Gaussian 16 GINC-BELVIS8 VALENTIN Optimization Bendiocarb/ CONF1 water EM64L-G16RevC.01 13-Oct-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 29 29 59 59 430 (5D, 7F) 6-311+G(d,p) 81 81 C1[X(C11H13NO4)] C1[X(C11H13NO4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 210.1219999999999 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;5;1;2;3;4;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5603,1.0207,.4975;2.7026,.4381,-.0697;-1.6505,-.9026,.7023;-1.9394,.2791,-1.2048;-3.5018,.2806,.4548;1.8423,1.5757,.1311;.6267,-.3044,.2508;1.9171,-.666,-.0879;2.3667,2.4071,1.2732;1.7009,2.3385,-1.1662;-.3761,-1.2417,.3135;2.2683,-1.9657,-.3616;-.0535,-2.5692,.0355;1.2481,-2.9196,-.2863;-2.3503,-.0637,-.1162;-4.4696,1.1554,-.1625;1.6997,3.2469,1.4638;2.4535,1.8155,2.1842;3.3473,2.8118,1.0249;1.3149,1.7008,-1.9625;1.0205,3.1792,-1.0361;2.6662,2.7355,-1.4789;3.2823,-2.2405,-.6177;-.8286,-3.3228,.0834;1.4799,-3.9551,-.4931;-3.712,-.0835,1.3706;-4.0741,1.5657,-1.0864;-4.7066,1.9839,.5021;-5.3916,.6224,-.3908; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/valentin/opt-b3lyp-pople.com-5509284/Gau-3000147.inp" -scrdir="/temporal/valentin/opt-b3lyp-pople.com-5509284/" chk=/home/valentin/Almacen/Insecticides/G1/Bendiocarb/gaussian/water/CONF1/opt- #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Bendiocarb/ CONF1 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 3 3 4 5 5 5 6 6 7 7 8 9 9 9 10 10 10 11 12 12 13 13 14 16 16 16 6 7 6 8 11 15 15 15 16 26 9 10 8 11 12 17 18 19 20 21 22 13 14 23 14 24 25 27 28 29 1.4442 1.3495 1.4403 1.3551 1.3749 1.3651 1.2131 1.3306 1.4433 1.0076 1.5068 1.5116 1.3823 1.374 1.3738 1.0893 1.0898 1.0895 1.0907 1.0894 1.0896 1.3942 1.3987 1.0813 1.3858 1.0821 1.0811 1.0856 1.0883 1.0891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 6 6 11 15 15 16 1 1 1 2 2 9 1 1 8 2 2 7 6 6 6 17 17 18 6 6 6 20 20 21 3 3 7 8 8 14 11 11 14 12 12 13 3 3 4 5 5 5 27 27 28 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 7 8 15 16 26 26 2 9 10 9 10 10 8 11 11 7 12 12 17 18 19 18 19 19 20 21 22 21 22 22 7 13 13 14 23 23 14 24 24 13 25 25 4 5 5 27 28 29 28 29 29 106.6975 107.4063 117.201 123.6106 118.493 117.8957 105.1927 109.1909 109.1847 109.4856 109.5607 113.8639 110.3371 128.7229 120.9365 108.9485 128.7035 122.3381 110.1784 111.2112 110.2135 108.7261 107.7348 108.6887 111.3853 110.2056 110.3246 108.5028 108.4835 107.841 121.4133 120.3756 118.135 116.6154 121.8251 121.5589 120.2901 119.2457 120.4616 121.677 119.1148 119.206 122.5604 110.2 127.237 110.417 110.2566 111.1431 108.1401 108.3618 108.435 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 7 7 7 6 6 8 8 8 6 6 15 15 11 11 16 16 26 26 15 15 15 26 26 26 1 1 1 2 2 2 10 10 10 1 1 1 2 2 2 9 9 9 1 1 11 11 1 1 8 8 2 2 7 7 3 3 7 7 8 8 23 23 11 11 24 24 1 1 1 1 1 2 2 2 2 2 3 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 6 6 6 7 7 6 6 6 8 8 11 11 15 15 15 15 15 15 16 16 16 16 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 2 9 10 8 11 1 9 10 7 12 7 13 4 5 3 4 3 4 27 28 29 27 28 29 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 2 12 2 12 3 13 3 13 14 23 14 23 14 24 14 24 13 25 13 25 12 25 12 25 -11.5396 -128.9594 105.9647 7.6204 -173.0655 11.4219 128.6415 -105.8271 -7.1342 174.0043 65.8332 -117.399 6.9623 -173.5911 -179.7197 -0.3056 0.5845 179.9986 -6.2554 -125.6937 114.0327 173.4421 54.0038 -66.2698 -62.8101 57.8217 178.43 -177.487 -56.8551 63.7531 59.4967 -179.8714 -59.2632 -57.4302 63.0534 -177.9692 57.2843 177.7679 -63.2547 -179.7404 -59.2569 59.7205 -0.3427 178.6058 -179.7187 -0.7702 -1.9522 -178.79 177.2979 0.4601 178.9552 -0.7571 0.2296 -179.4827 -176.5201 2.8925 0.3519 179.7645 0.5981 -179.945 -179.6887 -0.2318 -0.9002 179.6434 179.6944 0.238 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 446 A 430 A 680 446 1150.4682526092 29 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 430 RedAO= T EigKep= 1.49D-06 NBF= 430 NBsUse= 429 1.00D-06 EigRej= 5.87D-07 NBFU= 429 Berny optimization. local minimum Step number 25 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00035 0.00222 0.00257 0.00610 0.00664 0.01188 0.01622 0.02169 0.02194 0.02220 0.02246 0.02282 0.02298 0.02329 0.02374 0.02482 0.02584 0.04669 0.05907 0.05921 0.05938 0.05992 0.07547 0.07809 0.08076 0.08782 0.09647 0.13987 0.14944 0.15718 0.15924 0.15945 0.16000 0.16001 0.16002 0.16005 0.16013 0.16035 0.16083 0.16400 0.17842 0.18766 0.19431 0.22136 0.23190 0.23558 0.24242 0.24806 0.25551 0.25772 0.26798 0.30919 0.31455 0.33295 0.34748 0.34816 0.34859 0.34879 0.34889 0.34916 0.35107 0.35190 0.35374 0.35482 0.35748 0.35837 0.35901 0.39172 0.42235 0.43268 0.44209 0.46800 0.47541 0.48505 0.48925 0.50263 0.51053 0.52020 0.54800 0.62987 0.93646 -2.26189797e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 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 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 2.77895 2.58199 2.76810 2.59907 2.63700 2.61740 2.31196 2.52400 2.75625 1.90802 2.84844 2.85953 2.62511 2.60851 2.60788 2.06250 2.06185 2.06259 2.06366 2.06253 2.06266 2.64246 2.65554 2.04526 2.63324 2.04646 2.04671 2.06353 2.05620 2.06322 1.85433 1.86621 2.04244 2.11761 2.06817 2.09736 1.83037 1.90088 1.89926 1.90513 1.90534 2.01396 1.93347 2.24523 2.10437 1.90629 2.24047 2.13617 1.91248 1.91848 1.91171 1.91107 1.89920 1.91076 1.91655 1.91346 1.91270 1.90792 1.90874 1.90437 2.11460 2.09799 2.06906 2.03864 2.11738 2.12717 2.09805 2.07001 2.11512 2.12003 2.08089 2.08224 2.14646 1.93289 2.20378 1.93649 1.88818 1.93507 1.90171 1.90035 1.90148 -0.23404 -2.27146 1.80286 0.15193 -3.00589 0.23474 2.26923 -1.79799 -0.15060 3.01528 1.22053 -1.98141 0.11710 -3.03568 -3.12069 0.00927 0.03137 -3.12187 -1.07332 3.12471 1.04067 2.05764 -0.02752 -2.11156 -1.10367 0.99726 3.09733 -3.09280 -0.99187 1.10820 1.03767 3.13860 -1.04452 -0.99640 1.10007 -3.09340 0.99198 3.08845 -1.10502 -3.13860 -1.04213 1.04759 -0.00158 3.11746 -3.12846 -0.00942 -0.03555 -3.11777 3.08843 0.00621 3.11833 -0.02192 0.00390 -3.13635 -3.08078 0.06203 0.00202 -3.13835 0.00451 3.13829 -3.13843 -0.00466 -0.00752 -3.14129 3.13282 -0.00095 -0.00002 0.00002 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 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0.00007 0.00001 -0.00002 0.00004 0.00006 -0.00001 0.00001 0.00002 -0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00004 -0.00003 -0.00020 0.00010 0.00010 -0.00002 0.00002 0.00002 -0.00000 0.00001 -0.00002 -0.00000 -0.00002 0.00002 -0.00000 0.00002 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00004 0.00007 -0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00002 -0.00001 -0.00001 0.00008 -0.00007 0.00006 0.00006 -0.00005 -0.00001 -0.00005 -0.00001 -0.00025 -0.00025 -0.00025 0.00014 0.00012 0.00028 0.00029 0.00027 -0.00020 -0.00017 0.00018 0.00029 0.00021 0.00020 0.00011 0.00010 0.00002 0.00001 -0.00023 -0.00029 -0.00029 -0.00014 -0.00020 -0.00020 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00003 0.00002 0.00002 0.00001 0.00001 0.00001 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2.04241 2.11754 2.06821 2.09739 1.83036 1.90092 1.89929 1.90511 1.90533 2.01394 1.93345 2.24521 2.10442 1.90628 2.24050 2.13614 1.91247 1.91849 1.91171 1.91107 1.89920 1.91076 1.91657 1.91345 1.91270 1.90791 1.90874 1.90438 2.11456 2.09805 2.06904 2.03864 2.11738 2.12716 2.09805 2.07002 2.11512 2.12005 2.08089 2.08223 2.14646 1.93292 2.20375 1.93650 1.88820 1.93503 1.90172 1.90034 1.90148 -0.23444 -2.27185 1.80246 0.15218 -3.00561 0.23513 2.26966 -1.79762 -0.15085 3.01499 1.22038 -1.98151 0.11750 -3.03529 -3.12056 0.00938 0.03145 -3.12179 -1.07356 3.12443 1.04040 2.05744 -0.02775 -2.11179 -1.10368 0.99725 3.09733 -3.09280 -0.99187 1.10820 1.03771 3.13864 -1.04447 -0.99635 1.10010 -3.09336 0.99203 3.08848 -1.10499 -3.13861 -1.04215 1.04757 -0.00159 3.11749 -3.12848 -0.00940 -0.03553 -3.11780 3.08847 0.00620 3.11835 -0.02190 0.00388 -3.13637 -3.08082 0.06200 0.00203 -3.13833 0.00453 3.13828 -3.13841 -0.00467 -0.00754 -3.14128 3.13280 -0.00095 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000004 0.001238 0.000422 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.079598e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 3 3 4 5 5 5 6 6 7 7 8 9 9 9 10 10 10 11 12 12 13 13 14 16 16 16 6 7 6 8 11 15 15 15 16 26 9 10 8 11 12 17 18 19 20 21 22 13 14 23 14 24 25 27 28 29 1.4706 1.3663 1.4648 1.3754 1.3954 1.3851 1.2234 1.3356 1.4585 1.0097 1.5073 1.5132 1.3891 1.3804 1.38 1.0914 1.0911 1.0915 1.092 1.0914 1.0915 1.3983 1.4053 1.0823 1.3935 1.0829 1.0831 1.092 1.0881 1.0918 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 6 6 11 15 15 16 1 1 1 2 2 9 1 1 8 2 2 7 6 6 6 17 17 18 6 6 6 20 20 21 3 3 7 8 8 14 11 11 14 12 12 13 3 3 4 5 5 5 27 27 28 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 7 8 15 16 26 26 2 9 10 9 10 10 8 11 11 7 12 12 17 18 19 18 19 19 20 21 22 21 22 22 7 13 13 14 23 23 14 24 24 13 25 25 4 5 5 27 28 29 28 29 29 106.2452 106.9259 117.023 121.3302 118.4972 120.1699 104.8726 108.9122 108.8197 109.1557 109.1679 115.3916 110.7796 128.6423 120.5716 109.2223 128.3693 122.3936 109.5773 109.921 109.533 109.496 108.8159 109.4784 109.8103 109.6331 109.5897 109.316 109.363 109.1124 121.1579 120.2059 118.5484 116.8054 121.3169 121.8777 120.2095 118.6028 121.1877 121.4688 119.2261 119.3036 122.9832 110.7463 126.267 110.9526 108.1846 110.8713 108.9598 108.882 108.9467 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 7 7 7 6 6 8 8 8 6 6 15 15 11 11 16 16 26 26 15 15 15 26 26 26 1 1 1 2 2 2 10 10 10 1 1 1 2 2 2 9 9 9 1 1 11 11 1 1 8 8 2 2 7 7 3 3 7 7 8 8 23 23 11 11 24 1 1 1 1 1 2 2 2 2 2 3 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 6 6 6 7 7 6 6 6 8 8 11 11 15 15 15 15 15 15 16 16 16 16 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 2 9 10 8 11 1 9 10 7 12 7 13 4 5 3 4 3 4 27 28 29 27 28 29 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 2 12 2 12 3 13 3 13 14 23 14 23 14 24 14 24 13 25 13 25 12 25 12 -13.4096 -130.1451 103.2965 8.7047 -172.2249 13.4494 130.0175 -103.0173 -8.6289 172.7627 69.9313 -113.5262 6.7096 -173.9315 -178.8021 0.5309 1.7973 -178.8697 -61.4965 179.0327 59.6261 117.8942 -1.5766 -120.9832 -63.2358 57.1387 177.4637 -177.2043 -56.8298 63.4952 59.4539 179.8284 -59.8467 -57.0894 63.0291 -177.2388 56.8363 176.9549 -63.313 -179.8283 -59.7097 60.0224 -0.0908 178.6171 -179.2475 -0.5396 -2.0366 -178.6349 176.9539 0.3556 178.6671 -1.256 0.2233 -179.6998 -176.5159 3.5542 0.1159 -179.814 0.2586 179.8105 -179.8188 -0.2668 -0.431 -179.9826 179.4971 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0250610714 PCM SMD-Coulomb. 