 0.9439666 0.8906065 0.8495908 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= 272 RedAO= T EigKep= 3.41D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 280 280 280 280 280 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -611.848782193819 -611.848782194 1 6.097361474215e+02 -2.464961380250e+03 7.340654347072e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415415034 LenY= 1415336193 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. PT66.600S Thu May 4 16:03:25 2023 -19.13028 -19.13027 -19.12968 -19.12967 -19.11476 -19.11476 -19.11321 -19.11320 -1.02973 -1.02253 -1.01663 -1.01078 -1.00769 -1.00211 -0.99485 -0.98929 -0.54979 -0.54792 -0.53435 -0.53409 -0.52324 -0.52322 -0.52031 -0.51905 -0.44608 -0.42525 -0.41634 -0.40256 -0.39584 -0.38972 -0.38426 -0.36724 -0.33321 -0.33125 -0.32753 -0.32494 -0.31918 -0.31884 -0.31415 -0.31244 0.00726 0.04268 0.05174 0.06598 0.07416 0.08924 0.10606 0.10633 0.11002 0.11960 0.13499 0.14970 0.15039 0.15901 0.15965 0.16500 0.16967 0.17491 0.18578 0.20039 0.21506 0.21525 0.22346 0.22423 0.23848 0.23975 0.24202 0.24928 0.25835 0.26462 0.26671 0.26737 0.26767 0.27396 0.28190 0.28419 0.28551 0.29026 0.30203 0.33818 0.36087 0.41528 0.42314 0.44384 0.46706 0.46859 0.48956 0.51943 0.52152 0.52776 0.54435 0.54610 0.55328 0.55880 0.56121 0.58397 0.58628 0.61524 0.62113 0.64517 0.64538 0.65877 0.67773 0.70764 0.92290 0.92555 0.93996 0.96004 0.96993 0.99257 1.00664 1.01789 1.03170 1.03522 1.03543 1.04270 1.04817 1.05149 1.05650 1.05785 1.07704 1.08876 1.09160 1.09618 1.10783 1.11399 1.12428 1.17710 1.21258 1.22458 1.26285 1.28752 1.28874 1.30286 1.30498 1.32587 1.33889 1.35686 1.35882 1.38368 1.38956 1.41036 1.43347 1.45068 1.45784 1.47219 1.48376 1.49022 1.51183 1.52442 1.54399 1.57256 1.58181 1.58632 1.61152 1.61180 1.62739 1.66855 1.67550 1.72536 1.73734 1.73863 1.76504 1.77064 1.78601 1.81907 1.83173 1.85216 2.04347 2.04538 2.05038 2.06686 2.15111 2.21302 2.23014 2.24905 2.34438 2.35210 2.35633 2.37514 2.38263 2.38664 2.42190 2.46767 2.53072 2.53936 2.54000 2.55317 2.66179 2.66793 2.67958 2.71670 2.73224 2.73315 2.76808 2.77223 2.78866 2.83247 2.85416 2.88369 3.06426 3.08163 3.09317 3.09373 3.10125 3.10727 3.11998 3.12165 3.13659 3.14677 3.15555 3.17248 3.18206 3.20046 3.20608 3.21397 3.28238 3.30654 3.32943 3.33283 3.34781 3.36304 3.36739 3.42066 3.68446 3.69886 3.70456 3.71333 3.72281 3.73285 3.76927 3.78248 3.90685 3.90796 3.91876 3.93016 3.94039 3.94425 3.96493 3.96794 4.99222 5.01587 5.01946 5.02122 5.03580 5.04125 5.05558 5.08308 5.35546 5.37460 5.42575 5.42929 5.45730 5.48805 5.49235 5.54611 5.64395 5.65451 5.65896 5.66345 5.68582 5.73408 5.74118 5.79265 49.90460 49.92017 49.92272 49.92345 49.93202 49.93272 49.94876 49.98306 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 O H H H H O H O H H H O H O H O H H O H H O H H -0.758804 0.396402 0.367212 0.396229 0.381021 -0.770434 0.364764 -0.770389 0.404528 0.404506 0.364724 -0.758682 0.367244 -0.747608 0.369401 -0.759639 0.376745 0.376438 -0.747577 0.369369 0.380990 -0.759642 0.376792 0.376409 -0.00000 -0.0033 1.7611 0.0020 1.7611 -21.0849 -54.8152 -83.4194 0.0339 -1.0932 0.0243 32.0216 -1.7087 -30.3129 0.0339 -1.0932 0.0243 -0.0064 22.1307 0.0155 -0.0327 0.9832 -0.0167 0.0073 2.5334 0.0354 8.2263 -385.8352 -672.0772 -836.3628 -0.1456 -3.8751 0.4772 0.2856 -10.6372 -0.0629 -89.4262 -231.5558 -321.8349 0.1194 -2.4234 0.1187 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-252 LAMSABHI 04-May-2023 0 Wavefunction 8h2O-solo CONF3water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-611.8487822 RMSD=2.219e-09 Dipole=-0.0046312,0.0003458,0.6928643 Quadrupole=-0.9945917,2.264847,-1.2702554,23.1283993,0.0095899,0.1660502 PG=C01 [X(H16O8)] 0 1.3266989446 1.6388720041 -1.2777275698 0 1.440975001 1.7104987491 -0.3046463669 0 1.9077761304 2.299351942 -1.6736428794 0 -1.4370370513 -1.7104088158 -0.3262921313 0 -1.4473437095 0.1901840352 -1.5613590828 0 1.34506748 1.4155516956 1.4660923582 0 1.9517523662 1.8076781066 2.1055519012 0 -1.3654131945 -1.4159991165 1.4461053647 0 -1.5003198002 -0.4381870705 1.4890340096 0 1.4794002079 0.4377519311 1.5105678738 0 -1.9809680943 -1.8083022818 2.0769197273 0 -1.3093960983 -1.6379400023 -1.297623557 0 -1.8849363853 -2.2980878814 -1.7020850282 0 -1.4338945778 1.1672862535 -1.5306124823 0 -0.4847164616 1.3980152222 -1.561497217 0 -1.4688173028 1.3155099448 1.2781554353 0 -0.5186674179 1.473605726 1.4434144526 0 -1.5428879373 1.3362980545 0.299350193 0 1.4549010966 -1.1661518254 -1.5109374687 0 0.5063156611 -1.396993407 -1.5554704674 0 1.4685977334 -0.1890237202 -1.540865143 0 1.450627695 -1.3160537547 1.298299537 0 0.4982067414 -1.4742384765 1.4499101298 0 1.5384940931 -1.3357989335 0.3206423307 Gaussian 16 4-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 66 C1[X(H16O8)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3267,1.6389,-1.2777;1.441,1.7105,-.3046;1.9078,2.2994,-1.6736;-1.437,-1.7104,-.3263;-1.4473,.1902,-1.5614;1.3451,1.4156,1.4661;1.9518,1.8077,2.1056;-1.3654,-1.416,1.4461;-1.5003,-.4382,1.489;1.4794,.4378,1.5106;-1.981,-1.8083,2.0769;-1.3094,-1.6379,-1.2976;-1.8849,-2.2981,-1.7021;-1.4339,1.1673,-1.5306;-.4847,1.398,-1.5615;-1.4688,1.3155,1.2782;-.5187,1.4736,1.4434;-1.5429,1.3363,.2994;1.4549,-1.1662,-1.5109;.5063,-1.397,-1.5555;1.4686,-.189,-1.5409;1.4506,-1.3161,1.2983;.4982,-1.4742,1.4499;1.5385,-1.3358,.3206; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-solo/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 8h2O-solo CONF3 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 280 A 272 A 272 416 280 40 40 509.3264625758 24 24 24 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=141 Grimme-D3(BJ) -0.0238773185 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.982383 0.000000 0.964693 1.561667 0.000000 4.445351 4.470574 5.392709 0.000000 3.142365 3.497580 3.964597 2.266660 0.000000 2.752954 1.797695 3.309937 4.552403 4.297039 0.000000 3.444672 2.465643 3.811298 5.456619 5.255129 0.964748 0.000000 4.898874 4.551476 5.852387 1.798110 3.410481 3.919794 4.672318 0.000000 4.467794 4.060216 5.395532 2.217648 3.114892 3.396042 4.164229 0.988008 0.000000 3.039835 2.217287 3.713254 4.061312 4.250159 0.987986 1.566467 3.396102 3.105876 0.000000 5.837579 5.455595 6.786890 2.465942 4.185185 4.672136 5.342511 0.964747 1.566476 4.164092 0.000000 4.205578 4.445513 5.098417 0.982359 1.852194 4.899808 5.838577 2.753261 3.039954 4.468984 3.444935 0.000000 5.098464 5.392892 5.960028 1.561661 2.530373 5.853323 6.787901 3.310451 3.713543 5.396732 3.811822 