Gaussian 16 GINC-CIBELES2-307 APULGAR Optimization pyroxsulam CONF45 water EM64L-G16RevC.01 14-Jun-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 42 42 111 111 724 (5D, 7F) 6-311+G(d,p) 120 120 C1[X(C14H13F3N6O5S)] C1[X(C14H13F3N6O5S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 421.2472095999998 0 1 AuxInfo=1/0/N:16;17;18;19;20;21;22;23;24;25;26;27;28;29;2;3;4;10;11;12;13;14;15;5;6;7;8;9;1;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nS0F0F0F0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8854,1.4117,-1.0283;4.1826,-.6017,-.6778;4.1146,-2.1746,.7601;2.6135,-2.0993,-.7628;.9118,2.698,1.3461;2.7,2.6082,-1.0831;2.0955,.341,-1.9766;-1.4117,-2.7381,-.4062;-5.768,-.9624,-.0557;.3231,1.9269,-1.2439;-1.8789,-.5637,-.6554;-.6051,-.2003,-.8762;-1.9819,1.6051,-.8931;1.1381,1.0182,2.868;-4.0134,.4309,-.4781;1.9334,.7332,.6241;2.4971,-.4939,.9704;1.3184,1.4801,1.6495;-.7536,1.0931,-1.0021;-2.702,.524,-.6704;2.3197,-.9598,2.2652;3.3488,-1.342,.0498;-2.3398,-1.8167,-.4121;1.6057,-.1846,3.1573;-3.6841,-1.9472,-.2047;-4.4748,-.7756,-.2564;.1824,3.4539,2.3122;-1.7981,-4.0806,-.1064;-6.6375,.1663,-.0848;.1623,2.9078,-1.0388;2.7203,-1.9059,2.5942;1.4231,-.5461,4.161;-4.1383,-2.9062,-.0062;.7852,3.659,3.1955;-.7354,2.9452,2.6042;-.0647,4.3894,1.819;-2.501,-4.4596,-.8483;-2.2367,-4.1443,.8895;-.8852,-4.6666,-.1395;-6.3794,.8918,.6861;-7.632,-.225,.1099;-6.628,.6552,-1.0586; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-3880206/Gau-15722.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-3880206/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/triazolopyrimi #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization pyroxsulam CONF45 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 32 19 19 19 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 31.9720718 18.9984033 18.9984033 18.9984033 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 0 1 1 1 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 -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 1 1 1 1 2 3 4 5 5 8 8 9 9 10 10 11 11 11 12 13 13 14 14 15 15 16 16 17 17 21 21 23 24 25 25 27 27 27 28 28 28 29 29 29 6 7 10 16 22 22 22 18 27 23 28 26 29 19 30 12 20 23 19 19 20 18 24 20 26 17 18 21 22 24 31 25 32 26 33 34 35 36 37 38 39 40 41 42 1.4485 1.4456 1.659 1.787 1.3315 1.3358 1.332 1.3194 1.4272 1.3079 1.4288 1.3219 1.4251 1.3831 1.0149 1.3429 1.3641 1.357 1.308 1.3352 1.3179 1.3155 1.3225 1.3288 1.3106 1.3941 1.4097 1.3874 1.5141 1.3808 1.0788 1.3665 1.0823 1.4144 1.0795 1.0889 1.0892 1.086 1.09 1.0901 1.0853 1.0896 1.0863 1.0896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 7 7 10 18 23 26 1 1 19 12 12 20 11 19 18 20 1 1 17 16 16 21 5 5 14 10 10 12 11 11 13 17 17 24 2 2 2 3 3 4 8 8 11 14 14 21 23 23 26 9 9 15 5 5 5 34 34 35 8 8 8 37 37 38 9 9 9 40 40 41 1 1 1 1 1 1 5 8 9 10 10 10 11 11 11 12 13 14 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 7 10 16 10 16 16 27 28 29 19 30 30 20 23 23 19 20 24 26 17 18 18 21 22 22 14 16 16 12 13 13 13 15 15 24 31 31 3 4 17 4 17 17 11 25 25 21 32 32 26 33 33 15 25 25 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 120.3464 105.5564 109.4796 106.3572 108.7525 105.2688 119.3876 118.0995 118.8104 121.5441 115.0261 115.0808 110.7761 126.9767 122.2289 100.1242 101.6475 118.26 115.8803 125.0828 117.3706 117.5191 118.4052 124.7161 116.8243 119.6649 117.1408 123.1943 121.6403 119.9537 118.406 109.0451 122.5491 128.4054 118.7199 122.1153 119.1648 106.1512 109.1742 111.9071 106.649 110.3841 112.2629 114.2261 129.0607 116.7128 123.5102 116.5473 119.9278 117.7306 121.7806 120.4887 120.0099 115.107 124.8826 111.4662 111.3904 105.3675 109.6947 109.4008 109.4126 110.9969 110.8184 105.8678 110.0025 109.5063 109.5581 111.6117 105.6404 111.6048 109.2624 109.3619 109.2608 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 7 16 16 6 6 7 7 10 10 27 27 18 18 18 28 28 23 23 23 29 29 26 26 26 1 1 30 30 20 23 12 12 23 23 12 12 20 20 11 11 20 20 19 19 24 24 18 18 26 26 20 20 1 1 18 18 1 1 17 17 16 16 22 22 16 16 16 21 21 21 17 17 31 31 8 8 11 11 23 23 33 33 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 8 8 8 8 8 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 21 21 21 21 23 23 23 23 25 25 25 25 10 10 10 10 10 10 16 16 16 16 16 16 18 18 27 27 27 23 23 28 28 28 26 26 29 29 29 19 19 19 19 12 12 20 20 20 20 23 23 23 23 19 19 19 19 20 20 18 18 24 24 20 20 26 26 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 19 30 19 30 19 30 17 18 17 18 17 18 14 16 34 35 36 11 25 37 38 39 15 25 40 41 42 12 13 12 13 19 19 13 15 13 15 8 25 8 25 10 13 10 12 11 15 5 16 21 32 11 13 9 25 21 22 21 22 5 14 5 14 24 31 24 31 2 3 4 2 3 4 14 32 14 32 26 33 26 33 9 15 9 15 -167.662 -20.9925 63.4156 -149.9149 -51.8885 94.7809 -114.2924 67.6724 19.0244 -159.0108 132.6635 -45.3717 -5.2243 174.7108 63.4131 -59.4714 -178.0163 177.6018 -2.1262 62.1682 -60.3736 -179.086 -0.0493 179.7277 -60.9238 -179.5698 61.7898 -14.9934 165.0797 -161.646 18.427 0.3379 -178.1238 -0.2993 179.9184 178.248 -1.5343 -0.2772 179.4864 -178.5769 1.1866 179.7796 -0.2924 -179.9465 0.1242 0.1084 179.8742 -177.2451 2.824 2.6948 -178.703 0.7239 -179.0135 -179.9341 0.312 -172.4859 10.2888 5.5467 -171.6787 -8.6981 171.2344 173.1147 -6.9527 -0.6283 179.3081 176.8161 -3.2475 39.9723 157.9599 -83.199 -137.2928 -19.3053 99.5359 -3.7778 177.665 176.2838 -2.2733 179.534 -0.396 -0.1882 179.8817 179.6563 -0.5791 -0.4127 179.3519 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 753 A 724 A 1162 753 3316.2365756538 42 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= 724 RedAO= T EigKep= 1.61D-06 NBF= 724 NBsUse= 722 1.00D-06 EigRej= 6.47D-07 NBFU= 722 Berny optimization. local minimum Step number 17 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00342 0.00576 0.00973 0.01058 0.01255 0.01356 0.01472 0.01739 0.01877 0.01885 0.02147 0.02237 0.02273 0.02290 0.02309 0.02339 0.02407 0.02426 0.02504 0.02553 0.02586 0.02608 0.02652 0.02726 0.02865 0.02894 0.03115 0.03989 0.06038 0.10197 0.10221 0.10292 0.10773 0.10787 0.10810 0.10853 0.11087 0.11406 0.11815 0.13648 0.14548 0.15511 0.15896 0.15999 0.16000 0.16001 0.16005 0.16006 0.16012 0.16027 0.16030 0.16068 0.16118 0.19699 0.22476 0.23079 0.23705 0.24151 0.24480 0.24623 0.24897 0.24957 0.24995 0.24999 0.25003 0.25009 0.25057 0.25106 0.25177 0.25827 0.25951 0.26736 0.27235 0.27523 0.28895 0.31326 0.34765 0.34804 0.34814 0.34857 0.34894 0.34954 0.35245 0.35285 0.35363 0.35702 0.35970 0.36093 0.36637 0.37637 0.39209 0.41228 0.41376 0.41642 0.43221 0.45112 0.45841 0.46510 0.48256 0.49146 0.50510 0.51447 0.52201 0.52625 0.55092 0.57981 0.58367 0.58795 0.59326 0.59553 0.60006 0.61384 0.61661 0.62742 0.63135 0.63362 0.65148 0.89328 0.95496 1.00868 -4.54704658e-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 2.76513 2.75151 3.19625 3.42693 2.55080 2.55483 2.54698 2.52197 2.73535 2.49693 2.74194 2.53423 2.73265 2.64536 1.92236 2.58292 2.61047 2.58893 2.50063 2.55265 2.52456 2.50692 2.52132 2.52573 2.50089 2.64898 2.68045 2.63188 2.87714 2.62163 2.04024 2.59565 2.04828 2.67733 2.03775 2.05944 2.05984 2.05499 2.06174 2.06176 2.05333 2.06097 2.05568 2.06094 2.08172 1.83066 1.91774 1.86781 1.91021 1.83829 2.08252 2.05813 2.07155 2.10661 1.92273 1.95307 1.93299 2.22464 2.12544 1.75255 1.78928 2.05933 2.01451 2.19466 2.03389 2.05420 2.06618 2.17802 2.03857 2.08996 2.04235 2.15087 2.13315 2.09390 2.05604 1.89372 2.14526 2.24420 2.07601 2.11449 2.09268 1.85023 1.89111 1.95562 1.85221 1.93934 1.96854 1.99633 2.25192 2.03493 2.15681 2.03187 2.09441 2.06228 2.12510 2.09581 2.09500 2.00423 2.18395 1.92663 1.92545 1.82408 1.92869 1.92832 1.92833 1.91919 1.91868 1.83171 1.93582 1.92820 1.92764 1.92941 1.83007 1.92902 1.92502 1.92352 1.92504 -2.86016 -0.54133 1.19551 -2.76884 -0.83634 1.48249 -2.05766 1.11646 0.25965 -2.84941 2.26233 -0.84672 -0.09777 3.04338 1.12536 -1.01130 -3.08427 -3.14005 0.00145 1.06984 -1.06630 -3.13936 0.00290 -3.13863 -1.06845 3.14026 1.06596 -0.60681 2.54985 -2.91291 0.24376 0.01814 -3.13915 -0.01863 3.12594 3.13761 -0.00100 0.01708 -3.12443 3.14141 -0.00010 -3.13952 -0.01269 3.12924 0.00207 0.00984 -3.13496 -3.10378 0.03828 0.02685 -3.12998 0.00228 -3.13569 3.13900 -0.00267 -3.04905 0.12437 0.05967 -3.05010 -0.11109 3.03004 3.06032 -0.08173 -0.00133 -3.14079 3.11098 -0.02848 0.83061 2.89683 -1.30901 -2.27961 -0.21339 1.86395 -0.04527 3.11207 3.09421 -0.03163 3.14149 0.00072 -0.00020 -3.14097 -3.13997 0.00170 0.00082 -3.14070 -0.00001 -0.00001 0.00002 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 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0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00002 0.00001 -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 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00004 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00000 0.00000 0.00000 -0.00001 -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 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00009 0.00002 0.00009 0.00003 0.00009 0.00002 -0.00002 0.00003 -0.00001 0.00005 0.00000 0.00006 0.00009 0.00015 -0.00021 -0.00021 -0.00020 0.00008 0.00011 -0.00009 -0.00009 -0.00009 -0.00007 0.00005 0.00005 0.00004 0.00004 0.00003 0.00013 0.00011 0.00021 -0.00001 -0.00004 0.00005 -0.00001 0.00008 0.00002 0.00004 0.00002 0.00001 -0.00002 0.00006 -0.00004 -0.00002 0.00007 -0.00007 -0.00001 0.00004 -0.00003 -0.00002 0.00004 0.00001 -0.00006 0.00008 -0.00004 0.00002 0.00005 -0.00003 -0.00000 -0.00006 0.00001 -0.00001 0.00006 -0.00001 0.00002 -0.00004 -0.00001 -0.00005 -0.00003 -0.00004 -0.00002 0.00000 -0.00001 0.00004 -0.00002 0.00002 -0.00005 -0.00004 -0.00005 -0.00001 -0.00002 -0.00007 0.00005 -0.00007 0.00005 2.76512 2.75150 3.19632 3.42690 2.55080 2.55482 2.54699 2.52195 2.73533 2.49693 2.74192 2.53422 2.73263 2.64537 1.92236 2.58291 2.61048 2.58895 2.50064 2.55264 2.52456 2.50693 2.52132 2.52574 2.50089 2.64898 2.68046 2.63188 2.87716 2.62163 2.04024 2.59565 2.04828 2.67734 2.03775 2.05944 2.05984 2.05499 2.06175 2.06176 2.05333 2.06097 2.05568 2.06095 2.08172 1.83064 1.91775 1.86783 1.91021 1.83828 2.08253 2.05814 2.07156 2.10660 1.92269 1.95306 1.93300 2.22465 2.12543 1.75255 1.78928 2.05934 2.01450 2.19466 2.03389 2.05420 2.06619 2.17802 2.03856 2.08997 2.04235 2.15086 2.13314 2.09391 2.05604 1.89371 2.14527 2.24420 2.07600 2.11450 2.09269 1.85025 1.89111 1.95563 1.85221 1.93933 1.96854 1.99633 2.25193 2.03493 2.15681 2.03187 2.09441 2.06228 2.12509 2.09581 2.09500 2.00424 2.18395 1.92665 1.92544 1.82409 1.92869 1.92832 1.92832 1.91920 1.91868 1.83171 1.93581 1.92819 1.92764 1.92941 1.83007 1.92902 1.92502 1.92350 1.92503 -2.86007 -0.54130 1.19561 -2.76881 -0.83626 1.48251 -2.05768 1.11650 0.25964 -2.84936 2.26234 -0.84667 -0.09768 3.04352 1.12515 -1.01150 -3.08447 -3.13997 0.00156 1.06975 -1.06638 -3.13945 0.00283 -3.13858 -1.06841 3.14030 1.06600 -0.60678 2.54998 -2.91280 0.24397 0.01813 -3.13919 -0.01858 3.12593 3.13770 -0.00097 0.01713 -3.12441 3.14142 -0.00012 -3.13946 -0.01273 3.12922 0.00214 0.00977 -3.13497 -3.10374 0.03826 0.02682 -3.12994 0.00229 -3.13576 3.13908 -0.00271 -3.04903 0.12442 0.05963 -3.05010 -0.11115 3.03004 3.06031 -0.08168 -0.00134 -3.14078 3.11094 -0.02850 0.83056 2.89680 -1.30906 -2.27963 -0.21339 1.86394 -0.04523 3.11205 3.09423 -0.03168 3.14145 0.00067 -0.00021 -3.14099 -3.14004 0.00174 0.00076 -3.14065 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.000515 0.000140 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.447730e-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 1 1 1 1 2 3 4 5 5 8 8 9 9 10 10 11 11 11 12 13 13 14 14 15 15 16 16 17 17 21 21 23 24 25 25 27 27 27 28 28 28 29 29 29 6 7 10 16 22 22 22 18 27 23 28 26 29 19 30 12 20 23 19 19 20 18 24 20 26 17 18 21 22 24 31 25 32 26 33 34 35 36 37 38 39 40 41 42 1.4632 1.456 1.6914 1.8135 1.3498 1.352 1.3478 1.3346 1.4475 1.3213 1.451 1.3411 1.4461 1.3999 1.0173 1.3668 1.3814 1.37 1.3233 1.3508 1.3359 1.3266 1.3342 1.3366 1.3234 1.4018 1.4184 1.3927 1.5225 1.3873 1.0796 1.3736 1.0839 1.4168 1.0783 1.0898 1.09 1.0875 1.091 1.091 1.0866 1.0906 1.0878 1.0906 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 7 7 10 18 23 26 1 1 19 12 12 20 11 19 18 20 1 1 17 16 16 21 5 5 14 10 10 12 11 11 13 17 17 24 2 2 2 3 3 4 8 8 11 14 14 21 23 23 26 9 9 15 5 5 5 34 34 35 8 8 8 37 37 38 9 9 9 40 40 41 1 1 1 1 1 1 5 8 9 10 10 10 11 11 11 12 13 14 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 7 10 16 10 16 16 27 28 29 19 30 30 20 23 23 19 20 24 26 17 18 18 21 22 22 14 16 16 12 13 13 13 15 15 24 31 31 3 4 17 4 17 17 11 25 25 21 32 32 26 33 33 15 25 25 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 119.2738 104.8892 109.8785 107.0179 109.4468 105.3264 119.3194 117.9219 118.6912 120.7001 110.1643 111.9027 110.7523 127.4627 121.7788 100.4137 102.5181 117.9912 115.4227 125.7445 116.5334 117.6972 118.3837 124.7914 116.8014 119.7461 117.0182 123.2357 122.2206 119.9716 117.8024 108.502 122.9146 128.5831 118.9464 121.1515 119.9019 106.0103 108.3527 112.049 106.1235 111.116 112.7893 114.3816 129.0257 116.5928 123.576 116.4174 120.0009 118.1597 121.7593 120.081 120.0347 114.834 125.1313 110.3879 110.3199 104.5122 110.5057 110.4845 110.485 109.9617 109.9324 104.9491 110.9144 110.4775 110.4457 110.5468 104.855 110.5245 110.2955 110.2094 110.2965 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 16 16 6 6 7 7 10 10 27 27 18 18 18 28 28 23 23 23 29 29 26 26 26 1 1 30 30 20 23 12 12 23 23 12 12 20 20 11 11 20 20 19 19 24 24 18 18 26 26 20 20 1 1 18 18 1 1 17 17 16 16 22 22 16 16 16 21 21 21 17 17 31 31 8 8 11 11 23 23 33 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 8 8 8 8 8 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 21 21 21 21 23 23 23 23 25 25 25 10 10 10 10 10 10 16 16 16 16 16 16 18 18 27 27 27 23 23 28 28 28 26 26 29 29 29 19 19 19 19 12 12 20 20 20 20 23 23 23 23 19 19 19 19 20 20 18 18 24 24 20 20 26 26 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 19 30 19 30 19 30 17 18 17 18 17 18 14 16 34 35 36 11 25 37 38 39 15 25 40 41 42 12 13 12 13 19 19 13 15 13 15 8 25 8 25 10 13 10 12 11 15 5 16 21 32 11 13 9 25 21 22 21 22 5 14 5 14 24 31 24 31 2 3 4 2 3 4 14 32 14 32 26 33 26 33 9 15 9 -163.8751 -31.0158 68.4979 -158.6428 -47.919 84.9403 -117.8954 63.9687 14.8768 -163.2591 129.6222 -48.5137 -5.6019 174.3727 64.4782 -57.943 -176.7158 -179.9115 0.0831 61.2975 -61.0943 -179.8723 0.1661 -179.8301 -61.2178 179.9235 61.075 -34.7678 146.0958 -166.8975 13.9662 1.0393 -179.86 -1.0676 179.1033 179.7721 -0.0571 0.9788 -179.0166 179.9896 -0.0058 -179.8811 -0.727 179.2925 0.1185 0.5636 -179.6199 -177.8336 2.1935 1.5382 -179.3344 0.1307 -179.662 179.8514 -0.1528 -174.6979 7.1259 3.4186 -174.7577 -6.3653 173.6083 175.3434 -4.683 -0.0762 -179.9541 178.2458 -1.632 47.5902 165.976 -75.001 -130.6122 -12.2264 106.7966 -2.594 178.3084 177.2854 -1.8122 179.9942 0.0411 -0.0112 -179.9643 -179.9068 0.0972 0.047 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0489817719 PCM SMD-Coulomb. 