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5.934236 5.962771 7.486022 3.163409 3.794219 2.620063 1.781674 1.778418 0.000000 4.418400 2.800617 5.307108 5.875301 7.364932 4.170781 3.408627 2.151404 5.136323 4.859549 3.912925 1.082306 3.428540 2.180030 6.099326 8.499004 6.109552 5.024580 5.333215 4.535625 5.872748 5.058797 0.000000 4.599116 5.195391 2.632073 3.929515 4.495703 5.616331 3.364218 3.838250 6.717570 6.311950 2.139623 3.426370 1.082940 2.162717 3.571093 5.738606 7.214800 6.485134 7.519658 5.757163 6.826988 7.149163 4.331528 0.000000 5.193813 4.610311 4.561856 5.480606 6.636518 5.621119 3.842164 3.357717 6.721188 6.323402 3.396595 2.152679 2.142915 1.083073 5.483952 7.840965 7.518956 6.484832 7.225435 5.770770 7.155242 6.845746 2.505784 2.484408 0.000000 4.525619 6.657896 2.344019 3.157192 1.009682 5.978231 4.526747 5.892045 6.627570 6.471139 3.732785 6.558255 4.670423 6.006737 2.022435 2.151056 6.402482 6.547222 7.694717 6.276633 6.233793 7.557394 7.639121 4.559963 6.800185 0.000000 4.898214 7.047970 4.032333 2.879116 2.111600 6.025852 5.350612 6.633025 6.760035 5.852731 5.050395 7.542168 6.169530 7.312138 2.775006 1.091976 6.280305 7.119910 7.684712 5.612700 5.262790 6.879579 8.548254 6.302941 8.201666 2.861422 0.000000 5.961886 8.177862 4.305776 3.877330 2.074095 7.269460 6.215652 7.572845 7.932993 7.345221 5.591955 8.336585 6.554991 7.858015 3.307841 1.088094 7.484006 8.092744 8.940837 7.100607 6.839360 8.410647 9.398406 6.427256 8.650414 2.311301 1.774385 0.000000 5.710570 7.683827 4.012579 2.860715 2.110471 6.929715 5.750338 6.988566 7.884827 6.788898 5.073086 7.617806 5.871033 7.095486 2.761737 1.091806 7.589860 8.167449 8.820378 6.303425 6.410868 7.829928 8.637653 5.729491 7.819863 2.874957 1.776544 1.774102 0.000000 C11H13NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1219999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;5;1;2;3;4;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6415,-.9928,-.487;2.7675,-.2635,.1149;-1.6796,.8155,-.7959;-2.0261,-.2266,1.2176;-3.5187,-.4264,-.4988;1.9596,-1.4745,-.0475;.6342,.3555,-.266;1.8993,.803,.0932;2.5576,-2.3253,-1.1387;1.8079,-2.1544,1.2958;-.419,1.2411,-.3753;2.1694,2.1328,.3445;-.1815,2.5961,-.1242;1.0953,3.0311,.2255;-2.3965,.0135,.0766;-4.4616,-1.2711,.2255;1.933,-3.2057,-1.2996;2.623,-1.7511,-2.0641;3.5559,-2.6515,-.8414;1.3657,-1.4606,2.0139;1.1622,-3.0284,1.1936;2.7871,-2.4738,1.657;3.163,2.463,.6185;-1.0077,3.2913,-.2068;1.2627,4.0839,.417;-3.7012,-.1689,-1.4579;-3.9936,-2.2112,.5249;-5.2995,-1.4877,-.434;-4.8343,-.7624,1.1168; 0.7753788 0.4084300 0.2999277 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= 446 446 446 446 446 MxSgAt= 29 MxSgA2= 29. 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= 430 RedAO= T EigKep= 1.56D-06 NBF= 430 NBsUse= 429 1.00D-06 EigRej= 6.23D-07 NBFU= 429 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= 446 446 446 446 446 MxSgAt= 29 MxSgA2= 29. 1 -7.54959502e-01 -6.65036493e-01 -1.06865759e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.011555494 0.008368163 0.005745300 0.016304390 0.002138736 -0.001514151 -0.004578892 -0.005755765 0.011850610 0.004645278 0.005713778 -0.016131477 -0.004244828 0.001081803 0.004025764 0.003534357 0.014546858 -0.000769359 -0.001893846 -0.006580894 -0.000657825 -0.002102406 -0.008248615 -0.001320857 0.002176011 0.003229380 0.003920877 -0.000266411 0.003417584 -0.005319103 0.007341552 -0.004376810 -0.001996943 0.004825897 -0.002361938 -0.001071001 -0.003607948 -0.004059606 0.001073478 0.001799731 -0.004883537 -0.001482358 -0.006427038 0.000665177 0.004129003 -0.005576950 0.005006823 -0.003566954 -0.002171513 0.000578758 -0.000611159 -0.000754190 -0.002543585 -0.000124370 0.001526769 -0.000481916 -0.001626067 -0.000590749 -0.002762680 0.000983435 -0.001662036 0.000576631 0.001631638 0.002261114 -0.000540020 0.000780689 0.000869896 0.000589509 -0.000160024 -0.001501730 0.000551492 0.000176908 0.000277143 -0.001490467 -0.000354782 0.001546480 -0.001947522 0.002306791 0.002061579 -0.000364413 -0.001257536 -0.000389053 0.001644398 0.001837786 -0.001847114 -0.001711323 -0.000498314 0.016304390 0.004598820 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -782.922282401147 -782.922285100020 -0.000002698873 -782.922285116353 -0.000000016333 -782.922285129786 -0.000000013433 -782.922285130339 -0.000000000553 -782.922285130476 -0.000000000137 -782.922285130431 0.000000000045 -782.922285130480 -0.000000000048 -782.922285130 8 7.797819228757e+02 -4.112177198647e+03 1.408872298168e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246319278 LenY= 4246119916 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) PT74452.200S 2023-10-13T19:42:54.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O O N C C C C C C C C C C C H H H H H H H H H H H H H -0.025389 -0.032832 -0.134918 -0.438722 -0.330976 -0.485795 1.033760 0.739962 -0.346092 -0.291423 -0.746658 -1.058684 0.066305 -0.202459 0.077691 -0.264924 0.184286 0.181685 0.183915 0.180061 0.186224 0.186939 0.166155 0.163123 0.170263 0.330747 0.171616 0.166421 0.169718 -0.00000 -19.18467 -19.17303 -19.17032 -19.11612 -14.35032 -10.33631 -10.30236 -10.24820 -10.24337 -10.24271 -10.19956 -10.18310 -10.18201 -10.18093 -10.16441 -10.16300 -1.13242 -1.12404 -1.04261 -1.03659 -0.94343 -0.87325 -0.80557 -0.77029 -0.73246 -0.71835 -0.70790 -0.64541 -0.63700 -0.61320 -0.59887 -0.57921 -0.54621 -0.51192 -0.50151 -0.49375 -0.48757 -0.47703 -0.45943 -0.45484 -0.43932 -0.43202 -0.41692 -0.41559 -0.40717 -0.39824 -0.39717 -0.39146 -0.38682 -0.37958 -0.37153 -0.36785 -0.36453 -0.33280 -0.32605 -0.30858 -0.27605 -0.25319 -0.22282 -0.01694 -0.00869 0.00304 0.01761 0.01946 0.02533 0.02888 0.03736 0.03993 0.04309 0.04419 0.05396 0.05779 0.06174 0.06485 0.06780 0.07339 0.07612 0.08513 0.09171 0.09764 0.09878 0.10117 0.10799 0.11077 0.11994 0.12379 0.12511 0.12950 0.13343 0.13558 0.14063 0.14215 0.14669 0.15977 0.16390 0.16527 0.17081 0.17302 0.17726 0.18105 0.18749 0.19221 0.19599 0.19802 0.20211 0.20380 0.20756 0.21087 0.21386 0.21603 0.21958 0.22638 0.22730 0.23209 0.23965 0.24344 0.24560 0.24709 0.25342 0.25904 0.26082 0.26347 0.27216 0.27296 0.27911 0.28210 0.28537 0.28888 0.30111 0.30409 0.30513 0.31181 0.32199 0.32469 0.32647 0.33395 0.34122 0.34940 0.35733 0.36038 0.36407 0.36719 0.37719 0.38207 0.39071 0.39456 0.40216 0.41910 0.42785 0.44086 0.44591 0.45027 0.45782 0.46845 0.47075 0.48473 0.50057 0.50504 0.51405 0.51788 0.53014 0.54675 0.55340 0.55842 0.55941 0.57200 0.57846 0.59335 0.60551 0.60996 0.61474 0.61863 0.63130 0.63404 0.64085 0.64307 0.65470 0.66276 0.66750 0.66911 0.67757 0.68498 0.69590 0.70358 0.70722 0.71628 0.71923 0.72985 0.73470 0.74488 0.76296 0.77365 0.77705 0.78705 0.79798 0.81706 0.83422 0.83593 0.85414 0.86500 0.86957 0.88796 0.89337 0.90732 0.90918 0.92930 0.94631 0.95997 0.97943 0.98779 0.98985 1.00832 1.02553 1.03223 1.04857 1.06224 1.07224 1.08337 1.09383 1.12710 1.13019 1.14070 1.14796 1.15822 1.16376 1.18283 1.20935 1.22088 1.23056 1.23857 1.25774 1.27256 1.28473 1.29242 1.33062 1.34222 1.34507 1.36743 1.39124 1.41612 1.43296 1.45129 1.45824 1.46073 1.47217 1.48170 1.48786 1.49983 1.50314 1.51440 1.52115 1.53983 1.54501 1.55436 1.56029 1.56870 1.57703 1.60725 1.61042 1.61922 1.63655 1.64283 1.64753 1.66348 1.67048 1.68032 1.69774 1.71272 1.72005 1.73217 1.75390 1.76411 1.77388 1.77704 1.78802 1.80218 1.81703 1.82129 1.84099 1.85913 1.86953 1.88907 1.89042 1.91381 1.92054 1.92747 1.94602 1.95780 1.95798 1.96902 1.98169 1.98871 2.00567 2.02597 2.04106 2.06846 2.06950 2.07846 2.09991 2.13603 2.16976 2.19648 2.20534 2.21333 2.23247 2.24424 2.29531 2.30934 2.31640 2.32240 2.33573 2.36696 2.42916 2.43507 2.44313 2.49249 2.50379 2.50992 2.51600 2.52537 2.52935 2.53468 2.55424 2.56696 2.57305 2.59548 2.60652 2.63567 2.64006 2.66202 2.67100 2.68396 2.68943 2.70332 2.70972 2.73137 2.73951 2.74107 2.76738 2.76873 2.78609 2.79488 2.79599 2.84936 2.86206 2.87450 2.88381 2.90547 2.91962 2.92923 2.96849 2.97673 2.99682 3.01190 3.03372 3.06267 3.08028 3.08837 3.09977 3.10434 3.10673 3.13446 3.13955 3.18304 3.19885 3.24086 3.26461 3.31202 3.35119 3.36324 3.37970 3.40099 3.42815 3.46374 3.52336 3.55636 3.58760 3.63269 3.65107 3.69574 3.75558 3.78336 3.79005 3.80971 3.83273 3.85644 3.86406 3.86804 3.94180 4.02692 4.06178 4.07511 4.11471 4.18395 4.20094 4.21266 4.24771 4.29086 4.81881 4.84142 4.89508 5.07198 5.09654 5.12175 5.14196 5.20466 5.36062 5.42028 5.46364 5.62976 5.74496 5.85167 5.92720 23.57370 23.70616 23.83812 23.91962 23.92893 23.94022 23.96316 23.98340 24.06942 24.08557 24.18208 35.60938 49.92175 49.96621 50.00209 50.00916 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O O N C C C C C C C C C C C H H H H H H H H H H H H H -0.042885 -0.049428 -0.144334 -0.435271 -0.371794 -0.474337 0.994455 0.714147 -0.367497 -0.279681 -0.760149 -1.017936 0.123444 -0.217177 0.113781 -0.290276 0.186077 0.185137 0.185834 0.182790 0.187995 0.188947 0.169169 0.165534 0.173817 0.349353 0.180621 0.172561 0.177103 -0.00000 -7.10486290e-01 -7.04751026e-01 -1.03194095e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8059 -1.7913 -2.6229 3.6537 -69.3454 -79.3437 -97.9314 0.4380 9.4475 1.9208 12.8614 2.8631 -15.7245 0.4380 9.4475 1.9208 -125.5395 -4.0634 -13.7751 13.1715 -35.1794 -25.6355 -2.4310 -12.2950 5.7655 1.3629 -2489.2173 -1451.9113 -382.6146 105.8443 103.4037 -14.5073 19.7553 30.5414 0.4865 -670.0605 -538.5233 -351.5250 22.1424 13.6027 -12.7126 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -782.9222851 2.257E-9 8.456E-6 9.6493056,2.0353553,-11.6846609,0.1844799,-6.9640599,1.5422234 C01 [X(C11H13N1O4)] -0.7445491 0.6439114 1.0475647 0.000020208 0.000028559 -0.000000264 0.000009450 -0.000006034 0.000003663 -0.000004527 -0.000001587 -0.000004975 -0.000000429 -0.000000078 -0.000009525 -0.000001582 0.000000960 0.000009906 -0.000035343 -0.000008723 0.000003557 -0.000000705 -0.000026816 -0.000004725 0.000004829 0.000004936 0.000002656 0.000005402 0.000007783 -0.000008136 0.000003630 0.000000048 -0.000012050 -0.000005217 0.000007404 0.000008768 -0.000002025 -0.000001037 0.000005254 0.000003328 -0.000000636 0.000007657 -0.000003228 -0.000000092 0.000011595 0.000013464 -0.000007090 0.000014296 -0.000007543 0.000008917 -0.000009688 0.000000185 0.000003738 -0.000010211 0.000000427 0.000006073 -0.000005221 -0.000000077 0.000001402 -0.000009257 -0.000000711 -0.000006698 -0.000004804 -0.000000001 -0.000004475 -0.000008919 0.000000195 -0.000006540 -0.000007756 -0.000000831 -0.000003776 0.000007966 -0.000000894 -0.000000096 0.000011861 -0.000001452 -0.000002009 0.000013622 0.000001122 0.000006160 0.000005250 -0.000000062 0.000001098 -0.000007182 0.000000214 0.000001670 -0.000002467 0.000002172 -0.000003061 -0.000000871 