0.964692 0.000000 2.811978 3.172215 3.531118 3.119539 0.977678 4.094448 5.009431 3.941941 3.420559 4.274141 4.708259 2.817637 3.498808 0.000000 1.849260 2.320691 2.559102 3.477779 1.544509 3.537614 4.421703 4.211885 3.702544 3.770603 5.075167 3.157016 3.954941 0.977307 0.000000 3.801580 3.335891 4.591562 3.425120 3.054450 2.821928 3.553465 2.738620 1.766611 3.084876 3.264740 3.922106 4.702454 2.812893 3.006474 0.000000 3.292006 2.636671 4.035534 3.756756 3.396804 1.864777 2.579342 3.011113 2.149575 2.251617 3.648366 4.221405 5.097699 3.126709 3.006054 0.977287 0.000000 3.288351 3.067291 4.089897 3.112082 2.187452 3.115743 3.961953 2.986919 2.136810 3.377671 3.638706 3.383923 4.163112 1.840980 2.141562 0.981824 1.541676 0.000000 2.817620 3.119367 3.498755 3.172208 3.203937 3.942076 4.708452 4.093983 4.273534 3.420907 5.009019 2.812370 3.531619 3.713551 3.215529 4.741921 4.426227 4.304200 0.000000 3.157000 3.477737 3.954874 2.320717 2.517132 4.212334 5.075657 3.537398 3.770266 3.703211 4.421540 1.849689 2.559600 3.215675 2.965511 4.391840 4.276008 3.887220 0.977285 0.000000 1.852182 2.266536 2.530320 3.497501 2.940567 3.410530 4.185285 4.296403 4.249334 3.115158 5.254516 3.142575 3.964888 3.203770 2.516854 4.340381 3.952149 3.844743 0.977682 1.544471 0.000000 3.922099 3.424843 4.702402 3.336678 4.341041 2.738789 3.265040 2.821688 3.084659 1.766839 3.553084 3.802652 4.592677 4.742382 4.392057 3.930482 3.417804 4.122379 2.813237 3.007038 3.054730 0.000000 4.221121 3.756306 5.097397 2.637393 3.952621 3.011366 3.648786 1.864534 2.251453 2.149913 2.578962 3.292897 4.036480 4.426532 4.276044 3.417803 3.118311 3.659094 3.126787 3.006384 3.396789 0.977299 0.000000 3.383535 3.111338 4.162675 3.068003 3.845228 2.986536 3.638424 3.115410 3.377164 2.136562 3.961614 3.289461 4.091125 4.304378 3.887103 4.121916 3.658591 4.078660 1.841318 2.142180 2.187507 0.981796 1.541625 0.000000 H16O8 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 0 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0926,-1.283,.1887;-2.2295,-.3108,.1523;-2.9689,-1.6841,.2309;2.2306,-.3062,-.1529;.878,-1.5443,1.1795;-1.9616,1.461,.0093;-2.669,2.0955,-.1574;1.9581,1.4651,-.0071;1.348,1.5074,.7689;-1.3517,1.5062,-.7666;2.664,2.101,.1608;2.0958,-1.2785,-.1905;2.973,-1.6778,-.2333;.1654,-1.5153,1.8483;-.6596,-1.5533,1.3258;.0657,1.2934,1.9651;-.7089,1.4516,1.3906;.1083,.3152,2.0367;-.1621,-1.5125,-1.8508;.663,-1.5498,-1.3285;-.8744,-1.5441,-1.1819;-.0686,1.297,-1.9631;.7057,1.4557,-1.3883;-.1094,.3188,-2.0361; 0.9439666 0.8906065 0.8495908 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= 272 RedAO= T EigKep= 3.41D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 280 280 280 280 280 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -611.848782193819 -611.848782194 1 6.097361474215e+02 -2.464961380250e+03 7.340654347072e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415415034 LenY= 1415336193 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.8321 158.30 0.0033 0.000 40 41 0.69323 -611.560956393 2 Singlet-A 7.8845 157.25 0.0852 0.000 39 41 0.69406 3 Singlet-A 7.9869 155.23 0.0775 0.000 38 41 0.68525 4 Singlet-A 7.9898 155.18 0.0041 0.000 37 41 0.68732 5 Singlet-A 8.0851 153.35 0.0301 0.000 35 42 0.13876 36 41 0.66952 6 Singlet-A 8.1549 