Gaussian 16 GINC-GANDULLAS APULGAR Optimization pyrazosulfuron_ethyl CONF64 octanol EM64L-G16RevC.01 23-Mar-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 46 46 108 108 732 (5D, 7F) 6-311+G(d,p) 132 132 C1[X(C14H18N6O7S)] C1[X(C14H18N6O7S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 396.2507999999998 0 1 AuxInfo=1/0/N:15;16;17;18;19;20;21;22;23;24;25;26;27;28;9;10;11;12;13;14;2;3;4;5;6;7;8;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7634,-.8947,-1.4456;2.2079,-2.158,-1.9842;1.7813,.2874,-2.2752;2.2575,2.7804,1.3649;.7512,1.7643,.0599;.5911,-2.7778,.473;-3.0371,1.7432,-1.955;-5.7942,-.5464,.9927;3.6266,-1.3729,.5391;.2034,-1.0264,-.9177;4.2168,-.8169,1.586;-1.4822,-1.8895,.4215;-2.2331,-.0512,-.7902;-3.635,-1.2234,.7008;2.686,-.5627,.0202;2.6763,.5954,.7845;3.6641,.3664,1.7483;4.0602,-2.6983,.133;1.7881,1.7559,.6766;-.1733,-1.955,.0167;1.4702,3.9843,1.3993;-2.4882,-1.0078,.0852;2.2504,5.0198,2.1666;-3.2332,.7761,-1.0801;-4.6216,-.3884,.4075;-4.4839,.6582,-.4966;-1.7595,1.8715,-2.5761;-5.9618,-1.6149,1.9204;3.977,1.011,2.5543;-.4675,-.2824,-1.1576;4.7479,-3.0454,.8966;4.577,-2.6637,-.8222;3.2171,-3.3784,.0746;.5117,3.7773,1.8799;1.2721,4.322,.3804;3.1993,5.2502,1.6817;1.6686,5.9405,2.2118;2.4492,4.7019,3.1905;-5.2957,1.3311,-.7311;-.9796,2.0939,-1.8484;-1.4956,.9791,-3.1448;-1.851,2.7096,-3.262;-5.8104,-2.5864,1.4494;-5.288,-1.5203,2.7722;-6.9892,-1.5425,2.2676;-1.7395,-2.5855,1.1093; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-3302509/Gau-34243.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-3302509/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/2_grupo/sulfon #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization pyrazosulfuron_ethyl CONF64 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 32 16 16 16 16 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 1 1 4 4 5 6 7 7 8 8 9 9 9 10 10 11 12 12 12 13 13 14 14 15 16 16 17 18 18 18 21 21 21 23 23 23 24 25 26 27 27 27 28 28 28 2 3 10 15 19 21 19 20 24 27 25 28 11 15 18 20 30 17 20 22 46 22 24 22 25 16 17 19 29 31 32 33 23 34 35 36 37 38 26 26 39 40 41 42 43 44 45 1.4434 1.4443 1.6522 1.7635 1.3205 1.4389 1.2066 1.2123 1.3188 1.4263 1.32 1.425 1.3242 1.3456 1.4524 1.3702 1.0301 1.3161 1.3716 1.3793 1.0118 1.3216 1.3299 1.3193 1.3253 1.3876 1.399 1.4653 1.0785 1.0847 1.0866 1.0847 1.5065 1.092 1.0916 1.0903 1.0901 1.0903 1.3851 1.3899 1.0803 1.0896 1.0907 1.0869 1.0902 1.0901 1.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 2 2 2 3 3 10 19 24 25 11 11 15 1 1 20 9 20 20 22 22 22 1 1 9 15 15 17 11 11 16 9 9 9 31 31 32 4 4 5 6 6 10 4 4 4 23 23 34 12 12 13 21 21 21 36 36 37 7 7 13 8 8 14 24 24 25 7 7 7 40 40 41 8 8 8 43 43 44 1 1 1 1 1 1 4 7 8 9 9 9 10 10 10 11 12 12 12 13 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 3 10 15 10 15 15 21 27 28 15 18 18 20 30 30 17 22 46 46 24 25 9 16 16 17 19 19 16 29 29 31 32 33 32 33 33 5 16 16 10 12 12 23 34 35 34 35 35 13 14 14 36 37 38 37 38 38 13 26 26 14 26 26 25 39 39 40 41 42 41 42 42 43 44 45 44 45 45 119.8789 109.8926 108.292 105.097 108.4706 104.0861 117.8526 119.206 118.8713 111.3231 118.1116 130.5654 122.11 118.8836 117.9807 106.7288 130.8872 114.2355 114.8308 116.7149 116.1606 124.9512 127.6855 107.1581 103.7647 128.6569 127.4681 111.0243 120.5096 128.459 106.5229 111.0202 110.8035 109.1128 109.2778 110.017 124.5069 111.1426 124.3366 122.9111 121.5345 115.5513 107.6911 109.4002 109.6198 111.1443 110.9065 108.0666 118.9067 114.5713 126.5217 111.6819 108.9801 111.8612 107.7203 108.6993 107.737 119.279 118.4317 122.289 119.1943 117.8086 122.9971 115.3154 122.2839 122.4004 111.6384 111.7272 105.5904 110.0004 108.9287 108.7949 111.751 111.7731 105.6117 109.2154 109.1841 109.203 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 2 2 3 3 15 15 2 2 3 3 10 10 21 21 19 19 19 27 27 24 24 24 28 28 25 25 25 15 18 11 11 18 18 11 11 11 15 15 15 1 1 30 30 9 9 22 22 46 46 20 20 46 46 24 24 22 22 25 25 22 22 1 1 9 9 15 15 19 19 15 15 17 17 4 4 4 34 34 34 35 35 35 7 7 13 13 8 8 14 14 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 21 21 21 21 21 21 21 21 21 24 24 24 24 25 25 25 25 10 10 10 10 10 10 15 15 15 15 15 15 19 19 21 21 21 24 24 27 27 27 25 25 28 28 28 11 11 15 15 15 15 18 18 18 18 18 18 20 20 20 20 17 17 20 20 20 20 22 22 22 22 22 22 24 24 22 22 25 25 16 16 16 16 17 17 17 17 19 19 19 19 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 20 30 20 30 20 30 9 16 9 16 9 16 5 16 23 34 35 13 26 40 41 42 14 26 43 44 45 17 17 1 16 1 16 31 32 33 31 32 33 6 12 6 12 16 29 6 10 6 10 13 14 13 14 12 14 7 26 12 13 8 26 17 19 17 19 11 29 11 29 4 5 4 5 36 37 38 36 37 38 36 37 38 25 39 25 39 24 39 24 39 56.9099 -134.9132 -172.8246 -4.6476 -58.8703 109.3066 -0.8263 173.2874 -132.4008 41.7129 116.073 -69.8133 0.9609 -177.7311 -176.5716 62.5148 -55.8179 0.4631 -179.3721 -63.1109 60.5436 178.6596 -0.1643 179.8014 -61.5784 61.1688 179.8125 -0.326 179.6673 175.3722 0.2448 -4.6199 -179.7473 7.264 -111.413 126.0208 -172.7443 68.5787 -53.9874 -3.4266 175.936 -171.7055 7.6572 0.2799 179.391 176.5519 -2.8204 -0.7978 179.8299 1.5645 -178.2465 178.9017 -0.9094 -179.8454 -0.0593 -179.4975 0.3311 179.5618 -0.2323 -179.7731 0.2632 -175.019 8.6153 -0.066 -176.4317 -0.1324 -179.1544 176.2919 -2.73 -166.0534 15.2519 18.3956 -160.2991 61.5107 -179.5999 -60.5797 -178.6754 -59.786 59.2342 -58.4316 60.4578 179.4779 179.5377 -0.2672 -0.2922 179.9029 -179.9833 -0.1787 -0.0191 179.7855 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 760 A 732 A 1166 760 3059.5042581566 46 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= 732 RedAO= T EigKep= 1.12D-06 NBF= 732 NBsUse= 730 1.00D-06 EigRej= 8.51D-07 NBFU= 730 Berny optimization. local minimum Step number 23 out of a maximum of 225 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00081 0.00305 0.00554 0.00635 0.00929 0.01319 0.01356 0.01419 0.01452 0.01660 0.01756 0.01855 0.02014 0.02060 0.02251 0.02302 0.02330 0.02354 0.02411 0.02516 0.02635 0.02712 0.02736 0.02787 0.02799 0.02859 0.03939 0.04743 0.05178 0.05528 0.05553 0.05719 0.05947 0.07288 0.07582 0.08019 0.10174 0.10210 0.10405 0.10776 0.10813 0.11274 0.11393 0.12438 0.13567 0.14356 0.14669 0.15898 0.15938 0.15989 0.15997 0.16000 0.16001 0.16003 0.16008 0.16011 0.16018 0.16032 0.16067 0.16103 0.16220 0.16709 0.20264 0.21887 0.22817 0.23306 0.23477 0.23767 0.23975 0.24175 0.24954 0.25001 0.25019 0.25024 0.25065 0.25097 0.25156 0.25302 0.25750 0.26841 0.27422 0.29002 0.29701 0.31555 0.33464 0.34556 0.34600 0.34754 0.34772 0.34781 0.34799 0.34817 0.34852 0.35059 0.35145 0.35178 0.35196 0.35431 0.35577 0.35947 0.36181 0.36294 0.37194 0.38221 0.40832 0.41241 0.41693 0.42940 0.43686 0.44627 0.44866 0.45690 0.47001 0.48513 0.49903 0.51880 0.53435 0.56927 0.57937 0.59432 0.60156 0.60720 0.61462 0.62179 0.63604 0.66210 0.70688 0.92804 0.99052 0.99879 1.02696 1.12622 -2.12399253e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 2.75180 2.75513 3.16194 3.37281 2.52946 2.75987 2.29869 2.30986 2.52282 2.73888 2.52879 2.73057 2.54664 2.56212 2.76869 2.61877 1.95427 2.51008 2.60918 2.63515 1.91580 2.51346 2.53173 2.51522 2.52728 2.64400 2.65753 2.77427 2.03871 2.05431 2.05661 2.05677 2.85486 2.06406 2.06375 2.06553 2.06649 2.06559 2.62660 2.63475 2.04087 2.05921 2.06243 2.05666 2.06223 2.06233 2.05698 2.08561 1.91489 1.88287 1.82716 1.91459 1.82096 2.03892 2.06933 2.07147 1.93733 2.06853 2.27703 2.13262 2.03636 2.03408 1.85653 2.28776 1.98339 2.01027 2.03296 2.01606 2.16144 2.24664 1.87503 1.81190 2.24690 2.22346 1.94398 2.10653 2.23266 1.85527 1.92391 1.91680 1.92333 1.92645 1.91731 2.16149 1.94372 2.17788 2.15063 2.11773 2.01482 1.87054 1.88859 1.88871 1.95835 1.95832 1.89679 2.06697 2.00105 2.21513 1.93727 1.90590 1.93740 1.89110 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0.00003 0.00007 0.00001 0.00001 0.00001 -0.00001 -0.00003 0.00002 0.00001 0.00002 -0.00005 0.00000 0.00011 0.00003 0.00006 -0.00002 -0.00008 -0.00008 -0.00007 -0.00002 -0.00002 -0.00001 0.00003 -0.00000 0.00006 0.00002 0.00004 0.00004 0.00006 0.00010 -0.00007 -0.00003 -0.00011 -0.00009 0.00002 0.00005 -0.00000 -0.00003 0.00006 0.00003 -0.00001 0.00002 -0.00002 0.00000 -0.00009 -0.00013 -0.00001 -0.00005 -0.00002 -0.00001 0.00002 0.00002 -0.00026 -0.00026 -0.00031 -0.00031 0.00001 0.00002 0.00002 0.00002 0.00003 0.00003 0.00002 0.00003 0.00003 -0.00004 -0.00003 -0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00002 -0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00001 -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 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 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0.00007 0.00008 0.00011 0.00015 -0.00001 0.00003 -0.00011 -0.00004 0.00005 0.00001 -0.00001 -0.00005 -0.00005 -0.00011 0.00002 -0.00005 -0.00008 -0.00001 -0.00003 0.00003 0.00006 -0.00001 0.00004 0.00000 -0.00004 -0.00002 -0.00000 0.00002 0.00007 -0.00001 0.00004 -0.00003 -0.00000 -0.00005 0.00003 -0.00002 0.00002 0.00003 0.00003 0.00001 0.00002 0.00002 0.00002 0.00002 0.00002 0.00003 0.00004 -0.00003 -0.00002 -0.00002 -0.00003 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 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 -0.00001 0.00002 0.00000 0.00000 0.00002 -0.00003 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00004 0.00000 0.00002 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0.00005 0.00001 0.00001 0.00001 -0.00013 -0.00015 -0.00001 -0.00003 0.00005 -0.00002 0.00006 -0.00001 -0.00026 -0.00031 -0.00028 -0.00033 0.00003 0.00005 0.00005 0.00003 0.00005 0.00005 0.00003 0.00005 0.00005 -0.00001 0.00001 -0.00004 -0.00002 -0.00000 -0.00002 0.00001 -0.00002 2.75180 2.75515 3.16193 3.37280 2.52947 2.75985 2.29869 2.30985 2.52283 2.73888 2.52880 2.73057 2.54663 2.56212 2.76870 2.61877 1.95426 2.51008 2.60918 2.63515 1.91580 2.51346 2.53173 2.51522 2.52728 2.64400 2.65753 2.77427 2.03871 2.05431 2.05662 2.05676 2.85487 2.06406 2.06376 2.06553 2.06648 2.06559 2.62660 2.63474 2.04087 2.05921 2.06243 2.05666 2.06223 2.06233 2.05698 2.08560 1.91491 1.88287 1.82717 1.91460 1.82093 2.03893 2.06932 2.07147 1.93732 2.06853 2.27704 2.13262 2.03635 2.03412 1.85653 2.28778 1.98338 2.01027 2.03296 2.01606 2.16142 2.24666 1.87504 1.81190 2.24688 2.22348 1.94398 2.10653 2.23266 1.85527 1.92390 1.91679 1.92334 1.92647 1.91731 2.16149 1.94372 2.17788 2.15063 2.11772 2.01483 1.87053 1.88859 1.88872 1.95834 1.95833 1.89680 2.06697 2.00106 2.21513 1.93727 1.90590 1.93738 1.89111 1.89992 1.89111 2.08093 2.06783 2.13442 2.08299 2.04900 2.15120 2.01657 2.13356 2.13305 1.92968 1.92948 1.82792 1.92825 1.92625 1.92006 1.93197 1.93184 1.82991 1.91995 1.92434 1.92426 1.08874 -2.48694 -2.93610 -0.22860 -0.92454 1.78295 0.07880 -3.07713 -2.21952 0.90774 2.11445 -1.04148 0.00595 -3.12144 3.13331 1.01793 -1.03444 0.00171 -3.13593 -1.08713 1.05379 3.12121 -0.00406 3.13834 -1.05959 1.07398 -3.13447 0.00177 -3.11654 3.12724 -0.00264 -0.04125 3.11206 -0.01998 -2.10421 2.06412 -3.13300 1.06596 -1.04889 -0.20940 2.93211 -2.91742 0.22410 -0.00019 3.13690 3.04402 -0.09749 -0.02974 3.11193 0.04114 -3.09269 3.11407 -0.01976 -3.12430 0.00847 3.13971 -0.00599 3.12883 -0.00423 3.13983 -0.00261 -3.12678 0.05891 0.00234 -3.09516 -0.00135 -3.13803 3.09695 -0.03973 -3.09365 0.06230 0.10184 -3.02539 1.05825 -3.14116 -1.05730 3.12902 -1.07039 1.01347 -1.01267 1.07111 -3.12822 3.13764 -0.00016 0.00013 -3.13767 -3.13801 -0.00020 0.00442 -3.14096 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000002 0.001194 0.000266 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.824954e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 1 1 4 4 5 6 7 7 8 8 9 9 9 10 10 11 12 12 12 13 13 14 14 15 16 16 17 18 18 18 21 21 21 23 23 23 24 25 26 27 27 27 28 28 28 2 3 10 15 19 21 19 20 24 27 25 28 11 15 18 20 30 17 20 22 46 22 24 22 25 16 17 19 29 31 32 33 23 34 35 36 37 38 26 26 39 40 41 42 43 44 45 1.4562 1.458 1.6732 1.7848 1.3385 1.4605 1.2164 1.2223 1.335 1.4494 1.3382 1.445 1.3476 1.3558 1.4651 1.3858 1.0342 1.3283 1.3807 1.3945 1.0138 1.3301 1.3397 1.331 1.3374 1.3991 1.4063 1.4681 1.0788 1.0871 1.0883 1.0884 1.5107 1.0923 1.0921 1.093 1.0935 1.0931 1.3899 1.3942 1.08 1.0897 1.0914 1.0883 1.0913 1.0913 1.0885 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 2 2 2 3 3 10 19 24 25 11 11 15 1 1 20 9 20 20 22 22 22 1 1 9 15 15 17 11 11 16 9 9 9 31 31 32 4 4 5 6 6 10 4 4 4 23 23 34 12 12 13 21 21 21 36 36 37 7 7 13 8 8 14 24 24 25 7 7 7 40 40 41 8 8 8 43 43 44 1 1 1 1 1 1 4 7 8 9 9 9 10 10 10 11 12 12 12 13 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 3 10 15 10 15 15 21 27 28 15 18 18 20 30 30 17 22 46 46 24 25 9 16 16 17 19 19 16 29 29 31 32 33 32 33 33 5 16 16 10 12 12 23 34 35 34 35 35 13 14 14 36 37 38 37 38 38 13 26 26 14 26 26 25 39 39 40 41 42 41 42 42 43 44 45 44 45 45 119.4969 109.7151 107.8806 104.6886 109.6977 104.3336 116.8218 118.5636 118.6866 111.0007 118.5182 130.4645 122.1901 116.6748 116.5442 106.3714 131.079 113.6397 115.1802 116.4797 115.5118 123.8412 128.7232 107.4315 103.8143 128.7377 127.3949 111.3819 120.6954 127.9221 106.299 110.2322 109.8245 110.1989 110.3777 109.8536 123.8444 111.367 124.7831 123.2223 121.3371 115.4406 107.1739 108.2082 108.2153 112.2052 112.2037 108.6782 118.4285 114.6519 126.9178 110.9973 109.1998 111.0047 108.352 108.8579 108.3524 119.2286 118.4778 122.2932 119.3462 117.3993 123.2545 115.5412 122.2436 122.2149 110.5625 110.5514 104.7319 110.4808 110.3663 110.0109 110.6937 110.6863 104.8464 110.0049 110.2564 110.252 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 2 2 3 3 15 15 2 2 3 3 10 10 21 21 19 19 19 27 27 24 24 24 28 28 25 25 25 15 18 11 11 18 18 11 11 11 15 15 15 1 1 30 30 9 9 22 22 46 46 20 20 46 46 24 24 22 22 25 25 22 22 1 1 9 9 15 15 19 19 15 15 17 17 4 4 4 34 34 34 35 35 35 7 7 13 13 8 8 14 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 21 21 21 21 21 21 21 21 21 24 24 24 24 25 25 25 10 10 10 10 10 10 15 15 15 15 15 15 19 19 21 21 21 24 24 27 27 27 25 25 28 28 28 11 11 15 15 15 15 18 18 18 18 18 18 20 20 20 20 17 17 20 20 20 20 22 22 22 22 22 22 24 24 22 22 25 25 16 16 16 16 17 17 17 17 19 19 19 19 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 20 30 20 30 20 30 9 16 9 16 9 16 5 16 23 34 35 13 26 40 41 42 14 26 43 44 45 17 17 1 16 1 16 31 32 33 31 32 33 6 12 6 12 16 29 6 10 6 10 13 14 13 14 12 14 7 26 12 13 8 26 17 19 17 19 11 29 11 29 4 5 4 5 36 37 38 36 37 38 36 37 38 25 39 25 39 24 39 24 62.3888 -142.4886 -168.2177 -13.0951 -52.9644 102.1582 4.5128 -176.3164 -127.1711 51.9997 121.1467 -59.6825 0.3393 -178.844 179.5336 58.3306 -59.2611 0.0889 -179.6828 -62.2846 60.3813 178.8356 -0.2307 179.8149 -60.7106 61.5337 -179.5929 0.098 -178.5698 179.1723 -0.1496 -2.3663 178.3117 -1.1457 -120.5628 118.2642 -179.5108 61.0721 -60.1009 -12.0056 167.9895 -167.1585 12.8366 -0.0073 179.731 174.403 -5.5922 -1.6996 178.3052 2.3663 -177.1868 178.421 -1.1322 -179.0042 0.4879 179.8906 -0.3468 179.2657 -0.2428 179.8983 -0.15 -179.1434 3.3838 0.1347 -177.338 -0.08 -179.7946 177.4388 -2.2759 -177.2383 3.5876 5.8512 -173.3228 60.6312 -179.9778 -60.5818 179.2778 -61.3313 58.0648 -58.0233 61.3676 -179.2363 179.7741 -0.01 0.0097 -179.7743 -179.7945 -0.0103 0.253 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0535325067 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 396.2507999999998 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1.034155 5.435370 2.473851 1.826696 3.814839 3.342214 3.684705 5.006339 5.352084 3.374021 2.066588 5.093385 2.492472 6.562879 2.981395 4.463200 4.198568 2.897693 6.492834 5.821211 0.000000 4.368998 3.917083 5.428561 6.396147 6.368952 4.492343 9.637166 11.100965 2.054843 5.435593 2.417826 6.613664 7.922662 8.836810 3.365758 4.223428 3.714768 1.087096 5.682401 5.352390 7.835204 7.781266 8.601607 9.186514 9.973565 10.200856 8.853790 11.184224 4.493353 6.335935 0.000000 3.285396 2.602354 4.153488 6.396781 5.858989 4.386128 8.781078 10.851048 2.105676 4.670973 3.138359 6.352347 7.286184 8.583412 2.914398 4.115726 4.143644 1.088314 5.437360 4.981675 7.746919 7.386270 8.729657 8.506198 9.624887 9.659732 7.826630 11.119179 5.114306 5.534842 1.784155 0.000000 3.300711 2.583001 4.604977 6.369951 5.783293 3.029456 8.501905 9.823743 2.100670 4.114688 3.120491 5.232327 6.656528 7.519254 2.902756 4.090316 4.116435 1.088394 5.391604 3.934715 7.702100 6.453027 8.702047 7.967818 8.689009 8.959089 7.796487 9.904017 5.082036 5.110066 1.786161 1.781459 0.000000 5.771209 7.171684 5.656632 2.079147 2.643997 6.198741 4.918220 6.375854 6.169298 5.241066 5.968013 5.320061 4.572928 5.411956 5.152598 3.993156 4.713411 7.582403 2.643771 5.486234 1.092253 4.920960 2.173142 4.712632 5.521320 5.216971 4.999923 7.085129 4.605273 4.719576 8.133317 8.046725 7.791563 0.000000 5.718334 7.155703 5.222269 2.079119 2.652324 6.941216 5.187810 7.732742 6.199847 5.615254 6.028878 6.351010 5.307351 6.701382 5.152725 4.009243 4.775018 7.618878 2.650315 6.226442 1.092092 5.981939 2.173001 5.400866 6.761799 6.175944 