210.1219999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;5;1;2;3;4;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5931,1.0519,.5422;2.7507,.4293,-.0671;-1.6523,-.8594,.7831;-2.0314,.2264,-1.2011;-3.5399,.3134,.5108;1.8923,1.6005,.1255;.643,-.2885,.2818;1.9275,-.6724,-.0822;2.4487,2.4428,1.2449;1.7194,2.3129,-1.1983;-.3729,-1.2199,.3583;2.254,-1.9818,-.3706;-.0779,-2.5558,.0692;1.2177,-2.927,-.2849;-2.3974,-.0624,-.07;-4.5134,1.1394,-.1946;1.7871,3.2914,1.4276;2.5331,1.8447,2.1536;3.434,2.8187,.9638;1.3102,1.6229,-1.9392;1.0374,3.156,-1.0746;2.6864,2.6832,-1.5437;3.2619,-2.2623,-.6478;-.875,-3.2867,.126;1.4297,-3.9658,-.5061;-3.7166,.0204,1.4607;-4.0833,2.1064,-.4633;-5.363,1.3015,.4656;-4.86,.6422,-1.1027; Gaussian 16 GINC-BELVIS8 VALENTIN Optimization Bendiocarb/ CONF1 water EM64L-G16RevC.01 81 C1[X(C11H13NO4)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1219999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;5;1;2;3;4;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5931,1.0519,.5422;2.7507,.4293,-.0671;-1.6523,-.8594,.7831;-2.0314,.2264,-1.2011;-3.5399,.3134,.5108;1.8923,1.6005,.1255;.643,-.2885,.2818;1.9275,-.6724,-.0822;2.4487,2.4428,1.2449;1.7194,2.3129,-1.1983;-.3729,-1.2199,.3583;2.254,-1.9818,-.3706;-.0779,-2.5558,.0692;1.2177,-2.927,-.2849;-2.3974,-.0624,-.0701;-4.5134,1.1394,-.1946;1.7871,3.2914,1.4276;2.5331,1.8447,2.1536;3.434,2.8187,.9638;1.3102,1.6229,-1.9392;1.0374,3.156,-1.0746;2.6864,2.6832,-1.5437;3.2619,-2.2623,-.6478;-.875,-3.2867,.126;1.4297,-3.9658,-.5061;-3.7166,.0204,1.4607;-4.0833,2.1064,-.4633;-5.363,1.3015,.4656;-4.86,.6422,-1.1027; Optimization Bendiocarb/ CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/valentin/Almacen/Insecticides/G1/Bendiocarb/gaussian/water/CONF1/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 3 3 4 5 5 5 6 6 7 7 8 9 9 9 10 10 10 11 12 12 13 13 14 16 16 16 6 7 6 8 11 15 15 15 16 26 9 10 8 11 12 17 18 19 20 21 22 13 14 23 14 24 25 27 28 29 1.4706 1.3663 1.4648 1.3754 1.3954 1.3851 1.2234 1.3356 1.4585 1.0097 1.5073 1.5132 1.3891 1.3804 1.38 1.0914 1.0911 1.0915 1.092 1.0914 1.0915 1.3983 1.4053 1.0823 1.3935 1.0829 1.0831 1.092 1.0881 1.0918 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 6 6 11 15 15 16 1 1 1 2 2 9 1 1 8 2 2 7 6 6 6 17 17 18 6 6 6 20 20 21 3 3 7 8 8 14 11 11 14 12 12 13 3 3 4 5 5 5 27 27 28 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 7 8 15 16 26 26 2 9 10 9 10 10 8 11 11 7 12 12 17 18 19 18 19 19 20 21 22 21 22 22 7 13 13 14 23 23 14 24 24 13 25 25 4 5 5 27 28 29 28 29 29 106.2452 106.9259 117.023 121.3302 118.4972 120.1699 104.8726 108.9122 108.8197 109.1557 109.1679 115.3916 110.7796 128.6423 120.5716 109.2223 128.3693 122.3936 109.5773 109.921 109.533 109.496 108.8159 109.4784 109.8103 109.6331 109.5897 109.316 109.363 109.1124 121.1579 120.2059 118.5484 116.8054 121.3169 121.8777 120.2095 118.6028 121.1877 121.4688 119.2261 119.3036 122.9832 110.7463 126.267 110.9526 108.1846 110.8713 108.9598 108.882 108.9467 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 7 7 7 6 6 8 8 8 6 6 15 15 11 11 16 16 26 26 15 15 15 26 26 26 1 1 1 2 2 2 10 10 10 1 1 1 2 2 2 9 9 9 1 1 11 11 1 1 8 8 2 2 7 7 3 3 7 7 8 8 23 23 11 11 24 24 1 1 1 1 1 2 2 2 2 2 3 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 6 6 6 7 7 6 6 6 8 8 11 11 15 15 15 15 15 15 16 16 16 16 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 2 9 10 8 11 1 9 10 7 12 7 13 4 5 3 4 3 4 27 28 29 27 28 29 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 2 12 2 12 3 13 3 13 14 23 14 23 14 24 14 24 13 25 13 25 12 25 12 25 -13.4096 -130.1451 103.2965 8.7047 -172.2249 13.4494 130.0175 -103.0173 -8.6289 172.7627 69.9313 -113.5262 6.7096 -173.9315 -178.8021 0.5309 1.7973 -178.8697 -61.4965 179.0327 59.6261 117.8942 -1.5766 -120.9832 -63.2358 57.1387 177.4637 -177.2043 -56.8298 63.4952 59.4539 179.8284 -59.8467 -57.0894 63.0291 -177.2388 56.8363 176.9549 -63.313 -179.8283 -59.7097 60.0224 -0.0908 178.6171 -179.2475 -0.5396 -2.0366 -178.6349 176.9539 0.3556 178.6671 -1.256 0.2233 -179.6998 -176.5159 3.5542 0.1159 -179.814 0.2586 179.8105 -179.8188 -0.2668 -0.431 -179.9826 179.4971 -0.0546 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00032 0.00195 0.00243 0.00247 0.00346 0.00353 0.01154 0.01564 0.01682 0.01735 0.01850 0.01980 0.02088 0.02296 0.02391 0.02842 0.03017 0.03867 0.04249 0.04301 0.04306 0.04445 0.05983 0.06055 0.07831 0.08275 0.09378 0.10343 0.10901 0.11114 0.11504 0.11937 0.12497 0.12723 0.12931 0.13420 0.14554 0.14931 0.16027 0.16270 0.16304 0.16940 0.17988 0.18394 0.18776 0.19006 0.19142 0.19883 0.20543 0.23480 0.23731 0.24031 0.28212 0.28960 0.29403 0.33056 0.33387 0.33522 0.33840 0.33924 0.34010 0.34068 0.34501 0.34536 0.34661 0.34961 0.35431 0.36127 0.36234 0.36361 0.36629 0.37504 0.39885 0.41158 0.45273 0.45733 0.46719 0.47471 0.51171 0.52374 0.77328 Angle between quadratic step and forces= 74.21 degrees. 1 2 3 0.00185287 0.00000182 0.00000000 0.00000072 0.00000008 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 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 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 2.77895 2.58199 2.76810 2.59907 2.63700 2.61740 2.31196 2.52400 2.75625 1.90802 2.84844 2.85953 2.62511 2.60851 2.60788 2.06250 2.06185 2.06259 2.06366 2.06253 2.06266 2.64246 2.65554 2.04526 2.63324 2.04646 2.04671 2.06353 2.05620 2.06322 1.85433 1.86621 2.04244 2.11761 2.06817 2.09736 1.83037 1.90088 1.89926 1.90513 1.90534 2.01396 1.93347 2.24523 2.10437 1.90629 2.24047 2.13617 1.91248 1.91848 1.91171 1.91107 1.89920 1.91076 1.91655 1.91346 1.91270 1.90792 1.90874 1.90437 2.11460 2.09799 2.06906 2.03864 2.11738 2.12717 2.09805 2.07001 2.11512 2.12003 2.08089 2.08224 2.14646 1.93289 2.20378 1.93649 1.88818 1.93507 1.90171 1.90035 1.90148 -0.23404 -2.27146 1.80286 0.15193 -3.00589 0.23474 2.26923 -1.79799 -0.15060 3.01528 1.22053 -1.98141 0.11710 -3.03568 -3.12069 0.00927 0.03137 -3.12187 -1.07332 3.12471 1.04067 2.05764 -0.02752 -2.11156 -1.10367 0.99726 3.09733 -3.09280 -0.99187 1.10820 1.03767 3.13860 -1.04452 -0.99640 1.10007 -3.09340 0.99198 3.08845 -1.10502 -3.13860 -1.04213 1.04759 -0.00158 3.11746 -3.12846 -0.00942 -0.03555 -3.11777 3.08843 0.00621 3.11833 -0.02192 0.00390 -3.13635 -3.08078 0.06203 0.00202 -3.13835 0.00451 3.13829 -3.13843 -0.00466 -0.00752 -3.14129 3.13282 -0.00095 -0.00002 0.00002 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -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 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00020 0.00012 0.00008 0.00003 -0.00003 -0.00000 0.00001 0.00002 0.00005 0.00001 -0.00002 0.00007 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00002 -0.00000 -0.00002 -0.00012 -0.00017 0.00001 -0.00005 0.00001 0.00003 -0.00006 0.00008 0.00007 -0.00002 -0.00000 -0.00007 -0.00007 -0.00000 0.00007 -0.00003 0.00007 -0.00004 -0.00002 0.00002 -0.00001 0.00000 -0.00000 0.00001 0.00004 -0.00003 0.00000 -0.00004 -0.00001 0.00003 0.00005 -0.00000 -0.00005 -0.00001 0.00002 -0.00001 -0.00000 0.00001 -0.00001 0.00003 -0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00005 -0.00000 -0.00009 0.00003 0.00000 0.00001 -0.00160 -0.00159 -0.00161 0.00108 0.00102 0.00157 0.00162 0.00152 -0.00096 -0.00091 -0.00158 -0.00159 0.00153 0.00138 0.00010 -0.00006 0.00082 0.00066 -0.00095 -0.00101 -0.00097 -0.00167 -0.00174 -0.00170 -0.00001 -0.00001 0.00001 0.00003 0.00004 0.00005 0.00010 0.00011 0.00012 0.00010 0.00007 0.00009 0.00006 0.00003 0.00005 -0.00001 -0.00005 -0.00003 -0.00007 -0.00011 -0.00002 -0.00006 0.00012 0.00013 0.00006 0.00007 -0.00005 -0.00004 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00005 -0.00001 0.00005 -0.00002 -0.00004 0.00002 -0.00007 -0.00000 -0.00020 0.00012 0.00008 0.00003 -0.00003 -0.00000 0.00001 0.00002 0.00005 0.00001 -0.00002 0.00007 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00002 -0.00000 -0.00002 -0.00012 -0.00017 0.00001 -0.00005 0.00001 0.00003 -0.00006 0.00008 0.00007 -0.00002 -0.00000 -0.00007 -0.00007 -0.00000 0.00007 -0.00003 0.00007 -0.00004 -0.00002 0.00002 -0.00001 0.00000 -0.00000 0.00001 0.00004 -0.00003 0.00000 -0.00004 -0.00001 0.00003 0.00005 -0.00000 -0.00005 -0.00001 0.00002 -0.00001 -0.00000 0.00001 -0.00001 0.00003 -0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00005 -0.00000 -0.00009 0.00003 0.00000 0.00001 -0.00160 -0.00159 -0.00161 0.00108 0.00102 0.00157 0.00162 0.00152 -0.00096 -0.00091 -0.00158 -0.00159 0.00153 0.00138 0.00010 -0.00006 0.00082 0.00066 -0.00095 -0.00101 -0.00097 -0.00167 -0.00174 -0.00170 -0.00001 -0.00001 0.00001 0.00003 0.00004 0.00005 0.00010 0.00011 0.00012 0.00010 0.00007 0.00009 0.00006 0.00003 0.00005 -0.00001 -0.00005 -0.00003 -0.00007 -0.00011 -0.00002 -0.00006 0.00012 0.00013 0.00006 0.00007 -0.00005 -0.00004 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00005 -0.00001 0.00005 -0.00002 -0.00004 0.00002 -0.00007 -0.00000 2.77874 2.58211 2.76818 2.59910 2.63697 2.61739 2.31197 2.52401 2.75630 1.90803 2.84842 2.85960 2.62511 2.60850 2.60788 2.06249 2.06184 2.06258 2.06367 2.06253 2.06265 2.64246 2.65554 2.04526 2.63325 2.04646 2.04671 2.06355 2.05620 2.06320 1.85421 1.86603 2.04244 2.11756 2.06818 2.09739 1.83031 1.90096 1.89934 1.90511 1.90534 2.01390 1.93340 2.24523 2.10444 1.90625 2.24054 2.13613 1.91246 1.91851 1.91170 1.91107 1.89919 1.91077 1.91659 1.91343 1.91270 1.90789 1.90874 1.90440 2.11465 2.09799 2.06901 2.03862 2.11740 2.12716 2.09805 2.07002 2.11512 2.12006 2.08088 2.08222 2.14646 1.93291 2.20375 1.93654 1.88817 1.93498 1.90173 1.90035 1.90149 -0.23565 -2.27305 1.80126 0.15300 -3.00487 0.23631 2.27086 -1.79647 -0.15156 3.01436 1.21896 -1.98299 0.11864 -3.03430 -3.12059 0.00921 0.03218 -3.12121 -1.07426 3.12370 1.03970 2.05597 -0.02926 -2.11325 -1.10369 0.99725 3.09734 -3.09277 -0.99183 1.10825 1.03776 3.13870 -1.04440 -0.99629 1.10013 -3.09331 0.99205 3.08847 -1.10497 -3.13861 -1.04218 1.04756 -0.00166 3.11735 -3.12848 -0.00948 -0.03543 -3.11764 3.08849 0.00627 3.11828 -0.02197 0.00390 -3.13635 -3.08080 0.06204 0.00200 -3.13834 0.00456 3.13827 -3.13838 -0.00467 -0.00756 -3.14127 3.13275 -0.00095 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000004 0.007170 0.001853 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.074663e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 446 A 430 A 430 680 446 59 59 1140.6150322164 29 29 29 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0250114494 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 2.326802 0.000000 2.958571 4.665901 0.000000 3.257117 4.918922 2.293514 0.000000 4.198652 6.318226 2.238965 2.283421 0.000000 1.470555 1.464818 4.364434 4.363900 5.595936 0.000000 1.366328 2.253759 2.417830 3.101066 4.232251 2.270145 