152.04 0.0627 0.000 35 41 0.66575 36 42 0.16196 7 Singlet-A 8.2643 150.02 0.0758 0.000 33 42 0.14448 34 41 0.67155 36 43 0.11121 8 Singlet-A 8.3372 148.71 0.1989 0.000 33 41 0.66605 34 42 0.15820 9 Singlet-A 8.8967 139.36 0.0000 0.000 40 42 0.69480 10 Singlet-A 8.9482 138.56 0.0020 0.000 39 42 0.69906 11 Singlet-A 9.0631 136.80 0.0000 0.000 38 42 0.67260 12 Singlet-A 9.0763 136.60 0.0225 0.000 35 41 -0.13067 36 42 0.27459 37 42 0.59232 40 43 -0.16882 13 Singlet-A 9.1096 136.10 0.0037 0.000 33 41 -0.13419 34 42 0.11745 35 41 -0.10333 36 42 0.40641 37 42 -0.33690 40 43 -0.37644 14 Singlet-A 9.1363 135.70 0.0084 0.000 36 42 0.39037 40 43 0.53086 15 Singlet-A 9.1611 135.34 0.0166 0.000 32 41 -0.24712 39 43 0.64018 16 Singlet-A 9.1859 134.97 0.0193 0.000 33 45 -0.12303 34 43 0.14615 35 42 0.58999 36 41 -0.16053 36 46 0.10108 37 43 -0.17342 17 Singlet-A 9.2536 133.99 0.0100 0.000 33 42 0.41009 34 41 -0.18256 35 45 -0.19295 36 43 0.38887 37 43 0.24260 18 Singlet-A 9.2574 133.93 0.0557 0.000 33 41 -0.16657 34 42 0.48219 35 43 0.28706 36 45 -0.18391 37 42 0.10157 38 43 -0.22762 40 43 0.11771 19 Singlet-A 9.2874 133.50 0.0021 0.000 32 41 0.38957 34 43 0.12280 35 42 0.16175 36 43 -0.16225 37 43 0.47653 38 42 0.10363 39 43 0.12204 20 Singlet-A 9.2877 133.49 0.0308 0.000 34 42 0.21207 35 43 0.10096 38 43 0.62200 39 44 -0.14358 PT2792S Thu May 4 16:09:15 2023 -19.13028 -19.13027 -19.12968 -19.12967 -19.11476 -19.11476 -19.11321 -19.11320 -1.02973 -1.02253 -1.01663 -1.01078 -1.00769 -1.00211 -0.99485 -0.98929 -0.54979 -0.54792 -0.53435 -0.53409 -0.52324 -0.52322 -0.52031 -0.51905 -0.44608 -0.42525 -0.41634 -0.40256 -0.39584 -0.38972 -0.38426 -0.36724 -0.33321 -0.33125 -0.32753 -0.32494 -0.31918 -0.31884 -0.31415 -0.31244 0.00726 0.04268 0.05174 0.06598 0.07416 0.08924 0.10606 0.10633 0.11002 0.11960 0.13499 0.14970 0.15039 0.15901 0.15965 0.16500 0.16967 0.17491 0.18578 0.20039 0.21506 0.21525 0.22346 0.22423 0.23848 0.23975 0.24202 0.24928 0.25835 0.26462 0.26671 0.26737 0.26767 0.27396 0.28190 0.28419 0.28551 0.29026 0.30203 0.33818 0.36087 0.41528 0.42314 0.44384 0.46706 0.46859 0.48956 0.51943 0.52152 0.52776 0.54435 0.54610 0.55328 0.55880 0.56121 0.58397 0.58628 0.61524 0.62113 0.64517 0.64538 0.65877 0.67773 0.70764 0.92290 0.92555 0.93996 0.96004 0.96993 0.99257 1.00664 1.01789 1.03170 1.03522 1.03543 1.04270 1.04817 1.05149 1.05650 1.05785 1.07704 1.08876 1.09160 1.09618 1.10783 1.11399 1.12428 1.17710 1.21258 1.22458 1.26285 1.28752 1.28874 1.30286 1.30498 1.32587 1.33889 1.35686 1.35882 1.38368 1.38956 1.41036 1.43347 1.45068 1.45784 1.47219 1.48376 1.49022 1.51183 1.52442 1.54399 1.57256 1.58181 1.58632 1.61152 1.61180 1.62739 1.66855 1.67550 1.72536 1.73734 1.73863 1.76504 1.77064 1.78601 1.81907 1.83173 1.85216 2.04347 2.04538 2.05038 2.06686 2.15111 2.21302 2.23014 2.24905 2.34438 2.35210 2.35633 2.37514 2.38263 2.38664 2.42190 2.46767 2.53072 2.53936 2.54000 2.55317 2.66179 2.66793 2.67958 2.71670 2.73224 2.73315 2.76808 2.77223 2.78866 2.83247 2.85416 2.88369 3.06426 3.08163 3.09317 3.09373 3.10125 3.10727 3.11998 3.12165 3.13659 3.14677 3.15555 3.17248 3.18206 3.20046 3.20608 3.21397 3.28238 3.30654 3.32943 3.33283 3.34781 3.36304 3.36739 3.42066 3.68446 3.69886 3.70456 3.71333 3.72281 3.73285 3.76927 3.78248 