4.856742 8.594562 4.693696 5.068858 8.188236 7.877706 8.019584 1.774740 0.000000 7.285482 8.603933 7.034903 2.652822 4.586150 8.158916 7.615187 9.416878 6.798781 7.386730 6.124691 7.935895 7.422760 8.407010 6.163770 4.796272 4.837817 8.245707 3.925133 7.741512 2.158795 7.813236 1.093029 7.648443 8.597830 8.260691 7.341816 10.042161 4.215279 7.076533 8.510830 8.640135 8.804984 3.080207 2.516047 0.000000 7.878448 9.276046 7.605100 3.345555 4.796858 8.495515 6.977043 8.383155 7.820240 7.619921 7.291109 7.795164 7.029015 7.771195 7.000790 5.664500 5.963781 9.284962 4.488653 7.903089 2.136519 7.403434 1.093537 6.990178 7.729493 7.358714 7.016174 9.068417 5.450275 7.128432 9.658264 9.724930 9.687016 2.509947 2.510071 1.772908 0.000000 7.327018 8.617092 7.363685 2.652542 4.581365 7.535939 7.434192 8.336842 6.770476 7.105871 6.064139 7.136062 6.915940 7.418334 6.163379 4.782473 4.776367 8.211548 3.920542 7.158460 2.158914 7.032708 1.093065 7.178427 7.659075 7.569579 7.437811 8.782766 4.115730 6.830295 8.457421 8.794445 8.597056 2.516533 3.080144 1.778157 1.772942 0.000000 7.447626 8.483296 7.288182 7.263266 5.755591 7.317720 2.615650 2.600309 9.373209 6.017001 9.883136 5.149327 3.373187 3.381936 8.137541 7.851777 9.051329 10.323292 6.773181 6.163585 6.639012 3.755390 7.756854 2.167954 2.171570 1.079981 4.060509 4.042042 9.444694 5.130023 11.212217 10.632837 9.997026 5.701668 6.572241 8.674271 7.614077 8.033965 0.000000 4.008157 5.290471 3.224940 4.522826 2.444991 5.615850 2.097015 6.203517 6.143795 3.460317 6.778863 4.606561 2.692954 4.964953 4.789390 4.623504 6.005198 7.153207 3.639217 4.521697 4.391737 3.950681 5.865719 2.721382 4.957021 4.026722 1.089688 7.301736 6.590975 2.517720 8.098348 7.163665 7.189778 4.124063 3.880985 6.332927 6.143862 6.485293 4.533802 0.000000 4.145418 5.068977 3.452578 6.099632 3.872410 5.648441 2.098177 6.185577 6.745702 3.439240 7.639744 4.586809 2.668776 4.941930 5.459398 5.706746 7.110461 7.462509 5.033431 4.525718 6.115739 3.926466 7.607823 2.709176 4.938630 4.015620 1.091391 7.278900 7.855560 2.579413 8.502501 7.363129 7.309726 5.758047 5.665976 8.091589 7.897668 8.156717 4.528167 1.791869 0.000000 5.393897 6.492771 4.408059 6.171841 4.209209 7.103955 2.021723 6.695583 7.761480 4.875380 8.474784 5.930345 3.742119 5.901729 6.424178 6.358676 7.739847 8.656660 5.381832 5.966042 5.830254 5.068222 7.211874 3.246703 5.576411 4.363054 1.088340 7.965029 8.323773 3.928621 9.646953 8.533128 8.664314 5.551602 5.144139 7.655174 7.297968 7.935615 4.522606 1.788120 1.785651 0.000000 8.357049 8.926165 8.969739 8.802916 7.650455 6.542725 6.199093 2.096004 9.626012 6.697677 10.093024 4.543626 4.946501 2.681168 8.811337 8.771738 9.611152 10.245096 8.256593 5.903310 8.692355 3.942342 9.653884 4.952033 2.713504 4.018912 7.288606 1.091287 10.024444 6.408997 10.950147 10.852355 9.564755 7.672705 9.128326 10.644844 9.799630 9.424134 4.518108 7.503742 7.262899 8.159545 0.000000 8.295499 9.057482 8.895839 7.800417 7.044954 6.503823 6.208881 2.095953 9.215894 6.709528 9.459004 4.547350 4.958768 2.689006 8.416514 8.113304 8.827176 10.022390 7.495425 5.892230 7.587685 3.952419 8.357860 4.961115 2.718968 4.024242 7.302029 1.091338 9.069513 6.388053 10.638512 10.721615 9.470465 6.541872 8.154362 9.387829 8.458990 8.024454 4.521469 7.300187 7.492817 8.177010 1.787955 0.000000 9.600519 10.336956 10.077552 9.284237 8.353434 7.965367 6.693630 2.019592 10.801342 7.956333 11.127976 5.881629 5.891523 3.747469 9.925580 9.669258 10.481915 11.573033 8.953592 7.261659 8.917739 5.072596 9.700499 5.572162 3.248753 4.353768 7.961816 1.088506 10.750704 7.525392 12.249664 12.205156 10.982951 7.838496 9.364030 10.756412 9.661610 9.455840 4.497692 8.171588 8.148728 8.715064 1.788376 1.788370 0.000000 4.684454 5.138826 5.686556 6.014060 4.862146 2.425847 5.503175 4.603701 5.575852 3.229313 6.148814 1.013799 3.225209 2.398921 4.933263 5.166960 5.920531 6.112266 5.172648 2.014134 6.542098 2.043351 7.677735 4.311639 3.731215 4.578015 5.813822 4.480373 6.543424 3.475979 6.811700 6.770260 5.443888 5.846564 7.040038 8.420422 8.251280 7.449425 5.637226 5.583305 5.570812 6.898986 4.142566 4.132015 5.554013 0.000000 C14H18N6O7S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 396.2507999999998 AuxInfo=1/0/N:15;16;17;18;19;20;21;22;23;24;25;26;27;28;9;10;11;12;13;14;2;3;4;5;6;7;8;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9959,-1.4101,1.0746;-2.605,-2.7304,.9954;-1.9114,-.7346,2.3639;-1.5384,3.0675,-.4576;-.5595,1.4672,.7937;-.9077,-2.329,-1.5472;2.9193,.5469,2.5963;5.5704,-.1373,-1.1919;-3.8894,-.7398,-.8449;-.4156,-1.4839,.5299;-4.3165,.2643,-1.6358;1.2091,-1.6112,-1.1479;2.0455,-.5384,.7572;3.3862,-.8874,-1.1788;-2.8209,-.3544,-.1047;-2.5377,.9747,-.4377;-3.513,1.2951,-1.3988;-4.5792,-2.0303,-.9189;-1.4469,1.8303,.0452;-.099,-1.8417,-.771;-.4941,4.0136,-.0739;2.2584,-.9823,-.4784;-.8011,5.3214,-.7652;3.0735,.0776,1.356;4.3994,-.2732,-.5585;4.3047,.2439,.7328;1.6384,.3684,3.2506;5.7007,-.6667,-2.5301;-3.6485,2.2301,-1.9198;.2755,-.8989,1.0295;-5.3792,-1.9074,-1.6447;-4.9912,-2.2931,.0535;-3.885,-2.8016,-1.247;.4697,3.601,-.3803;-.5035,4.1097,1.014;-1.7743,5.7098,-.4541;-.0363,6.0565,-.5;-.7999,5.2,-1.8515;5.1339,.7374,1.2176;.8534,.8903,2.704;1.3994,-.6926,3.342;1.7684,.8073,4.238;5.5334,-1.7451,-2.5361;5.0004,-.1765,-3.2085;6.7257,-.4427,-2.82;1.4176,-1.9076,-2.0947; 0.2269540 0.1155680 0.1007664 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= 744 742 742 742 744 MxSgAt= 46 MxSgA2= 46. 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= 732 RedAO= T EigKep= 1.24D-06 NBF= 732 NBsUse= 730 1.00D-06 EigRej= 9.50D-07 NBFU= 730 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= 742 741 742 742 742 MxSgAt= 46 MxSgA2= 46. 1 1.50144132e+00 1.68797846e+00 -1.47271127e+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 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 8 8 8 8 8 8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001594002 0.000697296 0.006929973 0.005622861 -0.013523332 -0.006425901 -0.000788607 0.012399788 -0.010955306 0.009225665 0.005513362 0.007371907 -0.015614759 0.001616395 -0.008360695 0.010983014 -0.012979804 0.007896764 -0.005968324 0.010358285 -0.006283683 -0.013323207 0.004444660 0.001569333 0.000042025 -0.012522439 -0.008471039 -0.004047178 0.002692093 -0.005334265 0.013595582 -0.003953066 0.013211612 0.000297827 -0.004773741 0.003930174 0.009741704 0.001192504 -0.004682159 -0.001761987 -0.009397087 0.008397576 -0.003369474 0.001569829 -0.004680589 -0.002347189 0.006127590 0.001745171 -0.000577583 0.012122431 0.007355546 0.002821020 -0.007864193 -0.001404973 0.006313464 -0.009977841 0.000764103 -0.005828719 0.004248929 -0.001362195 -0.005687559 0.009715031 0.000191605 -0.000241081 0.000856761 -0.000794724 0.001237357 0.002816779 0.001857952 -0.005709814 -0.002874449 0.004762719 0.004135508 0.005647832 -0.006195954 -0.003985449 0.002907286 -0.000834036 0.011170687 0.003016964 -0.006334944 -0.003683753 -0.008628104 0.008419204 -0.000533597 0.000912417 -0.000034864 -0.001048120 0.002250047 -0.000310585 0.001218283 0.000083122 0.001742125 -0.000458252 0.001125281 -0.002468407 -0.002911059 0.000245606 -0.001004658 -0.000450724 -0.002505894 0.000068699 0.000438803 -0.002015557 -0.001607004 0.001718251 -0.000761664 -0.001356999 -0.001588151 0.002104185 -0.000029085 0.000239023 -0.001810893 0.001519015 0.000116834 -0.000175013 0.000030298 0.000255581 -0.000883745 0.002300131 -0.000772093 -0.002011561 0.000607136 -0.001492626 0.001415013 -0.000697182 0.000908034 -0.000404125 -0.002052348 0.001747778 0.001407271 0.000209315 -0.001753764 0.001114725 -0.000217132 0.000519762 -0.001538975 0.001018369 0.015614759 0.005429781 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1798.05894155490 -1798.05894263391 -0.000001079005 -1798.05894263141 0.000000002497 -1798.05894264729 -0.000000015883 -1798.05894264798 -0.000000000684 -1798.05894264799 -0.000000000016 -1798.05894264803 -0.000000000041 -1798.05894265 7 1.792198271388e+03 -1.035784786886e+04 3.698813874126e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323451331 LenY= 11322872971 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) PT105558.300S 2022-03-23T09:34:00.000 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 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 S O O O O O O O N N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.730419 -0.161496 -0.253927 -0.075711 -0.341742 -0.335087 -0.217421 -0.201915 0.253899 -0.593682 -0.055019 -0.462787 -0.261743 -0.205648 -0.577857 0.186408 -0.463455 -0.298944 0.001397 0.369169 0.056421 -0.063152 -0.594565 0.568033 0.452770 -0.756381 -0.268150 -0.259316 0.177357 0.514125 0.197248 0.203839 0.205125 0.187050 0.184929 0.158274 0.166512 0.155048 0.169710 0.203702 0.182988 0.180223 0.176937 0.175925 0.182012 0.408480 -0.00000 -89.10849 -19.17845 -19.17676 -19.17637 -19.14889 -19.14870 -19.12547 -19.12424 -14.43243 -14.37673 -14.37399 -14.36263 -14.33095 -14.32628 -10.34407 -10.32415 -10.31003 -10.29536 -10.29354 -10.26709 -10.22912 -10.22104 -10.21912 -10.21831 -10.21355 -10.21090 -10.18333 -10.16282 -8.16831 -6.13136 -6.13054 -6.12984 -1.15985 -1.12191 -1.10329 -1.09736 -1.09177 -1.08849 -1.04492 -1.03505 -1.02525 -0.96168 -0.93701 -0.90769 -0.87209 -0.84221 -0.80871 -0.78487 -0.74727 -0.73917 -0.72724 -0.70618 -0.69499 -0.67597 -0.65656 -0.63619 -0.63121 -0.59652 -0.58937 -0.58529 -0.57228 -0.56378 -0.54880 -0.53290 -0.52566 -0.51956 -0.50711 -0.50249 -0.50166 -0.49680 -0.49115 -0.48626 -0.48195 -0.47927 -0.47689 -0.47100 -0.46253 -0.45529 -0.44107 -0.43881 -0.43488 -0.42157 -0.41498 -0.40985 -0.40875 -0.39397 -0.38706 -0.37638 -0.37547 -0.37002 -0.36750 -0.36587 -0.36294 -0.36160 -0.35902 -0.34698 -0.34049 -0.33285 -0.32196 -0.31731 -0.31152 -0.30577 -0.29809 -0.29475 -0.29290 -0.28833 -0.28336 -0.24912 -0.07020 -0.04452 -0.02658 -0.01901 -0.00252 0.00778 0.01105 0.01423 0.01709 0.02448 0.02659 0.02988 0.03257 0.03571 0.03698 0.04161 0.04300 0.04486 0.04692 0.05227 0.05560 0.05637 0.05980 0.06466 0.06575 0.06887 0.07392 0.07672 0.07797 0.07996 0.08405 0.08536 0.08716 0.09071 0.09450 0.09930 0.10032 0.10326 0.10875 0.11205 0.11704 0.11936 0.12065 0.12593 0.12929 0.13351 0.13737 0.13936 0.13979 0.14324 0.14558 0.14652 0.14842 0.15113 0.15350 0.15699 0.15754 0.16127 0.16466 0.16669 0.16813 0.17009 0.17594 0.17876 0.18179 0.18319 0.18678 0.18975 0.19341 0.19565 0.19854 0.20040 0.20312 0.20549 0.20663 0.21081 0.21354 0.21465 0.21685 0.22040 0.22175 0.22694 0.22989 0.23280 0.23575 0.23751 0.24034 0.24149 0.24309 0.24808 0.24980 0.25146 0.25410 0.25454 0.26045 0.26267 0.26470 0.26858 0.26949 0.27423 0.27636 0.27763 0.28035 0.28543 0.28703 0.28932 0.29123 0.29422 0.29569 0.29722 0.30291 0.30584 0.30704 0.30909 0.31131 0.31490 0.32109 0.32368 0.32693 0.32795 0.33364 0.33527 0.33805 0.34204 0.34300 0.34871 0.35161 0.35310 0.35549 0.35949 0.36363 0.36590 0.36947 0.37249 0.37629 0.38237 0.38591 0.38986 0.39135 0.39558 0.39921 0.40339 0.40932 0.41071 0.41444 0.41689 0.42519 0.43103 0.43252 0.43912 0.44069 0.44424 0.44842 0.45235 0.45431 0.46138 0.46775 0.46942 0.47671 0.48047 0.48452 0.48973 0.49364 0.50298 0.51303 0.51760 0.52070 0.52594 0.53078 0.53750 0.54197 0.54691 0.54851 0.56458 0.57000 0.57202 0.57375 0.58182 0.58414 0.59330 0.60108 0.60550 0.60870 0.61386 0.62046 0.62478 0.63126 0.63337 0.63791 0.65267 0.65474 0.65883 0.66284 0.66530 0.67402 0.67909 0.68331 0.68797 0.69149 0.69607 0.70557 0.70836 0.72422 0.72738 0.73175 0.73540 0.73833 0.73919 0.74452 0.75114 0.75764 0.76092 0.76654 0.76871 0.77646 0.78726 0.79207 0.79655 0.80068 0.80807 0.81968 0.83282 0.84463 0.84811 0.85187 0.85912 0.87025 0.87784 0.88507 0.88738 0.90120 0.90343 0.91122 0.91721 0.91850 0.92875 0.93252 0.93971 0.94764 0.95127 0.96050 0.96132 0.96670 0.97670 0.97813 0.99036 0.99409 1.00410 1.00559 1.01104 1.01288 1.02029 1.02699 1.03468 1.03958 1.04306 1.05367 1.05670 1.05920 1.06893 1.07704 1.08332 1.08750 1.09579 1.11269 1.11707 1.12130 1.13486 1.14209 1.14768 1.15270 1.15806 1.16765 1.17636 1.18081 1.18357 1.19087 1.19513 1.20308 1.20621 1.21078 1.21649 1.22312 1.23069 1.23671 1.23919 1.24874 1.25475 1.26851 1.27178 1.27947 1.28757 1.29006 1.29552 1.29964 1.30900 1.32073 1.32765 1.33195 1.34259 1.34420 1.35814 1.36638 1.37324 1.38200 1.39361 1.40366 1.41417 1.43182 1.44587 1.45059 1.45781 1.46101 1.47005 1.48409 1.49792 1.50698 1.51893 1.53406 1.53919 1.54267 1.54881 1.55173 1.55222 1.55872 1.56600 1.57163 1.57533 1.58879 1.59601 1.60513 1.61112 1.62116 1.62658 1.62750 1.63773 1.64529 1.64800 1.65925 1.66123 1.66416 1.67148 1.67440 1.68045 1.68930 1.69855 1.70483 1.70695 1.71563 1.72134 1.73289 1.74068 1.74481 1.74896 1.76208 1.76773 1.77420 1.78707 1.79144 1.80163 1.80597 1.81008 1.82691 1.83206 1.83334 1.85328 1.85902 1.86522 1.88680 1.89540 1.91424 1.92473 1.93056 1.93614 1.93789 1.95422 1.95934 1.96805 1.99107 1.99234 2.00852 2.01386 2.02554 2.03088 2.04847 2.05756 2.06652 2.08084 2.08305 2.09223 2.10556 2.10753 2.11583 2.12386 2.12680 2.13567 2.14481 2.15065 2.16561 2.17623 2.18581 2.19414 2.19773 2.21986 2.23109 2.23609 2.24749 2.25352 2.28926 2.30442 2.32362 2.33299 2.34018 2.35804 2.36383 2.39285 2.41758 2.43240 2.44627 2.45199 2.45939 2.46535 2.46766 2.47417 2.47770 2.49408 2.51327 2.51642 2.52205 2.52950 2.53342 2.54398 2.54482 2.54870 2.55289 2.56047 2.56947 2.58136 2.59441 2.61967 2.63037 2.63754 2.64914 2.65629 2.66295 2.66692 2.66800 2.67111 2.68313 2.68432 2.69291 2.71049 2.74459 2.75168 2.75706 2.76034 2.76196 2.77725 2.77958 2.79173 2.80442 2.80852 2.81554 2.82891 2.83090 2.83869 2.84632 2.85117 2.85480 2.85713 2.86288 2.87148 2.87984 2.88985 2.89887 2.90474 2.91568 2.92350 2.92517 2.93905 2.94848 2.96329 2.97735 2.98767 3.00298 3.01556 3.02302 3.03199 3.04129 3.04452 3.04785 3.06122 3.06775 3.07420 3.10432 3.12098 3.12373 3.13712 3.14469 3.16199 3.16526 3.20610 3.21893 3.22331 3.23795 3.24293 3.27182 3.29330 3.30393 3.34345 3.34748 3.37293 3.37932 3.38262 3.39803 3.41674 3.42884 3.47517 3.49352 3.52425 3.55020 3.57660 3.59706 3.60816 3.61733 3.68463 3.69527 3.70837 3.71754 3.73236 3.75520 3.77920 3.79178 3.79873 3.80363 3.81832 3.82148 3.82291 3.85526 3.87002 3.89382 3.90399 3.93609 3.94896 3.96579 3.98070 3.99193 4.01437 4.02812 4.07093 4.07524 4.09148 4.14453 4.18864 4.23033 4.26115 4.29277 4.34124 4.37873 4.43166 4.57671 4.60542 4.68635 4.74720 4.96149 4.96189 4.99860 5.02278 5.03532 5.04663 5.07522 5.09463 5.10780 5.10988 5.12138 5.17110 5.21336 5.27152 5.30381 5.31581 5.33866 5.36160 5.36292 5.39643 5.43063 5.69458 5.76695 5.83256 5.83752 5.93460 8.21630 17.37543 17.44788 17.57609 23.70359 23.72710 23.84149 23.86665 23.88721 23.90242 23.91752 23.93057 23.94067 23.94329 23.96064 23.97976 24.07446 24.10052 35.48538 35.53649 35.55257 35.60152 35.69084 35.73166 49.88104 49.91328 49.92723 49.94684 49.97607 50.02170 50.05304 189.33083 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 S O O O O O O O N N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.682211 -0.182528 -0.248722 -0.076356 -0.332616 -0.312833 -0.219721 -0.217775 0.260560 -0.509120 -0.089042 -0.431209 -0.191639 -0.185982 -0.544614 0.202162 -0.474979 -0.280510 -0.032328 0.267529 0.094600 -0.083227 -0.598051 0.459002 0.413209 -0.693851 -0.244846 -0.253944 0.181713 0.478646 0.199793 0.201610 0.206233 0.190590 0.188190 0.158786 0.168955 0.157421 0.172195 0.207822 0.184561 0.181891 0.179239 0.178379 0.184671 0.403925 -0.00000 1.88623155e+00 1.87952144e+00 -1.25443002e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.7943 4.7773 -3.1884 7.4816 -158.5714 -161.5285 -169.9010 -7.7604 -7.3114 2.7578 4.7622 1.8051 -6.5674 -7.7604 -7.3114 2.7578 47.8157 116.7002 -0.3101 9.4816 -48.8250 -66.3296 77.2434 9.3655 -11.4805 -0.0146 -8619.9993 -3594.2624 -2063.5727 123.5711 -463.6965 -75.6479 23.2037 -120.2475 35.0107 -2088.2086 -1772.4057 -1008.2850 126.3287 26.4140 -60.1720 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1798.0589426 8.561E-9 3.291E-6 4.7701244,0.4867113,-5.2568357,7.0672814,-3.2318724,0.652985 C01 [X(C14H18N6O7S1)] -1.6898568 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AuxInfo=1/0/N:15;16;17;18;19;20;21;22;23;24;25;26;27;28;9;10;11;12;13;14;2;3;4;5;6;7;8;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8603,-1.1048,-1.5961;2.3294,-2.4182,-2.015;1.8538,-.0057,-2.554;1.8579,2.5428,1.4535;.7267,1.6049,-.257;.667,-2.7939,.5545;-2.8174,1.7426,-2.1593;-5.548,.0052,1.2129;3.801,-1.3604,.3755;.2774,-1.2137,-1.0647;4.3246,-.7555,1.46;-1.362,-1.7758,.506;-2.0714,-.0123,-.8602;-3.4528,-.901,.863;2.7825,-.6311,-.1433;2.636,.5099,.653;3.6333,.3652,1.6339;4.3535,-2.6521,-.04;1.6423,1.585,.5437;-.0823,-1.9827,.0306;.9192,3.6616,1.4678;-2.3366,-.848,.14;1.3553,4.5957,2.5721;-3.0267,.876,-1.1656;-4.3935,-.0082,.5364;-4.238,.9271,-.4858;-1.5577,1.6864,-2.874;-5.7405,-.9548,2.2755;3.8613,1.0318,2.451;-.3465,-.4231,-1.2993;5.1574,-2.8782,.656;4.7421,-2.5865,-1.0545;3.5814,-3.4175,.0112;-.0839,3.2634,1.636;.9451,4.1414,.4871;2.3652,4.9722,2.3906;.672,5.4486,2.6124;1.3349,4.0922,3.5421;-5.0089,1.6412,-.7351;-.7264,1.8965,-2.2016;-1.429,.7114,-3.3473;-1.6357,2.4618,-3.6337;-5.6854,-1.9739,1.8892;-4.9975,-.8132,3.0623;-6.7386,-.7504,2.6587;-1.6057,-2.371,1.2896; Gaussian 