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7.537856 8.030458 7.474503 5.889157 8.590432 8.982449 6.944083 2.092017 4.863882 7.043404 3.958140 4.687325 6.102339 8.196325 5.145184 7.390233 7.124433 7.967390 5.853744 4.999007 7.402740 7.028609 2.688656 7.904815 2.863133 4.226933 9.346063 1.091027 6.280338 7.855467 7.496899 8.335413 2.436705 10.147145 8.788512 9.843012 0.000000 7.351687 7.545572 6.597800 5.428068 8.036525 8.805273 6.932991 2.091660 4.858699 7.049616 3.957667 4.695448 6.100694 7.197235 5.143365 6.775990 6.311017 7.229334 5.856107 4.997983 6.281971 6.359923 2.686832 6.718354 2.859094 4.223341 8.715455 1.091037 6.276706 7.808878 6.245693 6.982037 2.430387 9.381729 8.101056 9.375884 1.797372 0.000000 6.974139 6.796780 6.019046 4.609813 8.283449 8.427794 6.224833 2.024687 6.157511 6.890136 4.285716 4.590174 6.468073 7.652312 6.035196 6.676517 6.125374 7.451968 5.894661 5.569650 6.389389 5.769643 3.230929 7.137853 3.924599 5.321204 9.205612 1.086577 7.563813 7.789836 6.308572 7.582084 3.720032 9.892576 8.773063 9.817411 1.788980 1.788643 0.000000 8.442955 10.592752 10.414288 9.265728 7.268681 9.381672 9.031399 6.292385 2.094651 7.137500 4.955745 6.144533 4.781427 7.305363 2.698309 8.040427 8.604170 7.413643 5.948281 3.967341 8.504985 9.648179 5.017433 7.843096 4.032139 2.717354 6.876443 6.855839 1.090619 7.088736 9.133092 7.987453 4.471042 7.657355 5.883835 7.058351 6.810012 6.566862 7.906901 0.000000 9.773152 11.804059 11.536888 10.263963 8.903289 10.804772 10.177230 6.771736 2.020149 8.441985 5.862439 7.167092 6.083986 8.896193 3.756460 9.459667 9.921488 8.980714 7.169275 5.086265 9.844335 10.815766 5.587182 9.310523 4.342107 3.251837 8.612382 7.029050 1.087817 8.504121 10.376672 9.434779 4.415355 9.417695 7.636416 8.778800 6.738278 6.733865 8.115434 1.787686 0.000000 8.607503 10.943665 10.988750 9.542410 7.877161 9.550948 9.042000 6.289798 2.094366 7.134118 4.954965 6.138729 4.784979 8.288857 2.698334 8.564171 9.215982 8.134098 5.947562 3.967908 9.360382 10.100543 5.015321 8.877009 4.029478 2.716046 7.659791 6.851878 1.090605 7.143142 10.026750 9.189349 4.467742 8.577302 6.797933 7.669144 6.564976 6.802749 7.903612 1.789036 1.787685 0.000000 C14H13F3N6O5S 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 0 421.2472095999998 AuxInfo=1/0/N:16;17;18;19;20;21;22;23;24;25;26;27;28;29;2;3;4;10;11;12;13;14;15;5;6;7;8;9;1;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nS0F0F0F0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1518,-.7713,-1.4816;-4.0906,1.5642,-.4595;-3.5714,2.6906,1.3064;-2.1525,2.5678,-.3148;-1.4788,-2.8164,.4191;-3.1173,-1.8047,-1.8573;-2.2241,.536,-2.1186;1.975,2.7115,-.3407;5.6727,-.0997,.661;-.6412,-1.427,-1.8675;1.9411,.4703,-.6457;.6681,.429,-1.1415;1.5837,-1.6679,-1.0516;-1.5296,-1.639,2.3962;3.7367,-1.0331,-.18;-2.1388,-.5653,.32;-2.4799,.6046,1.0129;-1.7083,-1.6813,1.0824;.5333,-.8714,-1.3465;2.4928,-.7956,-.6073;-2.3088,.6293,2.3949;-3.0671,1.8543,.3715;2.6428,1.5756,-.2422;-1.8115,-.4993,3.0301;3.9243,1.3616,.2034;4.4161,.0329,.2119;-.9212,-3.9499,1.1258;2.6469,3.932,.0647;6.2596,-1.4207,.7018;-.6611,-2.4388,-1.7632;-2.5577,1.5065,2.9729;-1.6456,-.4896,4.1012;4.5506,2.1718,.5412;-1.6172,-4.3027,1.8867;.0342,-3.6821,1.5769;-.7807,-4.7073,.3582;3.5303,4.0943,-.5547;2.9165,3.8751,1.1204;1.9179,4.7209,-.0988;5.6896,-2.0725,1.3649;7.2629,-1.2682,1.0935;6.3057,-1.8497,-.2999; 0.2343360 0.1150620 0.0986705 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= 744 743 744 744 744 MxSgAt= 42 MxSgA2= 42. 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= 724 RedAO= T EigKep= 1.72D-06 NBF= 724 NBsUse= 722 1.00D-06 EigRej= 6.91D-07 NBFU= 722 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= 742 739 739 739 742 MxSgAt= 42 MxSgA2= 42. 1 3.48134402e+00 1.52529905e+00 4.18958702e+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 16 9 9 9 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 -0.004670343 -0.002347500 0.005128261 0.010900738 0.006869932 -0.009324266 0.009098335 -0.011135769 0.007426073 -0.007152935 -0.008051887 -0.010965225 -0.000936870 0.009341556 -0.008318192 0.009758920 0.014312969 -0.002854141 0.004241533 -0.009133106 -0.010465959 0.011307875 -0.002482916 -0.001337089 -0.011283948 -0.009059452 0.002730356 -0.000907895 0.007560818 -0.006969376 -0.002915534 -0.005943753 0.001037767 0.014033567 -0.009147953 -0.001228312 -0.001920389 0.015885486 -0.001151907 -0.005789528 0.005528668 0.008557938 -0.004794989 0.011121552 -0.000827636 0.002378481 -0.001800589 0.001151824 0.000400830 -0.000307324 0.001577235 0.001867803 -0.003907320 -0.002591864 0.003650286 0.007383658 -0.001395176 -0.007827006 -0.000279436 0.000924233 0.000860080 -0.004388090 0.002089118 -0.007329365 0.006712475 0.008812846 -0.007434828 -0.000902385 0.001024475 0.001213898 -0.006892897 0.006342711 -0.004526453 -0.004394717 0.001074132 0.008487967 -0.006919863 -0.000007672 -0.006160243 0.007805793 0.006672188 -0.001938185 -0.011840904 0.002324533 -0.009420372 0.008681266 0.000225437 0.001658040 -0.000255425 0.002847204 0.001341537 -0.000785866 -0.001397276 -0.000112986 -0.000623607 0.001388092 -0.000113975 0.001148403 -0.000120550 0.001720734 -0.000852923 0.000511989 -0.000472061 -0.002142316 -0.000467005 0.000188175 0.000961435 -0.001813123 -0.000880451 0.000814976 -0.001585460 -0.000456167 0.001289951 0.001359064 0.001774207 0.000240124 -0.000306300 0.001766391 -0.000012595 0.001229509 -0.000994164 -0.001668809 0.000326065 0.001389294 -0.000381661 -0.001634520 0.015885486 0.005635362 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1944.10328715185 -1944.10328835557 -0.000001203713 -1944.10328830719 0.000000048374 -1944.10328838948 -0.000000082287 -1944.10328838993 -0.000000000455 -1944.10328839066 -0.000000000723 -1944.10328839038 0.000000000280 -1944.10328839035 0.000000000025 -1944.10328839035 -0.000000000003 -1944.10328839 9 1.938034736007e+03 -1.113959809476e+04 3.974297417521e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245572801 LenY= 4245005039 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) PT217279.900S 2022-06-14T13:26:14.000 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 S F F F 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 0.845678 -0.071639 -0.131838 -0.046194 -0.097649 -0.202721 -0.194426 -0.183250 -0.213984 -0.368631 -0.542901 0.377683 -0.311467 -0.011970 -0.310198 -0.459097 0.697285 -0.850329 -0.199979 0.335587 -0.686187 0.672429 0.017675 0.026798 0.277033 -0.207893 -0.226611 -0.288850 -0.265826 0.359744 0.188785 0.183863 0.191922 0.183521 0.190379 0.188860 0.191392 0.192206 0.199168 0.181969 0.186705 0.182958 -0.00000 -89.10453 -24.72964 -24.72940 -24.72826 -19.19578 -19.18419 -19.17837 -19.15044 -19.14816 -14.43062 -14.37999 -14.35520 -14.34169 -14.33004 -14.32317 -10.45458 -10.31733 -10.30823 -10.29969 -10.29499 -10.29086 -10.25448 -10.25100 -10.23903 -10.22856 -10.22305 -10.21951 -10.20509 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2.45200 2.45559 2.45904 2.47247 2.48206 2.48867 2.49886 2.50191 2.50641 2.52127 2.53218 2.53782 2.54376 2.55012 2.56490 2.58340 2.59610 2.60166 2.61589 2.62669 2.64034 2.64576 2.65455 2.65708 2.67111 2.69212 2.70544 2.72833 2.73181 2.73623 2.73820 2.75241 2.75699 2.76538 2.78139 2.79051 2.80502 2.81154 2.81668 2.82648 2.83094 2.83394 2.84317 2.84889 2.85498 2.86229 2.87615 2.88201 2.88551 2.88837 2.89326 2.91302 2.91965 2.93173 2.95816 2.96027 2.96988 2.98410 2.99530 3.00169 3.00651 3.01190 3.01964 3.03585 3.03699 3.04206 3.07272 3.08414 3.10116 3.10701 3.11629 3.12495 3.14880 3.15661 3.17516 3.21921 3.22444 3.23720 3.23915 3.25710 3.28141 3.33278 3.35393 3.36825 3.37709 3.42012 3.44712 3.48212 3.50216 3.51103 3.53453 3.56717 3.59878 3.62539 3.63877 3.67362 3.68162 3.70067 3.73381 3.73869 3.74238 3.76008 3.76398 3.78229 3.78271 3.78514 3.78665 3.79220 3.79381 3.82961 3.83384 3.87054 3.89020 3.90293 3.90921 3.93700 3.93911 3.94619 3.95515 3.96898 3.99781 4.01728 4.04181 4.07302 4.09242 4.10271 4.11288 4.13305 4.14922 4.16578 4.20134 4.21547 4.26605 4.33641 4.40239 4.47247 4.47598 4.49138 4.65749 4.68782 4.71109 4.91104 4.93063 4.93449 4.99636 5.00538 5.05655 5.07866 5.08827 5.10597 5.13089 5.15812 5.20134 5.21658 5.28478 5.32041 5.38626 5.41053 5.43695 5.45865 5.79474 5.79800 5.81755 6.33079 6.36487 6.37742 6.38574 6.39282 6.46163 6.48566 6.73316 6.75093 8.21730 17.37969 17.45185 17.54425 23.50052 23.66511 23.71775 23.86839 23.89464 23.90704 23.91656 23.92111 23.93109 23.93807 23.94742 24.00062 24.10380 24.10538 35.48066 35.54576 35.62522 35.67323 35.69885 35.74497 49.89483 49.93514 49.94331 49.95319 49.96456 66.74928 66.76729 66.82622 189.33231 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 S F F F 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 0.710236 -0.076891 -0.141517 -0.049619 -0.119332 -0.225632 -0.129713 -0.187954 -0.228688 -0.283187 -0.390808 0.220475 -0.285659 0.025580 -0.282067 -0.489485 0.753315 -0.939371 -0.183053 0.289102 -0.619702 0.599828 -0.035220 0.013382 0.343431 -0.193180 -0.210866 -0.270867 -0.259513 0.349441 0.191068 0.189180 0.193841 0.186248 0.194280 0.193192 0.194945 0.194957 0.200283 0.184539 0.189116 0.185885 -0.00000 3.96108488e+00 8.12921655e-01 4.22392723e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 10.0681 2.0662 10.7362 14.8627 -161.7358 -148.6917 -173.1962 15.4989 -16.0598 0.3175 -0.5279 12.5162 -11.9883 15.4989 -16.0598 0.3175 214.2312 62.1602 67.3647 69.1933 36.9683 78.5353 -4.8550 20.3002 30.5676 -3.8553 -7977.4555 -2918.1936 -1817.2008 -310.7193 13.6165 258.7438 -50.7982 -117.0669 43.6398 -1907.3364 -1826.2404 -924.8912 -100.5229 14.4523 -63.1245 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1944.1032884 1.241E-9 5.535E-6 -5.423689,11.2165742,-5.7928851,6.3857647,13.5646895,6.2709499 C01 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AuxInfo=1/0/N:16;17;18;19;20;21;22;23;24;25;26;27;28;29;2;3;4;10;11;12;13;14;15;5;6;7;8;9;1;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nS0F0F0F0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.0175,1.3481,-1.0116;4.2773,-.801,-.2817;3.867,-2.3302,1.1845;2.5414,-2.113,-.5044;.8896,2.8301,1.1747;2.8052,2.5783,-1.0963;2.3545,.226,-1.8759;-1.4883,-2.9139,-.9267;-5.6735,-.9991,.255;.4389,1.8153,-1.3997;-1.8328,-.682,-.7965;-.5613,-.3359,-1.1594;-1.8356,1.5231,-.7555;1.0366,1.3011,2.8888;-3.8884,.3856,-.2167;1.9405,.7825,.7097;2.4431,-.4324,1.1957;1.2781,1.6366,1.6283;-.6465,.9833,-1.101;-2.6002,.4438,-.5681;2.2021,-.7635,2.5269;3.2762,-1.4148,.3839;-2.3502,-1.9447,-.6746;1.479,.1176,3.3176;-3.6722,-2.0353,-.3131;-4.3901,-.8331,-.0967;.1025,3.6919,2.0308;-1.9561,-4.2834,-.8221;-6.4853,.1737,.493;.2743,2.7746,-1.1039;2.5691,-1.6876,2.9478;1.258,-.1353,4.3482;-4.1637,-2.9875,-.1927;.6818,3.9911,2.904;-.8145,3.1874,2.3355;-.1263,4.5559,1.4115;-2.7611,-4.4577,-1.5376;-2.2901,-4.4856,.1967;-1.0915,-4.8945,-1.0664;-6.077,.7612,1.3162;-7.4663,-.2151,.7572;-6.5503,.7832,-.409; Gaussian 16 GINC-CIBELES2-307 APULGAR Optimization pyroxsulam CONF45 water EM64L-G16RevC.01 120 C1[X(C14H13F3N6O5S)] 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 0 421.2472095999998 AuxInfo=1/0/N:16;17;18;19;20;21;22;23;24;25;26;27;28;29;2;3;4;10;11;12;13;14;15;5;6;7;8;9;1;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nS0F0F0F0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.0175,1.3481,-1.0116;4.2773,-.801,-.2817;3.867,-2.3302,1.1845;2.5414,-2.113,-.5044;.8896,2.8301,1.1747;2.8052,2.5783,-1.0963;2.3545,.226,-1.8759;-1.4883,-2.9139,-.9267;-5.6735,-.9991,.255;.4389,1.8153,-1.3997;-1.8328,-.682,-.7965;-.5613,-.3359,-1.1594;-1.8356,1.5231,-.7555;1.0366,1.3011,2.8889;-3.8884,.3856,-.2167;1.9405,.7825,.7097;2.4431,-.4324,1.1957;1.2781,1.6366,1.6283;-.6465,.9833,-1.101;-2.6002,.4438,-.5681;2.2021,-.7635,2.5269;3.2762,-1.4148,.3839;-2.3502,-1.9447,-.6746;1.479,.1176,3.3176;-3.6722,-2.0353,-.3131;-4.3901,-.8331,-.0967;.1025,3.6919,2.0308;-1.9561,-4.2834,-.8221;-6.4853,.1737,.493;.2743,2.7746,-1.1039;2.5691,-1.6876,2.9478;1.258,-.1353,4.3482;-4.1637,-2.9875,-.1927;.6818,3.9911,2.904;-.8145,3.1874,2.3355;-.1263,4.5559,1.4115;-2.7611,-4.4577,-1.5376;-2.2901,-4.4856,.1967;-1.0915,-4.8945,-1.0664;-6.077,.7612,1.3162;-7.4663,-.2151,.7572;-6.5503,.7832,-.409; Optimization pyroxsulam CONF45 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 32 19 19 19 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 31.9720718 18.9984033 18.9984033 18.9984033 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 0 1 1 1 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 13.6000000 6.7500000 6.7500000 6.7500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/triazolopyrimidine/pyroxsulam/water/CONF45/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 1 1 1 1 2 3 4 5 5 8 8 9 9 10 10 11 11 11 12 13 13 14 14 15 15 16 16 17 17 21 21 23 24 25 25 27 27 27 28 28 28 29 29 29 6 7 10 16 22 22 22 18 27 23 28 26 29 19 30 12 20 23 19 19 20 18 24 20 26 17 18 21 22 24 31 25 32 26 33 34 35 36 37 38 39 40 41 42 1.4632 1.456 1.6914 1.8135 1.3498 1.352 1.3478 1.3346 1.4475 1.3213 1.451 1.3411 1.4461 1.3999 1.0173 1.3668 1.3814 1.37 1.3233 1.3508 1.3359 1.3266 1.3342 1.3366 1.3234 1.4018 1.4184 1.3927 1.5225 1.3873 1.0796 1.3736 1.0839 1.4168 1.0783 1.0898 1.09 1.0875 1.091 1.091 1.0866 1.0906 1.0878 1.0906 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 6 7 7 10 18 23 26 1 1 19 12 12 20 11 19 18 20 1 1 17 16 16 21 5 5 14 10 10 12 11 11 13 17 17 24 2 2 2 3 3 4 8 8 11 14 14 21 23 23 26 9 9 15 5 5 5 34 34 35 8 8 8 37 37 38 9 9 9 40 40 41 1 1 1 1 1 1 5 8 9 10 10 10 11 11 11 12 13 14 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 7 10 16 10 16 16 27 28 29 19 30 30 20 23 23 19 20 24 26 17 18 18 21 22 22 14 16 16 12 13 13 13 15 15 24 31 31 3 4 17 4 17 17 11 25 25 21 32 32 26 33 33 15 25 25 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 119.2738 104.8892 109.8785 107.0179 109.4468 105.3264 119.3194 117.9219 118.6912 120.7001 110.1643 111.9027 110.7523 127.4627 121.7788 100.4137 102.5181 117.9912 115.4227 125.7445 116.5334 117.6972 118.3837 124.7914 116.8014 119.7461 117.0182 123.2357 122.2206 119.9716 117.8024 108.502 122.9146 128.5831 118.9464 121.1515 119.9019 106.0103 108.3527 112.049 106.1235 111.116 112.7893 114.3816 129.0257 116.5928 123.576 116.4174 120.0009 118.1597 121.7593 120.081 120.0347 114.834 125.1313 110.3879 110.3199 104.5122 110.5057 110.4845 110.485 109.9617 109.9324 104.9491 110.9144 110.4775 110.4457 110.5468 104.855 110.5245 110.2955 110.2094 110.2965 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 7 7 16 16 6 6 7 7 10 10 27 27 18 18 18 28 28 23 23 23 29 29 26 26 26 1 1 30 30 20 23 12 12 23 23 12 12 20 20 11 11 20 20 19 19 24 24 18 18 26 26 20 20 1 1 18 18 1 1 17 17 16 16 22 22 16 16 16 21 21 21 17 17 31 31 8 8 11 11 23 23 33 33 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 8 8 8 8 8 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 21 21 21 21 23 23 23 23 25 25 25 25 10 10 10 10 10 10 16 16 16 16 16 16 18 18 27 27 27 23 23 28 28 28 26 26 29 29 29 19 19 19 19 12 12 20 20 20 20 23 23 23 23 19 19 19 19 20 20 18 18 24 24 20 20 26 26 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 19 30 19 30 19 30 17 18 17 18 17 18 14 16 34 35 36 11 25 37 38 39 15 25 40 41 42 12 13 12 13 19 19 13 15 13 15 8 25 8 25 10 13 10 12 11 15 5 16 21 32 11 13 9 25 21 22 21 22 5 14 5 14 24 31 24 31 2 3 4 2 3 4 14 32 14 32 26 33 26 33 9 15 9 15 -163.8751 -31.0158 68.4979 -158.6428 -47.919 84.9403 -117.8954 63.9687 14.8768 -163.2591 129.6222 -48.5137 -5.6019 174.3727 64.4782 -57.943 -176.7158 -179.9115 0.0831 61.2975 -61.0943 -179.8723 0.1661 -179.8301 -61.2178 179.9235 61.075 -34.7678 146.0958 -166.8975 13.9662 1.0393 -179.86 -1.0676 179.1033 179.7721 -0.0571 0.9788 -179.0166 179.9896 -0.0058 -179.8811 -0.727 179.2925 0.1185 0.5636 -179.6199 -177.8336 2.1935 1.5382 -179.3344 0.1307 -179.662 179.8514 -0.1528 -174.6979 7.1259 3.4186 -174.7577 -6.3653 173.6083 175.3434 -4.683 -0.0762 -179.9541 178.2458 -1.632 47.5902 165.976 -75.001 -130.6122 -12.2264 106.7966 -2.594 178.3084 177.2854 -1.8122 179.9942 0.0411 -0.0112 -179.9643 -179.9068 0.0972 0.047 -179.949 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00325 0.00358 0.00418 0.00501 0.00535 0.00706 0.00870 0.00910 0.01126 0.01336 0.01346 0.01443 0.01467 0.01558 0.01863 0.01913 0.01952 0.02032 0.02169 0.02408 0.02528 0.03286 0.03560 0.03791 0.03969 0.04391 0.04550 0.04820 0.05246 0.08137 0.08220 0.08305 0.08315 0.08329 0.08338 0.09555 0.10921 0.10977 0.11322 0.11487 0.11849 0.12349 0.12495 0.12523 0.12659 0.13129 0.14064 0.15967 0.16498 0.17653 0.17937 0.18478 0.18508 0.18655 0.18784 0.18926 0.19039 0.19230 0.20123 0.20189 0.20535 0.20732 0.21683 0.21747 0.22120 0.22552 0.23060 0.23186 0.23401 0.23654 0.24471 0.25052 0.25275 0.25965 0.27964 0.29335 0.29882 0.30371 0.31233 0.31960 0.32400 0.33054 0.33330 0.33642 0.33688 0.33938 0.33940 0.34130 0.34537 0.34646 0.34730 0.35586 0.35628 0.35807 0.35994 0.36661 0.36816 0.37238 0.38189 0.39944 0.40794 0.41980 0.44023 0.44434 0.44667 0.45733 0.46172 0.47902 0.49241 0.50892 0.51027 0.51314 0.52564 0.52759 0.56092 0.56627 0.58370 0.59046 0.59299 0.80467 Angle between quadratic step and forces= 71.45 degrees. 