3.90685 3.90796 3.91876 3.93016 3.94039 3.94425 3.96493 3.96794 4.99222 5.01587 5.01946 5.02122 5.03580 5.04125 5.05558 5.08308 5.35546 5.37460 5.42575 5.42929 5.45730 5.48805 5.49235 5.54611 5.64395 5.65451 5.65896 5.66345 5.68582 5.73408 5.74118 5.79265 49.90460 49.92017 49.92272 49.92345 49.93202 49.93272 49.94876 49.98306 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 O H H H H O H O H H H O H O H O H H O H H O H H -0.758804 0.396402 0.367212 0.396229 0.381021 -0.770434 0.364764 -0.770389 0.404528 0.404506 0.364724 -0.758682 0.367244 -0.747608 0.369401 -0.759639 0.376745 0.376438 -0.747577 0.369369 0.380990 -0.759642 0.376792 0.376409 -0.00000 -0.0033 1.7611 0.0020 1.7611 -21.0849 -54.8152 -83.4194 0.0339 -1.0932 0.0243 32.0216 -1.7087 -30.3129 0.0339 -1.0932 0.0243 -0.0064 22.1307 0.0155 -0.0327 0.9832 -0.0167 0.0073 2.5334 0.0354 8.2263 -385.8352 -672.0772 -836.3628 -0.1456 -3.8751 0.4772 0.2856 -10.6372 -0.0629 -89.4262 -231.5558 -321.8349 0.1194 -2.4234 0.1187 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-252 LAMSABHI 04-May-2023 0 Electronic spectrum 8h2O-solo CONF3 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-611.8487822 RMSD=2.219e-09 PG=C01 [X(H16O8)] 0 1.3266989446 1.6388720041 -1.2777275698 0 1.440975001 1.7104987491 -0.3046463669 0 1.9077761304 2.299351942 -1.6736428794 0 -1.4370370513 -1.7104088158 -0.3262921313 0 -1.4473437095 0.1901840352 -1.5613590828 0 1.34506748 1.4155516956 1.4660923582 0 1.9517523662 1.8076781066 2.1055519012 0 -1.3654131945 -1.4159991165 1.4461053647 0 -1.5003198002 -0.4381870705 1.4890340096 0 1.4794002079 0.4377519311 1.5105678738 0 -1.9809680943 -1.8083022818 2.0769197273 0 -1.3093960983 -1.6379400023 -1.297623557 0 -1.8849363853 -2.2980878814 -1.7020850282 0 -1.4338945778 1.1672862535 -1.5306124823 0 -0.4847164616 1.3980152222 -1.561497217 0 -1.4688173028 1.3155099448 1.2781554353 0 -0.5186674179 1.473605726 1.4434144526 0 -1.5428879373 1.3362980545 0.299350193 0 1.4549010966 -1.1661518254 -1.5109374687 0 0.5063156611 -1.396993407 -1.5554704674 0 1.4685977334 -0.1890237202 -1.540865143 0 1.450627695 -1.3160537547 1.298299537 0 0.4982067414 -1.4742384765 1.4499101298 0 1.5384940931 -1.3357989335 0.3206423307 Gaussian 16 4-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 66 C1[X(H16O8)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3267,1.6389,-1.2777;1.441,1.7105,-.3046;1.9078,2.2994,-1.6736;-1.437,-1.7104,-.3263;-1.4473,.1902,-1.5614;1.3451,1.4156,1.4661;1.9518,1.8077,2.1056;-1.3654,-1.416,1.4461;-1.5003,-.4382,1.489;1.4794,.4378,1.5106;-1.981,-1.8083,2.0769;-1.3094,-1.6379,-1.2976;-1.8849,-2.2981,-1.7021;-1.4339,1.1673,-1.5306;-.4847,1.398,-1.5615;-1.4688,1.3155,1.2782;-.5187,1.4736,1.4434;-1.5429,1.3363,.2994;1.4549,-1.1662,-1.5109;.5063,-1.397,-1.5555;1.4686,-.189,-1.5409;1.4506,-1.3161,1.2983;.4982,-1.4742,1.4499;1.5385,-1.3358,.3206; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-solo/water/CO #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 8h2O-solo CONF3 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 504 A 456 A 456 640 504 40 40 509.3264625758 24 24 24 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=141 Grimme-D3(BJ) -0.0238773185 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.982383 0.000000 