0.000000 2.267891 1.375369 3.687670 4.211026 5.587169 2.282632 1.389147 0.000000 2.423111 2.422140 5.285443 5.564752 6.398170 1.507329 3.412907 3.425930 0.000000 2.426520 2.427145 5.035698 4.292072 5.880431 1.513201 3.180634 3.193878 2.553022 0.000000 2.475427 3.557794 1.395442 2.697096 3.521989 3.624914 1.380363 2.405348 4.707679 4.391046 0.000000 3.577002 2.480416 4.224964 4.891918 6.294050 3.634583 2.426577 1.380029 4.714339 4.406322 2.830663 0.000000 3.699895 4.114716 2.421985 3.629136 4.518078 4.600011 2.388644 2.755367 5.722919 5.342415 1.398331 2.441494 0.000000 4.111601 3.696292 3.694882 4.619496 5.811034 4.595863 2.759155 2.372404 5.717532 5.342528 2.420304 1.405253 1.393453 0.000000 3.249615 5.171596 1.385066 1.223438 1.335641 4.604948 3.069080 4.367762 5.611581 4.885014 2.371071 5.040888 3.408306 4.617450 0.000000 5.160203 7.299897 3.624521 2.829704 1.458547 6.430304 5.371657 6.691843 7.227863 6.421285 4.797467 7.454612 5.779060 7.027708 2.436637 0.000000 2.688003 3.369640 5.429092 5.557516 6.171472 2.136762 3.929119 4.243936 1.091426 2.803094 5.114787 5.590970 6.286019 6.475021 5.567948 6.852763 0.000000 2.643554 2.642372 5.167956 5.891282 6.474954 2.140846 3.409753 3.420652 1.091082 3.480819 4.589005 4.592550 5.525041 5.517724 5.735100 7.460869 1.782282 0.000000 3.371957 2.690470 6.279501 6.424771 7.424152 2.136238 4.231954 3.943473 1.091476 2.805400 5.582930 5.120324 6.482213 6.283635 6.586016 8.205149 1.775095 1.782130 0.000000 2.645326 2.646585 4.727555 3.696102 5.589379 2.145323 3.005215 3.016265 3.479523 1.092044 4.024044 4.042942 4.839666 4.842193 4.481147 6.098562 3.787745 4.277317 3.790505 0.000000 2.690556 3.374244 5.177803 4.244500 5.616554 2.142630 3.722904 4.053863 2.807306 1.091442 4.815665 5.326659 5.931037 6.136700 4.813038 5.971007 2.615696 3.791853 3.164355 1.781099 0.000000 3.375440 2.695180 6.065316 5.330103 6.971602 2.142131 4.042041 3.737808 2.809021 1.091512 5.311327 4.829587 6.139163 5.934236 5.962771 7.486022 3.163409 3.794219 2.620063 1.781674 1.778418 0.000000 4.418400 2.800617 5.307108 5.875301 7.364932 4.170781 3.408627 2.151404 5.136323 4.859549 3.912925 1.082306 3.428540 2.180030 6.099326 8.499004 6.109552 5.024580 5.333215 4.535625 5.872748 5.058797 0.000000 4.599116 5.195391 2.632073 3.929515 4.495703 5.616331 3.364218 3.838250 6.717570 6.311950 2.139623 3.426370 1.082940 2.162717 3.571093 5.738606 7.214800 6.485134 7.519658 5.757163 6.826988 7.149163 4.331528 0.000000 5.193813 4.610311 4.561856 5.480606 6.636518 5.621119 3.842164 3.357717 6.721188 6.323402 3.396595 2.152679 2.142915 1.083073 5.483952 7.840965 7.518956 6.484832 7.225435 5.770770 7.155242 6.845746 2.505784 2.484408 0.000000 4.525619 6.657896 2.344019 3.157192 1.009682 5.978231 4.526747 5.892045 6.627570 6.471139 3.732785 6.558255 4.670423 6.006737 2.022435 2.151056 6.402482 6.547222 7.694717 6.276633 6.233793 7.557394 7.639121 4.559963 6.800185 0.000000 4.898214 7.047970 4.032333 2.879116 2.111600 6.025852 5.350612 6.633025 6.760035 5.852731 5.050395 7.542168 6.169530 7.312138 2.775006 1.091976 6.280305 7.119910 7.684712 5.612700 5.262790 6.879579 8.548254 6.302941 8.201666 2.861422 0.000000 5.961886 8.177862 4.305776 3.877330 2.074095 7.269460 6.215652 7.572845 7.932993 7.345221 5.591955 8.336585 6.554991 7.858015 3.307841 1.088094 7.484006 8.092744 8.940837 7.100607 6.839360 8.410647 9.398406 6.427256 8.650414 2.311301 1.774385 0.000000 5.710570 7.683827 4.012579 2.860715 2.110471 6.929715 5.750338 6.988566 7.884827 6.788898 5.073086 7.617806 5.871033 7.095486 2.761737 1.091806 7.589860 8.167449 8.820378 6.303425 6.410868 7.829928 8.637653 5.729491 7.819863 2.874957 1.776544 1.774102 0.000000 C11H13NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1219999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;5;1;2;3;4;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6415,-.9928,-.487;2.7675,-.2635,.1149;-1.6796,.8155,-.7959;-2.0261,-.2266,1.2176;-3.5187,-.4264,-.4988;1.9596,-1.4745,-.0475;.6342,.3555,-.266;1.8993,.803,.0932;2.5576,-2.3253,-1.1387;1.8079,-2.1544,1.2958;-.419,1.2411,-.3753;2.1694,2.1328,.3445;-.1815,2.5961,-.1242;1.0953,3.0311,.2255;-2.3965,.0135,.0766;-4.4616,-1.2711,.2255;1.933,-3.2057,-1.2996;2.623,-1.7511,-2.0641;3.5559,-2.6515,-.8414;1.3657,-1.4606,2.0139;1.1622,-3.0284,1.1936;2.7871,-2.4738,1.657;3.163,2.463,.6185;-1.0077,3.2913,-.2068;1.2627,4.0839,.417;-3.7012,-.1689,-1.4579;-3.9936,-2.2112,.5249;-5.2995,-1.4877,-.434;-4.8343,-.7624,1.1168; 0.7753788 0.4084300 0.2999277 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= 430 RedAO= T EigKep= 1.56D-06 NBF= 430 NBsUse= 429 1.00D-06 EigRej= 6.23D-07 NBFU= 429 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= 446 446 446 446 446 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -782.922285130513 -782.922285131 1 7.797819227857e+02 -4.112177199293e+03 1.408872298904e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246319278 LenY= 4246119916 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= 29. Will process 30 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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. 8972 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 830000000 NMat= 87 IRICut= 217 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 2.43D-14 1.11D-09 XBig12= 1.63D+02 6.81D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 2.43D-14 1.11D-09 XBig12= 2.82D+01 1.27D+00. 87 vectors produced by pass 2 Test12= 2.43D-14 1.11D-09 XBig12= 1.68D-01 3.36D-02. 87 vectors produced by pass 3 Test12= 2.43D-14 1.11D-09 XBig12= 6.71D-04 2.71D-03. 87 vectors produced by pass 4 Test12= 2.43D-14 1.11D-09 XBig12= 1.81D-06 1.33D-04. 78 vectors produced by pass 5 Test12= 2.43D-14 1.11D-09 XBig12= 2.71D-09 3.22D-06. 32 vectors produced by pass 6 Test12= 2.43D-14 1.11D-09 XBig12= 3.44D-12 1.60D-07. 3 vectors produced by pass 7 Test12= 2.43D-14 1.11D-09 XBig12= 5.11D-15 7.81D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 548 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 232.468 1.423 239.872 16.316 4.173 162.391 240.136 0.090 243.001 23.115 6.003 169.616 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT29497.600S 2023-10-13T20:03:36.000 -19.18467 -19.17303 -19.17032 -19.11612 -14.35032 -10.33631 -10.30236 -10.24820 -10.24337 -10.24271 -10.19956 -10.18310 -10.18201 -10.18093 -10.16441 -10.16300 -1.13242 -1.12404 -1.04261 -1.03659 -0.94343 -0.87325 -0.80557 -0.77029 -0.73246 -0.71835 -0.70790 -0.64541 -0.63700 -0.61320 -0.59887 -0.57921 -0.54621 -0.51192 -0.50151 -0.49375 -0.48757 -0.47703 -0.45943 -0.45484 -0.43932 -0.43202 -0.41692 -0.41559 -0.40717 -0.39824 -0.39717 -0.39146 -0.38682 -0.37958 -0.37153 -0.36785 -0.36453 -0.33280 -0.32605 -0.30858 -0.27605 -0.25319 -0.22282 -0.01694 -0.00869 0.00304 0.01761 0.01946 0.02533 0.02888 0.03736 0.03993 0.04309 0.04419 0.05396 0.05779 0.06174 0.06485 0.06780 0.07339 0.07612 0.08513 0.09171 0.09764 0.09878 0.10117 0.10799 0.11077 0.11994 0.12379 0.12511 0.12950 0.13343 0.13558 0.14063 0.14215 0.14669 0.15977 0.16390 0.16527 0.17081 0.17302 0.17726 0.18105 0.18749 0.19221 0.19599 0.19802 0.20211 0.20380 0.20756 0.21087 0.21386 0.21603 0.21958 0.22638 0.22730 0.23209 0.23965 0.24344 0.24560 0.24709 0.25342 0.25904 0.26082 0.26347 0.27216 0.27296 0.27911 0.28210 0.28537 0.28888 0.30111 0.30409 0.30513 0.31181 0.32199 0.32469 0.32647 0.33395 0.34122 0.34940 0.35733 0.36038 0.36407 0.36719 0.37719 0.38207 0.39071 0.39456 0.40216 0.41910 0.42785 0.44086 0.44591 0.45027 0.45782 0.46845 0.47075 0.48473 0.50057 0.50504 0.51405 0.51788 0.53014 0.54675 0.55340 0.55842 0.55941 0.57200 0.57846 0.59335 0.60551 0.60996 0.61474 0.61863 0.63130 0.63404 0.64085 0.64307 0.65470 0.66276 0.66750 0.66911 0.67757 0.68498 0.69590 0.70358 0.70722 0.71628 0.71923 0.72985 0.73470 0.74488 0.76296 0.77365 0.77705 0.78705 0.79798 0.81706 0.83422 0.83593 0.85414 0.86500 0.86957 0.88796 0.89337 0.90732 0.90918 0.92930 0.94631 0.95997 0.97943 0.98779 0.98985 1.00832 1.02553 1.03223 1.04857 1.06224 1.07224 1.08337 1.09383 1.12710 1.13019 1.14070 1.14796 1.15822 1.16376 1.18283 1.20935 1.22088 1.23056 1.23857 1.25774 1.27256 1.28473 1.29242 1.33062 1.34222 1.34507 1.36743 1.39124 1.41612 1.43296 1.45129 1.45824 1.46073 1.47217 1.48170 1.48786 1.49983 1.50314 1.51440 1.52115 1.53983 1.54501 1.55436 1.56029 1.56870 1.57703 1.60725 1.61042 1.61922 1.63655 1.64283 1.64753 1.66348 1.67048 1.68032 1.69774 1.71272 1.72005 1.73217 1.75390 1.76411 1.77388 1.77704 1.78802 1.80218 1.81703 1.82129 1.84099 1.85913 1.86953 1.88907 1.89042 1.91381 1.92054 1.92747 1.94602 1.95780 1.95798 1.96902 1.98169 1.98871 2.00567 2.02597 2.04106 2.06846 2.06950 2.07846 2.09991 2.13603 2.16976 2.19648 2.20534 2.21333 2.23247 2.24424 2.29531 2.30934 2.31640 2.32240 2.33573 2.36696 2.42916 2.43507 2.44313 2.49249 2.50379 2.50992 2.51600 2.52537 2.52935 2.53468 2.55424 2.56696 2.57305 2.59548 2.60652 2.63567 2.64006 2.66202 2.67100 2.68396 2.68943 2.70332 2.70972 2.73137 2.73951 2.74107 2.76738 2.76873 2.78609 2.79488 2.79599 2.84936 2.86206 2.87450 2.88381 2.90547 2.91962 2.92923 2.96849 2.97673 2.99682 3.01190 3.03372 3.06267 3.08028 3.08837 3.09977 3.10434 3.10673 3.13446 3.13955 3.18304 3.19885 3.24086 3.26461 3.31202 3.35119 3.36324 3.37970 3.40099 3.42815 3.46374 3.52336 3.55636 3.58760 3.63269 3.65107 3.69574 3.75558 3.78336 3.79005 3.80971 3.83273 3.85644 3.86406 3.86804 3.94180 4.02692 4.06178 4.07511 4.11471 4.18395 4.20094 4.21266 4.24771 4.29086 4.81881 4.84142 4.89508 5.07198 5.09654 5.12175 5.14196 5.20466 5.36062 5.42028 5.46364 5.62976 5.74496 5.85167 5.92720 23.57370 23.70616 23.83812 23.91962 23.92893 23.94022 23.96316 23.98340 24.06942 24.08557 24.18208 35.60938 49.92175 49.96621 50.00209 50.00916 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O O N C C C C C C C C C C C H H H H H H H H H H H H H -0.042885 -0.049428 -0.144334 -0.435271 -0.371794 -0.474337 0.994455 0.714147 -0.367497 -0.279681 -0.760149 -1.017936 0.123444 -0.217177 0.113781 -0.290276 0.186077 0.185137 0.185834 0.182790 0.187995 0.188947 0.169168 0.165534 0.173817 0.349353 0.180621 0.172561 0.177103 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O O N C C C C C C C C C C C -0.042885 -0.049428 -0.144334 -0.435271 -0.022441 -0.474337 0.994455 0.714147 0.189551 0.280051 -0.760149 -0.848767 0.288978 -0.043360 0.113781 0.240009 0.00000 -7.10486302e-01 -7.04751557e-01 -1.03194117e+00 2.32467957e+02 1.42306149e+00 2.39871575e+02 1.63161945e+01 4.17339209e+00 1.62390631e+02 -9.5261 0.0003 0.0007 0.0010 0.8718 6.0668 26.0035 41.8677 53.1192 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 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0.0595271 0.0691238 0.0470296 