16 GINC-GANDULLAS APULGAR Optimization pyrazosulfuron_ethyl CONF64 octanol EM64L-G16RevC.01 132 C1[X(C14H18N6O7S)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 396.2507999999998 AuxInfo=1/0/N:15;16;17;18;19;20;21;22;23;24;25;26;27;28;9;10;11;12;13;14;2;3;4;5;6;7;8;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8603,-1.1048,-1.5961;2.3294,-2.4182,-2.015;1.8538,-.0057,-2.554;1.8579,2.5428,1.4535;.7267,1.6049,-.257;.667,-2.7939,.5545;-2.8174,1.7426,-2.1593;-5.548,.0052,1.2129;3.801,-1.3604,.3755;.2774,-1.2137,-1.0647;4.3246,-.7555,1.46;-1.362,-1.7758,.506;-2.0714,-.0123,-.8602;-3.4528,-.901,.863;2.7825,-.6311,-.1433;2.636,.5099,.653;3.6332,.3652,1.6339;4.3535,-2.6521,-.04;1.6423,1.585,.5437;-.0823,-1.9827,.0306;.9192,3.6616,1.4678;-2.3366,-.848,.14;1.3553,4.5957,2.5721;-3.0267,.876,-1.1656;-4.3935,-.0082,.5364;-4.238,.9271,-.4858;-1.5577,1.6864,-2.874;-5.7405,-.9548,2.2755;3.8613,1.0318,2.451;-.3465,-.4231,-1.2993;5.1574,-2.8782,.656;4.7421,-2.5865,-1.0545;3.5814,-3.4175,.0112;-.0839,3.2634,1.636;.9451,4.1414,.4871;2.3652,4.9722,2.3906;.672,5.4486,2.6124;1.3349,4.0922,3.5421;-5.0089,1.6412,-.7351;-.7264,1.8965,-2.2016;-1.429,.7114,-3.3473;-1.6357,2.4618,-3.6337;-5.6854,-1.9739,1.8892;-4.9975,-.8132,3.0623;-6.7386,-.7504,2.6587;-1.6057,-2.371,1.2896; Optimization pyrazosulfuron_ethyl CONF64 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 32 16 16 16 16 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/2_grupo/sulfonylurea/pyrazosulfuron_ethyl/octanol/CONF64/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 1 1 4 4 5 6 7 7 8 8 9 9 9 10 10 11 12 12 12 13 13 14 14 15 16 16 17 18 18 18 21 21 21 23 23 23 24 25 26 27 27 27 28 28 28 2 3 10 15 19 21 19 20 24 27 25 28 11 15 18 20 30 17 20 22 46 22 24 22 25 16 17 19 29 31 32 33 23 34 35 36 37 38 26 26 39 40 41 42 43 44 45 1.4562 1.458 1.6732 1.7848 1.3385 1.4605 1.2164 1.2223 1.335 1.4494 1.3382 1.445 1.3476 1.3558 1.4651 1.3858 1.0342 1.3283 1.3807 1.3945 1.0138 1.3301 1.3397 1.331 1.3374 1.3991 1.4063 1.4681 1.0788 1.0871 1.0883 1.0884 1.5107 1.0923 1.0921 1.093 1.0935 1.0931 1.3899 1.3942 1.08 1.0897 1.0914 1.0883 1.0913 1.0913 1.0885 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 2 2 2 3 3 10 19 24 25 11 11 15 1 1 20 9 20 20 22 22 22 1 1 9 15 15 17 11 11 16 9 9 9 31 31 32 4 4 5 6 6 10 4 4 4 23 23 34 12 12 13 21 21 21 36 36 37 7 7 13 8 8 14 24 24 25 7 7 7 40 40 41 8 8 8 43 43 44 1 1 1 1 1 1 4 7 8 9 9 9 10 10 10 11 12 12 12 13 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 3 10 15 10 15 15 21 27 28 15 18 18 20 30 30 17 22 46 46 24 25 9 16 16 17 19 19 16 29 29 31 32 33 32 33 33 5 16 16 10 12 12 23 34 35 34 35 35 13 14 14 36 37 38 37 38 38 13 26 26 14 26 26 25 39 39 40 41 42 41 42 42 43 44 45 44 45 45 119.4969 109.7151 107.8806 104.6886 109.6977 104.3336 116.8218 118.5636 118.6866 111.0007 118.5182 130.4645 122.1901 116.6748 116.5442 106.3714 131.079 113.6397 115.1802 116.4797 115.5118 123.8412 128.7232 107.4315 103.8143 128.7377 127.3949 111.3819 120.6954 127.9221 106.299 110.2322 109.8245 110.1989 110.3777 109.8536 123.8444 111.367 124.7831 123.2223 121.3371 115.4406 107.1739 108.2082 108.2153 112.2052 112.2037 108.6782 118.4285 114.6519 126.9178 110.9973 109.1998 111.0047 108.352 108.8579 108.3524 119.2286 118.4778 122.2932 119.3462 117.3993 123.2545 115.5412 122.2436 122.2149 110.5625 110.5514 104.7319 110.4808 110.3663 110.0109 110.6937 110.6863 104.8464 110.0049 110.2564 110.252 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 2 2 3 3 15 15 2 2 3 3 10 10 21 21 19 19 19 27 27 24 24 24 28 28 25 25 25 15 18 11 11 18 18 11 11 11 15 15 15 1 1 30 30 9 9 22 22 46 46 20 20 46 46 24 24 22 22 25 25 22 22 1 1 9 9 15 15 19 19 15 15 17 17 4 4 4 34 34 34 35 35 35 7 7 13 13 8 8 14 14 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 21 21 21 21 21 21 21 21 21 24 24 24 24 25 25 25 25 10 10 10 10 10 10 15 15 15 15 15 15 19 19 21 21 21 24 24 27 27 27 25 25 28 28 28 11 11 15 15 15 15 18 18 18 18 18 18 20 20 20 20 17 17 20 20 20 20 22 22 22 22 22 22 24 24 22 22 25 25 16 16 16 16 17 17 17 17 19 19 19 19 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 20 30 20 30 20 30 9 16 9 16 9 16 5 16 23 34 35 13 26 40 41 42 14 26 43 44 45 17 17 1 16 1 16 31 32 33 31 32 33 6 12 6 12 16 29 6 10 6 10 13 14 13 14 12 14 7 26 12 13 8 26 17 19 17 19 11 29 11 29 4 5 4 5 36 37 38 36 37 38 36 37 38 25 39 25 39 24 39 24 39 62.3888 -142.4886 -168.2177 -13.0951 -52.9644 102.1582 4.5128 -176.3164 -127.1711 51.9997 121.1467 -59.6825 0.3393 -178.844 179.5336 58.3306 -59.2611 0.0889 -179.6828 -62.2846 60.3813 178.8356 -0.2307 179.8149 -60.7106 61.5337 -179.5929 0.098 -178.5698 179.1723 -0.1496 -2.3663 178.3117 -1.1457 -120.5628 118.2642 -179.5108 61.0721 -60.1009 -12.0056 167.9895 -167.1585 12.8366 -0.0073 179.731 174.403 -5.5922 -1.6996 178.3052 2.3663 -177.1868 178.421 -1.1322 -179.0042 0.4879 179.8906 -0.3468 179.2657 -0.2428 179.8983 -0.15 -179.1434 3.3838 0.1347 -177.338 -0.08 -179.7946 177.4388 -2.2759 -177.2383 3.5876 5.8512 -173.3228 60.6312 -179.9778 -60.5818 179.2778 -61.3313 58.0648 -58.0233 61.3676 -179.2363 179.7741 -0.01 0.0097 -179.7743 -179.7945 -0.0103 0.253 -179.9628 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00100 0.00261 0.00276 0.00316 0.00464 0.00488 0.00504 0.00612 0.00673 0.00774 0.00857 0.01054 0.01162 0.01254 0.01438 0.01485 0.01622 0.01906 0.01944 0.02084 0.02398 0.02448 0.02767 0.04246 0.04331 0.04442 0.04553 0.04606 0.04750 0.04943 0.05404 0.05681 0.05857 0.05956 0.06158 0.07407 0.08279 0.08287 0.08386 0.08409 0.08719 0.09477 0.10128 0.10847 0.11013 0.11115 0.12111 0.12119 0.12394 0.12442 0.12600 0.12689 0.13122 0.13331 0.14664 0.15128 0.16530 0.16785 0.17813 0.17881 0.18050 0.18193 0.18535 0.18692 0.18863 0.18940 0.19474 0.19944 0.20167 0.20949 0.21151 0.22282 0.22371 0.23340 0.23570 0.23688 0.24053 0.24396 0.24647 0.24957 0.26802 0.28067 0.29603 0.29895 0.30514 0.31693 0.32024 0.32360 0.32823 0.33024 0.33257 0.33480 0.33571 0.33792 0.33964 0.34200 0.34271 0.34393 0.34492 0.34541 0.35100 0.35385 0.35508 0.35534 0.35704 0.35932 0.36657 0.36942 0.37335 0.37738 0.39075 0.39958 0.40666 0.40994 0.42628 0.45356 0.45777 0.45936 0.46533 0.48536 0.49125 0.52356 0.55215 0.55376 0.57965 0.58425 0.59475 0.63259 0.66876 0.79182 0.82491 1.11093 Angle between quadratic step and forces= 73.91 degrees. 1 2 0.00033276 0.00000005 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 2.75180 2.75513 3.16194 3.37281 2.52946 2.75987 2.29869 2.30986 2.52282 2.73888 2.52879 2.73057 2.54664 2.56212 2.76869 2.61877 1.95427 2.51008 2.60918 2.63515 1.91580 2.51346 2.53173 2.51522 2.52728 2.64400 2.65753 2.77427 2.03871 2.05431 2.05661 2.05677 2.85486 2.06406 2.06375 2.06553 2.06649 2.06559 2.62660 2.63475 2.04087 2.05921 2.06243 2.05666 2.06223 2.06233 2.05698 2.08561 1.91489 1.88287 1.82716 1.91459 1.82096 2.03892 2.06933 2.07147 1.93733 2.06853 2.27703 2.13262 2.03636 2.03408 1.85653 2.28776 1.98339 2.01027 2.03296 2.01606 2.16144 2.24664 1.87503 1.81190 2.24690 2.22346 1.94398 2.10653 2.23266 1.85527 1.92391 1.91680 1.92333 1.92645 1.91731 2.16149 1.94372 2.17788 2.15063 2.11773 2.01482 1.87054 1.88859 1.88871 1.95835 1.95832 1.89679 2.06697 2.00105 2.21513 1.93727 1.90590 1.93740 1.89110 1.89993 1.89111 2.08093 2.06783 2.13442 2.08298 2.04900 2.15120 2.01657 2.13355 2.13305 1.92968 1.92949 1.82792 1.92825 1.92626 1.92005 1.93197 1.93184 1.82992 1.91995 1.92434 1.92426 1.08889 -2.48689 -2.93595 -0.22855 -0.92440 1.78300 0.07876 -3.07730 -2.21955 0.90757 2.11441 -1.04166 0.00592 -3.12142 3.13345 1.01806 -1.03430 0.00155 -3.13606 -1.08707 1.05385 3.12127 -0.00403 3.13836 -1.05960 1.07397 -3.13449 0.00171 -3.11663 3.12715 -0.00261 -0.04130 3.11213 -0.02000 -2.10422 2.06410 -3.13306 1.06591 -1.04896 -0.20954 2.93197 -2.91747 0.22404 -0.00013 3.13690 3.04391 -0.09760 -0.02966 3.11201 0.04130 -3.09249 3.11403 -0.01976 -3.12421 0.00851 3.13968 -0.00605 3.12878 -0.00424 3.13982 -0.00262 -3.12664 0.05906 0.00235 -3.09513 -0.00140 -3.13801 3.09689 -0.03972 -3.09339 0.06262 0.10212 -3.02505 1.05821 -3.14121 -1.05735 3.12899 -1.07043 1.01342 -1.01270 1.07107 -3.12826 3.13765 -0.00017 0.00017 -3.13765 -3.13801 -0.00018 0.00442 -3.14094 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -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 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0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00002 0.00040 0.00034 -0.00029 -0.00029 -0.00028 -0.00004 -0.00005 0.00000 0.00000 0.00000 0.00006 0.00009 0.00002 -0.00004 -0.00002 -0.00007 0.00025 0.00025 0.00026 0.00028 0.00029 0.00029 0.00014 0.00016 0.00014 0.00015 -0.00006 -0.00001 0.00018 0.00017 -0.00011 -0.00012 -0.00035 -0.00035 -0.00006 -0.00006 -0.00009 -0.00009 0.00002 0.00009 0.00004 0.00004 0.00002 0.00003 -0.00006 -0.00008 -0.00000 -0.00003 0.00004 -0.00002 0.00006 0.00000 -0.00042 -0.00048 -0.00045 -0.00051 0.00007 0.00008 0.00008 0.00005 0.00007 0.00006 0.00006 0.00007 0.00007 0.00003 0.00006 -0.00003 -0.00001 -0.00002 -0.00005 -0.00003 -0.00005 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00003 0.00002 0.00001 0.00000 0.00003 -0.00003 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00003 0.00004 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00017 -0.00015 -0.00019 -0.00017 -0.00017 -0.00015 0.00013 0.00019 0.00013 0.00020 0.00014 0.00020 0.00001 -0.00005 0.00001 0.00003 0.00002 0.00040 0.00034 -0.00029 -0.00029 -0.00028 -0.00004 -0.00005 0.00000 0.00000 0.00000 0.00006 0.00009 0.00002 -0.00004 -0.00002 -0.00007 0.00025 0.00025 0.00026 0.00028 0.00029 0.00029 0.00014 0.00016 0.00014 0.00015 -0.00006 -0.00001 0.00018 0.00017 -0.00011 -0.00012 -0.00035 -0.00035 -0.00006 -0.00006 -0.00009 -0.00009 0.00002 0.00009 0.00004 0.00004 0.00002 0.00003 -0.00006 -0.00008 -0.00000 -0.00003 0.00004 -0.00002 0.00006 0.00000 -0.00042 -0.00048 -0.00045 -0.00051 0.00007 0.00008 0.00008 0.00005 0.00007 0.00006 0.00006 0.00007 0.00007 0.00003 0.00006 -0.00003 -0.00001 -0.00002 -0.00005 -0.00003 -0.00005 2.75179 2.75515 3.16193 3.37279 2.52947 2.75986 2.29868 2.30985 2.52283 2.73889 2.52880 2.73058 2.54663 2.56211 2.76870 2.61878 1.95425 2.51007 2.60917 2.63514 1.91580 2.51345 2.53172 2.51522 2.52727 2.64401 2.65754 2.77427 2.03871 2.05431 2.05662 2.05676 2.85487 2.06406 2.06375 2.06553 2.06648 2.06559 2.62660 2.63475 2.04087 2.05921 2.06243 2.05666 2.06223 2.06233 2.05698 2.08559 1.91491 1.88288 1.82716 1.91461 1.82094 2.03893 2.06932 2.07147 1.93733 2.06854 2.27703 2.13261 2.03633 2.03412 1.85654 2.28778 1.98338 2.01028 2.03296 2.01607 2.16144 2.24664 1.87504 1.81189 2.24688 2.22348 1.94398 2.10653 2.23267 1.85527 1.92390 1.91680 1.92334 1.92646 1.91731 2.16149 1.94372 2.17788 2.15062 2.11773 2.01483 1.87053 1.88858 1.88872 1.95834 1.95833 1.89680 2.06698 2.00106 2.21512 1.93727 1.90590 1.93739 1.89110 1.89992 1.89111 2.08093 2.06782 2.13442 2.08299 2.04900 2.15119 2.01657 2.13356 2.13305 1.92968 1.92948 1.82792 1.92826 1.92625 1.92006 1.93196 1.93184 1.82991 1.91995 1.92434 1.92426 1.08872 -2.48704 -2.93614 -0.22872 -0.92458 1.78285 0.07889 -3.07711 -2.21942 0.90776 2.11454 -1.04146 0.00593 -3.12147 3.13346 1.01809 -1.03428 0.00195 -3.13572 -1.08736 1.05356 3.12099 -0.00407 3.13832 -1.05960 1.07397 -3.13448 0.00177 -3.11654 3.12716 -0.00265 -0.04132 3.11206 -0.01975 -2.10396 2.06436 -3.13277 1.06620 -1.04867 -0.20939 2.93213 -2.91733 0.22419 -0.00019 3.13689 3.04409 -0.09744 -0.02977 3.11189 0.04095 -3.09285 3.11397 -0.01982 -3.12431 0.00842 3.13971 -0.00596 3.12881 -0.00420 3.13984 -0.00259 -3.12670 0.05898 0.00235 -3.09516 -0.00135 -3.13803 3.09696 -0.03972 -3.09381 0.06213 0.10167 -3.02557 1.05828 -3.14113 -1.05728 3.12904 -1.07037 1.01348 -1.01264 1.07114 -3.12820 3.13768 -0.00012 0.00014 -3.13766 -3.13803 -0.00023 0.00439 -3.14100 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000002 0.001004 0.000333 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.843268e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 1 1 4 4 5 6 7 7 8 8 9 9 9 10 10 11 12 12 12 13 13 14 14 15 16 16 17 18 18 18 21 21 21 23 23 23 24 25 26 27 27 27 28 28 28 2 3 10 15 19 21 19 20 24 27 25 28 11 15 18 20 30 17 20 22 46 22 24 22 25 16 17 19 29 31 32 33 23 34 35 36 37 38 26 26 39 40 41 42 43 44 45 1.4562 1.458 1.6732 1.7848 1.3385 1.4605 1.2164 1.2223 1.335 1.4494 1.3382 1.445 1.3476 1.3558 1.4651 1.3858 1.0342 1.3283 1.3807 1.3945 1.0138 1.3301 1.3397 1.331 1.3374 1.3991 1.4063 1.4681 1.0788 1.0871 1.0883 1.0884 1.5107 1.0923 1.0921 1.093 1.0935 1.0931 1.3899 1.3942 1.08 1.0897 1.0914 1.0883 1.0913 1.0913 1.0885 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 2 2 2 3 3 10 19 24 25 11 11 15 1 1 20 9 20 20 22 22 22 1 1 9 15 15 17 11 11 16 9 9 9 31 31 32 4 4 5 6 6 10 4 4 4 23 23 34 12 12 13 21 21 21 36 36 37 7 7 13 8 8 14 24 24 25 7 7 7 40 40 41 8 8 8 43 43 44 1 1 1 1 1 1 4 7 8 9 9 9 10 10 10 11 12 12 12 13 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 3 10 15 10 15 15 21 27 28 15 18 18 20 30 30 17 22 46 46 24 25 9 16 16 17 19 19 16 29 29 31 32 33 32 33 33 5 16 16 10 12 12 23 34 35 34 35 35 13 14 14 36 37 38 37 38 38 13 26 26 14 26 26 25 39 39 40 41 42 41 42 42 43 44 45 44 45 45 119.4969 109.7151 107.8806 104.6886 109.6977 104.3336 116.8218 118.5636 118.6866 111.0007 118.5182 130.4645 122.1901 116.6748 116.5442 106.3714 131.079 113.6397 115.1802 116.4797 115.5118 123.8412 128.7232 107.4315 103.8143 128.7377 127.3949 111.3819 120.6954 127.9221 106.299 110.2322 109.8245 110.1989 110.3777 109.8536 123.8444 111.367 124.7831 123.2223 121.3371 115.4406 107.1739 108.2082 108.2153 112.2052 112.2037 108.6782 118.4285 114.6519 126.9178 110.9973 109.1998 111.0047 108.352 108.8579 108.3524 119.2286 118.4778 122.2932 119.3462 117.3993 123.2545 115.5412 122.2436 122.2149 110.5625 110.5514 104.7319 110.4808 110.3663 110.0109 110.6937 110.6863 104.8464 110.0049 110.2564 110.252 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 2 2 3 3 15 15 2 2 3 3 10 10 21 21 19 19 19 27 27 24 24 24 28 28 25 25 25 15 18 11 11 18 18 11 11 11 15 15 15 1 1 30 30 9 9 22 22 46 46 20 20 46 46 24 24 22 22 25 25 22 22 1 1 9 9 15 15 19 19 15 15 17 17 4 4 4 34 34 34 35 35 35 7 7 13 13 8 8 14 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 21 21 21 21 21 21 21 21 21 24 24 24 24 25 25 25 10 10 10 10 10 10 15 15 15 15 15 15 19 19 21 21 21 24 24 27 27 27 25 25 28 28 28 11 11 15 15 15 15 18 18 18 18 18 18 20 20 20 20 17 17 20 20 20 20 22 22 22 22 22 22 24 24 22 22 25 25 16 16 16 16 17 17 17 17 19 19 19 19 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 20 30 20 30 20 30 9 16 9 16 9 16 5 16 23 34 35 13 26 40 41 42 14 26 43 44 45 17 17 1 16 1 16 31 32 33 31 32 33 6 12 6 12 16 29 6 10 6 10 13 14 13 14 12 14 7 26 12 13 8 26 17 19 17 19 11 29 11 29 4 5 4 5 36 37 38 36 37 38 36 37 38 25 39 25 39 24 39 24 62.3888 -142.4886 -168.2177 -13.0951 -52.9644 102.1582 4.5128 -176.3164 -127.1711 51.9997 121.1467 -59.6825 0.3393 -178.844 179.5336 58.3306 -59.2611 0.0889 -179.6828 -62.2846 60.3813 178.8356 -0.2307 179.8149 -60.7106 61.5337 -179.5929 0.098 -178.5698 179.1723 -0.1496 -2.3663 178.3117 -1.1457 -120.5628 118.2642 -179.5108 61.0721 -60.1009 -12.0056 167.9895 -167.1585 12.8366 -0.0073 179.731 174.403 -5.5922 -1.6996 178.3052 2.3663 -177.1868 178.421 -1.1322 -179.0042 0.4879 179.8906 -0.3468 179.2657 -0.2428 179.8983 -0.15 -179.1434 3.3838 0.1347 -177.338 -0.08 -179.7946 177.4388 -2.2759 -177.2383 3.5876 5.8512 -173.3228 60.6312 -179.9778 -60.5818 179.2778 -61.3313 58.0648 -58.0233 61.3676 -179.2363 179.7741 -0.01 0.0097 -179.7743 -179.7945 -0.0103 0.253 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 760 A 732 A 732 1166 760 108 108 3068.8230351895 46 46 46 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 -0.0546357752 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 1.456188 0.000000 1.457954 2.517300 0.000000 4.754486 6.071577 4.749239 0.000000 3.228132 4.673806 3.023393 2.254986 0.000000 2.983656 3.083290 4.341158 5.541394 4.473492 0.000000 5.505000 6.619781 5.003220 5.962436 4.024694 6.331330 0.000000 8.000370 8.851297 8.305269 7.832269 6.640182 6.848048 4.674084 0.000000 2.778311 2.999841 3.769452 4.491410 4.317931 3.450956 7.736702 9.485305 0.000000 1.673228 2.562045 2.482432 4.790710 2.966350 2.295781 4.417664 6.372557 3.809386 0.000000 3.941386 4.338279 4.772749 4.118708 4.632992 4.284037 8.387338 9.904992 1.347623 4.792044 0.000000 3.905393 4.515976 4.778946 5.469455 4.046454 2.270657 4.647677 4.603768 5.181324 2.338949 5.855607 0.000000 4.146489 5.146696 4.275126 5.227002 3.287716 4.151842 2.307352 4.047831 6.150604 2.646192 6.844339 2.340839 0.000000 5.858158 6.634636 6.374811 6.357037 5.000256 4.544423 4.065294 2.309431 7.284732 4.210553 7.801691 2.294427 2.380624 0.000000 