0.964693 1.561667 0.000000 4.445351 4.470574 5.392709 0.000000 3.142365 3.497580 3.964597 2.266660 0.000000 2.752954 1.797695 3.309937 4.552403 4.297039 0.000000 3.444672 2.465643 3.811298 5.456619 5.255129 0.964748 0.000000 4.898874 4.551476 5.852387 1.798110 3.410481 3.919794 4.672318 0.000000 4.467794 4.060216 5.395532 2.217648 3.114892 3.396042 4.164229 0.988008 0.000000 3.039835 2.217287 3.713254 4.061312 4.250159 0.987986 1.566467 3.396102 3.105876 0.000000 5.837579 5.455595 6.786890 2.465942 4.185185 4.672136 5.342511 0.964747 1.566476 4.164092 0.000000 4.205578 4.445513 5.098417 0.982359 1.852194 4.899808 5.838577 2.753261 3.039954 4.468984 3.444935 0.000000 5.098464 5.392892 5.960028 1.561661 2.530373 5.853323 6.787901 3.310451 3.713543 5.396732 3.811822 0.964692 0.000000 2.811978 3.172215 3.531118 3.119539 0.977678 4.094448 5.009431 3.941941 3.420559 4.274141 4.708259 2.817637 3.498808 0.000000 1.849260 2.320691 2.559102 3.477779 1.544509 3.537614 4.421703 4.211885 3.702544 3.770603 5.075167 3.157016 3.954941 0.977307 0.000000 3.801580 3.335891 4.591562 3.425120 3.054450 2.821928 3.553465 2.738620 1.766611 3.084876 3.264740 3.922106 4.702454 2.812893 3.006474 0.000000 3.292006 2.636671 4.035534 3.756756 3.396804 1.864777 2.579342 3.011113 2.149575 2.251617 3.648366 4.221405 5.097699 3.126709 3.006054 0.977287 0.000000 3.288351 3.067291 4.089897 3.112082 2.187452 3.115743 3.961953 2.986919 2.136810 3.377671 3.638706 3.383923 4.163112 1.840980 2.141562 0.981824 1.541676 0.000000 2.817620 3.119367 3.498755 3.172208 3.203937 3.942076 4.708452 4.093983 4.273534 3.420907 5.009019 2.812370 3.531619 3.713551 3.215529 4.741921 4.426227 4.304200 0.000000 3.157000 3.477737 3.954874 2.320717 2.517132 4.212334 5.075657 3.537398 3.770266 3.703211 4.421540 1.849689 2.559600 3.215675 2.965511 4.391840 4.276008 3.887220 0.977285 0.000000 1.852182 2.266536 2.530320 3.497501 2.940567 3.410530 4.185285 4.296403 4.249334 3.115158 5.254516 3.142575 3.964888 3.203770 2.516854 4.340381 3.952149 3.844743 0.977682 1.544471 0.000000 3.922099 3.424843 4.702402 3.336678 4.341041 2.738789 3.265040 2.821688 3.084659 1.766839 3.553084 3.802652 4.592677 4.742382 4.392057 3.930482 3.417804 4.122379 2.813237 3.007038 3.054730 0.000000 4.221121 3.756306 5.097397 2.637393 3.952621 3.011366 3.648786 1.864534 2.251453 2.149913 2.578962 3.292897 4.036480 4.426532 4.276044 3.417803 3.118311 3.659094 3.126787 3.006384 3.396789 0.977299 0.000000 3.383535 3.111338 4.162675 3.068003 3.845228 2.986536 3.638424 3.115410 3.377164 2.136562 3.961614 3.289461 4.091125 4.304378 3.887103 4.121916 3.658591 4.078660 1.841318 2.142180 2.187507 0.981796 1.541625 0.000000 H16O8 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 0 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0926,-1.283,.1887;-2.2295,-.3108,.1523;-2.9689,-1.6841,.2309;2.2306,-.3062,-.1529;.878,-1.5443,1.1795;-1.9616,1.461,.0093;-2.669,2.0955,-.1574;1.9581,1.4651,-.0071;1.348,1.5074,.7689;-1.3517,1.5062,-.7666;2.664,2.101,.1608;2.0958,-1.2785,-.1905;2.973,-1.6778,-.2333;.1654,-1.5153,1.8483;-.6596,-1.5533,1.3258;.0657,1.2934,1.9651;-.7089,1.4516,1.3906;.1083,.3152,2.0367;-.1621,-1.5125,-1.8508;.663,-1.5498,-1.3285;-.8744,-1.5441,-1.1819;-.0686,1.297,-1.9631;.7057,1.4557,-1.3883;-.1094,.3188,-2.0361; 