0.1017151 0.0196322 0.1065215 -0.0020901 0.0073217 0.0151117 0.033315 -0.0506348 0.0083623 -0.0020375 -0.1097296 -0.1519786 -0.0347518 -0.0604292 232.7683703|-1.2674524|239.4671797|-16.1546818|5.764447|162.4946132 0.000020218 0.000028546 -0.000000268 0.000009460 -0.000006033 0.000003662 -0.000004513 -0.000001600 -0.000004972 -0.000000414 -0.000000069 -0.000009561 -0.000001594 0.000000968 0.000009906 -0.000035369 -0.000008714 0.000003563 -0.000000709 -0.000026801 -0.000004723 0.000004796 0.000004882 0.000002653 0.000005406 0.000007782 -0.000008138 0.000003637 0.000000052 -0.000012051 -0.000005184 0.000007414 0.000008765 -0.000002022 -0.000001008 0.000005259 0.000003305 -0.000000619 0.000007663 -0.000003203 -0.000000089 0.000011589 0.000013441 -0.000007095 0.000014337 -0.000007533 0.000008914 -0.000009683 0.000000185 0.000003738 -0.000010211 0.000000428 0.000006074 -0.000005222 -0.000000075 0.000001402 -0.000009257 -0.000000710 -0.000006697 -0.000004803 0.000000000 -0.000004476 -0.000008919 0.000000194 -0.000006540 -0.000007757 -0.000000837 -0.000003776 0.000007967 -0.000000899 -0.000000103 0.000011860 -0.000001453 -0.000002017 0.000013621 0.000001124 0.000006160 0.000005244 -0.000000062 0.000001098 -0.000007183 0.000000214 0.000001670 -0.000002468 0.000002171 -0.000003062 -0.000000873 210.1219999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;5;1;2;3;4;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5931,1.0519,.5422;2.7507,.4293,-.0671;-1.6523,-.8594,.7831;-2.0314,.2264,-1.2011;-3.5399,.3134,.5108;1.8923,1.6005,.1255;.643,-.2885,.2818;1.9275,-.6724,-.0822;2.4487,2.4428,1.2449;1.7194,2.3129,-1.1983;-.3729,-1.2199,.3583;2.254,-1.9818,-.3706;-.0779,-2.5558,.0692;1.2177,-2.927,-.2849;-2.3974,-.0624,-.07;-4.5134,1.1394,-.1946;1.7871,3.2914,1.4276;2.5331,1.8447,2.1536;3.434,2.8187,.9638;1.3102,1.6229,-1.9392;1.0374,3.156,-1.0746;2.6864,2.6832,-1.5437;3.2619,-2.2623,-.6478;-.875,-3.2867,.126;1.4297,-3.9658,-.5061;-3.7166,.0204,1.4607;-4.0833,2.1064,-.4633;-5.363,1.3015,.4656;-4.86,.6422,-1.1027; Gaussian 16 13-Oct-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 81 C1[X(C11H13NO4)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1219999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;5;1;2;3;4;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5931,1.0519,.5422;2.7507,.4293,-.0671;-1.6523,-.8594,.7831;-2.0314,.2264,-1.2011;-3.5399,.3134,.5108;1.8923,1.6005,.1255;.643,-.2885,.2818;1.9275,-.6724,-.0822;2.4487,2.4428,1.2449;1.7194,2.3129,-1.1983;-.3729,-1.2199,.3583;2.254,-1.9818,-.3706;-.0779,-2.5558,.0692;1.2177,-2.927,-.2849;-2.3974,-.0624,-.0701;-4.5134,1.1394,-.1946;1.7871,3.2914,1.4276;2.5331,1.8447,2.1536;3.434,2.8187,.9638;1.3102,1.6229,-1.9392;1.0374,3.156,-1.0746;2.6864,2.6832,-1.5437;3.2619,-2.2623,-.6478;-.875,-3.2867,.126;1.4297,-3.9658,-.5061;-3.7166,.0204,1.4607;-4.0833,2.1064,-.4633;-5.363,1.3015,.4656;-4.86,.6422,-1.1027; oldchk=/home/valentin/Almacen/Insecticides/G1/Bendiocarb/gaussian/water/CONF1/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Bendiocarb/ CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 446 A 430 A 430 680 446 59 59 1140.6150322164 29 29 29 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0250114494 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.326802 0.000000 2.958571 4.665901 0.000000 3.257117 4.918922 2.293514 0.000000 4.198652 6.318226 2.238965 2.283421 0.000000 1.470555 1.464818 4.364434 4.363900 5.595936 0.000000 1.366328 2.253759 2.417830 3.101066 4.232251 2.270145 0.000000 2.267891 1.375369 3.687670 4.211026 5.587169 2.282632 1.389147 0.000000 2.423111 2.422140 5.285443 5.564752 6.398170 1.507329 3.412907 3.425930 0.000000 2.426520 2.427145 5.035698 4.292072 5.880431 1.513201 3.180634 3.193878 2.553022 0.000000 2.475427 3.557794 1.395442 2.697096 3.521989 3.624914 1.380363 2.405348 4.707679 4.391046 0.000000 3.577002 2.480416 4.224964 4.891918 6.294050 3.634583 2.426577 1.380029 4.714339 4.406322 2.830663 0.000000 3.699895 4.114716 2.421985 3.629136 4.518078 4.600011 2.388644 2.755367 5.722919 5.342415 1.398331 2.441494 0.000000 4.111601 3.696292 3.694882 4.619496 5.811034 4.595863 2.759155 2.372404 5.717532 5.342528 2.420304 1.405253 1.393453 0.000000 3.249615 5.171596 1.385066 1.223438 1.335641 4.604948 3.069080 4.367762 5.611581 4.885014 2.371071 5.040888 3.408306 4.617450 0.000000 5.160203 7.299897 3.624521 2.829704 1.458547 6.430304 5.371657 6.691843 7.227863 6.421285 4.797467 7.454612 5.779060 7.027708 2.436637 0.000000 2.688003 3.369640 5.429092 5.557516 6.171472 2.136762 3.929119 4.243936 1.091426 2.803094 5.114787 5.590970 6.286019 6.475021 5.567948 6.852763 0.000000 2.643554 2.642372 5.167956 5.891282 6.474954 2.140846 3.409753 3.420652 1.091082 3.480819 4.589005 4.592550 5.525041 5.517724 5.735100 7.460869 1.782282 0.000000 3.371957 2.690470 6.279501 6.424771 7.424152 2.136238 4.231954 3.943473 1.091476 2.805400 5.582930 5.120324 6.482213 6.283635 6.586016 8.205149 1.775095 1.782130 0.000000 2.645326 2.646585 4.727555 3.696102 5.589379 2.145323 3.005215 3.016265 3.479523 1.092044 4.024044 4.042942 4.839666 4.842193 4.481147 6.098562 3.787745 4.277317 3.790505 0.000000 2.690556 3.374244 5.177803 4.244500 5.616554 2.142630 3.722904 4.053863 2.807306 1.091442 4.815665 5.326659 5.931037 6.136700 4.813038 5.971007 2.615696 3.791853 3.164355 1.781099 0.000000 3.375440 2.695180 6.065316 5.330103 6.971602 2.142131 4.042041 3.737808 2.809021 1.091512 5.311327 4.829587 6.139163 5.934236 5.962771 7.486022 3.163409 3.794219 2.620063 1.781674 1.778418 0.000000 4.418400 2.800617 5.307108 5.875301 7.364932 4.170781 3.408627 2.151404 5.136323 4.859549 3.912925 1.082306 3.428540 2.180030 6.099326 8.499004 6.109552 5.024580 5.333215 4.535625 5.872748 5.058797 0.000000 4.599116 5.195391 2.632073 3.929515 4.495703 5.616331 3.364218 3.838250 6.717570 6.311950 2.139623 3.426370 1.082940 2.162717 3.571093 5.738606 7.214800 6.485134 7.519658 5.757163 6.826988 7.149163 4.331528 0.000000 5.193813 4.610311 4.561856 5.480606 6.636518 5.621119 3.842164 3.357717 6.721188 6.323402 3.396595 2.152679 2.142915 1.083073 5.483952 7.840965 7.518956 6.484832 7.225435 5.770770 7.155242 6.845746 2.505784 2.484408 0.000000 4.525619 6.657896 2.344019 3.157192 1.009682 5.978231 4.526747 5.892045 6.627570 6.471139 3.732785 6.558255 4.670423 6.006737 2.022435 2.151056 6.402482 6.547222 7.694717 6.276633 6.233793 7.557394 7.639121 4.559963 6.800185 0.000000 4.898214 7.047970 4.032333 2.879116 2.111600 6.025852 5.350612 6.633025 6.760035 5.852731 5.050395 7.542168 6.169530 7.312138 2.775006 1.091976 6.280305 7.119910 7.684712 5.612700 5.262790 6.879579 8.548254 6.302941 8.201666 2.861422 0.000000 5.961886 8.177862 4.305776 3.877330 2.074095 7.269460 6.215652 7.572845 7.932993 7.345221 5.591955 8.336585 6.554991 7.858015 3.307841 1.088094 7.484006 8.092744 8.940837 7.100607 6.839360 8.410647 9.398406 6.427256 8.650414 2.311301 1.774385 0.000000 5.710570 7.683827 4.012579 2.860715 2.110471 6.929715 5.750338 6.988566 7.884827 6.788898 5.073086 7.617806 5.871033 7.095486 2.761737 1.091806 7.589860 8.167449 8.820378 6.303425 6.410868 7.829928 8.637653 5.729491 7.819863 2.874957 1.776544 1.774102 0.000000 C11H13NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1219999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;5;1;2;3;4;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6415,-.9928,-.487;2.7675,-.2635,.1149;-1.6796,.8155,-.7959;-2.0261,-.2266,1.2176;-3.5187,-.4264,-.4988;1.9596,-1.4745,-.0475;.6342,.3555,-.266;1.8993,.803,.0932;2.5576,-2.3253,-1.1387;1.8079,-2.1544,1.2958;-.419,1.2411,-.3753;2.1694,2.1328,.3445;-.1815,2.5961,-.1242;1.0953,3.0311,.2255;-2.3965,.0135,.0766;-4.4616,-1.2711,.2255;1.933,-3.2057,-1.2996;2.623,-1.7511,-2.0641;3.5559,-2.6515,-.8414;1.3657,-1.4606,2.0139;1.1622,-3.0284,1.1936;2.7871,-2.4738,1.657;3.163,2.463,.6185;-1.0077,3.2913,-.2068;1.2627,4.0839,.417;-3.7012,-.1689,-1.4579;-3.9936,-2.2112,.5249;-5.2995,-1.4877,-.434;-4.8343,-.7624,1.1168; 0.7753788 0.4084300 0.2999277 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= 430 RedAO= T EigKep= 1.56D-06 NBF= 430 NBsUse= 429 1.00D-06 EigRej= 6.23D-07 NBFU= 429 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= 446 446 446 446 446 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -782.922285130513 -782.922285131 1 7.797819228915e+02 -4.112177198613e+03 1.408872298119e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246319278 LenY= 4246119916 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. PT402.400S 2023-10-13T20:03:54.000 -19.18467 -19.17303 -19.17032 -19.11612 -14.35032 -10.33631 -10.30236 -10.24820 -10.24337 -10.24271 -10.19956 -10.18310 -10.18201 -10.18093 -10.16441 -10.16300 -1.13242 -1.12404 -1.04261 -1.03659 -0.94343 -0.87325 -0.80557 -0.77029 -0.73246 -0.71835 -0.70790 -0.64541 -0.63700 -0.61320 -0.59887 -0.57921 -0.54621 -0.51192 -0.50151 -0.49375 -0.48757 -0.47703 -0.45943 -0.45484 -0.43932 -0.43202 -0.41692 -0.41559 -0.40717 -0.39824 -0.39717 -0.39146 -0.38682 -0.37958 -0.37153 -0.36785 -0.36453 -0.33280 -0.32605 -0.30858 -0.27605 -0.25319 -0.22282 -0.01694 -0.00869 0.00304 0.01761 0.01946 0.02533 0.02888 0.03736 0.03993 0.04309 0.04419 0.05396 0.05779 0.06174 0.06485 0.06780 0.07339 0.07612 0.08513 0.09171 0.09764 0.09878 0.10117 0.10799 0.11077 0.11994 0.12379 0.12511 0.12950 0.13343 0.13558 0.14063 0.14215 0.14669 0.15977 0.16390 0.16527 0.17081 0.17302 0.17726 0.18105 0.18749 0.19221 0.19599 0.19802 0.20211 0.20380 0.20756 0.21087 0.21386 0.21603 0.21958 0.22638 0.22730 0.23209 0.23965 0.24344 0.24560 0.24709 0.25342 0.25904 0.26082 0.26347 0.27216 0.27296 0.27911 0.28210 0.28537 0.28888 0.30111 0.30409 0.30513 0.31181 0.32199 0.32469 0.32647 0.33395 0.34122 0.34940 0.35733 0.36038 0.36407 0.36719 0.37719 0.38207 0.39071 0.39456 0.40216 0.41910 0.42785 0.44086 0.44591 0.45027 0.45782 0.46845 0.47075 0.48473 0.50057 0.50504 0.51405 0.51788 0.53014 0.54675 0.55340 0.55842 0.55941 0.57200 0.57846 0.59335 0.60551 0.60996 0.61474 0.61863 0.63130 0.63404 0.64085 0.64307 0.65470 0.66276 0.66750 0.66911 0.67757 0.68498 0.69590 0.70358 0.70722 0.71628 0.71923 0.72985 0.73470 0.74488 0.76296 0.77365 0.77705 0.78705 0.79798 0.81706 0.83422 0.83593 0.85414 0.86500 0.86957 0.88796 0.89337 0.90732 0.90918 0.92930 0.94631 0.95997 0.97943 0.98779 0.98985 1.00832 1.02553 1.03223 1.04857 1.06224 1.07224 1.08337 1.09383 1.12710 1.13019 1.14070 1.14796 1.15822 1.16376 1.18283 1.20935 1.22088 1.23056 1.23857 1.25774 1.27256 1.28473 1.29242 1.33062 1.34222 1.34507 1.36743 1.39124 1.41612 1.43296 1.45129 1.45824 1.46073 1.47217 1.48170 1.48786 1.49983 1.50314 1.51440 1.52115 1.53983 1.54501 1.55436 1.56029 1.56870 1.57703 