1.784812 2.627169 2.658072 3.671343 3.039640 3.104801 6.407623 8.464177 1.355815 2.732016 2.227988 4.348386 4.945479 6.321794 0.000000 2.875320 3.973142 3.341034 2.319235 2.381684 3.847353 6.258385 8.218667 2.220897 3.388860 2.259218 4.607568 4.972161 6.253694 1.399145 0.000000 3.967038 4.770935 4.565378 2.815371 3.682440 4.465874 7.608943 9.197984 2.142307 4.586644 1.328275 5.550520 6.237525 7.239507 2.207927 1.406305 0.000000 3.321447 2.837675 4.424073 5.953695 5.596757 3.736819 8.673330 10.328229 1.465127 4.442248 2.418269 5.808023 6.994382 8.051174 2.561863 3.664561 3.524974 0.000000 3.444013 4.800452 3.488659 1.338533 1.216414 4.486264 5.217187 7.392162 3.655673 3.504677 3.675977 4.507960 4.279488 5.678234 2.585257 1.468082 2.576938 5.064123 0.000000 2.681537 3.192197 3.786490 5.125370 3.688973 1.222323 5.114100 5.934966 3.947998 1.385791 4.792731 1.380716 2.938105 3.636408 3.172423 3.740320 4.678580 4.486633 3.995788 0.000000 5.743771 7.147105 5.522399 1.460458 2.690996 6.524653 5.549761 7.433630 5.892180 5.531170 5.577411 5.974366 5.278344 6.348015 4.949223 3.680208 4.273113 7.343769 2.385110 5.909862 0.000000 4.549030 5.374044 5.052400 5.551220 3.944381 3.602785 3.497034 3.491789 6.163445 2.901401 6.791331 1.394463 1.330065 1.330997 5.131503 5.180104 6.272358 6.931432 4.681203 2.526105 5.718307 0.000000 7.079856 8.437084 6.906387 2.391274 4.164533 7.690985 6.923654 8.400923 6.803061 6.938132 6.220085 7.228246 6.690072 7.500173 6.060554 4.692192 4.895542 8.267049 3.641568 7.197338 1.510729 7.012741 0.000000 5.290671 6.345079 5.150185 5.787680 3.930018 5.483660 1.335021 3.573914 7.348060 3.910789 7.974785 3.549268 1.339735 2.730276 6.087982 5.958800 7.242458 8.257250 5.022309 4.274613 5.501303 2.270027 6.856276 0.000000 6.697783 7.583852 6.969950 6.813825 5.426627 5.776663 3.580025 1.338178 8.306913 5.082791 8.798701 3.509342 2.709743 1.337379 7.235020 7.049534 8.110050 9.156067 6.242512 4.768760 6.523745 2.256870 7.641212 2.355197 0.000000 6.523021 7.527200 6.500568 6.597786 5.015955 6.243966 2.341745 2.334918 8.402359 5.030604 8.940636 4.069443 2.390926 2.403641 7.199484 6.980124 8.170990 9.317901 6.005815 5.099309 6.155504 2.675418 7.354855 1.389937 1.394248 0.000000 4.594161 5.717923 3.821535 5.579196 3.474784 6.064428 1.449355 5.954149 6.968365 3.879692 7.703773 4.842441 2.684200 4.924532 5.627214 5.604546 7.000932 7.861114 4.683020 4.906701 5.374709 4.014226 6.827124 2.394412 4.748096 3.669287 0.000000 8.531344 9.255934 9.049809 8.404968 7.402052 6.884802 5.957242 1.444954 9.737293 6.887641 10.100036 4.793380 4.917637 2.689148 8.865484 8.656979 9.487936 10.494362 7.997185 6.173425 8.143373 4.019764 9.013637 4.749540 2.394775 3.663917 7.140684 0.000000 4.994784 5.847541 5.491467 2.700324 4.181767 5.332565 8.146432 9.545795 3.167602 5.499690 2.095525 6.240812 6.873974 7.730075 3.264858 2.237514 1.078839 4.474234 2.977926 5.522480 4.066739 6.876608 4.358486 7.781295 8.537502 8.615907 7.625599 9.806697 0.000000 2.328689 3.413646 2.567123 4.607979 2.520107 3.175633 3.396301 5.792263 4.570051 1.034155 5.435370 2.473851 1.826696 3.814839 3.342214 3.684705 5.006339 5.352084 3.374021 2.066588 5.093385 2.492472 6.562879 2.981395 4.463200 4.198568 2.897693 6.492834 5.821211 0.000000 4.368998 3.917083 5.428561 6.396147 6.368952 4.492343 9.637166 11.100965 2.054843 5.435593 2.417826 6.613664 7.922662 8.836810 3.365758 4.223428 3.714768 1.087096 5.682401 5.352390 7.835204 7.781266 8.601607 9.186514 9.973565 10.200856 8.853790 11.184224 4.493353 6.335935 0.000000 3.285396 2.602354 4.153488 6.396781 5.858989 4.386128 8.781078 10.851048 2.105676 4.670973 3.138359 6.352347 7.286184 8.583412 2.914398 4.115726 4.143644 1.088314 5.437360 4.981675 7.746919 7.386270 8.729657 8.506198 9.624887 9.659732 7.826630 11.119179 5.114306 5.534842 1.784155 0.000000 3.300711 2.583001 4.604977 6.369951 5.783293 3.029456 8.501905 9.823743 2.100670 4.114688 3.120491 5.232327 6.656528 7.519254 2.902756 4.090316 4.116435 1.088394 5.391604 3.934715 7.702100 6.453027 8.702047 7.967818 8.689009 8.959089 7.796487 9.904017 5.082036 5.110066 1.786161 1.781459 0.000000 5.771209 7.171684 5.656632 2.079147 2.643997 6.198741 4.918220 6.375854 6.169298 5.241066 5.968013 5.320061 4.572928 5.411956 5.152598 3.993156 4.713411 7.582403 2.643771 5.486234 1.092253 4.920960 2.173142 4.712632 5.521320 5.216971 4.999923 7.085129 4.605273 4.719576 8.133317 8.046725 7.791563 0.000000 5.718334 7.155703 5.222269 2.079119 2.652324 6.941216 5.187810 7.732742 6.199847 5.615254 6.028878 6.351010 5.307351 6.701382 5.152725 4.009243 4.775018 7.618878 2.650315 6.226442 1.092092 5.981939 2.173001 5.400866 6.761799 6.175944 4.856742 8.594562 4.693696 5.068858 8.188236 7.877706 8.019584 1.774740 0.000000 7.285482 8.603933 7.034903 2.652822 4.586150 8.158916 7.615187 9.416878 6.798781 7.386730 6.124691 7.935895 7.422760 8.407010 6.163770 4.796272 4.837817 8.245707 3.925133 7.741512 2.158795 7.813236 1.093029 7.648443 8.597830 8.260691 7.341816 10.042161 4.215279 7.076533 8.510830 8.640135 8.804984 3.080207 2.516047 0.000000 7.878448 9.276046 7.605100 3.345555 4.796858 8.495515 6.977043 8.383155 7.820240 7.619921 7.291109 7.795164 7.029015 7.771195 7.000790 5.664500 5.963781 9.284962 4.488653 7.903089 2.136519 7.403434 1.093537 6.990178 7.729493 7.358714 7.016174 9.068417 5.450275 7.128432 9.658264 9.724930 9.687016 2.509947 2.510071 1.772908 0.000000 7.327018 8.617092 7.363685 2.652542 4.581365 7.535939 7.434192 8.336842 6.770476 7.105871 6.064139 7.136062 6.915940 7.418334 6.163379 4.782473 4.776367 8.211548 3.920542 7.158460 2.158914 7.032708 1.093065 7.178427 7.659075 7.569579 7.437811 8.782766 4.115730 6.830295 8.457421 8.794445 8.597056 2.516533 3.080144 1.778157 1.772942 0.000000 7.447626 8.483296 7.288182 7.263266 5.755591 7.317720 2.615650 2.600309 9.373209 6.017001 9.883136 5.149327 3.373187 3.381936 8.137541 7.851777 9.051329 10.323292 6.773181 6.163585 6.639012 3.755390 7.756854 2.167954 2.171570 1.079981 4.060509 4.042042 9.444694 5.130023 11.212217 10.632837 9.997026 5.701668 6.572241 8.674271 7.614077 8.033965 0.000000 4.008157 5.290471 3.224940 4.522826 2.444991 5.615850 2.097015 6.203517 6.143795 3.460317 6.778863 4.606561 2.692954 4.964953 4.789390 4.623504 6.005198 7.153207 3.639217 4.521697 4.391737 3.950681 5.865719 2.721382 4.957021 4.026722 1.089688 7.301736 6.590975 2.517720 8.098348 7.163665 7.189778 4.124063 3.880985 6.332927 6.143862 6.485293 4.533802 0.000000 4.145418 5.068977 3.452578 6.099632 3.872410 5.648441 2.098177 6.185577 6.745702 3.439240 7.639744 4.586809 2.668776 4.941930 5.459398 5.706746 7.110461 7.462509 5.033431 4.525718 6.115739 3.926466 7.607823 2.709176 4.938630 4.015620 1.091391 7.278900 7.855560 2.579413 8.502501 7.363129 7.309726 5.758047 5.665976 8.091589 7.897668 8.156717 4.528167 1.791869 0.000000 5.393897 6.492771 4.408059 6.171841 4.209209 7.103955 2.021723 6.695583 7.761480 4.875380 8.474784 5.930345 3.742119 5.901729 6.424178 6.358676 7.739847 8.656660 5.381832 5.966042 5.830254 5.068222 7.211874 3.246703 5.576411 4.363054 1.088340 7.965029 8.323773 3.928621 9.646953 8.533128 8.664314 5.551602 5.144139 7.655174 7.297968 7.935615 4.522606 1.788120 1.785651 0.000000 8.357049 8.926165 8.969739 8.802916 7.650455 6.542725 6.199093 2.096004 9.626012 6.697677 10.093024 4.543626 4.946501 2.681168 8.811337 8.771738 9.611152 10.245096 8.256593 5.903310 8.692355 3.942342 9.653884 4.952033 2.713504 4.018912 7.288606 1.091287 10.024444 6.408997 10.950147 10.852355 9.564755 7.672705 9.128326 10.644844 9.799630 9.424134 4.518108 7.503742 7.262899 8.159545 0.000000 8.295499 9.057482 8.895839 7.800417 7.044954 6.503823 6.208881 2.095953 9.215894 6.709528 9.459004 4.547350 4.958768 2.689006 8.416514 8.113304 8.827176 10.022390 7.495425 5.892230 7.587685 3.952419 8.357860 4.961115 2.718968 4.024242 7.302029 1.091338 9.069513 6.388053 10.638512 10.721615 9.470465 6.541872 8.154362 9.387829 8.458990 8.024454 4.521469 7.300187 7.492817 8.177010 1.787955 0.000000 9.600519 10.336956 10.077552 9.284237 8.353434 7.965367 6.693630 2.019592 10.801342 7.956333 11.127976 5.881629 5.891523 3.747469 9.925580 9.669258 10.481915 11.573033 8.953592 7.261659 8.917739 5.072596 9.700499 5.572162 3.248753 4.353768 7.961816 1.088506 10.750704 7.525392 12.249664 12.205156 10.982951 7.838496 9.364030 10.756412 9.661610 9.455840 4.497692 8.171588 8.148728 8.715064 1.788376 1.788370 0.000000 4.684454 5.138826 5.686556 6.014060 4.862146 2.425847 5.503175 4.603701 5.575852 3.229313 6.148814 1.013799 3.225209 2.398921 4.933263 5.166960 5.920531 6.112266 5.172648 2.014134 6.542098 2.043351 7.677735 4.311639 3.731215 4.578015 5.813822 4.480373 6.543424 3.475979 6.811700 6.770260 5.443888 5.846564 7.040038 8.420422 8.251280 7.449425 5.637226 5.583305 5.570812 6.898986 4.142566 4.132015 5.554013 0.000000 C14H18N6O7S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 396.2507999999998 AuxInfo=1/0/N:15;16;17;18;19;20;21;22;23;24;25;26;27;28;9;10;11;12;13;14;2;3;4;5;6;7;8;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9959,-1.4101,1.0746;-2.605,-2.7304,.9954;-1.9114,-.7346,2.3639;-1.5384,3.0675,-.4576;-.5595,1.4672,.7937;-.9077,-2.329,-1.5472;2.9193,.5469,2.5963;5.5704,-.1373,-1.1919;-3.8894,-.7398,-.8449;-.4156,-1.4839,.5299;-4.3165,.2643,-1.6358;1.2091,-1.6112,-1.1479;2.0455,-.5384,.7572;3.3862,-.8874,-1.1788;-2.8209,-.3544,-.1047;-2.5377,.9747,-.4377;-3.513,1.2951,-1.3988;-4.5792,-2.0303,-.9189;-1.4469,1.8303,.0452;-.099,-1.8417,-.771;-.4941,4.0136,-.0739;2.2584,-.9823,-.4784;-.8011,5.3214,-.7652;3.0735,.0776,1.356;4.3994,-.2732,-.5585;4.3047,.2439,.7328;1.6384,.3684,3.2506;5.7007,-.6667,-2.5301;-3.6485,2.2301,-1.9198;.2755,-.8989,1.0295;-5.3792,-1.9074,-1.6447;-4.9912,-2.2931,.0535;-3.885,-2.8016,-1.247;.4697,3.601,-.3803;-.5035,4.1097,1.014;-1.7743,5.7098,-.4541;-.0363,6.0565,-.5;-.7999,5.2,-1.8515;5.1339,.7374,1.2176;.8534,.8903,2.704;1.3994,-.6926,3.342;1.7684,.8073,4.238;5.5334,-1.7451,-2.5361;5.0004,-.1765,-3.2085;6.7257,-.4427,-2.82;1.4176,-1.9076,-2.0947; 0.2269540 0.1155680 0.1007664 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= 732 RedAO= T EigKep= 1.24D-06 NBF= 732 NBsUse= 730 1.00D-06 EigRej= 9.50D-07 NBFU= 730 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= 742 742 742 742 742 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1798.05894264795 -1798.05894264805 -0.000000000103 -1798.05894265 2 1.792198270861e+03 -1.035784785600e+04 3.698813861797e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323451331 LenY= 11322872971 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= 46. Will process 47 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 14269 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 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= 740000000 NMat= 138 IRICut= 345 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 6.72D-14 1.00D-09 XBig12= 2.75D+02 5.78D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 6.72D-14 1.00D-09 XBig12= 5.75D+01 1.41D+00. 138 vectors produced by pass 2 Test12= 6.72D-14 1.00D-09 XBig12= 4.62D-01 6.12D-02. 138 vectors produced by pass 3 Test12= 6.72D-14 1.00D-09 XBig12= 2.58D-03 4.81D-03. 138 vectors produced by pass 4 Test12= 6.72D-14 1.00D-09 XBig12= 8.01D-06 3.17D-04. 120 vectors produced by pass 5 Test12= 6.72D-14 1.00D-09 XBig12= 1.72D-08 8.38D-06. 64 vectors produced by pass 6 Test12= 6.72D-14 1.00D-09 XBig12= 2.43D-11 4.80D-07. 5 vectors produced by pass 7 Test12= 6.72D-14 1.00D-09 XBig12= 3.48D-14 2.59D-08. 1 vectors produced by pass 8 Test12= 6.72D-14 1.00D-09 XBig12= 5.65D-17 1.17D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 880 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 345.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 393.224 44.816 313.663 14.027 16.747 328.187 413.034 49.054 346.301 26.176 21.652 378.782 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT62670.800S 2022-03-23T11:44:42.000 -89.10849 -19.17845 -19.17676 -19.17637 -19.14889 -19.14870 -19.12547 -19.12424 -14.43243 -14.37673 -14.37399 -14.36263 -14.33095 -14.32628 -10.34407 -10.32415 -10.31003 -10.29536 -10.29354 -10.26709 -10.22912 -10.22104 -10.21912 -10.21831 -10.21355 -10.21090 -10.18333 -10.16282 -8.16831 -6.13136 -6.13054 -6.12984 -1.15985 -1.12191 -1.10329 -1.09736 -1.09177 -1.08849 -1.04492 -1.03505 -1.02525 -0.96168 -0.93701 -0.90769 -0.87209 -0.84221 -0.80870 -0.78487 -0.74727 -0.73917 -0.72724 -0.70618 -0.69499 -0.67597 -0.65656 -0.63619 -0.63121 -0.59652 -0.58937 -0.58529 -0.57228 -0.56378 -0.54880 -0.53290 -0.52566 -0.51956 -0.50711 -0.50249 -0.50166 -0.49680 -0.49115 -0.48626 -0.48195 -0.47927 -0.47689 -0.47100 -0.46253 -0.45529 -0.44107 -0.43881 -0.43488 -0.42157 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1.69855 1.70483 1.70695 1.71563 1.72134 1.73289 1.74068 1.74481 1.74896 1.76208 1.76773 1.77420 1.78707 1.79144 1.80163 1.80597 1.81008 1.82691 1.83206 1.83334 1.85328 1.85902 1.86522 1.88680 1.89540 1.91424 1.92473 1.93056 1.93614 1.93789 1.95422 1.95934 1.96805 1.99107 1.99234 2.00852 2.01386 2.02554 2.03088 2.04847 2.05756 2.06652 2.08084 2.08305 2.09223 2.10556 2.10753 2.11583 2.12386 2.12680 2.13567 2.14481 2.15065 2.16561 2.17623 2.18581 2.19414 2.19773 2.21986 2.23109 2.23609 2.24749 2.25352 2.28926 2.30442 2.32362 2.33299 2.34018 2.35804 2.36383 2.39285 2.41758 2.43240 2.44627 2.45199 2.45939 2.46535 2.46766 2.47417 2.47770 2.49408 2.51327 2.51642 2.52205 2.52950 2.53342 2.54398 2.54482 2.54870 2.55289 2.56047 2.56947 2.58136 2.59441 2.61967 2.63037 2.63754 2.64914 2.65629 2.66295 2.66692 2.66800 2.67111 2.68313 2.68432 2.69291 2.71049 2.74459 2.75168 2.75706 2.76034 2.76196 2.77725 2.77958 2.79173 2.80442 2.80852 2.81554 2.82891 2.83090 2.83869 2.84632 2.85117 2.85480 2.85713 2.86288 2.87148 2.87984 2.88985 2.89887 2.90474 2.91568 2.92350 2.92517 2.93905 2.94848 2.96329 2.97735 2.98767 3.00298 3.01556 3.02302 3.03199 3.04129 3.04452 3.04785 3.06122 3.06775 3.07420 3.10432 3.12098 3.12373 3.13712 3.14469 3.16199 3.16526 3.20610 3.21893 3.22331 3.23795 3.24293 3.27182 3.29330 3.30393 3.34345 3.34748 3.37293 3.37932 3.38262 3.39803 3.41674 3.42884 3.47517 3.49352 3.52425 3.55020 3.57660 3.59706 3.60816 3.61733 3.68463 3.69527 3.70837 3.71754 3.73236 3.75520 3.77920 3.79178 3.79873 3.80363 3.81832 3.82148 3.82291 3.85526 3.87002 3.89382 3.90399 3.93609 3.94896 3.96579 3.98070 3.99193 4.01437 4.02812 4.07093 4.07524 4.09148 4.14453 4.18864 4.23033 4.26115 4.29277 4.34124 4.37873 4.43166 4.57671 4.60542 4.68635 4.74720 4.96149 4.96189 4.99860 5.02278 5.03532 5.04663 5.07522 5.09463 5.10780 5.10988 5.12138 5.17110 5.21336 5.27152 5.30381 5.31581 5.33866 5.36160 5.36292 5.39643 5.43063 5.69458 5.76695 5.83256 5.83752 5.93460 8.21630 17.37543 17.44788 17.57609 23.70359 23.72710 23.84149 23.86665 23.88721 23.90242 23.91752 23.93057 23.94067 23.94329 23.96064 23.97976 24.07446 24.10052 35.48538 35.53649 35.55257 35.60152 35.69084 35.73166 49.88104 49.91328 49.92723 49.94684 49.97607 50.02170 50.05304 189.33083 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 S O O O O O O O N N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.682211 -0.182528 -0.248723 -0.076356 -0.332616 -0.312833 -0.219721 -0.217775 0.260560 -0.509121 -0.089042 -0.431209 -0.191639 -0.185982 -0.544614 0.202162 -0.474979 -0.280510 -0.032328 0.267529 0.094600 -0.083227 -0.598051 0.459002 0.413209 -0.693851 -0.244846 -0.253944 0.181713 0.478646 0.199793 0.201610 0.206233 0.190590 0.188190 0.158786 0.168955 0.157421 0.172195 0.207822 0.184561 0.181891 0.179239 0.178379 0.184671 0.403925 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 S O O O O O O O N N N N N N C C C C C C C C C C C C C C 0.682211 -0.182528 -0.248723 -0.076356 -0.332616 -0.312833 -0.219721 -0.217775 0.260560 -0.030474 -0.089042 -0.027284 -0.191639 -0.185982 -0.544614 0.202162 -0.293266 0.327127 -0.032328 0.267529 0.473380 -0.083227 -0.112888 0.459002 0.413209 -0.521655 0.329428 0.288345 -0.00000 1.88623170e+00 1.87952205e+00 -1.25442960e+00 3.93223695e+02 4.48159169e+01 3.13662823e+02 1.40270404e+01 1.67469463e+01 3.28187439e+02 -10.3582 -5.5543 -0.0010 -0.0003 0.0012 9.4377 12.8834 21.5108 36.4797 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.7874 20.6716 35.8012 42.1974 59.9710 71.9074 78.5699 84.9681 89.5742 96.5100 103.0696 127.3532 129.4145 153.9017 167.2759 179.1889 186.0471 191.4274 201.1833 208.7773 214.5142 230.4059 244.0607 257.2386 259.0009 262.5141 266.9707 286.1441 307.4366 333.1680 335.7401 344.2845 360.0488 377.2074 400.7528 427.7406 468.3581 488.0875 517.5013 566.9392 581.7204 591.3645 616.7132 629.3980 653.5534 659.3660 682.4757 696.2515 703.2413 709.2620 722.0146 755.0312 774.8125 786.9991 788.8896 829.9236 830.6587 848.6631 874.0207 880.3468 900.5640 924.9884 990.1282 1009.6769 1010.3100 1020.9493 1024.2274 1055.6283 1077.1407 1092.0067 1118.5079 1132.6915 1144.7811 1147.3557 1169.4261 1171.5289 1171.8218 1185.0132 1203.9512 1212.8042 1220.0764 