0.9439666 0.8906065 0.8495908 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= 456 RedAO= T EigKep= 1.98D-04 NBF= 456 NBsUse= 456 1.00D-06 EigRej= -1.00D+00 NBFU= 456 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= 498 498 498 498 498 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -611.855055429625 -611.870165549761 -0.015110120136 -611.870230954990 -0.000065405230 -611.870242611123 -0.000011656132 -611.870248783714 -0.000006172591 -611.870248838049 -0.000000054335 -611.870248844088 -0.000000006039 -611.870248844578 -0.000000000490 -611.870248845 8 6.096809122874e+02 -2.465146373915e+03 7.342841968560e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415060442 LenY= 1414805922 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. PT964.400S Thu May 4 16:11:16 2023 -19.13008 -19.13007 -19.12933 -19.12932 -19.11454 -19.11454 -19.11317 -19.11316 -1.02878 -1.02169 -1.01572 -1.00984 -1.00660 -1.00102 -0.99369 -0.98817 -0.54878 -0.54690 -0.53324 -0.53307 -0.52223 -0.52212 -0.51919 -0.51785 -0.44618 -0.42532 -0.41628 -0.40267 -0.39605 -0.38978 -0.38442 -0.36748 -0.33350 -0.33150 -0.32775 -0.32520 -0.31935 -0.31904 -0.31442 -0.31268 0.00609 0.04039 0.05014 0.06476 0.07191 0.08733 0.10466 0.10576 0.10968 0.11899 0.13376 0.14698 0.14960 0.15716 0.15804 0.16298 0.16738 0.17349 0.18399 0.19912 0.21148 0.21227 0.21969 0.22008 0.23282 0.23570 0.23887 0.24605 0.25286 0.26284 0.26288 0.26514 0.26523 0.27003 0.28047 0.28185 0.28314 0.28699 0.29717 0.33040 0.35179 0.37096 0.38646 0.42650 0.43515 0.45725 0.45732 0.48890 0.48977 0.49849 0.50556 0.51150 0.51330 0.51427 0.52471 0.52766 0.53822 0.55473 0.56471 0.57134 0.58426 0.59229 0.60081 0.63141 0.63834 0.64807 0.65660 0.66891 0.66953 0.68481 0.70021 0.70084 0.71447 0.71592 0.71848 0.76478 0.79674 0.79907 0.81364 0.82298 0.83790 0.84573 0.84962 0.85233 0.86248 0.87465 0.88014 0.89003 0.89612 0.90588 0.90604 0.91505 0.92084 0.93437 0.94465 0.95540 0.96256 0.96755 0.96892 0.98973 0.99089 1.00088 1.00809 1.02178 1.02362 1.02793 1.03585 1.04464 1.05180 1.06063 1.07995 1.09340 1.09953 1.10238 1.11227 1.13255 1.13399 1.14832 1.16850 1.17187 1.17622 1.19448 1.20225 1.20376 1.20820 1.23248 1.23608 1.26465 1.26637 1.27611 1.28709 1.30953 1.31491 1.31868 1.34716 1.35367 1.35996 1.37212 1.39861 1.40247 1.41953 1.42456 1.43603 1.46955 1.47295 1.47318 1.47738 1.49948 1.50361 1.52231 1.54274 1.56171 1.57057 1.57973 1.58991 1.61708 1.67560 1.68136 1.71718 1.74006 1.74618 1.74745 1.78239 1.78301 1.81377 1.86283 1.91890 1.92088 2.01612 2.03665 2.06507 2.07061 2.07097 2.09590 2.13782 2.15867 2.21335 2.24296 2.25727 2.28587 2.29433 2.32387 2.32457 2.33842 2.69960 2.71131 2.71731 2.74148 2.74219 2.76118 2.77161 2.78259 2.81515 2.83777 2.86007 2.88570 2.97200 2.98591 3.02617 3.04232 3.10192 3.12484 3.15234 3.17457 3.19055 3.20230 3.22815 3.23876 3.24765 3.24805 3.26036 3.28260 3.31164 3.32126 3.35830 3.37333 3.38170 3.39590 3.40618 3.40885 3.42453 3.43057 3.43144 3.44300 3.45421 3.46295 3.47980 3.48085 3.48401 3.49738 3.50218 3.50976 3.51393 3.52462 3.54893 3.55855 3.56835 3.58127 3.60049 3.62015 3.80443 3.80784 3.85547 3.86988 3.88069 3.94461 3.94575 3.99437 4.01467 4.01867 4.06350 4.06448 4.12200 4.13064 4.14901 4.16435 4.17235 4.18580 4.18811 4.19834 4.21521 4.23075 