1 2 0.00020548 0.00000004 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 2.76513 2.75151 3.19625 3.42693 2.55080 2.55483 2.54698 2.52197 2.73535 2.49693 2.74194 2.53423 2.73265 2.64536 1.92236 2.58292 2.61047 2.58893 2.50063 2.55265 2.52456 2.50692 2.52132 2.52573 2.50089 2.64898 2.68045 2.63188 2.87714 2.62163 2.04024 2.59565 2.04828 2.67733 2.03775 2.05944 2.05984 2.05499 2.06174 2.06176 2.05333 2.06097 2.05568 2.06094 2.08172 1.83066 1.91774 1.86781 1.91021 1.83829 2.08252 2.05813 2.07155 2.10661 1.92273 1.95307 1.93299 2.22464 2.12544 1.75255 1.78928 2.05933 2.01451 2.19466 2.03389 2.05420 2.06618 2.17802 2.03857 2.08996 2.04235 2.15087 2.13315 2.09390 2.05604 1.89372 2.14526 2.24420 2.07601 2.11449 2.09268 1.85023 1.89111 1.95562 1.85221 1.93934 1.96854 1.99633 2.25192 2.03493 2.15681 2.03187 2.09441 2.06228 2.12510 2.09581 2.09500 2.00423 2.18395 1.92663 1.92545 1.82408 1.92869 1.92832 1.92833 1.91919 1.91868 1.83171 1.93582 1.92820 1.92764 1.92941 1.83007 1.92902 1.92502 1.92352 1.92504 -2.86016 -0.54133 1.19551 -2.76884 -0.83634 1.48249 -2.05766 1.11646 0.25965 -2.84941 2.26233 -0.84672 -0.09777 3.04338 1.12536 -1.01130 -3.08427 -3.14005 0.00145 1.06984 -1.06630 -3.13936 0.00290 -3.13863 -1.06845 3.14026 1.06596 -0.60681 2.54985 -2.91291 0.24376 0.01814 -3.13915 -0.01863 3.12594 3.13761 -0.00100 0.01708 -3.12443 3.14141 -0.00010 -3.13952 -0.01269 3.12924 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0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00002 -0.00003 -0.00001 -0.00001 0.00002 0.00002 0.00001 -0.00001 -0.00002 -0.00001 0.00007 -0.00008 0.00007 -0.00008 0.00007 -0.00008 0.00003 0.00004 0.00005 0.00006 0.00005 0.00006 0.00042 0.00046 -0.00042 -0.00041 -0.00041 0.00018 0.00023 -0.00020 -0.00019 -0.00019 -0.00008 -0.00003 0.00009 0.00008 0.00008 0.00006 0.00012 0.00023 0.00029 -0.00001 -0.00002 0.00003 -0.00001 0.00004 -0.00000 0.00006 0.00001 0.00004 -0.00000 0.00004 -0.00001 -0.00003 0.00003 -0.00003 0.00001 -0.00002 -0.00006 -0.00000 0.00003 0.00001 -0.00004 0.00005 -0.00001 0.00001 0.00008 -0.00000 0.00007 0.00001 0.00005 0.00002 0.00006 -0.00006 -0.00003 -0.00012 -0.00009 -0.00007 -0.00006 -0.00007 -0.00001 0.00000 -0.00000 0.00006 0.00003 0.00003 -0.00000 -0.00005 -0.00004 -0.00000 0.00000 -0.00005 0.00001 -0.00005 0.00000 2.76512 2.75149 3.19634 3.42688 2.55080 2.55482 2.54700 2.52196 2.73531 2.49693 2.74189 2.53422 2.73260 2.64536 1.92237 2.58290 2.61047 2.58895 2.50064 2.55265 2.52456 2.50693 2.52132 2.52574 2.50089 2.64898 2.68046 2.63188 2.87715 2.62163 2.04024 2.59564 2.04828 2.67734 2.03775 2.05944 2.05984 2.05499 2.06175 2.06177 2.05334 2.06098 2.05568 2.06095 2.08173 1.83064 1.91775 1.86782 1.91021 1.83829 2.08255 2.05814 2.07157 2.10660 1.92266 1.95304 1.93300 2.22465 2.12543 1.75256 1.78928 2.05934 2.01451 2.19465 2.03390 2.05419 2.06620 2.17801 2.03857 2.08996 2.04235 2.15087 2.13316 2.09390 2.05603 1.89371 2.14527 2.24420 2.07600 2.11450 2.09268 1.85025 1.89111 1.95561 1.85220 1.93933 1.96855 1.99633 2.25193 2.03493 2.15681 2.03187 2.09441 2.06228 2.12510 2.09580 2.09500 2.00424 2.18395 1.92665 1.92545 1.82409 1.92867 1.92831 1.92831 1.91921 1.91870 1.83173 1.93579 1.92818 1.92763 1.92942 1.83009 1.92903 1.92501 1.92349 1.92502 -2.86009 -0.54141 1.19559 -2.76892 -0.83628 1.48240 -2.05763 1.11650 0.25970 -2.84935 2.26239 -0.84666 -0.09735 3.04384 1.12494 -1.01171 -3.08468 -3.13987 0.00168 1.06964 -1.06648 -3.13956 0.00282 -3.13865 -1.06836 3.14034 1.06604 -0.60675 2.54998 -2.91268 0.24405 0.01813 -3.13917 -0.01861 3.12593 3.13765 -0.00100 0.01714 -3.12441 3.14145 -0.00010 -3.13947 -0.01270 3.12922 0.00210 0.00981 -3.13495 -3.10380 0.03823 0.02684 -3.12994 0.00229 -3.13574 3.13905 -0.00268 -3.04905 0.12445 0.05966 -3.05003 -0.11108 3.03009 3.06034 -0.08167 -0.00139 -3.14082 3.11086 -0.02858 0.83053 2.89676 -1.30909 -2.27962 -0.21339 1.86395 -0.04521 3.11209 3.09425 -0.03163 3.14144 0.00067 -0.00020 -3.14096 -3.14002 0.00170 0.00077 -3.14070 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.000828 0.000205 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.219335e-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 1 1 1 1 2 3 4 5 5 8 8 9 9 10 10 11 11 11 12 13 13 14 14 15 15 16 16 17 17 21 21 23 24 25 25 27 27 27 28 28 28 29 29 29 6 7 10 16 22 22 22 18 27 23 28 26 29 19 30 12 20 23 19 19 20 18 24 20 26 17 18 21 22 24 31 25 32 26 33 34 35 36 37 38 39 40 41 42 1.4632 1.456 1.6914 1.8135 1.3498 1.352 1.3478 1.3346 1.4475 1.3213 1.451 1.3411 1.4461 1.3999 1.0173 1.3668 1.3814 1.37 1.3233 1.3508 1.3359 1.3266 1.3342 1.3366 1.3234 1.4018 1.4184 1.3927 1.5225 1.3873 1.0796 1.3736 1.0839 1.4168 1.0783 1.0898 1.09 1.0875 1.091 1.091 1.0866 1.0906 1.0878 1.0906 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 7 7 10 18 23 26 1 1 19 12 12 20 11 19 18 20 1 1 17 16 16 21 5 5 14 10 10 12 11 11 13 17 17 24 2 2 2 3 3 4 8 8 11 14 14 21 23 23 26 9 9 15 5 5 5 34 34 35 8 8 8 37 37 38 9 9 9 40 40 41 1 1 1 1 1 1 5 8 9 10 10 10 11 11 11 12 13 14 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 7 10 16 10 16 16 27 28 29 19 30 30 20 23 23 19 20 24 26 17 18 18 21 22 22 14 16 16 12 13 13 13 15 15 24 31 31 3 4 17 4 17 17 11 25 25 21 32 32 26 33 33 15 25 25 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 119.2738 104.8892 109.8785 107.0179 109.4468 105.3264 119.3194 117.9219 118.6912 120.7001 110.1643 111.9027 110.7523 127.4627 121.7788 100.4137 102.5181 117.9912 115.4227 125.7445 116.5334 117.6972 118.3837 124.7914 116.8014 119.7461 117.0182 123.2357 122.2206 119.9716 117.8024 108.502 122.9146 128.5831 118.9464 121.1515 119.9019 106.0103 108.3527 112.049 106.1235 111.116 112.7893 114.3816 129.0257 116.5928 123.576 116.4174 120.0009 118.1597 121.7593 120.081 120.0347 114.834 125.1313 110.3879 110.3199 104.5122 110.5057 110.4845 110.485 109.9617 109.9324 104.9491 110.9144 110.4775 110.4457 110.5468 104.855 110.5245 110.2955 110.2094 110.2965 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 16 16 6 6 7 7 10 10 27 27 18 18 18 28 28 23 23 23 29 29 26 26 26 1 1 30 30 20 23 12 12 23 23 12 12 20 20 11 11 20 20 19 19 24 24 18 18 26 26 20 20 1 1 18 18 1 1 17 17 16 16 22 22 16 16 16 21 21 21 17 17 31 31 8 8 11 11 23 23 33 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 8 8 8 8 8 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 21 21 21 21 23 23 23 23 25 25 25 10 10 10 10 10 10 16 16 16 16 16 16 18 18 27 27 27 23 23 28 28 28 26 26 29 29 29 19 19 19 19 12 12 20 20 20 20 23 23 23 23 19 19 19 19 20 20 18 18 24 24 20 20 26 26 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 19 30 19 30 19 30 17 18 17 18 17 18 14 16 34 35 36 11 25 37 38 39 15 25 40 41 42 12 13 12 13 19 19 13 15 13 15 8 25 8 25 10 13 10 12 11 15 5 16 21 32 11 13 9 25 21 22 21 22 5 14 5 14 24 31 24 31 2 3 4 2 3 4 14 32 14 32 26 33 26 33 9 15 9 -163.8751 -31.0158 68.4979 -158.6428 -47.919 84.9403 -117.8954 63.9687 14.8768 -163.2591 129.6222 -48.5137 -5.6019 174.3727 64.4782 -57.943 -176.7158 -179.9115 0.0831 61.2975 -61.0943 -179.8723 0.1661 -179.8301 -61.2178 179.9235 61.075 -34.7678 146.0958 -166.8975 13.9662 1.0393 -179.86 -1.0676 179.1033 179.7721 -0.0571 0.9788 -179.0166 179.9896 -0.0058 -179.8811 -0.727 179.2925 0.1185 0.5636 -179.6199 -177.8336 2.1935 1.5382 -179.3344 0.1307 -179.662 179.8514 -0.1528 -174.6979 7.1259 3.4186 -174.7577 -6.3653 173.6083 175.3434 -4.683 -0.0762 -179.9541 178.2458 -1.632 47.5902 165.976 -75.001 -130.6122 -12.2264 106.7966 -2.594 178.3084 177.2854 -1.8122 179.9942 0.0411 -0.0112 -179.9643 -179.9068 0.0972 0.047 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 753 A 724 A 724 1162 753 111 111 3283.2011844317 42 42 42 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 -0.0488337726 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.202879 0.000000 4.666173 2.157886 0.000000 3.537175 2.187300 2.157877 0.000000 2.871900 5.175197 5.957594 5.475599 0.000000 1.463246 3.774990 5.515658 4.735924 2.981641 0.000000 1.456035 2.700646 4.264695 2.717924 4.270076 2.518874 0.000000 5.519302 6.174335 5.785900 4.130169 6.562287 6.973361 5.052389 0.000000 8.140307 9.967256 9.677633 8.324830 7.653902 9.301203 8.395834 4.751777 0.000000 1.691380 4.777909 5.967789 4.544692 2.803578 2.504738 2.534231 5.128687 6.929651 0.000000 4.358032 6.132957 6.255303 4.611678 4.861237 5.677230 4.418489 2.262155 3.994619 3.429427 0.000000 3.083508 4.939509 5.392608 3.635118 4.192427 4.453131 3.054657 2.749448 5.345544 2.384537 1.366823 0.000000 3.865537 6.556994 7.150615 5.695927 3.586147 4.771449 4.527119 4.453959 4.702367 2.381934 2.205512 2.289801 0.000000 4.022122 4.997380 4.909370 5.043291 2.301693 4.543188 5.059244 6.220919 7.566583 4.360387 5.074256 4.649859 4.645476 0.000000 6.036334 8.251726 8.335726 6.904243 5.544388 7.098303 6.461565 4.141460 2.307919 4.708373 2.387719 3.532529 2.407955 5.893879 0.000000 1.813451 2.991908 3.691308 3.196811 2.347958 2.689653 2.677092 5.300765 7.832848 2.787619 4.318727 3.317129 4.117558 2.415471 5.915345 0.000000 2.867680 2.383921 2.372536 2.392559 3.613555 3.801186 3.142662 5.110578 8.190545 3.975559 4.723847 3.818639 5.093031 2.801805 6.538467 1.401780 0.000000 2.756578 4.311089 4.757568 4.494915 1.334569 3.262229 3.927884 5.906666 7.560297 3.147200 4.575349 3.878877 3.923142 1.326605 5.626894 1.418434 2.413564 0.000000 2.690357 5.300873 6.047656 4.484020 3.308901 3.802464 3.190639 3.990904 5.571254 1.399864 2.067154 1.323277 1.350804 4.341959 3.413028 3.164098 4.101805 3.402970 0.000000 4.726205 6.995086 7.251909 5.742595 4.572744 5.835525 5.128965 3.555157 3.493529 3.436343 1.381402 2.261529 1.335940 5.090328 1.336558 4.729156 5.414158 4.613922 2.095636 0.000000 4.124765 3.492307 2.651060 3.335373 4.057723 4.965777 4.515201 5.492747 8.200122 5.017666 5.228029 4.626832 5.683864 2.398357 6.778026 2.400175 1.392733 2.724311 4.932283 5.839363 0.000000 3.341497 1.349827 1.351956 1.347805 4.933562 4.284603 2.940869 5.163878 8.960303 4.654584 5.294617 4.274607 6.005058 4.320469 7.411727 2.592025 1.522516 3.853812 4.831539 6.236384 2.483946 0.000000 5.480178 6.736896 6.500586 4.897450 6.059203 6.871191 5.318687 1.321320 3.578122 4.737302 1.370002 2.454190 3.506732 5.890942 2.829494 5.269113 5.362843 5.594068 3.414257 2.403859 5.689250 5.749562 0.000000 4.532760 4.650791 4.030428 4.551084 3.506708 5.224589 5.267957 6.000815 7.860373 5.120238 5.341732 4.940875 5.436277 1.334226 6.432135 2.730614 2.394704 2.280675 4.979108 5.643147 1.387305 3.766268 5.903707 0.000000 6.656392 8.044829 7.692149 6.217069 6.833366 7.990961 6.623920 2.432724 2.324147 5.736598 2.334163 3.644383 4.028785 6.599744 2.432411 6.363045 6.499416 6.462023 4.345922 2.712911 6.647584 7.010816 1.373561 6.659779 0.000000 6.830186 8.669423 8.488898 7.060461 6.550587 8.025542 7.055226 3.665940 1.341057 5.659581 2.655568 4.004492 3.537152 6.551108 1.323413 6.583043 6.965837 6.419024 4.280425 2.248664 7.095398 7.703333 2.393893 6.856235 1.416781 0.000000 4.291415 6.554629 7.152092 6.787680 1.447484 4.280589 5.687421 7.410396 7.649851 3.924642 5.556048 5.180838 4.027813 2.706389 5.648851 3.686142 4.815154 2.401701 4.207789 4.960713 4.950251 6.233988 6.716040 4.040519 7.248596 6.721966 0.000000 6.894917 7.160666 6.461458 5.003963 7.917513 8.356389 6.326639 1.450970 5.076016 6.577553 3.603644 4.200222 5.808205 7.342644 5.089195 6.572218 6.185049 7.177186 5.434250 4.777617 6.395021 6.087797 2.376283 6.950344 2.873704 4.284238 8.716774 0.000000 8.714374 10.834416 10.673211 9.365158 7.868294 9.727382 9.151859 6.043147 1.446057 7.363543 4.903125 6.171230 4.999968 7.974334 2.700490 8.450531 8.976498 7.981235 6.106357 4.036500 8.971407 9.890538 4.790653 8.450583 3.666464 2.398236 7.625036 6.489139 0.000000 2.254292 5.429997 6.648487 5.421107 2.360800 2.538476 3.379156 5.958012 7.173858 1.017271 4.059894 3.221334 2.477786 4.323675 4.880860 3.167565 4.502969 3.125297 2.014171 3.739345 5.423752 5.364320 5.417018 5.297223 6.271801 5.982232 3.270658 7.407453 7.416729 0.000000 5.019581 3.759539 2.281860 3.478405 5.135512 5.882866 5.193852 5.742616 8.698546 5.975620 5.865805 5.338048 6.589719 3.359145 7.484005 3.391977 2.158946 3.802321 5.819450 6.604907 1.079649 2.673558 6.114445 2.140939 7.050372 7.643836 5.988558 6.436468 9.564076 6.449243 0.000000 5.612847 5.567375 4.651153 5.394991 4.358920 6.276912 6.330277 6.564088 8.096033 6.124816 6.026605 5.803717 6.194252 2.059570 6.898875 3.813996 3.380956 3.246187 5.879772 6.276179 2.145508 4.628771 6.443670 1.083903 7.045885 7.221112 4.620860 7.366790 8.655429 6.257794 2.467675 0.000000 7.594428 8.720098 8.174441 6.769136 7.826220 8.964421 7.459652 2.775303 2.536444 6.760738 3.333612 4.576304 5.107116 7.411576 3.384376 7.231106 7.218466 7.369703 5.381689 3.789338 7.270921 7.626211 2.146785 7.335220 1.078332 2.168311 8.231539 2.636124 3.981570 7.329970 7.542105 7.625628 0.000000 4.909320 6.785417 7.284310 7.234409 2.093323 4.744210 6.310530 8.189255 8.503482 4.828574 6.469580 6.064671 5.081418 2.713391 6.604939 4.085886 5.058527 2.743517 5.181869 5.950693 5.006051 6.504307 7.565266 3.976260 8.100918 7.615887 1.089810 9.450461 8.470720 4.208250 5.984245 4.409638 9.042687 0.000000 4.754557 6.977412 7.326994 6.886375 2.092644 5.024982 6.045575 6.951443 6.742774 4.171949 5.081218 4.969139 3.656092 2.700184 4.879810 4.002064 5.001446 2.698933 4.086048 4.375737 4.974595 6.459327 6.144701 3.955810 6.515985 5.904668 1.090019 8.190685 6.680963 3.631164 5.965623 4.403007 7.465834 1.791112 0.000000 4.555941 7.138310 7.963405 7.433869 2.016592 4.335120 5.975775 7.944884 7.935197 3.966474 5.934924 5.543372 4.100682 3.758843 5.847740 4.359169 5.615339 3.246806 4.398506 5.191218 5.912881 6.948539 7.180206 5.090077 7.680610 7.035388 1.087452 9.299008 7.777211 3.108145 6.971810 5.705081 8.705037 1.788773 1.788950 0.000000 7.537856 8.030458 7.474503 5.889157 8.590432 8.982449 6.944083 2.092017 4.863882 7.043404 3.958140 4.687325 6.102339 8.196325 5.145184 7.390233 7.124433 7.967390 5.853744 4.999007 7.402740 7.028609 2.688656 7.904815 2.863133 4.226933 9.346063 1.091027 6.280338 7.855467 7.496899 8.335413 2.436705 10.147145 8.788512 9.843012 0.000000 7.351687 7.545572 6.597800 5.428068 8.036525 8.805273 6.932991 2.091660 4.858699 7.049616 3.957667 4.695448 6.100694 7.197235 5.143365 6.775990 6.311017 7.229334 5.856107 4.997983 6.281971 6.359923 2.686832 6.718354 2.859094 4.223341 8.715455 1.091037 6.276706 7.808878 6.245693 6.982037 2.430387 9.381729 8.101056 9.375884 1.797372 0.000000 6.974139 6.796780 6.019046 4.609813 8.283449 8.427794 6.224833 2.024687 6.157511 6.890136 4.285716 4.590174 6.468073 7.652312 6.035196 6.676517 6.125374 7.451968 5.894661 5.569650 6.389389 5.769643 3.230929 7.137853 3.924599 5.321204 9.205612 1.086577 7.563813 7.789836 6.308572 7.582084 3.720032 9.892576 8.773063 9.817411 1.788980 1.788643 0.000000 8.442955 10.592752 10.414288 9.265728 7.268681 9.381672 9.031399 6.292385 2.094651 7.137500 4.955745 6.144533 4.781427 7.305363 2.698309 8.040427 8.604170 7.413643 5.948281 3.967341 8.504985 9.648179 5.017433 7.843096 4.032139 2.717354 6.876443 6.855839 1.090619 7.088736 9.133092 7.987453 4.471042 7.657355 5.883835 7.058351 6.810012 6.566862 7.906901 0.000000 9.773152 11.804059 11.536888 10.263963 8.903289 10.804772 10.177230 6.771736 2.020149 8.441985 5.862439 7.167092 6.083986 8.896193 3.756460 9.459667 9.921488 8.980714 7.169275 5.086265 9.844335 10.815766 5.587182 9.310523 4.342107 3.251837 8.612382 7.029050 1.087817 8.504121 10.376672 9.434779 4.415355 9.417695 7.636416 8.778800 6.738278 6.733865 8.115434 1.787686 0.000000 8.607503 10.943665 10.988750 9.542410 7.877161 9.550948 9.042000 6.289798 2.094366 7.134118 4.954965 6.138729 4.784979 