1.60725 1.61042 1.61922 1.63655 1.64283 1.64753 1.66348 1.67048 1.68032 1.69774 1.71272 1.72005 1.73217 1.75390 1.76411 1.77388 1.77704 1.78802 1.80218 1.81703 1.82129 1.84099 1.85913 1.86953 1.88907 1.89042 1.91381 1.92054 1.92747 1.94602 1.95780 1.95798 1.96902 1.98169 1.98871 2.00567 2.02597 2.04106 2.06846 2.06950 2.07846 2.09991 2.13603 2.16976 2.19648 2.20534 2.21333 2.23247 2.24424 2.29531 2.30934 2.31640 2.32240 2.33573 2.36696 2.42916 2.43507 2.44313 2.49249 2.50379 2.50992 2.51600 2.52537 2.52935 2.53468 2.55424 2.56696 2.57305 2.59548 2.60652 2.63567 2.64006 2.66202 2.67100 2.68396 2.68943 2.70332 2.70972 2.73137 2.73951 2.74107 2.76738 2.76873 2.78609 2.79488 2.79599 2.84936 2.86206 2.87450 2.88381 2.90547 2.91962 2.92923 2.96849 2.97673 2.99682 3.01190 3.03372 3.06267 3.08028 3.08837 3.09977 3.10434 3.10673 3.13446 3.13955 3.18304 3.19885 3.24086 3.26461 3.31202 3.35119 3.36324 3.37970 3.40099 3.42815 3.46374 3.52336 3.55636 3.58760 3.63269 3.65107 3.69574 3.75558 3.78336 3.79005 3.80971 3.83273 3.85644 3.86406 3.86804 3.94180 4.02692 4.06178 4.07511 4.11471 4.18395 4.20094 4.21266 4.24771 4.29086 4.81881 4.84142 4.89508 5.07198 5.09654 5.12175 5.14196 5.20466 5.36062 5.42028 5.46364 5.62976 5.74496 5.85167 5.92720 23.57370 23.70616 23.83812 23.91962 23.92893 23.94022 23.96316 23.98340 24.06942 24.08557 24.18208 35.60938 49.92175 49.96621 50.00209 50.00916 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O O N C C C C C C C C C C C H H H H H H H H H H H H H -0.042885 -0.049428 -0.144334 -0.435271 -0.371794 -0.474337 0.994455 0.714147 -0.367497 -0.279681 -0.760149 -1.017936 0.123444 -0.217177 0.113781 -0.290276 0.186077 0.185137 0.185834 0.182790 0.187995 0.188947 0.169169 0.165534 0.173817 0.349353 0.180621 0.172561 0.177103 -0.00000 -1.8059 -1.7913 -2.6229 3.6537 -69.3454 -79.3437 -97.9314 0.4380 9.4475 1.9208 12.8614 2.8631 -15.7245 0.4380 9.4475 1.9208 -125.5395 -4.0634 -13.7751 13.1715 -35.1794 -25.6355 -2.4310 -12.2950 5.7655 1.3629 -2489.2173 -1451.9113 -382.6146 105.8443 103.4037 -14.5073 19.7553 30.5414 0.4865 -670.0605 -538.5233 -351.5250 22.1424 13.6027 -12.7126 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS8 VALENTIN 2023-10-13T00:00:00.000 0 Wavefunction Bendiocarb/ CONF1water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-782.9222851 RMSD=1.843e-09 Dipole=-0.744549,0.643911,1.0475645 Quadrupole=9.6493044,2.0353572,-11.6846616,0.18448,-6.9640595,1.5422233 PG=C01 [X(C11H13N1O4)] 0 0.5931405955 1.0518542242 0.542213562 0 2.7507251579 0.4293324831 -0.0671333824 0 -1.6523128842 -0.8594375494 0.783138992 0 -2.0313906483 0.2264273527 -1.2011499817 0 -3.5399475145 0.3134306518 0.5107778109 0 1.8923114578 1.6005310389 0.1255096919 0 0.643016624 -0.2884914637 0.2817576938 0 1.927506651 -0.6723585319 -0.0821958022 0 2.4486623236 2.4427813432 1.2449419147 0 1.7193927747 2.3129306659 -1.1982584628 0 -0.3729008591 -1.2198606371 0.358333431 0 2.254018697 -1.9818173281 -0.3706186137 0 -0.0779294051 -2.5557993368 0.0692174543 0 1.2176510034 -2.926979261 -0.2849108261 0 -2.397438937 -0.0624023748 -0.0700497421 0 -4.513441916 1.1393566506 -0.1945692653 0 1.787143201 3.2914449582 1.4276235539 0 2.5330678402 1.8446819289 2.1535737432 0 3.4340489782 2.8186617594 0.9637909206 0 1.3102042674 1.6229180273 -1.9392085943 0 1.0373638736 3.1560216049 -1.0746470536 0 2.686361094 2.6831538295 -1.5436636186 0 3.2619226726 -2.2623101397 -0.6478164865 0 -0.8749630999 -3.2867340478 0.1260493964 0 1.4297099688 -3.9657986958 -0.5061185332 0 -3.7165780507 0.0204005506 1.4607209749 0 -4.0833315485 2.1064221877 -0.4632702657 0 -5.3630258568 1.3014675875 0.4656393572 0 -4.8600189326 0.6421971797 -1.1027311994 Gaussian 16 13-Oct-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 81 C1[X(C11H13NO4)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1219999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;5;1;2;3;4;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5931,1.0519,.5422;2.7507,.4293,-.0671;-1.6523,-.8594,.7831;-2.0314,.2264,-1.2011;-3.5399,.3134,.5108;1.8923,1.6005,.1255;.643,-.2885,.2818;1.9275,-.6724,-.0822;2.4487,2.4428,1.2449;1.7194,2.3129,-1.1983;-.3729,-1.2199,.3583;2.254,-1.9818,-.3706;-.0779,-2.5558,.0692;1.2177,-2.927,-.2849;-2.3974,-.0624,-.0701;-4.5134,1.1394,-.1946;1.7871,3.2914,1.4276;2.5331,1.8447,2.1536;3.434,2.8187,.9638;1.3102,1.6229,-1.9392;1.0374,3.156,-1.0746;2.6864,2.6832,-1.5437;3.2619,-2.2623,-.6478;-.875,-3.2867,.126;1.4297,-3.9658,-.5061;-3.7166,.0204,1.4607;-4.0833,2.1064,-.4633;-5.363,1.3015,.4656;-4.86,.6422,-1.1027; oldchk=/home/valentin/Almacen/Insecticides/G1/Bendiocarb/gaussian/water/CONF1/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Bendiocarb/ CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 446 A 430 A 430 680 446 59 59 1140.6150322164 29 29 29 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0250114494 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.326802 0.000000 2.958571 4.665901 0.000000 3.257117 4.918922 2.293514 0.000000 4.198652 6.318226 2.238965 2.283421 0.000000 1.470555 1.464818 4.364434 4.363900 5.595936 0.000000 1.366328 2.253759 2.417830 3.101066 4.232251 2.270145 0.000000 2.267891 1.375369 3.687670 4.211026 5.587169 2.282632 1.389147 0.000000 2.423111 2.422140 5.285443 5.564752 6.398170 1.507329 3.412907 3.425930 0.000000 2.426520 2.427145 5.035698 4.292072 5.880431 1.513201 3.180634 3.193878 2.553022 0.000000 2.475427 3.557794 1.395442 2.697096 3.521989 3.624914 1.380363 2.405348 4.707679 4.391046 0.000000 3.577002 2.480416 4.224964 4.891918 6.294050 3.634583 2.426577 1.380029 4.714339 4.406322 2.830663 0.000000 3.699895 4.114716 2.421985 3.629136 4.518078 4.600011 2.388644 2.755367 5.722919 5.342415 1.398331 2.441494 0.000000 4.111601 3.696292 3.694882 4.619496 5.811034 4.595863 2.759155 2.372404 5.717532 5.342528 2.420304 1.405253 1.393453 0.000000 3.249615 5.171596 1.385066 1.223438 1.335641 4.604948 3.069080 4.367762 5.611581 4.885014 2.371071 5.040888 3.408306 4.617450 0.000000 5.160203 7.299897 3.624521 2.829704 1.458547 6.430304 5.371657 6.691843 7.227863 6.421285 4.797467 7.454612 5.779060 7.027708 2.436637 0.000000 2.688003 3.369640 5.429092 5.557516 6.171472 2.136762 3.929119 4.243936 1.091426 2.803094 5.114787 5.590970 6.286019 6.475021 5.567948 6.852763 0.000000 2.643554 2.642372 5.167956 5.891282 6.474954 2.140846 3.409753 3.420652 1.091082 3.480819 4.589005 4.592550 5.525041 5.517724 5.735100 7.460869 1.782282 0.000000 3.371957 2.690470 6.279501 6.424771 7.424152 2.136238 4.231954 3.943473 1.091476 2.805400 5.582930 5.120324 6.482213 6.283635 6.586016 8.205149 1.775095 1.782130 0.000000 2.645326 2.646585 4.727555 3.696102 5.589379 2.145323 3.005215 3.016265 3.479523 1.092044 4.024044 4.042942 4.839666 4.842193 4.481147 6.098562 3.787745 4.277317 3.790505 0.000000 2.690556 3.374244 5.177803 4.244500 5.616554 2.142630 3.722904 4.053863 2.807306 1.091442 4.815665 5.326659 5.931037 6.136700 4.813038 5.971007 2.615696 3.791853 3.164355 1.781099 0.000000 3.375440 2.695180 6.065316 5.330103 6.971602 2.142131 4.042041 3.737808 2.809021 1.091512 5.311327 4.829587 6.139163 5.934236 5.962771 7.486022 3.163409 3.794219 2.620063 1.781674 1.778418 0.000000 4.418400 2.800617 5.307108 5.875301 7.364932 4.170781 3.408627 2.151404 5.136323 4.859549 3.912925 1.082306 3.428540 2.180030 6.099326 8.499004 6.109552 5.024580 5.333215 4.535625 5.872748 5.058797 0.000000 4.599116 5.195391 2.632073 3.929515 4.495703 5.616331 3.364218 3.838250 6.717570 6.311950 2.139623 3.426370 1.082940 2.162717 3.571093 5.738606 7.214800 6.485134 7.519658 5.757163 6.826988 7.149163 4.331528 0.000000 5.193813 4.610311 4.561856 5.480606 6.636518 5.621119 3.842164 3.357717 6.721188 6.323402 3.396595 2.152679 2.142915 1.083073 5.483952 7.840965 7.518956 6.484832 7.225435 5.770770 7.155242 6.845746 2.505784 2.484408 0.000000 4.525619 6.657896 2.344019 3.157192 1.009682 5.978231 4.526747 5.892045 6.627570 6.471139 3.732785 6.558255 4.670423 6.006737 2.022435 2.151056 6.402482 6.547222 7.694717 6.276633 6.233793 7.557394 7.639121 4.559963 6.800185 0.000000 4.898214 7.047970 4.032333 2.879116 2.111600 6.025852 5.350612 6.633025 6.760035 5.852731 5.050395 7.542168 6.169530 7.312138 2.775006 1.091976 6.280305 7.119910 7.684712 5.612700 5.262790 6.879579 8.548254 6.302941 8.201666 2.861422 0.000000 5.961886 8.177862 4.305776 3.877330 2.074095 7.269460 6.215652 7.572845 7.932993 7.345221 5.591955 8.336585 6.554991 7.858015 3.307841 1.088094 7.484006 8.092744 8.940837 7.100607 6.839360 8.410647 9.398406 6.427256 8.650414 2.311301 1.774385 0.000000 5.710570 7.683827 4.012579 2.860715 2.110471 6.929715 5.750338 6.988566 7.884827 6.788898 5.073086 7.617806 5.871033 7.095486 2.761737 1.091806 7.589860 8.167449 8.820378 6.303425 6.410868 7.829928 8.637653 5.729491 7.819863 2.874957 1.776544 1.774102 0.000000 C11H13NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1219999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;5;1;2;3;4;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6415,-.9928,-.487;2.7675,-.2635,.1149;-1.6796,.8155,-.7959;-2.0261,-.2266,1.2176;-3.5187,-.4264,-.4988;1.9596,-1.4745,-.0475;.6342,.3555,-.266;1.8993,.803,.0932;2.5576,-2.3253,-1.1387;1.8079,-2.1544,1.2958;-.419,1.2411,-.3753;2.1694,2.1328,.3445;-.1815,2.5961,-.1242;1.0953,3.0311,.2255;-2.3965,.0135,.0766;-4.4616,-1.2711,.2255;1.933,-3.2057,-1.2996;2.623,-1.7511,-2.0641;3.5559,-2.6515,-.8414;1.3657,-1.4606,2.0139;1.1622,-3.0284,1.1936;2.7871,-2.4738,1.657;3.163,2.463,.6185;-1.0077,3.2913,-.2068;1.2627,4.0839,.417;-3.7012,-.1689,-1.4579;-3.9936,-2.2112,.5249;-5.2995,-1.4877,-.434;-4.8343,-.7624,1.1168; 0.7753788 0.4084300 0.2999277 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= 430 RedAO= T EigKep= 1.56D-06 NBF= 430 NBsUse= 429 1.00D-06 EigRej= 6.23D-07 NBFU= 429 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= 446 446 446 446 446 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -782.922285130514 -782.922285131 1 7.797819228915e+02 -4.112177198613e+03 1.408872298119e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246319278 LenY= 4246119916 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.8413 256.10 0.0875 0.000 58 61 0.29065 59 60 0.64150 -782.744371019 2 Singlet-A 5.2972 234.06 0.0426 0.000 58 60 -0.19322 59 61 0.65616 59 62 -0.14654 3 Singlet-A 5.4189 228.80 0.0074 0.000 59 61 0.13753 59 62 0.66152 59 63 0.14586 4 Singlet-A 5.8461 212.08 0.0038 0.000 59 63 0.15505 59 64 0.68020 5 Singlet-A 5.9436 208.60 0.0048 0.000 59 62 -0.15305 59 63 0.63010 59 64 -0.14952 59 65 0.15964 6 Singlet-A 6.0142 206.15 0.0596 0.000 58 60 -0.21343 58 61 -0.10584 59 63 -0.16964 59 65 0.62472 7 Singlet-A 6.1010 203.22 