4.25716 4.27670 4.29763 4.34525 4.34616 4.37212 4.38875 4.40641 4.43399 4.43464 4.63763 4.63800 4.65583 4.65677 4.68028 4.75922 4.77086 4.81468 4.82593 4.83852 4.84688 4.87798 4.88845 4.90250 4.90489 4.92432 5.03320 5.03592 5.04409 5.05202 5.14990 5.15224 5.17955 5.18879 5.18906 5.21039 5.21469 5.22395 5.24301 5.25181 5.27112 5.27477 5.28265 5.28290 5.30490 5.31121 5.31652 5.32616 5.34094 5.35974 5.36930 5.37666 5.37740 5.39825 5.40181 5.41642 5.42396 5.42726 5.43242 5.45335 5.45939 5.47933 5.50661 5.52212 5.53090 5.53863 5.55094 5.55682 5.59805 5.59906 5.61771 5.62112 5.62317 5.62800 5.65664 5.68567 5.69403 5.69853 5.74537 5.75614 5.78148 5.78635 5.79067 5.79701 5.83935 5.84204 5.86085 5.88608 5.90209 5.93590 6.95469 6.95728 6.98474 6.98789 6.99513 7.00572 7.01783 7.02224 7.03651 7.05016 7.05734 7.08374 7.10239 7.12113 7.12196 7.19352 14.36299 14.36651 14.36697 14.36957 14.37859 14.38045 14.38763 14.39006 14.39654 14.39957 14.40241 14.40365 14.43305 14.43690 14.44756 14.45852 14.46035 14.46531 14.47622 14.48282 14.49755 14.50106 14.50515 14.51378 14.66420 14.67927 14.68368 14.68695 14.70230 14.70657 14.71630 14.71876 15.05849 15.06206 15.06883 15.07444 15.08283 15.08584 15.08739 15.09209 50.02525 50.02537 50.04006 50.04573 50.07260 50.08346 50.09898 50.10479 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 O H H H H O H O H H H O H O H O H H O H H O H H -0.725460 0.419859 0.325285 0.419626 0.401669 -0.750305 0.322610 -0.750348 0.450310 0.450200 0.322583 -0.725285 0.325324 -0.815132 0.393037 -0.822323 0.386044 0.414507 -0.814928 0.392846 0.401656 -0.822404 0.386122 0.414508 -0.00000 -0.0033 1.7397 0.0020 1.7397 -21.3997 -54.1576 -81.7264 0.0329 -1.0010 0.0234 31.0282 -1.7297 -29.2985 0.0329 -1.0010 0.0234 -0.0067 21.9386 0.0147 -0.0322 0.9334 -0.0161 0.0075 2.3370 0.0349 8.0428 -389.1534 -669.0399 -819.4202 -0.1496 -4.5151 0.4754 0.2686 -8.4221 -0.0580 -88.7460 -231.3191 -314.5412 0.1188 -2.2486 0.1098 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-252 LAMSABHI 04-May-2023 0 Single Point 8h2O-solo CONF3 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-611.8702488 RMSD=6.373e-09 Dipole=-0.0045814,0.0003386,0.6844491 Quadrupole=-0.8919054,2.1777935,-1.2858882,22.3849554,0.0102568,0.1606765 PG=C01 [X(H16O8)] 0 1.3266989446 1.6388720041 -1.2777275698 0 1.440975001 1.7104987491 -0.3046463669 0 1.9077761304 2.299351942 -1.6736428794 0 -1.4370370513 -1.7104088158 -0.3262921313 0 -1.4473437095 0.1901840352 -1.5613590828 0 1.34506748 1.4155516956 1.4660923582 0 1.9517523662 1.8076781066 2.1055519012 0 -1.3654131945 -1.4159991165 1.4461053647 0 -1.5003198002 -0.4381870705 1.4890340096 0 1.4794002079 0.4377519311 1.5105678738 0 -1.9809680943 -1.8083022818 2.0769197273 0 -1.3093960983 -1.6379400023 -1.297623557 0 -1.8849363853 -2.2980878814 -1.7020850282 0 -1.4338945778 1.1672862535 -1.5306124823 0 -0.4847164616 1.3980152222 -1.561497217 0 -1.4688173028 1.3155099448 1.2781554353 0 -0.5186674179 1.473605726 1.4434144526 0 -1.5428879373 1.3362980545 0.299350193 0 1.4549010966 -1.1661518254 -1.5109374687 0 0.5063156611 -1.396993407 -1.5554704674 0 1.4685977334 -0.1890237202 -1.540865143 0 1.450627695 -1.3160537547 1.298299537 0 0.4982067414 -1.4742384765 1.4499101298 0 1.5384940931 -1.3357989335 0.3206423307