1233.5034 1257.8253 1286.5031 1301.0186 1302.1280 1328.2874 1372.2391 1384.0205 1385.2880 1404.4430 1416.5909 1424.3486 1432.5178 1439.4459 1468.0845 1471.1230 1473.4594 1477.5024 1478.1834 1479.2152 1483.2947 1483.3706 1484.7825 1493.0452 1494.5759 1504.6669 1511.6045 1524.6057 1558.5634 1588.1314 1625.9408 1706.4977 1720.5499 3032.8417 3048.4218 3054.1856 3057.3394 3077.2276 3093.2076 3103.0302 3116.3798 3127.5878 3141.0526 3155.1595 3158.6432 3161.6951 3178.4043 3218.1063 3233.5479 3258.3230 3581.0249 4.5076 6.4367 5.2647 5.4323 5.0364 5.5076 4.2117 2.4945 4.2187 5.9849 8.4367 3.1423 3.2228 4.7808 4.9890 3.4271 1.8084 1.5051 2.2717 2.1774 3.7050 2.9427 6.8264 2.3835 2.2425 2.7852 5.3038 2.3034 8.9290 5.1372 5.9933 6.8182 5.5210 5.6373 3.9425 8.6987 7.1307 10.4109 7.0807 5.7495 6.9309 1.1553 7.1570 5.9560 6.6555 5.8517 1.5786 2.3097 6.0628 7.0829 5.8127 9.5761 5.7361 3.8901 4.2564 2.4174 1.1273 8.4785 4.8195 3.0883 1.4229 6.9859 7.6371 8.7959 3.5012 6.9672 2.6587 4.7470 2.3189 5.0581 3.0670 2.1704 3.9613 1.3842 1.2655 1.5377 1.2614 1.9216 1.7577 1.8494 1.6177 4.6859 3.0731 8.1082 3.9895 1.0979 8.7044 2.8792 2.2415 2.3175 2.0601 3.5994 1.9054 2.7196 2.3975 1.3074 1.0369 1.4189 1.0738 1.3502 1.0980 1.0605 1.0968 1.0492 1.2228 1.2172 1.1002 2.0225 2.1564 5.8211 9.6759 6.2276 7.0562 11.8861 1.0351 1.0296 1.0303 1.0577 1.0313 1.1061 1.1013 1.1085 1.1086 1.1063 1.1066 1.1073 1.1080 1.1065 1.0801 1.0948 1.0990 1.0779 0.0004 0.0016 0.0040 0.0057 0.0107 0.0168 0.0153 0.0106 0.0199 0.0328 0.0528 0.0300 0.0318 0.0667 0.0822 0.0648 0.0369 0.0325 0.0542 0.0559 0.1005 0.0920 0.2396 0.0929 0.0886 0.1131 0.2227 0.1111 0.4972 0.3360 0.3980 0.4762 0.4217 0.4726 0.3731 0.9377 0.9216 1.4613 1.1172 1.0888 1.3819 0.2380 1.6038 1.3901 1.6749 1.4989 0.4332 0.6597 1.7666 2.0993 1.7853 3.2164 2.0289 1.4196 1.5607 0.9810 0.4583 3.5978 2.1692 1.4102 0.6799 3.5217 4.4112 5.2832 2.1056 4.2787 1.6433 3.1166 1.5851 3.5538 2.2607 1.6407 3.0587 1.0736 1.0196 1.2434 1.0205 1.5898 1.5011 1.6027 1.4188 4.2007 2.8646 7.9068 3.9787 1.0968 9.0484 3.1943 2.5298 2.6203 2.3941 4.2557 2.2775 3.2881 2.9269 1.6602 1.3222 1.8150 1.3811 1.7382 1.4155 1.3747 1.4220 1.3628 1.6060 1.6020 1.4676 2.7228 2.9532 8.3312 14.3785 9.7001 12.1069 20.7311 5.6096 5.6371 5.6627 5.8249 5.7539 6.2356 6.2478 6.3427 6.3892 6.4312 6.4907 6.5088 6.5259 6.5860 6.5903 6.7445 6.8747 8.1438 0.2018 0.0446 0.3573 1.0245 0.2032 4.8070 1.1922 4.8351 5.8510 2.0067 4.9275 0.2115 0.8087 1.4122 1.0304 1.4571 1.2363 0.4738 10.0475 7.6050 11.3751 14.6744 26.2799 1.3161 0.4761 1.0708 4.0374 13.8917 12.9382 5.9591 4.3207 2.2350 4.7840 7.1750 8.3421 5.1822 39.9729 196.7467 12.5893 116.9763 55.9009 241.5844 83.9119 9.6395 23.5667 5.0036 54.8878 51.7136 40.7917 23.7505 18.4809 54.8489 41.3002 14.7858 25.8113 102.9464 0.5375 36.8143 99.8722 8.3758 14.6865 13.6725 97.0730 19.2251 29.7543 76.3991 63.1127 264.7072 10.7852 397.9881 79.0967 13.8558 62.3566 3.2771 0.8104 6.8783 1.3979 445.0905 119.4362 431.3542 56.1050 836.1237 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1.952 3.524 11 0.605 1.947 3.395 12 0.611 1.926 2.986 13 0.612 1.924 2.955 14 0.619 1.898 2.623 15 0.624 1.883 2.466 16 0.629 1.868 2.337 17 0.632 1.859 2.267 18 0.634 1.852 2.214 19 0.638 1.838 2.122 20 0.642 1.827 2.054 21 0.644 1.819 2.005 22 0.652 1.795 1.876 23 0.659 1.773 1.773 24 0.667 1.751 1.680 25 0.668 1.748 1.668 26 0.670 1.741 1.645 27 0.672 1.734 1.616 28 0.684 1.699 1.497 29 0.697 1.660 1.376 30 0.715 1.609 1.245 31 0.717 1.604 1.232 32 0.723 1.587 1.192 33 0.735 1.555 1.122 34 0.748 1.519 1.050 35 0.767 1.468 0.960 36 0.789 1.410 0.866 37 0.826 1.320 0.742 38 0.844 1.276 0.689 39 0.873 1.211 0.616 40 0.923 1.103 0.510 41 0.938 1.071 0.482 42 0.949 1.050 0.465 43 0.976 0.997 0.422 0.439755e+28 27.643210 63.650844 0.786471e+12 11.895683 27.390822 0.100000e+01 0.000000 0.000000 0.331211e+09 8.520105 19.618267 0.168819e+08 7.227422 16.641755 64 octanol ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.7943 4.7773 -3.1884 7.4816 -158.5714 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1798.0589426 5.413E-9 3.29E-6 0.3453213 0.3729802 -1797.6859625 -1797.6850183 -1797.7737195 4.7701235,0.4867122,-5.2568357,7.0672844,-3.2318706,0.6529851 C01 [X(C14H18N6O7S1)] -1.6898568 1.477903 1.9037472 3.4740461 0.2198138 -0.1474276 0.0870411 2.8437301 0.1591699 -0.210085 0.2034128 3.2556032 -0.9896225 0.1538454 0.1058964 0.248068 -1.381146 -0.4928869 0.0686409 -0.3197075 -1.0172564 -0.8892919 -0.021495 -0.074727 -0.0849927 -1.0823055 0.5010603 -0.0058214 0.2358552 -1.3838938 -0.7010045 0.3295679 -0.0539264 0.3306608 -2.0091095 -0.8326242 -0.0658175 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Gaussian 16 23-Mar-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(C14H18N6O7S)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 396.2507999999998 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/2_grupo/sul #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction pyrazosulfuron_ethyl CONF64 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 32 16 16 16 16 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 760 A 732 A 732 1166 760 108 108 3068.8230351895 46 46 46 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 -0.0546357752 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 1.456188 0.000000 1.457954 2.517300 0.000000 4.754486 6.071577 4.749239 0.000000 3.228132 4.673806 3.023393 2.254986 0.000000 2.983656 3.083290 4.341158 5.541394 4.473492 0.000000 5.505000 6.619781 5.003220 5.962436 4.024694 6.331330 0.000000 8.000370 8.851297 8.305269 7.832269 6.640182 6.848048 4.674084 0.000000 2.778311 2.999841 3.769452 4.491410 4.317931 3.450956 7.736702 9.485305 0.000000 1.673228 2.562045 2.482432 4.790710 2.966350 2.295781 4.417664 6.372557 3.809386 0.000000 3.941386 4.338279 4.772749 4.118708 4.632992 4.284037 8.387338 9.904992 1.347623 4.792044 0.000000 3.905393 4.515976 4.778946 5.469455 4.046454 2.270657 4.647677 4.603768 5.181324 2.338949 5.855607 0.000000 4.146489 5.146696 4.275126 5.227002 3.287716 4.151842 2.307352 4.047831 6.150604 2.646192 6.844339 2.340839 0.000000 5.858158 6.634636 6.374811 6.357037 5.000256 4.544423 4.065294 2.309431 7.284732 4.210553 7.801691 2.294427 2.380624 0.000000 1.784812 2.627169 2.658072 3.671343 3.039640 3.104801 6.407623 8.464177 1.355815 2.732016 2.227988 4.348386 4.945479 6.321794 0.000000 2.875320 3.973142 3.341034 2.319235 2.381684 3.847353 6.258385 8.218667 2.220897 3.388860 2.259218 4.607568 4.972161 6.253694 1.399145 0.000000 3.967038 4.770935 4.565378 2.815371 3.682440 4.465874 7.608943 9.197984 2.142307 4.586644 1.328275 5.550520 6.237525 7.239507 2.207927 1.406305 0.000000 3.321447 2.837675 4.424073 5.953695 5.596757 3.736819 8.673330 10.328229 1.465127 4.442248 2.418269 5.808023 6.994382 8.051174 2.561863 3.664561 3.524974 0.000000 3.444013 4.800452 3.488659 1.338533 1.216414 4.486264 5.217187 7.392162 3.655673 3.504677 3.675977 4.507960 4.279488 5.678234 2.585257 1.468082 2.576938 5.064123 0.000000 2.681537 3.192197 3.786490 5.125370 3.688973 1.222323 5.114100 5.934966 3.947998 1.385791 4.792731 1.380716 2.938105 3.636408 3.172423 3.740320 4.678580 4.486633 3.995788 0.000000 5.743771 7.147105 5.522399 1.460458 2.690996 6.524653 5.549761 7.433630 5.892180 5.531170 5.577411 5.974366 5.278344 6.348015 4.949223 3.680208 4.273113 7.343769 2.385110 5.909862 0.000000 4.549030 5.374044 5.052400 5.551220 3.944381 3.602785 3.497034 3.491789 6.163445 2.901401 6.791331 1.394463 1.330065 1.330997 5.131503 5.180104 6.272358 6.931432 4.681203 2.526105 5.718307 0.000000 7.079856 8.437084 6.906387 2.391274 4.164533 7.690985 6.923654 8.400923 6.803061 6.938132 6.220085 7.228246 6.690072 7.500173 6.060554 4.692192 4.895542 8.267049 3.641568 7.197338 1.510729 7.012741 0.000000 5.290671 6.345079 5.150185 5.787680 3.930018 5.483660 1.335021 3.573914 7.348060 3.910789 7.974785 3.549268 1.339735 2.730276 6.087982 5.958800 7.242458 8.257250 5.022309 4.274613 5.501303 2.270027 6.856276 0.000000 6.697783 7.583852 6.969950 6.813825 5.426627 5.776663 3.580025 1.338178 8.306913 5.082791 8.798701 3.509342 2.709743 1.337379 7.235020 7.049534 8.110050 9.156067 6.242512 4.768760 6.523745 2.256870 7.641212 2.355197 0.000000 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3.413646 2.567123 4.607979 2.520107 3.175633 3.396301 5.792263 4.570051 1.034155 5.435370 2.473851 1.826696 3.814839 3.342214 3.684705 5.006339 5.352084 3.374021 2.066588 5.093385 2.492472 6.562879 2.981395 4.463200 4.198568 2.897693 6.492834 5.821211 0.000000 4.368998 3.917083 5.428561 6.396147 6.368952 4.492343 9.637166 11.100965 2.054843 5.435593 2.417826 6.613664 7.922662 8.836810 3.365758 4.223428 3.714768 1.087096 5.682401 5.352390 7.835204 7.781266 8.601607 9.186514 9.973565 10.200856 8.853790 11.184224 4.493353 6.335935 0.000000 3.285396 2.602354 4.153488 6.396781 5.858989 4.386128 8.781078 10.851048 2.105676 4.670973 3.138359 6.352347 7.286184 8.583412 2.914398 4.115726 4.143644 1.088314 5.437360 4.981675 7.746919 7.386270 8.729657 8.506198 9.624887 9.659732 7.826630 11.119179 5.114306 5.534842 1.784155 0.000000 3.300711 2.583001 4.604977 6.369951 5.783293 3.029456 8.501905 9.823743 2.100670 4.114688 3.120491 5.232327 6.656528 7.519254 2.902756 4.090316 4.116435 1.088394 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0.000000 9.600519 10.336956 10.077552 9.284237 8.353434 7.965367 6.693630 2.019592 10.801342 7.956333 11.127976 5.881629 5.891523 3.747469 9.925580 9.669258 10.481915 11.573033 8.953592 7.261659 8.917739 5.072596 9.700499 5.572162 3.248753 4.353768 7.961816 1.088506 10.750704 7.525392 12.249664 12.205156 10.982951 7.838496 9.364030 10.756412 9.661610 9.455840 4.497692 8.171588 8.148728 8.715064 1.788376 1.788370 0.000000 4.684454 5.138826 5.686556 6.014060 4.862146 2.425847 5.503175 4.603701 5.575852 3.229313 6.148814 1.013799 3.225209 2.398921 4.933263 5.166960 5.920531 6.112266 5.172648 2.014134 6.542098 2.043351 7.677735 4.311639 3.731215 4.578015 5.813822 4.480373 6.543424 3.475979 6.811700 6.770260 5.443888 5.846564 7.040038 8.420422 8.251280 7.449425 5.637226 5.583305 5.570812 6.898986 4.142566 4.132015 5.554013 0.000000 C14H18N6O7S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 396.2507999999998 AuxInfo=1/0/N:15;16;17;18;19;20;21;22;23;24;25;26;27;28;9;10;11;12;13;14;2;3;4;5;6;7;8;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9959,-1.4101,1.0746;-2.605,-2.7304,.9954;-1.9114,-.7346,2.3639;-1.5384,3.0675,-.4576;-.5595,1.4672,.7937;-.9077,-2.329,-1.5472;2.9193,.5469,2.5963;5.5704,-.1373,-1.1919;-3.8894,-.7398,-.8449;-.4156,-1.4839,.5299;-4.3165,.2643,-1.6358;1.2091,-1.6112,-1.1479;2.0455,-.5384,.7572;3.3862,-.8874,-1.1788;-2.8209,-.3544,-.1047;-2.5377,.9747,-.4377;-3.513,1.2951,-1.3988;-4.5792,-2.0303,-.9189;-1.4469,1.8303,.0452;-.099,-1.8417,-.771;-.4941,4.0136,-.0739;2.2584,-.9823,-.4784;-.8011,5.3214,-.7652;3.0735,.0776,1.356;4.3994,-.2732,-.5585;4.3047,.2439,.7328;1.6384,.3684,3.2506;5.7007,-.6667,-2.5301;-3.6485,2.2301,-1.9198;.2755,-.8989,1.0295;-5.3792,-1.9074,-1.6447;-4.9912,-2.2931,.0535;-3.885,-2.8016,-1.247;.4697,3.601,-.3803;-.5035,4.1097,1.014;-1.7743,5.7098,-.4541;-.0363,6.0565,-.5;-.7999,5.2,-1.8515;5.1339,.7374,1.2176;.8534,.8903,2.704;1.3994,-.6926,3.342;1.7684,.8073,4.238;5.5334,-1.7451,-2.5361;5.0004,-.1765,-3.2085;6.7257,-.4427,-2.82;1.4176,-1.9076,-2.0947; 0.2269540 0.1155680 0.1007664 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= 732 RedAO= T EigKep= 1.24D-06 NBF= 732 NBsUse= 730 1.00D-06 EigRej= 9.50D-07 NBFU= 730 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= 742 742 742 742 742 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1798.05894264797 -1798.05894265 1 1.792198271723e+03 -1.035784786046e+04 3.698813865388e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323451331 LenY= 11322872971 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. PT494.900S 2022-03-23T11:45:45.000 -89.10849 -19.17845 -19.17676 -19.17637 -19.14889 -19.14870 -19.12547 -19.12424 -14.43243 -14.37673 -14.37399 -14.36263 -14.33095 -14.32628 -10.34407 -10.32415 -10.31003 -10.29536 -10.29354 -10.26709 -10.22912 -10.22104 -10.21912 -10.21831 -10.21355 -10.21090 -10.18333 -10.16282 -8.16831 -6.13136 -6.13054 -6.12984 -1.15985 -1.12191 -1.10329 -1.09736 -1.09177 -1.08849 -1.04492 -1.03505 -1.02525 -0.96168 -0.93701 -0.90769 -0.87209 -0.84221 -0.80871 -0.78487 -0.74727 -0.73917 -0.72724 -0.70618 -0.69499 -0.67597 -0.65656 -0.63619 -0.63121 -0.59652 -0.58937 -0.58529 -0.57228 -0.56378 -0.54880 -0.53290 -0.52566 -0.51956 -0.50711 -0.50249 -0.50166 -0.49680 -0.49115 -0.48626 -0.48195 -0.47927 -0.47689 -0.47100 -0.46253 -0.45529 -0.44107 -0.43881 -0.43488 -0.42157 -0.41498 -0.40985 -0.40875 -0.39397 -0.38706 -0.37638 -0.37547 -0.37002 -0.36750 -0.36587 -0.36294 -0.36160 -0.35902 -0.34698 -0.34049 -0.33285 -0.32196 -0.31731 -0.31152 -0.30577 -0.29809 -0.29475 -0.29290 -0.28833 -0.28336 -0.24912 -0.07020 -0.04452 -0.02658 -0.01901 -0.00252 0.00778 0.01105 0.01423 0.01709 0.02448 0.02659 0.02988 0.03257 0.03571 0.03698 0.04161 0.04300 0.04486 0.04692 0.05227 0.05560 0.05637 0.05980 0.06466 0.06575 0.06887 0.07392 0.07672 0.07797 0.07996 0.08405 0.08536 0.08716 0.09071 0.09450 0.09930 0.10032 0.10326 0.10875 0.11205 0.11704 0.11936 0.12065 0.12593 0.12929 0.13351 0.13737 0.13936 0.13979 0.14324 0.14558 0.14652 0.14842 0.15113 0.15350 0.15699 0.15754 0.16127 0.16466 0.16669 0.16813 0.17009 0.17594 0.17876 0.18179 0.18319 0.18678 0.18975 0.19341 0.19565 0.19854 0.20040 0.20312 0.20549 0.20663 0.21081 0.21354 0.21465 0.21685 0.22040 0.22175 0.22694 0.22989 0.23280 0.23575 0.23751 0.24034 0.24149 0.24309 0.24808 0.24980 0.25146 0.25410 0.25454 0.26045 0.26267 0.26470 0.26858 0.26949 0.27423 0.27636 0.27763 0.28035 0.28543 0.28703 0.28932 0.29123 0.29422 0.29569 0.29722 0.30291 0.30584 0.30704 0.30909 0.31131 0.31490 0.32109 0.32368 0.32693 0.32795 0.33364 0.33527 0.33805 0.34204 0.34300 0.34871 0.35161 0.35310 0.35549 0.35949 0.36363 0.36590 0.36947 0.37249 0.37629 0.38237 0.38591 0.38986 0.39135 0.39558 0.39921 0.40339 0.40932 0.41071 0.41444 0.41689 0.42519 0.43103 0.43252 0.43912 0.44069 0.44424 0.44842 0.45235 0.45431 0.46138 0.46775 0.46942 0.47671 0.48047 0.48452 0.48973 0.49364 0.50298 0.51303 0.51760 0.52070 0.52594 0.53078 0.53750 0.54197 0.54691 0.54851 0.56458 0.57000 0.57202 0.57375 0.58182 0.58414 0.59330 0.60108 0.60550 0.60870 0.61386 0.62046 0.62478 0.63126 0.63337 0.63791 0.65267 0.65474 0.65883 0.66284 0.66530 0.67402 0.67909 0.68331 0.68797 0.69149 0.69607 0.70557 0.70836 0.72422 0.72738 0.73175 0.73540 0.73833 0.73919 0.74452 0.75114 0.75764 0.76092 0.76654 0.76871 0.77646 0.78726 0.79207 0.79655 0.80068 0.80807 0.81968 0.83282 0.84463 0.84811 0.85187 0.85912 0.87025 0.87784 0.88507 0.88738 0.90120 0.90343 0.91122 0.91721 0.91850 0.92875 0.93252 0.93971 0.94764 0.95127 0.96050 0.96132 0.96670 0.97670 0.97813 0.99036 0.99409 1.00410 1.00559 1.01104 1.01288 1.02029 1.02699 1.03468 1.03958 1.04306 1.05367 1.05670 1.05920 1.06893 1.07704 1.08332 1.08750 1.09579 1.11269 1.11707 1.12130 1.13486 1.14209 1.14768 1.15270 1.15806 1.16765 1.17636 1.18081 1.18357 1.19087 1.19513 1.20308 1.20621 1.21078 1.21649 1.22312 1.23069 1.23671 1.23919 1.24874 1.25475 1.26851 1.27178 1.27947 1.28757 1.29006 1.29552 1.29964 1.30900 1.32073 1.32765 1.33195 1.34259 1.34420 1.35814 1.36638 1.37324 1.38200 1.39361 1.40366 1.41417 1.43182 1.44587 1.45059 1.45781 1.46101 1.47005 1.48409 1.49792 1.50698 1.51893 1.53406 1.53919 1.54267 1.54881 1.55173 1.55222 1.55872 1.56600 1.57163 1.57533 1.58879 1.59601 1.60513 1.61112 1.62116 1.62658 1.62750 1.63773 1.64529 1.64800 1.65925 1.66123 1.66416 1.67148 1.67440 1.68045 1.68930 1.69855 1.70483 1.70695 1.71563 1.72134 1.73289 1.74068 1.74481 1.74896 1.76208 1.76773 1.77420 1.78707 1.79144 1.80163 1.80597 1.81008 1.82691 1.83206 1.83334 1.85328 1.85902 1.86522 1.88680 1.89540 1.91424 1.92473 1.93056 1.93614 1.93789 1.95422 1.95934 1.96805 1.99107 1.99234 2.00852 2.01386 2.02554 2.03088 2.04847 2.05756 2.06652 2.08084 2.08305 2.09223 2.10556 2.10753 2.11583 2.12386 2.12680 2.13567 2.14481 2.15065 2.16561 2.17623 2.18581 2.19414 2.19773 2.21986 2.23109 2.23609 2.24749 2.25352 2.28926 2.30442 2.32362 2.33299 2.34018 2.35804 2.36383 2.39285 2.41758 2.43240 2.44627 2.45199 2.45939 2.46535 2.46766 2.47417 2.47770 2.49408 2.51327 2.51642 2.52205 2.52950 2.53342 2.54398 2.54482 2.54870 2.55289 2.56047 2.56947 2.58136 2.59441 2.61967 2.63037 2.63754 2.64914 2.65629 2.66295 2.66692 2.66800 2.67111 2.68313 2.68432 2.69291 2.71049 2.74459 2.75168 2.75706 2.76034 2.76196 2.77725 2.77958 2.79173 2.80442 2.80852 2.81554 2.82891 2.83090 2.83869 2.84632 2.85117 2.85480 2.85713 2.86288 2.87148 2.87984 2.88985 2.89887 2.90474 2.91568 2.92350 2.92517 2.93905 2.94848 2.96329 2.97735 2.98767 3.00298 3.01556 3.02302 3.03199 3.04129 3.04452 3.04785 3.06122 3.06775 3.07420 3.10432 3.12098 3.12373 3.13712 3.14469 3.16199 3.16526 3.20610 