0.4038 0.000 57 60 0.15784 58 60 0.57898 58 61 -0.14006 58 62 0.10599 59 61 0.16523 59 65 0.20713 8 Singlet-A 6.2111 199.62 0.1459 0.000 57 60 -0.10423 58 60 -0.11837 58 61 -0.29714 58 62 0.35117 59 60 0.12009 59 65 -0.11748 59 66 0.43160 9 Singlet-A 6.2337 198.89 0.0841 0.000 58 61 0.25875 58 62 -0.32802 59 60 -0.10218 59 66 0.50838 10 Singlet-A 6.2884 197.16 0.3560 0.000 58 61 0.41672 58 62 0.46390 59 60 -0.20130 59 65 0.12369 PT14854.600S 2023-10-13T20:14:20.000 -19.18467 -19.17303 -19.17032 -19.11612 -14.35032 -10.33631 -10.30236 -10.24820 -10.24337 -10.24271 -10.19956 -10.18310 -10.18201 -10.18093 -10.16441 -10.16300 -1.13242 -1.12404 -1.04261 -1.03659 -0.94343 -0.87325 -0.80557 -0.77029 -0.73246 -0.71835 -0.70790 -0.64541 -0.63700 -0.61320 -0.59887 -0.57921 -0.54621 -0.51192 -0.50151 -0.49375 -0.48757 -0.47703 -0.45943 -0.45484 -0.43932 -0.43202 -0.41692 -0.41559 -0.40717 -0.39824 -0.39717 -0.39146 -0.38682 -0.37958 -0.37153 -0.36785 -0.36453 -0.33280 -0.32605 -0.30858 -0.27605 -0.25319 -0.22282 -0.01694 -0.00869 0.00304 0.01761 0.01946 0.02533 0.02888 0.03736 0.03993 0.04309 0.04419 0.05396 0.05779 0.06174 0.06485 0.06780 0.07339 0.07612 0.08513 0.09171 0.09764 0.09878 0.10117 0.10799 0.11077 0.11994 0.12379 0.12511 0.12950 0.13343 0.13558 0.14063 0.14215 0.14669 0.15977 0.16390 0.16527 0.17081 0.17302 0.17726 0.18105 0.18749 0.19221 0.19599 0.19802 0.20211 0.20380 0.20756 0.21087 0.21386 0.21603 0.21958 0.22638 0.22730 0.23209 0.23965 0.24344 0.24560 0.24709 0.25342 0.25904 0.26082 0.26347 0.27216 0.27296 0.27911 0.28210 0.28537 0.28888 0.30111 0.30409 0.30513 0.31181 0.32199 0.32469 0.32647 0.33395 0.34122 0.34940 0.35733 0.36038 0.36407 0.36719 0.37719 0.38207 0.39071 0.39456 0.40216 0.41910 0.42785 0.44086 0.44591 0.45027 0.45782 0.46845 0.47075 0.48473 0.50057 0.50504 0.51405 0.51788 0.53014 0.54675 0.55340 0.55842 0.55941 0.57200 0.57846 0.59335 0.60551 0.60996 0.61474 0.61863 0.63130 0.63404 0.64085 0.64307 0.65470 0.66276 0.66750 0.66911 0.67757 0.68498 0.69590 0.70358 0.70722 0.71628 0.71923 0.72985 0.73470 0.74488 0.76296 0.77365 0.77705 0.78705 0.79798 0.81706 0.83422 0.83593 0.85414 0.86500 0.86957 0.88796 0.89337 0.90732 0.90918 0.92930 0.94631 0.95997 0.97943 0.98779 0.98985 1.00832 1.02553 1.03223 1.04857 1.06224 1.07224 1.08337 1.09383 1.12710 1.13019 1.14070 1.14796 1.15822 1.16376 1.18283 1.20935 1.22088 1.23056 1.23857 1.25774 1.27256 1.28473 1.29242 1.33062 1.34222 1.34507 1.36743 1.39124 1.41612 1.43296 1.45129 1.45824 1.46073 1.47217 1.48170 1.48786 1.49983 1.50314 1.51440 1.52115 1.53983 1.54501 1.55436 1.56029 1.56870 1.57703 1.60725 1.61042 1.61922 1.63655 1.64283 1.64753 1.66348 1.67048 1.68032 1.69774 1.71272 1.72005 1.73217 1.75390 1.76411 1.77388 1.77704 1.78802 1.80218 1.81703 1.82129 1.84099 1.85913 1.86953 1.88907 1.89042 1.91381 1.92054 1.92747 1.94602 1.95780 1.95798 1.96902 1.98169 1.98871 2.00567 2.02597 2.04106 2.06846 2.06950 2.07846 2.09991 2.13603 2.16976 2.19648 2.20534 2.21333 2.23247 2.24424 2.29531 2.30934 2.31640 2.32240 2.33573 2.36696 2.42916 2.43507 2.44313 2.49249 2.50379 2.50992 2.51600 2.52537 2.52935 2.53468 2.55424 2.56696 2.57305 2.59548 2.60652 2.63567 2.64006 2.66202 2.67100 2.68396 2.68943 2.70332 2.70972 2.73137 2.73951 2.74107 2.76738 2.76873 2.78609 2.79488 2.79599 2.84936 2.86206 2.87450 2.88381 2.90547 2.91962 2.92923 2.96849 2.97673 2.99682 3.01190 3.03372 3.06267 3.08028 3.08837 3.09977 3.10434 3.10673 3.13446 3.13955 3.18304 3.19885 3.24086 3.26461 3.31202 3.35119 3.36324 3.37970 3.40099 3.42815 3.46374 3.52336 3.55636 3.58760 3.63269 3.65107 3.69574 3.75558 3.78336 3.79005 3.80971 3.83273 3.85644 3.86406 3.86804 3.94180 4.02692 4.06178 4.07511 4.11471 4.18395 4.20094 4.21266 4.24771 4.29086 4.81881 4.84142 4.89508 5.07198 5.09654 5.12175 5.14196 5.20466 5.36062 5.42028 5.46364 5.62976 5.74496 5.85167 5.92720 23.57370 23.70616 23.83812 23.91962 23.92893 23.94022 23.96316 23.98340 24.06942 24.08557 24.18208 35.60938 49.92175 49.96621 50.00209 50.00916 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O O N C C C C C C C C C C C H H H H H H H H H H H H H -0.042885 -0.049428 -0.144334 -0.435271 -0.371794 -0.474337 0.994455 0.714147 -0.367497 -0.279681 -0.760149 -1.017936 0.123444 -0.217177 0.113781 -0.290276 0.186077 0.185137 0.185834 0.182790 0.187995 0.188947 0.169169 0.165534 0.173817 0.349353 0.180621 0.172561 0.177103 -0.00000 -1.8059 -1.7913 -2.6229 3.6537 -69.3454 -79.3437 -97.9314 0.4380 9.4475 1.9208 12.8614 2.8631 -15.7245 0.4380 9.4475 1.9208 -125.5395 -4.0634 -13.7751 13.1715 -35.1794 -25.6355 -2.4310 -12.2950 5.7655 1.3629 -2489.2173 -1451.9113 -382.6146 105.8443 103.4037 -14.5073 19.7553 30.5414 0.4865 -670.0605 -538.5233 -351.5250 22.1424 13.6027 -12.7126 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS8 VALENTIN 2023-10-13T00:00:00.000 0 Electronicspectrum Bendiocarb/ CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-782.9222851 RMSD=1.891e-09 PG=C01 [X(C11H13N1O4)] 0 0.5931405955 1.0518542242 0.542213562 0 2.7507251579 0.4293324831 -0.0671333824 0 -1.6523128842 -0.8594375494 0.783138992 0 -2.0313906483 0.2264273527 -1.2011499817 0 -3.5399475145 0.3134306518 0.5107778109 0 1.8923114578 1.6005310389 0.1255096919 0 0.643016624 -0.2884914637 0.2817576938 0 1.927506651 -0.6723585319 -0.0821958022 0 2.4486623236 2.4427813432 1.2449419147 0 1.7193927747 2.3129306659 -1.1982584628 0 -0.3729008591 -1.2198606371 0.358333431 0 2.254018697 -1.9818173281 -0.3706186137 0 -0.0779294051 -2.5557993368 0.0692174543 0 1.2176510034 -2.926979261 -0.2849108261 0 -2.397438937 -0.0624023748 -0.0700497421 0 -4.513441916 1.1393566506 -0.1945692653 0 1.787143201 3.2914449582 1.4276235539 0 2.5330678402 1.8446819289 2.1535737432 0 3.4340489782 2.8186617594 0.9637909206 0 1.3102042674 1.6229180273 -1.9392085943 0 1.0373638736 3.1560216049 -1.0746470536 0 2.686361094 2.6831538295 -1.5436636186 0 3.2619226726 -2.2623101397 -0.6478164865 0 -0.8749630999 -3.2867340478 0.1260493964 0 1.4297099688 -3.9657986958 -0.5061185332 0 -3.7165780507 0.0204005506 1.4607209749 0 -4.0833315485 2.1064221877 -0.4632702657 0 -5.3630258568 1.3014675875 0.4656393572 0 -4.8600189326 0.6421971797 -1.1027311994 Gaussian 16 13-Oct-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 81 C1[X(C11H13NO4)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1219999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;5;1;2;3;4;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5931,1.0519,.5422;2.7507,.4293,-.0671;-1.6523,-.8594,.7831;-2.0314,.2264,-1.2011;-3.5399,.3134,.5108;1.8923,1.6005,.1255;.643,-.2885,.2818;1.9275,-.6724,-.0822;2.4487,2.4428,1.2449;1.7194,2.3129,-1.1983;-.3729,-1.2199,.3583;2.254,-1.9818,-.3706;-.0779,-2.5558,.0692;1.2177,-2.927,-.2849;-2.3974,-.0624,-.0701;-4.5134,1.1394,-.1946;1.7871,3.2914,1.4276;2.5331,1.8447,2.1536;3.434,2.8187,.9638;1.3102,1.6229,-1.9392;1.0374,3.156,-1.0746;2.6864,2.6832,-1.5437;3.2619,-2.2623,-.6478;-.875,-3.2867,.126;1.4297,-3.9658,-.5061;-3.7166,.0204,1.4607;-4.0833,2.1064,-.4633;-5.363,1.3015,.4656;-4.86,.6422,-1.1027; oldchk=/home/valentin/Almacen/Insecticides/G1/Bendiocarb/gaussian/water/CONF1/o #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Bendiocarb/ CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 837 A 741 A 741 1071 837 59 59 1140.6150322164 29 29 29 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0250114494 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.326802 0.000000 2.958571 4.665901 0.000000 3.257117 4.918922 2.293514 0.000000 4.198652 6.318226 2.238965 2.283421 0.000000 1.470555 1.464818 4.364434 4.363900 5.595936 0.000000 1.366328 2.253759 2.417830 3.101066 4.232251 2.270145 0.000000 2.267891 1.375369 3.687670 4.211026 5.587169 2.282632 1.389147 0.000000 2.423111 2.422140 5.285443 5.564752 6.398170 1.507329 3.412907 3.425930 0.000000 2.426520 2.427145 5.035698 4.292072 5.880431 1.513201 3.180634 3.193878 2.553022 0.000000 2.475427 3.557794 1.395442 2.697096 3.521989 3.624914 1.380363 2.405348 4.707679 4.391046 0.000000 3.577002 2.480416 4.224964 4.891918 6.294050 3.634583 2.426577 1.380029 4.714339 4.406322 2.830663 0.000000 3.699895 4.114716 2.421985 3.629136 4.518078 4.600011 2.388644 2.755367 5.722919 5.342415 1.398331 2.441494 0.000000 4.111601 3.696292 3.694882 4.619496 5.811034 4.595863 2.759155 2.372404 5.717532 5.342528 2.420304 1.405253 1.393453 0.000000 3.249615 5.171596 1.385066 1.223438 1.335641 4.604948 3.069080 4.367762 5.611581 4.885014 2.371071 5.040888 3.408306 4.617450 0.000000 5.160203 7.299897 3.624521 2.829704 1.458547 6.430304 5.371657 6.691843 7.227863 6.421285 4.797467 7.454612 5.779060 7.027708 2.436637 0.000000 2.688003 3.369640 5.429092 5.557516 6.171472 2.136762 3.929119 4.243936 1.091426 2.803094 5.114787 5.590970 6.286019 6.475021 5.567948 6.852763 0.000000 2.643554 2.642372 5.167956 5.891282 6.474954 2.140846 3.409753 3.420652 1.091082 3.480819 4.589005 4.592550 5.525041 5.517724 5.735100 7.460869 1.782282 0.000000 3.371957 2.690470 6.279501 6.424771 7.424152 2.136238 4.231954 3.943473 1.091476 2.805400 5.582930 5.120324 6.482213 6.283635 6.586016 8.205149 1.775095 1.782130 0.000000 2.645326 2.646585 4.727555 3.696102 5.589379 2.145323 3.005215 3.016265 3.479523 1.092044 4.024044 4.042942 4.839666 4.842193 4.481147 6.098562 3.787745 4.277317 3.790505 0.000000 2.690556 3.374244 5.177803 4.244500 5.616554 2.142630 3.722904 4.053863 2.807306 1.091442 4.815665 5.326659 5.931037 6.136700 4.813038 5.971007 2.615696 3.791853 3.164355 1.781099 0.000000 3.375440 2.695180 6.065316 5.330103 6.971602 2.142131 4.042041 3.737808 2.809021 1.091512 5.311327 4.829587 6.139163 5.934236 5.962771 7.486022 3.163409 3.794219 2.620063 1.781674 1.778418 0.000000 4.418400 2.800617 5.307108 5.875301 7.364932 4.170781 3.408627 2.151404 5.136323 4.859549 3.912925 1.082306 3.428540 2.180030 6.099326 8.499004 6.109552 5.024580 5.333215 4.535625 5.872748 5.058797 0.000000 4.599116 5.195391 2.632073 3.929515 4.495703 5.616331 3.364218 3.838250 6.717570 6.311950 2.139623 3.426370 1.082940 2.162717 3.571093 5.738606 7.214800 6.485134 7.519658 5.757163 6.826988 7.149163 4.331528 0.000000 5.193813 4.610311 4.561856 5.480606 6.636518 5.621119 3.842164 3.357717 6.721188 6.323402 3.396595 2.152679 2.142915 1.083073 5.483952 7.840965 7.518956 6.484832 7.225435 5.770770 7.155242 6.845746 2.505784 2.484408 0.000000 4.525619 6.657896 2.344019 3.157192 1.009682 5.978231 4.526747 5.892045 6.627570 6.471139 3.732785 6.558255 4.670423 6.006737 2.022435 2.151056 6.402482 6.547222 7.694717 6.276633 6.233793 7.557394 7.639121 4.559963 6.800185 0.000000 4.898214 7.047970 4.032333 2.879116 2.111600 6.025852 5.350612 6.633025 6.760035 5.852731 