8.288857 2.698334 8.564171 9.215982 8.134098 5.947562 3.967908 9.360382 10.100543 5.015321 8.877009 4.029478 2.716046 7.659791 6.851878 1.090605 7.143142 10.026750 9.189349 4.467742 8.577302 6.797933 7.669144 6.564976 6.802749 7.903612 1.789036 1.787685 0.000000 C14H13F3N6O5S 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 0 421.2472095999998 AuxInfo=1/0/N:16;17;18;19;20;21;22;23;24;25;26;27;28;29;2;3;4;10;11;12;13;14;15;5;6;7;8;9;1;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nS0F0F0F0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1518,-.7713,-1.4816;-4.0906,1.5642,-.4595;-3.5714,2.6906,1.3064;-2.1525,2.5678,-.3148;-1.4788,-2.8164,.4191;-3.1173,-1.8047,-1.8573;-2.2241,.536,-2.1186;1.975,2.7115,-.3407;5.6727,-.0997,.661;-.6412,-1.427,-1.8675;1.9411,.4703,-.6457;.6681,.429,-1.1415;1.5837,-1.6679,-1.0516;-1.5296,-1.639,2.3962;3.7367,-1.0331,-.18;-2.1388,-.5653,.32;-2.4799,.6046,1.0129;-1.7083,-1.6813,1.0824;.5333,-.8714,-1.3465;2.4928,-.7956,-.6073;-2.3088,.6293,2.3949;-3.0671,1.8543,.3715;2.6428,1.5756,-.2422;-1.8115,-.4993,3.0301;3.9243,1.3616,.2034;4.4161,.0329,.2119;-.9212,-3.9499,1.1258;2.6469,3.932,.0647;6.2596,-1.4207,.7018;-.6611,-2.4388,-1.7632;-2.5577,1.5065,2.9729;-1.6456,-.4896,4.1012;4.5506,2.1718,.5412;-1.6172,-4.3027,1.8867;.0342,-3.6821,1.5769;-.7807,-4.7073,.3582;3.5303,4.0943,-.5547;2.9165,3.8751,1.1204;1.9179,4.7209,-.0988;5.6896,-2.0725,1.3649;7.2629,-1.2682,1.0935;6.3057,-1.8497,-.2999; 0.2343360 0.1150620 0.0986705 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= 724 RedAO= T EigKep= 1.72D-06 NBF= 724 NBsUse= 722 1.00D-06 EigRej= 6.91D-07 NBFU= 722 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= 742 739 739 739 742 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1944.10328839033 -1944.10328839 1 1.938034736331e+03 -1.113959809370e+04 3.974297416136e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245572801 LenY= 4245005039 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= 42. Will process 43 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 13028 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 126 IRICut= 315 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 6.78D-14 1.00D-09 XBig12= 2.74D+02 7.45D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 6.78D-14 1.00D-09 XBig12= 7.58D+01 1.32D+00. 126 vectors produced by pass 2 Test12= 6.78D-14 1.00D-09 XBig12= 5.41D-01 6.26D-02. 126 vectors produced by pass 3 Test12= 6.78D-14 1.00D-09 XBig12= 4.24D-03 5.66D-03. 126 vectors produced by pass 4 Test12= 6.78D-14 1.00D-09 XBig12= 1.42D-05 2.22D-04. 117 vectors produced by pass 5 Test12= 6.78D-14 1.00D-09 XBig12= 2.79D-08 8.46D-06. 67 vectors produced by pass 6 Test12= 6.78D-14 1.00D-09 XBig12= 4.99D-11 5.18D-07. 6 vectors produced by pass 7 Test12= 6.78D-14 1.00D-09 XBig12= 8.97D-14 3.45D-08. 2 vectors produced by pass 8 Test12= 6.78D-14 1.00D-09 XBig12= 1.57D-16 1.64D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 822 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 355.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 367.125 -15.796 380.893 44.617 18.791 316.967 378.407 -18.955 415.059 53.726 20.715 343.084 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT160464.200S 2022-06-14T15:17:47.000 -89.10453 -24.72964 -24.72940 -24.72826 -19.19578 -19.18419 -19.17837 -19.15044 -19.14816 -14.43062 -14.37999 -14.35520 -14.34169 -14.33004 -14.32317 -10.45458 -10.31733 -10.30823 -10.29969 -10.29499 -10.29086 -10.25448 -10.25100 -10.23903 -10.22856 -10.22305 -10.21951 -10.20509 -10.19452 -8.16498 -6.12790 -6.12733 -6.12624 -1.33806 -1.24934 -1.24722 -1.15765 -1.13551 -1.11059 -1.10288 -1.09720 -1.04452 -0.98905 -0.97632 -0.96322 -0.92958 -0.87095 -0.86084 -0.81283 -0.80299 -0.75439 -0.75086 -0.73293 -0.72693 -0.71301 -0.68246 -0.66222 -0.65451 -0.64332 -0.63701 -0.61701 -0.61434 -0.59785 -0.58933 -0.58065 -0.55855 -0.54579 -0.53911 -0.53110 -0.52905 -0.52721 -0.52200 -0.50307 -0.49682 -0.49408 -0.49116 -0.48654 -0.48355 -0.48028 -0.47794 -0.46579 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23.91656 23.92111 23.93109 23.93807 23.94742 24.00062 24.10380 24.10538 35.48066 35.54576 35.62522 35.67323 35.69885 35.74497 49.89483 49.93514 49.94331 49.95319 49.96456 66.74928 66.76729 66.82622 189.33231 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 S F F F 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 0.710236 -0.076891 -0.141517 -0.049619 -0.119332 -0.225632 -0.129713 -0.187954 -0.228688 -0.283187 -0.390808 0.220475 -0.285659 0.025580 -0.282067 -0.489485 0.753315 -0.939371 -0.183053 0.289102 -0.619703 0.599828 -0.035220 0.013382 0.343431 -0.193180 -0.210866 -0.270867 -0.259513 0.349441 0.191068 0.189180 0.193841 0.186248 0.194280 0.193192 0.194945 0.194957 0.200283 0.184539 0.189116 0.185885 -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 29 S F F F 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 0.710236 -0.076891 -0.141517 -0.049619 -0.119332 -0.225632 -0.129713 -0.187954 -0.228688 0.066255 -0.390808 0.220475 -0.285659 0.025580 -0.282067 -0.489485 0.753315 -0.939371 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AuxInfo=1/0/N:16;17;18;19;20;21;22;23;24;25;26;27;28;29;2;3;4;10;11;12;13;14;15;5;6;7;8;9;1;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nS0F0F0F0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.0175,1.3481,-1.0116;4.2773,-.801,-.2817;3.867,-2.3302,1.1845;2.5414,-2.113,-.5044;.8896,2.8301,1.1747;2.8052,2.5783,-1.0963;2.3545,.226,-1.8759;-1.4883,-2.9139,-.9267;-5.6735,-.9991,.255;.4389,1.8153,-1.3997;-1.8328,-.682,-.7965;-.5613,-.3359,-1.1594;-1.8356,1.5231,-.7555;1.0366,1.3011,2.8888;-3.8884,.3856,-.2167;1.9405,.7825,.7097;2.4431,-.4324,1.1957;1.2781,1.6366,1.6283;-.6465,.9833,-1.101;-2.6002,.4438,-.5681;2.2021,-.7635,2.5269;3.2762,-1.4148,.3839;-2.3502,-1.9447,-.6746;1.479,.1176,3.3176;-3.6722,-2.0353,-.3131;-4.3901,-.8331,-.0967;.1025,3.6919,2.0308;-1.9561,-4.2834,-.8221;-6.4853,.1737,.493;.2743,2.7746,-1.1039;2.5691,-1.6876,2.9478;1.258,-.1353,4.3482;-4.1637,-2.9875,-.1927;.6818,3.9911,2.904;-.8145,3.1874,2.3355;-.1263,4.5559,1.4115;-2.7611,-4.4577,-1.5376;-2.2901,-4.4856,.1967;-1.0915,-4.8945,-1.0664;-6.077,.7612,1.3162;-7.4663,-.2151,.7572;-6.5503,.7832,-.409; Gaussian 16 14-Jun-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C14H13F3N6O5S)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 421.2472095999998 AuxInfo=1/0/N:16;17;18;19;20;21;22;23;24;25;26;27;28;29;2;3;4;10;11;12;13;14;15;5;6;7;8;9;1;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nS0F0F0F0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.0175,1.3481,-1.0116;4.2773,-.801,-.2817;3.867,-2.3302,1.1845;2.5414,-2.113,-.5044;.8896,2.8301,1.1747;2.8052,2.5783,-1.0963;2.3545,.226,-1.8759;-1.4883,-2.9139,-.9267;-5.6735,-.9991,.255;.4389,1.8153,-1.3997;-1.8328,-.682,-.7965;-.5613,-.3359,-1.1594;-1.8356,1.5231,-.7555;1.0366,1.3011,2.8889;-3.8884,.3856,-.2167;1.9405,.7825,.7097;2.4431,-.4324,1.1957;1.2781,1.6366,1.6283;-.6465,.9833,-1.101;-2.6002,.4438,-.5681;2.2021,-.7635,2.5269;3.2762,-1.4148,.3839;-2.3502,-1.9447,-.6746;1.479,.1176,3.3176;-3.6722,-2.0353,-.3131;-4.3901,-.8331,-.0967;.1025,3.6919,2.0308;-1.9561,-4.2834,-.8221;-6.4853,.1737,.493;.2743,2.7746,-1.1039;2.5691,-1.6876,2.9478;1.258,-.1353,4.3482;-4.1637,-2.9875,-.1927;.6818,3.9911,2.904;-.8145,3.1874,2.3355;-.1263,4.5559,1.4115;-2.7611,-4.4577,-1.5376;-2.2901,-4.4856,.1967;-1.0915,-4.8945,-1.0664;-6.077,.7612,1.3162;-7.4663,-.2151,.7572;-6.5503,.7832,-.409; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/triazolopyr #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction pyroxsulam CONF45 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 32 19 19 19 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 31.9720718 18.9984033 18.9984033 18.9984033 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 0 1 1 1 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 13.6000000 6.7500000 6.7500000 