3.21893 3.22331 3.23795 3.24293 3.27182 3.29330 3.30393 3.34345 3.34748 3.37293 3.37932 3.38262 3.39803 3.41674 3.42884 3.47517 3.49352 3.52425 3.55020 3.57660 3.59706 3.60816 3.61733 3.68463 3.69527 3.70837 3.71754 3.73236 3.75520 3.77920 3.79178 3.79873 3.80363 3.81832 3.82148 3.82291 3.85526 3.87002 3.89382 3.90399 3.93609 3.94896 3.96579 3.98070 3.99193 4.01437 4.02812 4.07093 4.07524 4.09148 4.14453 4.18864 4.23033 4.26115 4.29277 4.34124 4.37873 4.43166 4.57671 4.60542 4.68635 4.74720 4.96149 4.96189 4.99860 5.02278 5.03532 5.04663 5.07522 5.09463 5.10780 5.10988 5.12138 5.17110 5.21336 5.27152 5.30381 5.31581 5.33866 5.36160 5.36292 5.39643 5.43063 5.69458 5.76695 5.83256 5.83752 5.93460 8.21630 17.37543 17.44788 17.57609 23.70359 23.72710 23.84149 23.86665 23.88721 23.90242 23.91752 23.93057 23.94067 23.94329 23.96064 23.97976 24.07446 24.10052 35.48538 35.53649 35.55257 35.60152 35.69084 35.73166 49.88104 49.91328 49.92723 49.94684 49.97607 50.02170 50.05304 189.33083 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 S O O O O O O O N N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.682211 -0.182528 -0.248723 -0.076356 -0.332616 -0.312833 -0.219721 -0.217775 0.260560 -0.509120 -0.089042 -0.431209 -0.191639 -0.185982 -0.544614 0.202162 -0.474979 -0.280510 -0.032328 0.267529 0.094600 -0.083227 -0.598051 0.459002 0.413209 -0.693851 -0.244846 -0.253944 0.181713 0.478646 0.199793 0.201610 0.206233 0.190590 0.188190 0.158786 0.168955 0.157421 0.172195 0.207822 0.184561 0.181891 0.179239 0.178379 0.184671 0.403925 -0.00000 4.7943 4.7773 -3.1884 7.4816 -158.5714 -161.5285 -169.9010 -7.7604 -7.3114 2.7578 4.7622 1.8051 -6.5674 -7.7604 -7.3114 2.7578 47.8157 116.7002 -0.3101 9.4816 -48.8250 -66.3296 77.2434 9.3655 -11.4805 -0.0146 -8619.9997 -3594.2625 -2063.5727 123.5711 -463.6966 -75.6479 23.2037 -120.2475 35.0107 -2088.2086 -1772.4058 -1008.2850 126.3287 26.4140 -60.1720 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS APULGAR 2022-03-23T00:00:00.000 0 Wavefunction pyrazosulfuron_ethyl CONF64 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1798.0589426 RMSD=1.039e-09 Dipole=-1.6898571,1.4779031,1.9037471 Quadrupole=4.7701211,0.4867131,-5.2568342,7.0672858,-3.231872,0.6529855 PG=C01 [X(C14H18N6O7S1)] 0 1.860288855 -1.10476413 -1.5961171926 0 2.3293685804 -2.4181571314 -2.0149811498 0 1.8538322825 -0.0056681595 -2.5540198827 0 1.8578512754 2.5427931082 1.4535483998 0 0.7266998386 1.6049437195 -0.2569771708 0 0.6670274445 -2.7939330829 0.5544725288 0 -2.8173516684 1.7426047216 -2.1593194496 0 -5.5480377279 0.0052097857 1.2129009338 0 3.80102476 -1.3603624553 0.3754880813 0 0.2774311768 -1.2137331754 -1.0647223554 0 4.3246072045 -0.7555136876 1.4599722473 0 -1.3619722507 -1.7757519599 0.5060015319 0 -2.0714344047 -0.0123416619 -0.8602256316 0 -3.4528470987 -0.9009857713 0.8629631383 0 2.7825155826 -0.6311473364 -0.1432791398 0 2.6359845113 0.5099474051 0.6529861042 0 3.6332501248 0.3652385259 1.6339120673 0 4.3535271841 -2.6521380706 -0.0400293152 0 1.6422559214 1.5850367565 0.5436620625 0 -0.0823230612 -1.9827193064 0.0305652522 0 0.9191860952 3.6615617802 1.4677642675 0 -2.3365712642 -0.8479971726 0.1400012952 0 1.3552531002 4.5957120208 2.5720796651 0 -3.0266931649 0.8759666537 -1.1656421928 0 -4.3935167775 -0.0081843001 0.5364222057 0 -4.2379669309 0.9270737531 -0.4858413765 0 -1.5577206962 1.6863814706 -2.874020404 0 -5.7404736197 -0.9548171205 2.2755435788 0 3.8612921497 1.0317956941 2.4509756203 0 -0.3465080709 -0.423059434 -1.2992665806 0 5.1574332655 -2.8782130451 0.6559618614 0 4.7421160418 -2.5864957567 -1.0544830951 0 3.5814115364 -3.4175215411 0.0112358907 0 -0.0838869654 3.2633635234 1.6359871558 0 0.9450766676 4.1413838177 0.4870679871 0 2.3652243546 4.972190212 2.3905992609 0 0.671980962 5.4485508509 2.6124364249 0 1.3348805154 4.0921930091 3.5420505832 0 -5.0088867454 1.6411686472 -0.7350619015 0 -0.7264191143 1.8965194379 -2.2015625061 0 -1.4289573051 0.711433284 -3.3473395578 0 -1.6357005891 2.461804787 -3.6337054887 0 -5.6854059465 -1.9739339674 1.8891810724 0 -4.9975185067 -0.813151829 3.0622878095 0 -6.7386180863 -0.7504488294 2.6586714025 0 -1.605740137 -2.3710208209 1.289596358 Gaussian 16 23-Mar-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(C14H18N6O7S)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 396.2507999999998 AuxInfo=1/0/N:15;16;17;18;19;20;21;22;23;24;25;26;27;28;9;10;11;12;13;14;2;3;4;5;6;7;8;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8603,-1.1048,-1.5961;2.3294,-2.4182,-2.015;1.8538,-.0057,-2.554;1.8579,2.5428,1.4535;.7267,1.6049,-.257;.667,-2.7939,.5545;-2.8174,1.7426,-2.1593;-5.548,.0052,1.2129;3.801,-1.3604,.3755;.2774,-1.2137,-1.0647;4.3246,-.7555,1.46;-1.362,-1.7758,.506;-2.0714,-.0123,-.8602;-3.4528,-.901,.863;2.7825,-.6311,-.1433;2.636,.5099,.653;3.6332,.3652,1.6339;4.3535,-2.6521,-.04;1.6423,1.585,.5437;-.0823,-1.9827,.0306;.9192,3.6616,1.4678;-2.3366,-.848,.14;1.3553,4.5957,2.5721;-3.0267,.876,-1.1656;-4.3935,-.0082,.5364;-4.238,.9271,-.4858;-1.5577,1.6864,-2.874;-5.7405,-.9548,2.2755;3.8613,1.0318,2.451;-.3465,-.4231,-1.2993;5.1574,-2.8782,.656;4.7421,-2.5865,-1.0545;3.5814,-3.4175,.0112;-.0839,3.2634,1.636;.9451,4.1414,.4871;2.3652,4.9722,2.3906;.672,5.4486,2.6124;1.3349,4.0922,3.5421;-5.0089,1.6412,-.7351;-.7264,1.8965,-2.2016;-1.429,.7114,-3.3473;-1.6357,2.4618,-3.6337;-5.6854,-1.9739,1.8892;-4.9975,-.8132,3.0623;-6.7386,-.7504,2.6587;-1.6057,-2.371,1.2896; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/2_grupo/sul #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum pyrazosulfuron_ethyl CONF64 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 32 16 16 16 16 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 760 A 732 A 732 1166 760 108 108 3068.8230351895 46 46 46 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 -0.0546357752 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 1.456188 0.000000 1.457954 2.517300 0.000000 4.754486 6.071577 4.749239 0.000000 3.228132 4.673806 3.023393 2.254986 0.000000 2.983656 3.083290 4.341158 5.541394 4.473492 0.000000 5.505000 6.619781 5.003220 5.962436 4.024694 6.331330 0.000000 8.000370 8.851297 8.305269 7.832269 6.640182 6.848048 4.674084 0.000000 2.778311 2.999841 3.769452 4.491410 4.317931 3.450956 7.736702 9.485305 0.000000 1.673228 2.562045 2.482432 4.790710 2.966350 2.295781 4.417664 6.372557 3.809386 0.000000 3.941386 4.338279 4.772749 4.118708 4.632992 4.284037 8.387338 9.904992 1.347623 4.792044 0.000000 3.905393 4.515976 4.778946 5.469455 4.046454 2.270657 4.647677 4.603768 5.181324 2.338949 5.855607 0.000000 4.146489 5.146696 4.275126 5.227002 3.287716 4.151842 2.307352 4.047831 6.150604 2.646192 6.844339 2.340839 0.000000 5.858158 6.634636 6.374811 6.357037 5.000256 4.544423 4.065294 2.309431 7.284732 4.210553 7.801691 2.294427 2.380624 0.000000 1.784812 2.627169 2.658072 3.671343 3.039640 3.104801 6.407623 8.464177 1.355815 2.732016 2.227988 4.348386 4.945479 6.321794 0.000000 2.875320 3.973142 3.341034 2.319235 2.381684 3.847353 6.258385 8.218667 2.220897 3.388860 2.259218 4.607568 4.972161 6.253694 1.399145 0.000000 3.967038 4.770935 4.565378 2.815371 3.682440 4.465874 7.608943 9.197984 2.142307 4.586644 1.328275 5.550520 6.237525 7.239507 2.207927 1.406305 0.000000 3.321447 2.837675 4.424073 5.953695 5.596757 3.736819 8.673330 10.328229 1.465127 4.442248 2.418269 5.808023 6.994382 8.051174 2.561863 3.664561 3.524974 0.000000 3.444013 4.800452 3.488659 1.338533 1.216414 4.486264 5.217187 7.392162 3.655673 3.504677 3.675977 4.507960 4.279488 5.678234 2.585257 1.468082 2.576938 5.064123 0.000000 2.681537 3.192197 3.786490 5.125370 3.688973 1.222323 5.114100 5.934966 3.947998 1.385791 4.792731 1.380716 2.938105 3.636408 3.172423 3.740320 4.678580 4.486633 3.995788 0.000000 5.743771 7.147105 5.522399 1.460458 2.690996 6.524653 5.549761 7.433630 5.892180 5.531170 5.577411 5.974366 5.278344 6.348015 4.949223 3.680208 4.273113 7.343769 2.385110 5.909862 0.000000 4.549030 5.374044 5.052400 5.551220 3.944381 3.602785 3.497034 3.491789 6.163445 2.901401 6.791331 1.394463 1.330065 1.330997 5.131503 5.180104 6.272358 6.931432 4.681203 2.526105 5.718307 0.000000 7.079856 8.437084 6.906387 2.391274 4.164533 7.690985 6.923654 8.400923 6.803061 6.938132 6.220085 7.228246 6.690072 7.500173 6.060554 4.692192 4.895542 8.267049 3.641568 7.197338 1.510729 7.012741 0.000000 5.290671 6.345079 5.150185 5.787680 3.930018 5.483660 1.335021 3.573914 7.348060 3.910789 7.974785 3.549268 1.339735 2.730276 6.087982 5.958800 7.242458 8.257250 5.022309 4.274613 5.501303 2.270027 6.856276 0.000000 6.697783 7.583852 6.969950 6.813825 5.426627 5.776663 3.580025 1.338178 8.306913 5.082791 8.798701 3.509342 2.709743 1.337379 7.235020 7.049534 8.110050 9.156067 6.242512 4.768760 6.523745 2.256870 7.641212 2.355197 0.000000 6.523021 7.527200 6.500568 6.597786 5.015955 6.243966 2.341745 2.334918 8.402359 5.030604 8.940636 4.069443 2.390926 2.403641 7.199484 6.980124 8.170990 9.317901 6.005815 5.099309 6.155504 2.675418 7.354855 1.389937 1.394248 0.000000 4.594161 5.717923 3.821535 5.579196 3.474784 6.064428 1.449355 5.954149 6.968365 3.879692 7.703773 4.842441 2.684200 4.924532 5.627214 5.604546 7.000932 7.861114 4.683020 4.906701 5.374709 4.014226 6.827124 2.394412 4.748096 3.669287 0.000000 8.531344 9.255934 9.049809 8.404968 7.402052 6.884802 5.957242 1.444954 9.737293 6.887641 10.100036 4.793380 4.917637 2.689148 8.865484 8.656979 9.487936 10.494362 7.997185 6.173425 8.143373 4.019764 9.013637 4.749540 2.394775 3.663917 7.140684 0.000000 4.994784 5.847541 5.491467 2.700324 4.181767 5.332565 8.146432 9.545795 3.167602 5.499690 2.095525 6.240812 6.873974 7.730075 3.264858 2.237514 1.078839 4.474234 2.977926 5.522480 4.066739 6.876608 4.358486 7.781295 8.537502 8.615907 7.625599 9.806697 0.000000 2.328689 3.413646 2.567123 4.607979 2.520107 3.175633 3.396301 5.792263 4.570051 1.034155 5.435370 2.473851 1.826696 3.814839 3.342214 3.684705 5.006339 5.352084 3.374021 2.066588 5.093385 2.492472 6.562879 2.981395 4.463200 4.198568 2.897693 6.492834 5.821211 0.000000 4.368998 3.917083 5.428561 6.396147 6.368952 4.492343 9.637166 11.100965 2.054843 5.435593 2.417826 6.613664 7.922662 8.836810 3.365758 4.223428 3.714768 1.087096 5.682401 5.352390 7.835204 7.781266 8.601607 9.186514 9.973565 10.200856 8.853790 11.184224 4.493353 6.335935 0.000000 3.285396 2.602354 4.153488 6.396781 5.858989 4.386128 8.781078 10.851048 2.105676 4.670973 3.138359 6.352347 7.286184 8.583412 2.914398 4.115726 4.143644 1.088314 5.437360 4.981675 7.746919 7.386270 8.729657 8.506198 9.624887 9.659732 7.826630 11.119179 5.114306 5.534842 1.784155 0.000000 3.300711 2.583001 4.604977 6.369951 5.783293 3.029456 8.501905 9.823743 2.100670 4.114688 3.120491 5.232327 6.656528 7.519254 2.902756 4.090316 4.116435 1.088394 5.391604 3.934715 7.702100 6.453027 8.702047 7.967818 8.689009 8.959089 7.796487 9.904017 5.082036 5.110066 1.786161 1.781459 0.000000 5.771209 7.171684 5.656632 2.079147 2.643997 6.198741 4.918220 6.375854 6.169298 5.241066 5.968013 5.320061 4.572928 5.411956 5.152598 3.993156 4.713411 7.582403 2.643771 5.486234 1.092253 4.920960 2.173142 4.712632 5.521320 5.216971 4.999923 7.085129 4.605273 4.719576 8.133317 8.046725 7.791563 0.000000 5.718334 7.155703 5.222269 2.079119 2.652324 6.941216 5.187810 7.732742 6.199847 5.615254 6.028878 6.351010 5.307351 6.701382 5.152725 4.009243 4.775018 7.618878 2.650315 6.226442 1.092092 5.981939 2.173001 5.400866 6.761799 6.175944 4.856742 8.594562 4.693696 5.068858 8.188236 7.877706 8.019584 1.774740 0.000000 7.285482 8.603933 7.034903 2.652822 4.586150 8.158916 7.615187 9.416878 6.798781 7.386730 6.124691 7.935895 7.422760 8.407010 6.163770 4.796272 4.837817 8.245707 3.925133 7.741512 2.158795 7.813236 1.093029 7.648443 8.597830 8.260691 7.341816 10.042161 4.215279 7.076533 8.510830 8.640135 8.804984 3.080207 2.516047 0.000000 7.878448 9.276046 7.605100 3.345555 4.796858 8.495515 6.977043 8.383155 7.820240 7.619921 7.291109 7.795164 7.029015 7.771195 7.000790 5.664500 5.963781 9.284962 4.488653 7.903089 2.136519 7.403434 1.093537 6.990178 7.729493 7.358714 7.016174 9.068417 5.450275 7.128432 9.658264 9.724930 9.687016 2.509947 2.510071 1.772908 0.000000 7.327018 8.617092 7.363685 2.652542 4.581365 7.535939 7.434192 8.336842 6.770476 7.105871 6.064139 7.136062 6.915940 7.418334 6.163379 4.782473 4.776367 8.211548 3.920542 7.158460 2.158914 7.032708 1.093065 7.178427 7.659075 7.569579 7.437811 8.782766 4.115730 6.830295 8.457421 8.794445 8.597056 2.516533 3.080144 1.778157 1.772942 0.000000 7.447626 8.483296 7.288182 7.263266 5.755591 7.317720 2.615650 2.600309 9.373209 6.017001 9.883136 5.149327 3.373187 3.381936 8.137541 7.851777 9.051329 10.323292 6.773181 6.163585 6.639012 3.755390 7.756854 2.167954 2.171570 1.079981 4.060509 4.042042 9.444694 5.130023 11.212217 10.632837 9.997026 5.701668 6.572241 8.674271 7.614077 8.033965 0.000000 4.008157 5.290471 3.224940 4.522826 2.444991 5.615850 2.097015 6.203517 6.143795 3.460317 6.778863 4.606561 2.692954 4.964953 4.789390 4.623504 6.005198 7.153207 3.639217 4.521697 4.391737 3.950681 5.865719 2.721382 4.957021 4.026722 1.089688 7.301736 6.590975 2.517720 8.098348 7.163665 7.189778 4.124063 3.880985 6.332927 6.143862 6.485293 4.533802 0.000000 4.145418 5.068977 3.452578 6.099632 3.872410 5.648441 2.098177 6.185577 6.745702 3.439240 7.639744 4.586809 2.668776 4.941930 5.459398 5.706746 7.110461 7.462509 5.033431 4.525718 6.115739 3.926466 7.607823 2.709176 4.938630 4.015620 1.091391 7.278900 7.855560 2.579413 8.502501 7.363129 7.309726 5.758047 5.665976 8.091589 7.897668 8.156717 4.528167 1.791869 0.000000 5.393897 6.492771 4.408059 6.171841 4.209209 7.103955 2.021723 6.695583 7.761480 4.875380 8.474784 5.930345 3.742119 5.901729 6.424178 6.358676 7.739847 8.656660 5.381832 5.966042 5.830254 5.068222 7.211874 3.246703 5.576411 4.363054 1.088340 7.965029 8.323773 3.928621 9.646953 8.533128 8.664314 5.551602 5.144139 7.655174 7.297968 7.935615 4.522606 1.788120 1.785651 0.000000 8.357049 8.926165 8.969739 8.802916 7.650455 6.542725 6.199093 2.096004 9.626012 6.697677 10.093024 4.543626 4.946501 2.681168 8.811337 8.771738 9.611152 10.245096 8.256593 5.903310 8.692355 3.942342 9.653884 4.952033 2.713504 4.018912 7.288606 1.091287 10.024444 6.408997 10.950147 10.852355 9.564755 7.672705 9.128326 10.644844 9.799630 9.424134 4.518108 7.503742 7.262899 8.159545 0.000000 8.295499 9.057482 8.895839 7.800417 7.044954 6.503823 6.208881 2.095953 9.215894 6.709528 9.459004 4.547350 4.958768 2.689006 8.416514 8.113304 8.827176 10.022390 7.495425 5.892230 7.587685 3.952419 8.357860 4.961115 2.718968 4.024242 7.302029 1.091338 9.069513 6.388053 10.638512 10.721615 9.470465 6.541872 8.154362 9.387829 8.458990 8.024454 4.521469 7.300187 7.492817 8.177010 1.787955 0.000000 9.600519 10.336956 10.077552 9.284237 8.353434 7.965367 6.693630 2.019592 10.801342 7.956333 11.127976 5.881629 5.891523 3.747469 9.925580 9.669258 10.481915 11.573033 8.953592 7.261659 8.917739 5.072596 9.700499 5.572162 3.248753 4.353768 7.961816 1.088506 10.750704 7.525392 12.249664 12.205156 10.982951 7.838496 9.364030 10.756412 9.661610 9.455840 4.497692 8.171588 8.148728 8.715064 1.788376 1.788370 0.000000 4.684454 5.138826 5.686556 6.014060 4.862146 2.425847 5.503175 4.603701 5.575852 3.229313 6.148814 1.013799 3.225209 2.398921 4.933263 5.166960 5.920531 6.112266 5.172648 2.014134 6.542098 2.043351 7.677735 4.311639 3.731215 4.578015 5.813822 4.480373 6.543424 3.475979 6.811700 6.770260 5.443888 5.846564 7.040038 8.420422 8.251280 7.449425 5.637226 5.583305 5.570812 6.898986 4.142566 4.132015 5.554013 0.000000 C14H18N6O7S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 396.2507999999998 AuxInfo=1/0/N:15;16;17;18;19;20;21;22;23;24;25;26;27;28;9;10;11;12;13;14;2;3;4;5;6;7;8;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9959,-1.4101,1.0746;-2.605,-2.7304,.9954;-1.9114,-.7346,2.3639;-1.5384,3.0675,-.4576;-.5595,1.4672,.7937;-.9077,-2.329,-1.5472;2.9193,.5469,2.5963;5.5704,-.1373,-1.1919;-3.8894,-.7398,-.8449;-.4156,-1.4839,.5299;-4.3165,.2643,-1.6358;1.2091,-1.6112,-1.1479;2.0455,-.5384,.7572;3.3862,-.8874,-1.1788;-2.8209,-.3544,-.1047;-2.5377,.9747,-.4377;-3.513,1.2951,-1.3988;-4.5792,-2.0303,-.9189;-1.4469,1.8303,.0452;-.099,-1.8417,-.771;-.4941,4.0136,-.0739;2.2584,-.9823,-.4784;-.8011,5.3214,-.7652;3.0735,.0776,1.356;4.3994,-.2732,-.5585;4.3047,.2439,.7328;1.6384,.3684,3.2506;5.7007,-.6667,-2.5301;-3.6485,2.2301,-1.9198;.2755,-.8989,1.0295;-5.3792,-1.9074,-1.6447;-4.9912,-2.2931,.0535;-3.885,-2.8016,-1.247;.4697,3.601,-.3803;-.5035,4.1097,1.014;-1.7743,5.7098,-.4541;-.0363,6.0565,-.5;-.7999,5.2,-1.8515;5.1339,.7374,1.2176;.8534,.8903,2.704;1.3994,-.6926,3.342;1.7684,.8073,4.238;5.5334,-1.7451,-2.5361;5.0004,-.1765,-3.2085;6.7257,-.4427,-2.82;1.4176,-1.9076,-2.0947; 0.2269540 0.1155680 0.1007664 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= 