5.050395 7.542168 6.169530 7.312138 2.775006 1.091976 6.280305 7.119910 7.684712 5.612700 5.262790 6.879579 8.548254 6.302941 8.201666 2.861422 0.000000 5.961886 8.177862 4.305776 3.877330 2.074095 7.269460 6.215652 7.572845 7.932993 7.345221 5.591955 8.336585 6.554991 7.858015 3.307841 1.088094 7.484006 8.092744 8.940837 7.100607 6.839360 8.410647 9.398406 6.427256 8.650414 2.311301 1.774385 0.000000 5.710570 7.683827 4.012579 2.860715 2.110471 6.929715 5.750338 6.988566 7.884827 6.788898 5.073086 7.617806 5.871033 7.095486 2.761737 1.091806 7.589860 8.167449 8.820378 6.303425 6.410868 7.829928 8.637653 5.729491 7.819863 2.874957 1.776544 1.774102 0.000000 C11H13NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1219999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;5;1;2;3;4;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6415,-.9928,-.487;2.7675,-.2635,.1149;-1.6796,.8155,-.7959;-2.0261,-.2266,1.2176;-3.5187,-.4264,-.4988;1.9596,-1.4745,-.0475;.6342,.3555,-.266;1.8993,.803,.0932;2.5576,-2.3253,-1.1387;1.8079,-2.1544,1.2958;-.419,1.2411,-.3753;2.1694,2.1328,.3445;-.1815,2.5961,-.1242;1.0953,3.0311,.2255;-2.3965,.0135,.0766;-4.4616,-1.2711,.2255;1.933,-3.2057,-1.2996;2.623,-1.7511,-2.0641;3.5559,-2.6515,-.8414;1.3657,-1.4606,2.0139;1.1622,-3.0284,1.1936;2.7871,-2.4738,1.657;3.163,2.463,.6185;-1.0077,3.2913,-.2068;1.2627,4.0839,.417;-3.7012,-.1689,-1.4579;-3.9936,-2.2112,.5249;-5.2995,-1.4877,-.434;-4.8343,-.7624,1.1168; 0.7753788 0.4084300 0.2999277 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= 741 RedAO= T EigKep= 1.07D-06 NBF= 741 NBsUse= 739 1.00D-06 EigRej= 6.93D-07 NBFU= 739 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= 830 830 830 830 830 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -782.926212407441 -782.977352120620 -0.051139713179 -782.977368621441 -0.000016500820 -782.977655720278 -0.000287098837 -782.977675594988 -0.000019874711 -782.977678061555 -0.000002466567 -782.977678233396 -0.000000171841 -782.977678259788 -0.000000026392 -782.977678261241 -0.000000001453 -782.977678261448 -0.000000000208 -782.977678261352 0.000000000096 -782.977678261 11 7.795260771426e+02 -4.112226886790e+03 1.409122438913e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245303870 LenY= 4244602464 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. PT12866.700S 2023-10-13T20:23:20.000 -19.18351 -19.17157 -19.16901 -19.11429 -14.34866 -10.33257 -10.29985 -10.24535 -10.24041 -10.23986 -10.19780 -10.18081 -10.17994 -10.17863 -10.16265 -10.16122 -1.12784 -1.11966 -1.03864 -1.03263 -0.94092 -0.87010 -0.80315 -0.76743 -0.73012 -0.71628 -0.70674 -0.64276 -0.63420 -0.61057 -0.59676 -0.57649 -0.54349 -0.51028 -0.49959 -0.49213 -0.48609 -0.47575 -0.45773 -0.45318 -0.43783 -0.43031 -0.41595 -0.41453 -0.40635 -0.39728 -0.39609 -0.39021 -0.38546 -0.37806 -0.37045 -0.36641 -0.36337 -0.33163 -0.32512 -0.30734 -0.27561 -0.25202 -0.22158 -0.01599 -0.00812 0.00216 0.01642 0.01786 0.02691 0.02802 0.03612 0.03858 0.04174 0.04307 0.05274 0.05668 0.06093 0.06358 0.06632 0.07204 0.07463 0.08354 0.08982 0.09559 0.09830 0.09985 0.10670 0.10868 0.11785 0.12177 0.12203 0.12701 0.13228 0.13369 0.13786 0.13934 0.14351 0.15659 0.16189 0.16254 0.16825 0.17048 0.17222 0.17802 0.18383 0.18844 0.19173 0.19399 0.19748 0.19847 0.20275 0.20409 0.20542 0.20999 0.21240 0.22067 0.22209 0.22512 0.23010 0.23262 0.23814 0.24067 0.24693 0.24960 0.25463 0.25724 0.26362 0.26467 0.27080 0.27442 0.27832 0.28133 0.28957 0.29306 0.29620 0.29711 0.30590 0.31025 0.31340 0.32054 0.32195 0.32841 0.33438 0.33987 0.34485 0.34942 0.35550 0.35779 0.36446 0.36820 0.36976 0.37548 0.38276 0.38535 0.38905 0.39351 0.39917 0.40205 0.40763 0.41239 0.42072 0.42553 0.42803 0.43736 0.44122 0.44949 0.45174 0.45670 0.46473 0.47218 0.47433 0.48442 0.48759 0.49901 0.49960 0.50669 0.51256 0.52368 0.52572 0.53619 0.54282 0.55367 0.55660 0.56017 0.56260 0.56527 0.56979 0.57284 0.57657 0.58166 0.59434 0.59680 0.60164 0.60796 0.61391 0.61671 0.62044 0.63076 0.63524 0.64349 0.64661 0.65544 0.66166 0.66471 0.67297 0.67902 0.68113 0.68394 0.69074 0.69824 0.70659 0.71170 0.71324 0.72794 0.73277 0.73498 0.73977 0.74220 0.75333 0.75966 0.76391 0.76978 0.78140 0.78966 0.79716 0.80041 0.80878 0.81823 0.82546 0.83527 0.84153 0.84932 0.85482 0.86021 0.86934 0.87322 0.88114 0.88898 0.89351 0.89702 0.90359 0.91562 0.92449 0.92890 0.94245 0.94328 0.94966 0.95246 0.96831 0.97953 0.99267 1.00296 1.00716 1.01983 1.02395 1.02873 1.03502 1.04573 1.05335 1.06066 1.06141 1.07355 1.07986 1.08565 1.09249 1.09461 1.09841 1.10146 1.10878 1.11730 1.12945 1.13659 1.13829 1.14546 1.15345 1.15816 1.17510 1.17852 1.18236 1.19022 1.19444 1.19701 1.20591 1.21285 1.22513 1.22734 1.23258 1.23888 1.24789 1.25026 1.26168 1.26878 1.26983 1.27893 1.28636 1.29658 1.30173 1.30502 1.30897 1.31583 1.32037 1.34045 1.34146 1.35662 1.36139 1.37254 1.38242 1.38416 1.39126 1.39660 1.40403 1.40845 1.41393 1.42251 1.42757 1.43467 1.44236 1.44497 1.45514 1.45864 1.46747 1.47840 1.48821 1.49106 1.49361 1.50186 1.50437 1.51812 1.52091 1.53368 1.54131 1.54451 1.55164 1.56932 1.57579 1.59146 1.60476 1.61342 1.61385 1.62847 1.64262 1.64722 1.67158 1.67299 1.69560 1.70135 1.71159 1.71920 1.73720 1.75110 1.75599 1.77081 1.79152 1.80465 1.81357 1.82024 1.83203 1.84532 1.85696 1.87824 1.89191 1.91302 1.91642 1.92437 1.94747 1.96306 1.97318 1.99227 2.01235 2.03008 2.04087 2.05047 2.06000 2.06919 2.08106 2.08908 2.09942 2.11037 2.12427 2.12850 2.13116 2.16280 2.16658 2.18684 2.19439 2.21702 2.22212 2.24554 2.25258 2.26993 2.29480 2.30301 2.33899 2.34943 2.36240 2.37968 2.39685 2.40353 2.41450 2.43218 2.45231 2.45550 2.47179 2.48094 2.49200 2.52128 2.54501 2.57108 2.59598 2.60677 2.65219 2.66483 2.70667 2.71832 2.73376 2.74507 2.76128 2.77798 2.78075 2.79474 2.79891 2.80365 2.82011 2.82112 2.82801 2.83458 2.85965 2.86423 2.87167 2.87523 2.88930 2.89653 2.90675 2.92071 2.92731 2.93718 2.95545 2.95876 2.96232 2.96726 3.00005 3.01650 3.01904 3.03503 3.04288 3.05332 3.05635 3.06352 3.07606 3.09260 3.09443 3.10545 3.11750 3.12448 3.13333 3.14671 3.15327 3.16471 3.19920 3.20761 3.22975 3.23555 3.24605 3.25200 3.26044 3.26124 3.26723 3.28543 3.29403 3.31730 3.31889 3.32562 3.33667 3.35628 3.36214 3.37238 3.38430 3.38768 3.39402 3.40241 3.41379 3.43298 3.44062 3.46554 3.47919 3.49007 3.49696 3.52765 3.53875 3.55573 3.56809 3.57593 3.59009 3.59114 3.61589 3.62211 3.63046 3.63465 3.64943 3.66100 3.67495 3.68499 3.70774 3.72685 3.73203 3.74355 3.75895 3.77665 3.78304 3.80391 3.81406 3.82184 3.83722 3.85361 3.86346 3.87695 3.90727 3.92582 3.93956 3.95274 3.96534 4.00445 4.01913 4.02999 4.03854 4.07042 4.08559 4.09351 4.11518 4.13073 4.13976 4.16557 4.17193 4.19199 4.20160 4.21579 4.23241 4.24068 4.26205 4.28209 4.28602 4.29550 4.30150 4.31405 4.32048 4.33117 4.33880 4.34065 4.34610 4.35960 4.36223 4.37293 4.38397 4.39959 4.42109 4.42839 4.43300 4.44914 4.45836 4.45988 4.46912 4.48267 4.51483 4.54302 4.55348 4.56671 4.57115 4.58323 4.58882 4.61119 4.62045 4.62293 4.64371 4.65621 4.67089 4.70437 4.72227 4.74550 4.76303 4.76859 4.78897 4.86757 4.87444 4.91671 4.92560 4.97019 5.02538 5.09323 5.11078 5.11787 5.13938 5.19507 5.24829 5.26472 5.29938 5.31903 5.35989 5.42629 5.43038 5.45289 5.46622 5.48235 5.49623 5.52748 5.53342 5.54931 5.56246 5.58378 5.59957 5.63825 5.64423 5.66706 5.69337 5.71080 5.72074 5.74256 5.75967 5.78276 5.79324 5.80251 5.81172 5.82972 5.86190 5.87728 5.88114 5.91506 5.93102 5.97112 6.00484 6.03869 6.06370 6.09348 6.10840 6.18180 6.26501 6.27960 6.30976 6.35575 6.43589 6.56096 6.60168 6.70723 6.74721 6.83347 6.96606 7.05191 7.09083 7.10880 7.13495 7.17594 7.21419 7.24755 7.25778 7.27536 7.28359 7.30848 7.31418 7.31861 7.34757 7.35831 7.36734 7.38649 7.39475 7.41330 7.44924 7.46864 7.51833 7.53983 7.54811 7.58603 7.61273 7.62844 7.65465 7.67316 7.72127 7.77426 7.80705 7.85589 7.91268 7.93990 7.94731 7.97737 8.00567 8.01298 8.01898 8.05933 8.10052 8.16083 8.16594 8.20427 8.22173 8.27546 8.30954 8.35836 8.42998 8.47976 8.52324 8.55890 8.59351 8.63776 8.77113 9.38946 10.36026 10.60589 10.78875 11.18197 11.33709 14.40521 14.43606 14.44501 14.45551 14.46321 14.47907 14.52679 14.58371 14.58528 14.62443 14.63792 14.68232 14.80452 14.88073 14.93972 14.96935 15.01795 15.12071 15.18950 15.32722 24.15525 24.21566 24.36158 24.45053 24.56293 24.97361 25.01900 25.19988 25.42187 25.43320 25.83156 36.16769 50.22762 50.28549 50.30647 50.47775 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O O N C C C C C C C C C C C H H H H H H H H H H H H H -0.719596 -0.741154 -0.760836 -0.790019 -0.850012 0.360702 0.484787 0.525732 -0.281761 -0.248665 0.519864 -0.444690 -0.221605 -0.229476 1.190417 -0.084864 0.175614 0.170436 0.173869 0.166604 0.181603 0.177806 0.172402 0.162113 0.155025 0.272609 0.164162 0.157150 0.161785 -0.00000 -1.7742 -1.8686 -2.7275 3.7522 -69.1936 -79.7529 -97.5432 0.2090 9.5710 1.8845 12.9696 2.4104 -15.3800 0.2090 9.5710 1.8845 -122.9332 -5.3840 -14.0108 12.4511 -34.4313 -26.1737 -2.5699 -11.9932 5.2364 1.2281 -2488.0683 -1460.4357 -381.5999 100.9077 104.8889 -15.8034 19.2853 30.7859 0.4210 -672.7464 -538.2058 -351.3286 22.2755 13.6376 -12.7798 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS8 VALENTIN 2023-10-13T00:00:00.000 0 Single Point Bendiocarb/ CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-782.9776783 RMSD=6.426e-09 Dipole=-0.7335757,0.6735961,1.0896569 Quadrupole=9.7158128,1.7158872,-11.4317,0.3742494,-7.0501015,1.4953827 PG=C01 [X(C11H13N1O4)] 0 0.5931405955 1.0518542242 0.542213562 0 2.7507251579 0.4293324831 -0.0671333824 0 -1.6523128842 -0.8594375494 0.783138992 0 -2.0313906483 0.2264273527 -1.2011499817 0 -3.5399475145 0.3134306518 0.5107778109 0 1.8923114578 1.6005310389 0.1255096919 0 0.643016624 -0.2884914637 0.2817576938 0 1.927506651 -0.6723585319 -0.0821958022 0 2.4486623236 2.4427813432 1.2449419147 0 1.7193927747 2.3129306659 -1.1982584628 0 -0.3729008591 -1.2198606371 0.358333431 0 2.254018697 -1.9818173281 -0.3706186137 0 -0.0779294051 -2.5557993368 0.0692174543 0 1.2176510034 -2.926979261 -0.2849108261 0 -2.397438937 -0.0624023748 -0.0700497421 0 -4.513441916 1.1393566506 -0.1945692653 0 1.787143201 3.2914449582 1.4276235539 0 2.5330678402 1.8446819289 2.1535737432 0 3.4340489782 2.8186617594 0.9637909206 0 1.3102042674 1.6229180273 -1.9392085943 0 1.0373638736 3.1560216049 -1.0746470536 0 2.686361094 2.6831538295 -1.5436636186 0 3.2619226726 -2.2623101397 -0.6478164865 0 -0.8749630999 -3.2867340478 0.1260493964 0 1.4297099688 -3.9657986958 -0.5061185332 0 -3.7165780507 0.0204005506 1.4607209749 0 -4.0833315485 2.1064221877 -0.4632702657 0 -5.3630258568 1.3014675875 0.4656393572 0 -4.8600189326 0.6421971797 -1.1027311994