732 RedAO= T EigKep= 1.24D-06 NBF= 732 NBsUse= 730 1.00D-06 EigRej= 9.50D-07 NBFU= 730 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= 742 742 742 742 742 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1798.05894264797 -1798.05894265 1 1.792198271723e+03 -1.035784786046e+04 3.698813865388e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323451331 LenY= 11322872971 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 4.3747 283.41 0.0415 0.000 108 109 0.70504 -1797.89817563 2 Singlet-A 4.9357 251.20 0.0063 0.000 103 109 0.66340 103 112 -0.12713 106 109 -0.11629 3 Singlet-A 5.0047 247.74 0.2202 0.000 106 109 -0.10086 107 109 0.11870 108 110 0.66604 108 111 0.11068 4 Singlet-A 5.2390 236.66 0.3355 0.000 105 110 0.13678 107 109 0.52456 108 110 -0.18135 108 111 0.36588 5 Singlet-A 5.2557 235.90 0.1424 0.000 105 109 0.12413 105 110 0.20996 107 109 -0.43428 108 111 0.46045 6 Singlet-A 5.2987 233.99 0.1176 0.000 105 109 0.18246 106 109 0.63976 107 112 0.12520 7 Singlet-A 5.4282 228.41 0.0057 0.000 104 109 0.55487 104 110 0.39595 8 Singlet-A 5.5511 223.35 0.0281 0.000 101 109 0.11371 102 109 -0.10501 105 109 0.63650 106 109 -0.15488 108 111 -0.14607 9 Singlet-A 5.6612 219.01 0.0042 0.000 101 109 -0.39634 101 110 -0.11349 102 109 -0.14045 104 109 -0.25649 104 110 0.45014 105 110 -0.11438 10 Singlet-A 5.7084 217.20 0.0050 0.000 101 109 0.46531 101 110 0.13473 102 109 0.18019 104 109 -0.32046 104 110 0.31895 PT23276.400S 2022-03-23T12:34:20.000 -89.10849 -19.17845 -19.17676 -19.17637 -19.14889 -19.14870 -19.12547 -19.12424 -14.43243 -14.37673 -14.37399 -14.36263 -14.33095 -14.32628 -10.34407 -10.32415 -10.31003 -10.29536 -10.29354 -10.26709 -10.22912 -10.22104 -10.21912 -10.21831 -10.21355 -10.21090 -10.18333 -10.16282 -8.16831 -6.13136 -6.13054 -6.12984 -1.15985 -1.12191 -1.10329 -1.09736 -1.09177 -1.08849 -1.04492 -1.03505 -1.02525 -0.96168 -0.93701 -0.90769 -0.87209 -0.84221 -0.80871 -0.78487 -0.74727 -0.73917 -0.72724 -0.70618 -0.69499 -0.67597 -0.65656 -0.63619 -0.63121 -0.59652 -0.58937 -0.58529 -0.57228 -0.56378 -0.54880 -0.53290 -0.52566 -0.51956 -0.50711 -0.50249 -0.50166 -0.49680 -0.49115 -0.48626 -0.48195 -0.47927 -0.47689 -0.47100 -0.46253 -0.45529 -0.44107 -0.43881 -0.43488 -0.42157 -0.41498 -0.40985 -0.40875 -0.39397 -0.38706 -0.37638 -0.37547 -0.37002 -0.36750 -0.36587 -0.36294 -0.36160 -0.35902 -0.34698 -0.34049 -0.33285 -0.32196 -0.31731 -0.31152 -0.30577 -0.29809 -0.29475 -0.29290 -0.28833 -0.28336 -0.24912 -0.07020 -0.04452 -0.02658 -0.01901 -0.00252 0.00778 0.01105 0.01423 0.01709 0.02448 0.02659 0.02988 0.03257 0.03571 0.03698 0.04161 0.04300 0.04486 0.04692 0.05227 0.05560 0.05637 0.05980 0.06466 0.06575 0.06887 0.07392 0.07672 0.07797 0.07996 0.08405 0.08536 0.08716 0.09071 0.09450 0.09930 0.10032 0.10326 0.10875 0.11205 0.11704 0.11936 0.12065 0.12593 0.12929 0.13351 0.13737 0.13936 0.13979 0.14324 0.14558 0.14652 0.14842 0.15113 0.15350 0.15699 0.15754 0.16127 0.16466 0.16669 0.16813 0.17009 0.17594 0.17876 0.18179 0.18319 0.18678 0.18975 0.19341 0.19565 0.19854 0.20040 0.20312 0.20549 0.20663 0.21081 0.21354 0.21465 0.21685 0.22040 0.22175 0.22694 0.22989 0.23280 0.23575 0.23751 0.24034 0.24149 0.24309 0.24808 0.24980 0.25146 0.25410 0.25454 0.26045 0.26267 0.26470 0.26858 0.26949 0.27423 0.27636 0.27763 0.28035 0.28543 0.28703 0.28932 0.29123 0.29422 0.29569 0.29722 0.30291 0.30584 0.30704 0.30909 0.31131 0.31490 0.32109 0.32368 0.32693 0.32795 0.33364 0.33527 0.33805 0.34204 0.34300 0.34871 0.35161 0.35310 0.35549 0.35949 0.36363 0.36590 0.36947 0.37249 0.37629 0.38237 0.38591 0.38986 0.39135 0.39558 0.39921 0.40339 0.40932 0.41071 0.41444 0.41689 0.42519 0.43103 0.43252 0.43912 0.44069 0.44424 0.44842 0.45235 0.45431 0.46138 0.46775 0.46942 0.47671 0.48047 0.48452 0.48973 0.49364 0.50298 0.51303 0.51760 0.52070 0.52594 0.53078 0.53750 0.54197 0.54691 0.54851 0.56458 0.57000 0.57202 0.57375 0.58182 0.58414 0.59330 0.60108 0.60550 0.60870 0.61386 0.62046 0.62478 0.63126 0.63337 0.63791 0.65267 0.65474 0.65883 0.66284 0.66530 0.67402 0.67909 0.68331 0.68797 0.69149 0.69607 0.70557 0.70836 0.72422 0.72738 0.73175 0.73540 0.73833 0.73919 0.74452 0.75114 0.75764 0.76092 0.76654 0.76871 0.77646 0.78726 0.79207 0.79655 0.80068 0.80807 0.81968 0.83282 0.84463 0.84811 0.85187 0.85912 0.87025 0.87784 0.88507 0.88738 0.90120 0.90343 0.91122 0.91721 0.91850 0.92875 0.93252 0.93971 0.94764 0.95127 0.96050 0.96132 0.96670 0.97670 0.97813 0.99036 0.99409 1.00410 1.00559 1.01104 1.01288 1.02029 1.02699 1.03468 1.03958 1.04306 1.05367 1.05670 1.05920 1.06893 1.07704 1.08332 1.08750 1.09579 1.11269 1.11707 1.12130 1.13486 1.14209 1.14768 1.15270 1.15806 1.16765 1.17636 1.18081 1.18357 1.19087 1.19513 1.20308 1.20621 1.21078 1.21649 1.22312 1.23069 1.23671 1.23919 1.24874 1.25475 1.26851 1.27178 1.27947 1.28757 1.29006 1.29552 1.29964 1.30900 1.32073 1.32765 1.33195 1.34259 1.34420 1.35814 1.36638 1.37324 1.38200 1.39361 1.40366 1.41417 1.43182 1.44587 1.45059 1.45781 1.46101 1.47005 1.48409 1.49792 1.50698 1.51893 1.53406 1.53919 1.54267 1.54881 1.55173 1.55222 1.55872 1.56600 1.57163 1.57533 1.58879 1.59601 1.60513 1.61112 1.62116 1.62658 1.62750 1.63773 1.64529 1.64800 1.65925 1.66123 1.66416 1.67148 1.67440 1.68045 1.68930 1.69855 1.70483 1.70695 1.71563 1.72134 1.73289 1.74068 1.74481 1.74896 1.76208 1.76773 1.77420 1.78707 1.79144 1.80163 1.80597 1.81008 1.82691 1.83206 1.83334 1.85328 1.85902 1.86522 1.88680 1.89540 1.91424 1.92473 1.93056 1.93614 1.93789 1.95422 1.95934 1.96805 1.99107 1.99234 2.00852 2.01386 2.02554 2.03088 2.04847 2.05756 2.06652 2.08084 2.08305 2.09223 2.10556 2.10753 2.11583 2.12386 2.12680 2.13567 2.14481 2.15065 2.16561 2.17623 2.18581 2.19414 2.19773 2.21986 2.23109 2.23609 2.24749 2.25352 2.28926 2.30442 2.32362 2.33299 2.34018 2.35804 2.36383 2.39285 2.41758 2.43240 2.44627 2.45199 2.45939 2.46535 2.46766 2.47417 2.47770 2.49408 2.51327 2.51642 2.52205 2.52950 2.53342 2.54398 2.54482 2.54870 2.55289 2.56047 2.56947 2.58136 2.59441 2.61967 2.63037 2.63754 2.64914 2.65629 2.66295 2.66692 2.66800 2.67111 2.68313 2.68432 2.69291 2.71049 2.74459 2.75168 2.75706 2.76034 2.76196 2.77725 2.77958 2.79173 2.80442 2.80852 2.81554 2.82891 2.83090 2.83869 2.84632 2.85117 2.85480 2.85713 2.86288 2.87148 2.87984 2.88985 2.89887 2.90474 2.91568 2.92350 2.92517 2.93905 2.94848 2.96329 2.97735 2.98767 3.00298 3.01556 3.02302 3.03199 3.04129 3.04452 3.04785 3.06122 3.06775 3.07420 3.10432 3.12098 3.12373 3.13712 3.14469 3.16199 3.16526 3.20610 3.21893 3.22331 3.23795 3.24293 3.27182 3.29330 3.30393 3.34345 3.34748 3.37293 3.37932 3.38262 3.39803 3.41674 3.42884 3.47517 3.49352 3.52425 3.55020 3.57660 3.59706 3.60816 3.61733 3.68463 3.69527 3.70837 3.71754 3.73236 3.75520 3.77920 3.79178 3.79873 3.80363 3.81832 3.82148 3.82291 3.85526 3.87002 3.89382 3.90399 3.93609 3.94896 3.96579 3.98070 3.99193 4.01437 4.02812 4.07093 4.07524 4.09148 4.14453 4.18864 4.23033 4.26115 4.29277 4.34124 4.37873 4.43166 4.57671 4.60542 4.68635 4.74720 4.96149 4.96189 4.99860 5.02278 5.03532 5.04663 5.07522 5.09463 5.10780 5.10988 5.12138 5.17110 5.21336 5.27152 5.30381 5.31581 5.33866 5.36160 5.36292 5.39643 5.43063 5.69458 5.76695 5.83256 5.83752 5.93460 8.21630 17.37543 17.44788 17.57609 23.70359 23.72710 23.84149 23.86665 23.88721 23.90242 23.91752 23.93057 23.94067 23.94329 23.96064 23.97976 24.07446 24.10052 35.48538 35.53649 35.55257 35.60152 35.69084 35.73166 49.88104 49.91328 49.92723 49.94684 49.97607 50.02170 50.05304 189.33083 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 S O O O O O O O N N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.682211 -0.182528 -0.248723 -0.076356 -0.332616 -0.312833 -0.219721 -0.217775 0.260560 -0.509120 -0.089042 -0.431209 -0.191639 -0.185982 -0.544614 0.202162 -0.474979 -0.280510 -0.032328 0.267529 0.094600 -0.083227 -0.598051 0.459002 0.413209 -0.693851 -0.244846 -0.253944 0.181713 0.478646 0.199793 0.201610 0.206233 0.190590 0.188190 0.158786 0.168955 0.157421 0.172195 0.207822 0.184561 0.181891 0.179239 0.178379 0.184671 0.403925 -0.00000 4.7943 4.7773 -3.1884 7.4816 -158.5714 -161.5285 -169.9010 -7.7604 -7.3114 2.7578 4.7622 1.8051 -6.5674 -7.7604 -7.3114 2.7578 47.8157 116.7002 -0.3101 9.4816 -48.8250 -66.3296 77.2434 9.3655 -11.4805 -0.0146 -8619.9997 -3594.2625 -2063.5727 123.5711 -463.6966 -75.6479 23.2037 -120.2475 35.0107 -2088.2086 -1772.4058 -1008.2850 126.3287 26.4140 -60.1720 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS APULGAR 2022-03-23T00:00:00.000 0 Electronic spectrum pyrazosulfuron_ethyl CONF64 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1798.0589426 RMSD=2.285e-09 PG=C01 [X(C14H18N6O7S1)] 0 1.860288855 -1.10476413 -1.5961171926 0 2.3293685804 -2.4181571314 -2.0149811498 0 1.8538322825 -0.0056681595 -2.5540198827 0 1.8578512754 2.5427931082 1.4535483998 0 0.7266998386 1.6049437195 -0.2569771708 0 0.6670274445 -2.7939330829 0.5544725288 0 -2.8173516684 1.7426047216 -2.1593194496 0 -5.5480377279 0.0052097857 1.2129009338 0 3.80102476 -1.3603624553 0.3754880813 0 0.2774311768 -1.2137331754 -1.0647223554 0 4.3246072045 -0.7555136876 1.4599722473 0 -1.3619722507 -1.7757519599 0.5060015319 0 -2.0714344047 -0.0123416619 -0.8602256316 0 -3.4528470987 -0.9009857713 0.8629631383 0 2.7825155826 -0.6311473364 -0.1432791398 0 2.6359845113 0.5099474051 0.6529861042 0 3.6332501248 0.3652385259 1.6339120673 0 4.3535271841 -2.6521380706 -0.0400293152 0 1.6422559214 1.5850367565 0.5436620625 0 -0.0823230612 -1.9827193064 0.0305652522 0 0.9191860952 3.6615617802 1.4677642675 0 -2.3365712642 -0.8479971726 0.1400012952 0 1.3552531002 4.5957120208 2.5720796651 0 -3.0266931649 0.8759666537 -1.1656421928 0 -4.3935167775 -0.0081843001 0.5364222057 0 -4.2379669309 0.9270737531 -0.4858413765 0 -1.5577206962 1.6863814706 -2.874020404 0 -5.7404736197 -0.9548171205 2.2755435788 0 3.8612921497 1.0317956941 2.4509756203 0 -0.3465080709 -0.423059434 -1.2992665806 0 5.1574332655 -2.8782130451 0.6559618614 0 4.7421160418 -2.5864957567 -1.0544830951 0 3.5814115364 -3.4175215411 0.0112358907 0 -0.0838869654 3.2633635234 1.6359871558 0 0.9450766676 4.1413838177 0.4870679871 0 2.3652243546 4.972190212 2.3905992609 0 0.671980962 5.4485508509 2.6124364249 0 1.3348805154 4.0921930091 3.5420505832 0 -5.0088867454 1.6411686472 -0.7350619015 0 -0.7264191143 1.8965194379 -2.2015625061 0 -1.4289573051 0.711433284 -3.3473395578 0 -1.6357005891 2.461804787 -3.6337054887 0 -5.6854059465 -1.9739339674 1.8891810724 0 -4.9975185067 -0.813151829 3.0622878095 0 -6.7386180863 -0.7504488294 2.6586714025 0 -1.605740137 -2.3710208209 1.289596358 Gaussian 16 23-Mar-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(C14H18N6O7S)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 396.2507999999998 AuxInfo=1/0/N:15;16;17;18;19;20;21;22;23;24;25;26;27;28;9;10;11;12;13;14;2;3;4;5;6;7;8;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8603,-1.1048,-1.5961;2.3294,-2.4182,-2.015;1.8538,-.0057,-2.554;1.8579,2.5428,1.4535;.7267,1.6049,-.257;.667,-2.7939,.5545;-2.8174,1.7426,-2.1593;-5.548,.0052,1.2129;3.801,-1.3604,.3755;.2774,-1.2137,-1.0647;4.3246,-.7555,1.46;-1.362,-1.7758,.506;-2.0714,-.0123,-.8602;-3.4528,-.901,.863;2.7825,-.6311,-.1433;2.636,.5099,.653;3.6332,.3652,1.6339;4.3535,-2.6521,-.04;1.6423,1.585,.5437;-.0823,-1.9827,.0306;.9192,3.6616,1.4678;-2.3366,-.848,.14;1.3553,4.5957,2.5721;-3.0267,.876,-1.1656;-4.3935,-.0082,.5364;-4.238,.9271,-.4858;-1.5577,1.6864,-2.874;-5.7405,-.9548,2.2755;3.8613,1.0318,2.451;-.3465,-.4231,-1.2993;5.1574,-2.8782,.656;4.7421,-2.5865,-1.0545;3.5814,-3.4175,.0112;-.0839,3.2634,1.636;.9451,4.1414,.4871;2.3652,4.9722,2.3906;.672,5.4486,2.6124;1.3349,4.0922,3.5421;-5.0089,1.6412,-.7351;-.7264,1.8965,-2.2016;-1.429,.7114,-3.3473;-1.6357,2.4618,-3.6337;-5.6854,-1.9739,1.8892;-4.9975,-.8132,3.0623;-6.7386,-.7504,2.6587;-1.6057,-2.371,1.2896; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/2_grupo/sul #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point pyrazosulfuron_ethyl CONF64 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 32 16 16 16 16 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1430 A 1262 A 1262 1836 1430 108 108 3068.8230351895 46 46 46 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 -0.0546357752 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 1.456188 0.000000 1.457954 2.517300 0.000000 4.754486 6.071577 4.749239 0.000000 3.228132 4.673806 3.023393 2.254986 0.000000 2.983656 3.083290 4.341158 5.541394 4.473492 0.000000 5.505000 6.619781 5.003220 5.962436 4.024694 6.331330 0.000000 8.000370 8.851297 8.305269 7.832269 6.640182 6.848048 4.674084 0.000000 2.778311 2.999841 3.769452 4.491410 4.317931 3.450956 7.736702 9.485305 0.000000 1.673228 2.562045 2.482432 4.790710 2.966350 2.295781 4.417664 6.372557 3.809386 0.000000 3.941386 4.338279 4.772749 4.118708 4.632992 4.284037 8.387338 9.904992 1.347623 4.792044 0.000000 3.905393 4.515976 4.778946 5.469455 4.046454 2.270657 4.647677 4.603768 5.181324 2.338949 5.855607 0.000000 4.146489 5.146696 4.275126 5.227002 3.287716 4.151842 2.307352 4.047831 6.150604 2.646192 6.844339 2.340839 0.000000 5.858158 6.634636 6.374811 6.357037 5.000256 4.544423 4.065294 2.309431 7.284732 4.210553 7.801691 2.294427 2.380624 0.000000 1.784812 2.627169 2.658072 3.671343 3.039640 3.104801 6.407623 8.464177 1.355815 2.732016 2.227988 4.348386 4.945479 6.321794 0.000000 2.875320 3.973142 3.341034 2.319235 2.381684 3.847353 6.258385 8.218667 2.220897 3.388860 2.259218 4.607568 4.972161 6.253694 1.399145 0.000000 3.967038 4.770935 4.565378 2.815371 3.682440 4.465874 7.608943 9.197984 2.142307 4.586644 1.328275 5.550520 6.237525 7.239507 2.207927 1.406305 0.000000 3.321447 2.837675 4.424073 5.953695 5.596757 3.736819 8.673330 10.328229 1.465127 4.442248 2.418269 5.808023 6.994382 8.051174 2.561863 3.664561 3.524974 0.000000 3.444013 4.800452 3.488659 1.338533 1.216414 4.486264 5.217187 7.392162 3.655673 3.504677 3.675977 4.507960 4.279488 5.678234 2.585257 1.468082 2.576938 5.064123 0.000000 2.681537 3.192197 3.786490 5.125370 3.688973 1.222323 5.114100 5.934966 3.947998 1.385791 4.792731 1.380716 2.938105 3.636408 3.172423 3.740320 4.678580 4.486633 3.995788 0.000000 5.743771 7.147105 5.522399 1.460458 2.690996 6.524653 5.549761 7.433630 5.892180 5.531170 5.577411 5.974366 5.278344 6.348015 4.949223 3.680208 4.273113 7.343769 2.385110 5.909862 0.000000 4.549030 5.374044 5.052400 5.551220 3.944381 3.602785 3.497034 3.491789 6.163445 2.901401 6.791331 1.394463 1.330065 1.330997 5.131503 5.180104 6.272358 6.931432 4.681203 2.526105 5.718307 0.000000 7.079856 8.437084 6.906387 2.391274 4.164533 7.690985 6.923654 8.400923 6.803061 6.938132 6.220085 7.228246 6.690072 7.500173 6.060554 4.692192 4.895542 8.267049 3.641568 7.197338 1.510729 7.012741 0.000000 5.290671 6.345079 5.150185 5.787680 3.930018 5.483660 1.335021 3.573914 7.348060 3.910789 7.974785 3.549268 1.339735 2.730276 6.087982 5.958800 7.242458 8.257250 5.022309 4.274613 5.501303 2.270027 6.856276 0.000000 6.697783 7.583852 6.969950 6.813825 5.426627 5.776663 3.580025 1.338178 8.306913 5.082791 8.798701 3.509342 2.709743 1.337379 7.235020 7.049534 8.110050 9.156067 6.242512 4.768760 6.523745 2.256870 7.641212 2.355197 0.000000 6.523021 7.527200 6.500568 6.597786 5.015955 6.243966 2.341745 2.334918 8.402359 5.030604 8.940636 4.069443 2.390926 2.403641 7.199484 6.980124 8.170990 9.317901 6.005815 5.099309 6.155504 2.675418 7.354855 1.389937 1.394248 0.000000 4.594161 5.717923 3.821535 5.579196 3.474784 6.064428 1.449355 5.954149 6.968365 3.879692 7.703773 4.842441 2.684200 4.924532 5.627214 5.604546 7.000932 7.861114 4.683020 4.906701 5.374709 4.014226 6.827124 2.394412 4.748096 3.669287 0.000000 8.531344 9.255934 9.049809 8.404968 7.402052 6.884802 5.957242 1.444954 9.737293 6.887641 10.100036 4.793380 4.917637 2.689148 8.865484 8.656979 9.487936 10.494362 7.997185 6.173425 8.143373 4.019764 9.013637 4.749540 2.394775 3.663917 7.140684 0.000000 4.994784 5.847541 5.491467 2.700324 4.181767 5.332565 8.146432 9.545795 3.167602 5.499690 2.095525 6.240812 6.873974 7.730075 3.264858 2.237514 1.078839 4.474234 2.977926 5.522480 4.066739 6.876608 4.358486 7.781295 8.537502 8.615907 7.625599 9.806697 0.000000 2.328689 3.413646 2.567123 4.607979 2.520107 3.175633 3.396301 5.792263 4.570051 1.034155 5.435370 2.473851 1.826696 3.814839 3.342214 3.684705 5.006339 5.352084 3.374021 2.066588 5.093385 2.492472 6.562879 2.981395 4.463200 4.198568 2.897693 6.492834 5.821211 0.000000 4.368998 3.917083 5.428561 6.396147 6.368952 4.492343 9.637166 11.100965 2.054843 5.435593 2.417826 6.613664 7.922662 8.836810 3.365758 4.223428 3.714768 1.087096 5.682401 5.352390 7.835204 7.781266 8.601607 9.186514 9.973565 10.200856 8.853790 11.184224 4.493353 6.335935 0.000000 3.285396 2.602354 4.153488 6.396781 5.858989 4.386128 8.781078 10.851048 2.105676 4.670973 3.138359 6.352347 7.286184 8.583412 2.914398 4.115726 4.143644 1.088314 5.437360 4.981675 7.746919 7.386270 8.729657 8.506198 9.624887 9.659732 7.826630 11.119179 5.114306 5.534842 1.784155 0.000000 3.300711 2.583001 4.604977 6.369951 5.783293 3.029456 8.501905 9.823743 2.100670 4.114688 3.120491 5.232327 6.656528 7.519254 2.902756 4.090316 4.116435 1.088394 5.391604 3.934715 7.702100 6.453027 8.702047 7.967818 8.689009 8.959089 7.796487 9.904017 5.082036 5.110066 1.786161 1.781459 0.000000 5.771209 7.171684 5.656632 2.079147 2.643997 6.198741 4.918220 6.375854 6.169298 5.241066 5.968013 5.320061 4.572928 5.411956 5.152598 3.993156 4.713411 7.582403 2.643771 5.486234 1.092253 4.920960 2.173142 4.712632 5.521320 5.216971 4.999923 7.085129 4.605273 4.719576 8.133317 8.046725 7.791563 0.000000 5.718334 7.155703 5.222269 2.079119 2.652324 6.941216 5.187810 7.732742 6.199847 5.615254 6.028878 6.351010 5.307351 6.701382 5.152725 4.009243 4.775018 7.618878 2.650315 6.226442 1.092092 5.981939 2.173001 5.400866 6.761799 6.175944 4.856742 8.594562 4.693696 5.068858 8.188236 7.877706 8.019584 1.774740 0.000000 7.285482 8.603933 7.034903 2.652822 4.586150 8.158916 7.615187 9.416878 6.798781 7.386730 6.124691 7.935895 7.422760 8.407010 6.163770 4.796272 4.837817 8.245707 3.925133 7.741512 2.158795 7.813236 1.093029 7.648443 8.597830 8.260691 7.341816 10.042161 4.215279 7.076533 8.510830 8.640135 8.804984 3.080207 2.516047 0.000000 7.878448 9.276046 7.605100 3.345555 4.796858 8.495515 6.977043 8.383155 7.820240 7.619921 7.291109 7.795164 7.029015 7.771195 7.000790 5.664500 5.963781 9.284962 4.488653 7.903089 2.136519 7.403434 1.093537 6.990178 7.729493 7.358714 7.016174 9.068417 5.450275 7.128432 9.658264 9.724930 9.687016 2.509947 2.510071 1.772908 0.000000 7.327018 8.617092 7.363685 2.652542 4.581365 7.535939 7.434192 8.336842 6.770476 7.105871 6.064139 7.136062 6.915940 7.418334 6.163379 4.782473 4.776367 8.211548 3.920542 7.158460 2.158914 7.032708 1.093065 7.178427 7.659075 7.569579 7.437811 8.782766 4.115730 6.830295 8.457421 8.794445 8.597056 2.516533 3.080144 1.778157 1.772942 0.000000 7.447626 8.483296 7.288182 7.263266 5.755591 7.317720 2.615650 2.600309 9.373209 6.017001 9.883136 5.149327 3.373187 3.381936 8.137541 7.851777 9.051329 10.323292 6.773181 6.163585 6.639012 3.755390 7.756854 2.167954 2.171570 1.079981 4.060509 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0.000000 9.600519 10.336956 10.077552 9.284237 8.353434 7.965367 6.693630 2.019592 10.801342 7.956333 11.127976 5.881629 5.891523 3.747469 9.925580 9.669258 10.481915 11.573033 8.953592 7.261659 8.917739 5.072596 9.700499 5.572162 3.248753 4.353768 7.961816 1.088506 10.750704 7.525392 12.249664 12.205156 10.982951 7.838496 9.364030 10.756412 9.661610 9.455840 4.497692 8.171588 8.148728 8.715064 1.788376 1.788370 0.000000 4.684454 5.138826 5.686556 6.014060 4.862146 2.425847 5.503175 4.603701 5.575852 3.229313 6.148814 1.013799 3.225209 2.398921 4.933263 5.166960 5.920531 6.112266 5.172648 2.014134 6.542098 2.043351 7.677735 4.311639 3.731215 4.578015 5.813822 4.480373 6.543424 3.475979 6.811700 6.770260 5.443888 5.846564 7.040038 8.420422 8.251280 7.449425 5.637226 5.583305 5.570812 6.898986 4.142566 4.132015 5.554013 0.000000 C14H18N6O7S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 396.2507999999998 AuxInfo=1/0/N:15;16;17;18;19;20;21;22;23;24;25;26;27;28;9;10;11;12;13;14;2;3;4;5;6;7;8;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9959,-1.4101,1.0746;-2.605,-2.7304,.9954;-1.9114,-.7346,2.3639;-1.5384,3.0675,-.4576;-.5595,1.4672,.7937;-.9077,-2.329,-1.5472;2.9193,.5469,2.5963;5.5704,-.1373,-1.1919;-3.8894,-.7398,-.8449;-.4156,-1.4839,.5299;-4.3165,.2643,-1.6358;1.2091,-1.6112,-1.1479;2.0455,-.5384,.7572;3.3862,-.8874,-1.1788;-2.8209,-.3544,-.1047;-2.5377,.9747,-.4377;-3.513,1.2951,-1.3988;-4.5792,-2.0303,-.9189;-1.4469,1.8303,.0452;-.099,-1.8417,-.771;-.4941,4.0136,-.0739;2.2584,-.9823,-.4784;-.8011,5.3214,-.7652;3.0735,.0776,1.356;4.3994,-.2732,-.5585;4.3047,.2439,.7328;1.6384,.3684,3.2506;5.7007,-.6667,-2.5301;-3.6485,2.2301,-1.9198;.2755,-.8989,1.0295;-5.3792,-1.9074,-1.6447;-4.9912,-2.2931,.0535;-3.885,-2.8016,-1.247;.4697,3.601,-.3803;-.5035,4.1097,1.014;-1.7743,5.7098,-.4541;-.0363,6.0565,-.5;-.7999,5.2,-1.8515;5.1339,.7374,1.2176;.8534,.8903,2.704;1.3994,-.6926,3.342;1.7684,.8073,4.238;5.5334,-1.7451,-2.5361;5.0004,-.1765,-3.2085;6.7257,-.4427,-2.82;1.4176,-1.9076,-2.0947; 0.2269540 0.1155680 0.1007664 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= 1262 RedAO= T EigKep= 3.73D-06 NBF= 1262 NBsUse= 1259 1.00D-06 EigRej= 8.72D-07 NBFU= 1259 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= 1373 1367 1369 1369 1373 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1798.06435516304 -1798.20820222536 -0.143847062319 -1798.20425122598 0.003950999377 -1798.21110856292 -0.006857336944 -1798.21127006122 -0.000161498300 -1798.21128683334 -0.000016772116 -1798.21128984660 -0.000003013255 -1798.21129010585 -0.000000259252 -1798.21129013305 -0.000000027207 -1798.21129013448 -0.000000001423 -1798.21129013511 -0.000000000635 -1798.21129013525 -0.000000000137 -1798.21129014 12 1.791591906899e+03 -1.035847604834e+04 3.699896070607e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11320506719 LenY= 11318460389 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. PT23772.900S 2022-03-23T13:23:56.000 -89.08603 -19.17711 -19.17593 -19.17561 -19.14591 -19.14579 -19.12260 -19.12183 -14.42988 -14.37419 -14.37032 -14.36043 -14.32781 -14.32344 -10.33940 -10.31949 -10.30618 -10.29174 -10.29016 -10.26219 -10.22691 -10.21890 -10.21629 -10.21610 -10.21006 -10.20849 -10.18033 -10.16132 -8.13972 -6.10372 -6.10223 -6.10167 -1.14424 -1.11713 -1.09944 -1.09372 -1.08633 -1.08311 -1.03353 -1.02990 -1.02078 -0.95627 -0.93213 -0.90325 -0.86802 -0.83698 -0.80527 -0.78229 -0.74387 -0.73452 -0.72262 -0.70303 -0.69075 -0.67254 -0.65114 -0.63288 -0.62693 -0.59221 -0.58618 -0.58178 -0.56917 -0.56078 -0.54426 -0.52886 -0.52096 -0.51582 -0.50499 -0.50074 -0.49865 -0.49481 -0.48847 -0.48158 -0.47991 -0.47728 -0.47534 -0.46766 -0.45972 -0.45254 -0.43968 -0.43735 -0.43331 -0.41977 -0.41327 -0.40851 -0.40724 -0.39300 -0.38520 -0.37511 -0.37420 -0.36891 -0.36668 -0.36495 -0.36194 -0.36038 -0.35754 -0.34553 -0.33855 -0.33142 -0.32049 -0.31599 -0.30958 -0.30481 -0.29598 -0.29260 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0.73309 0.73768 0.74058 0.74333 0.74977 0.75260 0.75667 0.75977 0.76139 0.76612 0.76943 0.77599 0.78155 0.78677 0.78769 0.79129 0.79633 0.80041 0.80442 0.80558 0.81369 0.81505 0.81967 0.82186 0.82594 0.82884 0.83417 0.84100 0.84300 0.84642 0.84952 0.85547 0.86222 0.86356 0.86827 0.87262 0.87477 0.87608 0.88026 0.88367 0.89573 0.89816 0.90232 0.90675 0.90906 0.91199 0.91331 0.92148 0.92718 0.93476 0.93857 0.94257 0.94529 0.94786 0.95665 0.95904 0.96399 0.96872 0.97456 0.97643 0.98266 0.98800 0.99003 0.99888 1.00089 1.00287 1.00722 1.00816 1.01099 1.01326 1.02436 1.02879 1.03342 1.04148 1.04603 1.04783 1.04980 1.05150 1.05918 1.06135 1.06405 1.06573 1.07267 1.07667 1.07881 1.08250 1.08420 1.09006 1.09473 1.09938 1.10241 1.10816 1.10989 1.11485 1.11893 1.12051 1.12547 1.12719 1.13197 1.13666 1.13931 1.14462 1.14479 1.15052 1.15179 1.15567 1.16125 1.16302 1.17186 1.17428 1.17765 1.17837 1.18617 1.18855 1.19357 1.20045 1.20910 1.21047 1.21101 1.21291 1.21842 1.22298 1.22544 1.22930 1.23228 1.23435 1.23988 1.24598 1.24664 1.25052 1.25685 1.25873 1.26441 1.26720 1.26840 1.27193 1.27578 1.27910 1.28199 1.28626 1.29150 1.29790 1.30146 1.30640 1.30812 1.31442 1.31907 1.32714 1.33076 1.33244 1.33385 1.33720 1.34002 1.34609 1.35017 1.35180 1.35339 1.35657 1.36521 1.37484 1.37881 1.38221 1.38959 1.39457 1.39573 1.40085 1.40716 1.41066 1.41668 1.42036 1.42735 1.43637 1.44329 1.44747 1.44876 1.45224 1.45851 1.46546 1.47022 1.47173 1.47614 1.48227 1.48769 1.49222 1.49894 1.51124 1.51623 1.51931 1.52502 1.52853 1.53345 1.54125 1.54296 1.55119 1.55338 1.56182 1.56459 1.57162 1.58096 1.58955 1.59338 1.59896 1.60234 1.61067 1.61612 1.62485 1.62870 1.63323 1.64110 1.64640 1.64873 1.65938 1.66702 1.67098 1.67619 1.68226 1.68965 1.69194 1.69944 1.70750 1.72003 1.72836 1.73356 1.74465 1.75549 1.75849 1.76268 1.77254 1.77800 1.79372 1.80008 1.80629 1.81735 1.81856 1.82413 1.83083 1.83473 1.84044 1.86126 1.86158 1.87812 1.88190 1.88720 1.90045 1.90279 1.91024 1.92504 1.92712 1.93954 1.94492 1.95184 1.95694 1.96148 1.96808 1.97851 1.98196 1.98471 1.98850 1.99001 1.99695 2.00462 2.00957 2.01460 2.01782 2.03092 2.03458 2.03563 2.04546 2.04884 2.06511 2.07373 2.07867 2.08022 2.09554 2.09792 2.09938 2.11350 2.11826 2.12877 2.13658 2.14430 2.15324 2.15409 2.15597 2.16744 2.17130 2.17379 2.17946 2.18786 2.19792 2.20190 2.21027 2.21508 2.22000 2.22824 2.23145 2.23878 2.24475 2.25611 2.26978 2.27160 2.27776 2.29069 2.29455 2.30249 2.31924 2.32590 2.33072 2.33460 2.34879 2.36759 2.37913 2.38292 2.39617 2.40420 2.42105 2.44221 2.44626 2.45161 2.45551 2.47051 2.48226 2.49250 2.50086 2.50408 2.52303 2.52972 2.53714 2.54286 2.55488 2.57695 2.58781 2.60526 2.60864 2.62165 2.63297 2.64634 2.66087 2.66469 2.67758 2.68623 2.71264 2.72442 2.72690 2.74487 2.74576 2.75195 2.76684 2.77098 2.77597 2.78349 2.79873 2.80400 2.81246 2.82976 2.83690 2.84301 2.84425 2.85676 2.86584 2.87454 2.88043 2.88485 2.88844 2.89143 2.89723 2.90172 2.90915 2.91315 2.92143 2.92677 2.93193 2.93746 2.93928 2.94133 2.94681 2.95391 2.95732 2.97141 2.97411 2.97833 2.98282 2.98746 2.99471 3.00153 3.00881 3.01168 3.01322 3.01969 3.03028 3.03195 3.03416 3.04395 3.04612 3.05620 3.05896 3.07202 3.08290 3.09922 3.10473 3.11158 3.11846 3.12041 3.13016 3.14266 3.14915 3.17178 3.17559 3.19814 3.19990 3.20753 3.21236 3.22103 3.22934 3.23187 3.23719 3.24173 3.24489 3.25828 3.26360 3.26763 3.28284 3.28962 3.29755 3.30050 3.30381 3.31820 3.32150 3.33098 3.33527 3.34532 3.35206 3.35312 3.35449 3.36357 3.36777 3.37886 3.39617 3.40185 3.41250 3.41681 3.42154 3.43004 3.43317 3.43942 3.44911 3.45306 3.46724 3.47782 3.49483 3.49809 3.50836 3.51332 3.53030 3.53190 3.53684 3.54437 3.54948 3.55328 3.56446 3.57295 3.57839 3.58424 3.58974 3.59385 3.60269 3.60603 3.61157 3.61659 3.62074 3.62176 3.63175 3.64091 3.64339 3.64954 3.65233 3.66425 3.66681 3.67231 3.68482 3.68775 3.69405 3.69930 3.70542 3.70902 3.72196 3.72979 3.73153 3.74502 3.75300 3.75805 3.77071 3.77817 3.79359 3.80160 3.80850 3.81033 3.81137 3.82014 3.82710 3.83435 3.83817 3.84632 3.86477 3.87224 3.88291 3.89152 3.90708 3.91352 3.92266 3.92763 3.93751 3.93896 3.94841 3.95157 3.95815 3.96345 3.97144 3.98014 3.98282 3.99019 4.01331 4.02159 4.02929 4.05605 4.06598 4.08676 4.08827 4.09287 4.10463 4.11135 4.12673 4.13534 4.14680 4.15408 4.17352 4.18159 4.18396 4.19642 4.19826 4.20650 4.21465 4.22862 4.23458 4.24020 4.24743 4.25664 4.25963 4.26407 4.27555 4.28725 4.28978 4.29426 4.29610 4.30699 4.31988 4.32777 4.33586 4.33899 4.34577 4.34727 4.35235 4.35836 4.36694 4.36855 4.37362 4.37683 4.38909 4.40087 4.40680 4.41682 4.42060 4.42812 4.43655 4.44833 4.47162 4.47947 4.48873 4.49084 4.49514 4.49954 4.50658 4.50985 4.52288 4.52788 4.53397 4.54926 4.55265 4.55458 4.57003 4.57301 4.58587 4.59047 4.61024 4.61504 4.62366 4.62675 4.63365 4.64253 4.65226 4.65562 4.65944 4.66531 4.68758 4.69118 4.70304 4.71479 4.73491 4.74433 4.75306 4.75873 4.78098 4.79542 4.80328 4.81465 4.86460 4.88630 4.89720 4.92349 4.94753 4.95529 4.96465 4.97361 4.99605 5.01196 5.02574 5.03991 5.04571 5.05438 5.07048 5.07615 5.09325 5.09997 5.11383 5.12060 5.12265 5.13638 5.14395 5.16376 5.17081 5.18624 5.19511 5.19704 5.20811 5.22576 5.23165 5.24074 5.24627 5.24883 5.26486 5.26956 5.28168 5.28479 5.28692 5.32105 5.33999 5.35299 5.36056 5.38143 5.38479 5.39869 5.41580 5.42741 5.43467 5.44628 5.45294 5.46881 5.48869 5.51206 5.52068 5.54239 5.55249 5.55835 5.56585 5.58538 5.61566 5.61761 5.62391 5.63372 5.65847 5.66587 5.67299 5.67508 5.68278 5.70183 5.71365 5.73301 5.74450 5.75079 5.76872 5.78237 5.79515 5.80052 5.80544 5.81043 5.82781 5.83734 5.84936 5.85087 5.86592 5.87201 5.88389 5.89485 5.91186 5.91691 5.94438 5.94981 5.96178 5.98450 5.99097 6.00877 6.02475 6.06593 6.13551 6.14000 6.18279 6.19195 6.26334 6.29701 6.30919 6.34001 6.35699 6.36074 6.38810 6.40243 6.49479 6.55715 6.58154 6.63699 6.64700 6.67626 6.70260 6.87532 6.88008 6.94710 7.00987 7.06338 7.12479 7.14394 7.15334 7.16221 7.17978 7.19277 7.20805 7.23076 7.25877 7.26605 7.28171 7.28912 7.29162 7.31938 7.32351 7.34478 7.35087 7.35560 7.37595 7.39160 7.39557 7.40554 7.40711 7.42611 7.42714 7.43711 7.45739 7.47138 7.48047 7.53659 7.56184 7.60138 7.62746 7.63426 7.65757 7.68882 7.69028 7.72235 7.74038 7.79731 7.84982 7.88263 7.88694 7.93125 7.93404 7.94327 7.94530 7.95335 7.95817 7.97260 7.99473 8.01481 8.02835 8.06221 8.09368 8.10915 8.14492 8.15162 8.15748 8.18480 8.22512 8.28658 8.30405 8.35198 8.35980 8.38684 8.45409 8.47941 8.54743 8.60004 8.61808 8.64318 9.22465 10.16340 10.31727 10.33256 10.39676 10.44839 10.45779 10.47905 10.48132 10.56268 10.56834 10.58216 10.66632 10.67778 10.71721 10.73327 10.76195 10.77209 10.79001 10.91757 10.95328 10.99185 11.03343 11.10511 11.17331 11.28807 11.41442 11.46278 11.51816 11.70968 12.19995 14.35220 14.36746 14.38421 14.40684 14.41158 14.41733 14.42050 14.43194 14.43937 14.44923 14.46242 14.47415 14.47868 14.48255 14.48578 14.50404 14.52274 14.52505 14.52715 14.53065 14.54106 14.66654 14.68051 14.70939 14.78661 14.82150 14.87219 14.98286 15.00875 15.03110 15.07777 15.10618 15.10798 15.10891 15.25499 17.86862 18.00490 18.27459 24.25391 24.29857 24.30345 24.38364 24.51910 24.59104 24.62508 25.11047 25.17181 25.17526 25.23203 25.23694 25.45503 25.59552 35.96099 36.11740 36.15227 36.21615 36.32059 36.41203 50.08557 50.19618 50.25130 50.26352 50.27778 50.47827 50.49416 190.27734 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 S O O O O O O O N N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 1.068148 -0.564132 -0.634521 -0.582123 -0.681001 -0.805230 -0.725017 -0.683613 -0.349984 -0.645882 -0.710720 -1.012826 -0.962370 -1.096495 0.067248 0.562739 -0.235470 -0.044505 0.681196 1.420844 0.244869 1.444481 -0.531404 0.937456 0.898319 -0.349945 -0.210717 -0.108552 0.209900 0.463940 0.164216 0.182573 0.185959 0.183975 0.179004 0.156981 0.159371 0.156617 0.161002 0.263284 0.192098 0.161115 0.176768 0.176016 0.159892 0.276494 -0.00000 4.8617 4.7125 -3.0198 7.4137 -156.8327 -160.4990 -168.8701 -7.4342 -6.8712 2.6072 5.2346 1.5683 -6.8028 -7.4342 -6.8712 2.6072 53.0323 111.8686 3.0798 7.5405 -47.3307 -63.3210 75.6661 9.5387 -10.7901 -0.0380 -8548.1812 -3581.1149 -2056.7107 130.6999 -454.5889 -70.7866 18.0451 -114.4150 33.3091 -2078.9733 -1767.2797 -1005.7223 122.9142 25.5947 -56.4679 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GANDULLAS APULGAR 2022-03-23T00:00:00.000 0 Single Point pyrazosulfuron_ethyl CONF64 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1798.2112901 RMSD=3.394e-09 Dipole=-1.718457,1.4807723,1.8335282 Quadrupole=5.0617646,0.3085983,-5.3703629,6.6725368,-3.0197689,0.7259892 PG=C01 [X(C14H18N6O7S1)] 0 1.860288855 -1.10476413 -1.5961171926 0 2.3293685804 -2.4181571314 -2.0149811498 0 1.8538322825 -0.0056681595 -2.5540198827 0 1.8578512754 2.5427931082 1.4535483998 0 0.7266998386 1.6049437195 -0.2569771708 0 0.6670274445 -2.7939330829 0.5544725288 0 -2.8173516684 1.7426047216 -2.1593194496 0 -5.5480377279 0.0052097857 1.2129009338 0 3.80102476 -1.3603624553 0.3754880813 0 0.2774311768 -1.2137331754 -1.0647223554 0 4.3246072045 -0.7555136876 1.4599722473 0 -1.3619722507 -1.7757519599 0.5060015319 0 -2.0714344047 -0.0123416619 -0.8602256316 0 -3.4528470987 -0.9009857713 0.8629631383 0 2.7825155826 -0.6311473364 -0.1432791398 0 2.6359845113 0.5099474051 0.6529861042 0 3.6332501248 0.3652385259 1.6339120673 0 4.3535271841 -2.6521380706 -0.0400293152 0 1.6422559214 1.5850367565 0.5436620625 0 -0.0823230612 -1.9827193064 0.0305652522 0 0.9191860952 3.6615617802 1.4677642675 0 -2.3365712642 -0.8479971726 0.1400012952 0 1.3552531002 4.5957120208 2.5720796651 0 -3.0266931649 0.8759666537 -1.1656421928 0 -4.3935167775 -0.0081843001 0.5364222057 0 -4.2379669309 0.9270737531 -0.4858413765 0 -1.5577206962 1.6863814706 -2.874020404 0 -5.7404736197 -0.9548171205 2.2755435788 0 3.8612921497 1.0317956941 2.4509756203 0 -0.3465080709 -0.423059434 -1.2992665806 0 5.1574332655 -2.8782130451 0.6559618614 0 4.7421160418 -2.5864957567 -1.0544830951 0 3.5814115364 -3.4175215411 0.0112358907 0 -0.0838869654 3.2633635234 1.6359871558 0 0.9450766676 4.1413838177 0.4870679871 0 2.3652243546 4.972190212 2.3905992609 0 0.671980962 5.4485508509 2.6124364249 0 1.3348805154 4.0921930091 3.5420505832 0 -5.0088867454 1.6411686472 -0.7350619015 0 -0.7264191143 1.8965194379 -2.2015625061 0 -1.4289573051 0.711433284 -3.3473395578 0 -1.6357005891 2.461804787 -3.6337054887 0 -5.6854059465 -1.9739339674 1.8891810724 0 -4.9975185067 -0.813151829 3.0622878095 0 -6.7386180863 -0.7504488294 2.6586714025 0 -1.605740137 -2.3710208209 1.289596358