6.7500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 753 A 724 A 724 1162 753 111 111 3283.2011844317 42 42 42 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 -0.0488337726 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.202879 0.000000 4.666173 2.157886 0.000000 3.537175 2.187300 2.157877 0.000000 2.871900 5.175197 5.957594 5.475599 0.000000 1.463246 3.774990 5.515658 4.735924 2.981641 0.000000 1.456035 2.700646 4.264695 2.717924 4.270076 2.518874 0.000000 5.519302 6.174335 5.785900 4.130169 6.562287 6.973361 5.052389 0.000000 8.140307 9.967256 9.677633 8.324830 7.653902 9.301203 8.395834 4.751777 0.000000 1.691380 4.777909 5.967789 4.544692 2.803578 2.504738 2.534231 5.128687 6.929651 0.000000 4.358032 6.132957 6.255303 4.611678 4.861237 5.677230 4.418489 2.262155 3.994619 3.429427 0.000000 3.083508 4.939509 5.392608 3.635118 4.192427 4.453131 3.054657 2.749448 5.345544 2.384537 1.366823 0.000000 3.865537 6.556994 7.150615 5.695927 3.586147 4.771449 4.527119 4.453959 4.702367 2.381934 2.205512 2.289801 0.000000 4.022122 4.997380 4.909370 5.043291 2.301693 4.543188 5.059244 6.220919 7.566583 4.360387 5.074256 4.649859 4.645476 0.000000 6.036334 8.251726 8.335726 6.904243 5.544388 7.098303 6.461565 4.141460 2.307919 4.708373 2.387719 3.532529 2.407955 5.893879 0.000000 1.813451 2.991908 3.691308 3.196811 2.347958 2.689653 2.677092 5.300765 7.832848 2.787619 4.318727 3.317129 4.117558 2.415471 5.915345 0.000000 2.867680 2.383921 2.372536 2.392559 3.613555 3.801186 3.142662 5.110578 8.190545 3.975559 4.723847 3.818639 5.093031 2.801805 6.538467 1.401780 0.000000 2.756578 4.311089 4.757568 4.494915 1.334569 3.262229 3.927884 5.906666 7.560297 3.147200 4.575349 3.878877 3.923142 1.326605 5.626894 1.418434 2.413564 0.000000 2.690357 5.300873 6.047656 4.484020 3.308901 3.802464 3.190639 3.990904 5.571254 1.399864 2.067154 1.323277 1.350804 4.341959 3.413028 3.164098 4.101805 3.402970 0.000000 4.726205 6.995086 7.251909 5.742595 4.572744 5.835525 5.128965 3.555157 3.493529 3.436343 1.381402 2.261529 1.335940 5.090328 1.336558 4.729156 5.414158 4.613922 2.095636 0.000000 4.124765 3.492307 2.651060 3.335373 4.057723 4.965777 4.515201 5.492747 8.200122 5.017666 5.228029 4.626832 5.683864 2.398357 6.778026 2.400175 1.392733 2.724311 4.932283 5.839363 0.000000 3.341497 1.349827 1.351956 1.347805 4.933562 4.284603 2.940869 5.163878 8.960303 4.654584 5.294617 4.274607 6.005058 4.320469 7.411727 2.592025 1.522516 3.853812 4.831539 6.236384 2.483946 0.000000 5.480178 6.736896 6.500586 4.897450 6.059203 6.871191 5.318687 1.321320 3.578122 4.737302 1.370002 2.454190 3.506732 5.890942 2.829494 5.269113 5.362843 5.594068 3.414257 2.403859 5.689250 5.749562 0.000000 4.532760 4.650791 4.030428 4.551084 3.506708 5.224589 5.267957 6.000815 7.860373 5.120238 5.341732 4.940875 5.436277 1.334226 6.432135 2.730614 2.394704 2.280675 4.979108 5.643147 1.387305 3.766268 5.903707 0.000000 6.656392 8.044829 7.692149 6.217069 6.833366 7.990961 6.623920 2.432724 2.324147 5.736598 2.334163 3.644383 4.028785 6.599744 2.432411 6.363045 6.499416 6.462023 4.345922 2.712911 6.647584 7.010816 1.373561 6.659779 0.000000 6.830186 8.669423 8.488898 7.060461 6.550587 8.025542 7.055226 3.665940 1.341057 5.659581 2.655568 4.004492 3.537152 6.551108 1.323413 6.583043 6.965837 6.419024 4.280425 2.248664 7.095398 7.703333 2.393893 6.856235 1.416781 0.000000 4.291415 6.554629 7.152092 6.787680 1.447484 4.280589 5.687421 7.410396 7.649851 3.924642 5.556048 5.180838 4.027813 2.706389 5.648851 3.686142 4.815154 2.401701 4.207789 4.960713 4.950251 6.233988 6.716040 4.040519 7.248596 6.721966 0.000000 6.894917 7.160666 6.461458 5.003963 7.917513 8.356389 6.326639 1.450970 5.076016 6.577553 3.603644 4.200222 5.808205 7.342644 5.089195 6.572218 6.185049 7.177186 5.434250 4.777617 6.395021 6.087797 2.376283 6.950344 2.873704 4.284238 8.716774 0.000000 8.714374 10.834416 10.673211 9.365158 7.868294 9.727382 9.151859 6.043147 1.446057 7.363543 4.903125 6.171230 4.999968 7.974334 2.700490 8.450531 8.976498 7.981235 6.106357 4.036500 8.971407 9.890538 4.790653 8.450583 3.666464 2.398236 7.625036 6.489139 0.000000 2.254292 5.429997 6.648487 5.421107 2.360800 2.538476 3.379156 5.958012 7.173858 1.017271 4.059894 3.221334 2.477786 4.323675 4.880860 3.167565 4.502969 3.125297 2.014171 3.739345 5.423752 5.364320 5.417018 5.297223 6.271801 5.982232 3.270658 7.407453 7.416729 0.000000 5.019581 3.759539 2.281860 3.478405 5.135512 5.882866 5.193852 5.742616 8.698546 5.975620 5.865805 5.338048 6.589719 3.359145 7.484005 3.391977 2.158946 3.802321 5.819450 6.604907 1.079649 2.673558 6.114445 2.140939 7.050372 7.643836 5.988558 6.436468 9.564076 6.449243 0.000000 5.612847 5.567375 4.651153 5.394991 4.358920 6.276912 6.330277 6.564088 8.096033 6.124816 6.026605 5.803717 6.194252 2.059570 6.898875 3.813996 3.380956 3.246187 5.879772 6.276179 2.145508 4.628771 6.443670 1.083903 7.045885 7.221112 4.620860 7.366790 8.655429 6.257794 2.467675 0.000000 7.594428 8.720098 8.174441 6.769136 7.826220 8.964421 7.459652 2.775303 2.536444 6.760738 3.333612 4.576304 5.107116 7.411576 3.384376 7.231106 7.218466 7.369703 5.381689 3.789338 7.270921 7.626211 2.146785 7.335220 1.078332 2.168311 8.231539 2.636124 3.981570 7.329970 7.542105 7.625628 0.000000 4.909320 6.785417 7.284310 7.234409 2.093323 4.744210 6.310530 8.189255 8.503482 4.828574 6.469580 6.064671 5.081418 2.713391 6.604939 4.085886 5.058527 2.743517 5.181869 5.950693 5.006051 6.504307 7.565266 3.976260 8.100918 7.615887 1.089810 9.450461 8.470720 4.208250 5.984245 4.409638 9.042687 0.000000 4.754557 6.977412 7.326994 6.886375 2.092644 5.024982 6.045575 6.951443 6.742774 4.171949 5.081218 4.969139 3.656092 2.700184 4.879810 4.002064 5.001446 2.698933 4.086048 4.375737 4.974595 6.459327 6.144701 3.955810 6.515985 5.904668 1.090019 8.190685 6.680963 3.631164 5.965623 4.403007 7.465834 1.791112 0.000000 4.555941 7.138310 7.963405 7.433869 2.016592 4.335120 5.975775 7.944884 7.935197 3.966474 5.934924 5.543372 4.100682 3.758843 5.847740 4.359169 5.615339 3.246806 4.398506 5.191218 5.912881 6.948539 7.180206 5.090077 7.680610 7.035388 1.087452 9.299008 7.777211 3.108145 6.971810 5.705081 8.705037 1.788773 1.788950 0.000000 7.537856 8.030458 7.474503 5.889157 8.590432 8.982449 6.944083 2.092017 4.863882 7.043404 3.958140 4.687325 6.102339 8.196325 5.145184 7.390233 7.124433 7.967390 5.853744 4.999007 7.402740 7.028609 2.688656 7.904815 2.863133 4.226933 9.346063 1.091027 6.280338 7.855467 7.496899 8.335413 2.436705 10.147145 8.788512 9.843012 0.000000 7.351687 7.545572 6.597800 5.428068 8.036525 8.805273 6.932991 2.091660 4.858699 7.049616 3.957667 4.695448 6.100694 7.197235 5.143365 6.775990 6.311017 7.229334 5.856107 4.997983 6.281971 6.359923 2.686832 6.718354 2.859094 4.223341 8.715455 1.091037 6.276706 7.808878 6.245693 6.982037 2.430387 9.381729 8.101056 9.375884 1.797372 0.000000 6.974139 6.796780 6.019046 4.609813 8.283449 8.427794 6.224833 2.024687 6.157511 6.890136 4.285716 4.590174 6.468073 7.652312 6.035196 6.676517 6.125374 7.451968 5.894661 5.569650 6.389389 5.769643 3.230929 7.137853 3.924599 5.321204 9.205612 1.086577 7.563813 7.789836 6.308572 7.582084 3.720032 9.892576 8.773063 9.817411 1.788980 1.788643 0.000000 8.442955 10.592752 10.414288 9.265728 7.268681 9.381672 9.031399 6.292385 2.094651 7.137500 4.955745 6.144533 4.781427 7.305363 2.698309 8.040427 8.604170 7.413643 5.948281 3.967341 8.504985 9.648179 5.017433 7.843096 4.032139 2.717354 6.876443 6.855839 1.090619 7.088736 9.133092 7.987453 4.471042 7.657355 5.883835 7.058351 6.810012 6.566862 7.906901 0.000000 9.773152 11.804059 11.536888 10.263963 8.903289 10.804772 10.177230 6.771736 2.020149 8.441985 5.862439 7.167092 6.083986 8.896193 3.756460 9.459667 9.921488 8.980714 7.169275 5.086265 9.844335 10.815766 5.587182 9.310523 4.342107 3.251837 8.612382 7.029050 1.087817 8.504121 10.376672 9.434779 4.415355 9.417695 7.636416 8.778800 6.738278 6.733865 8.115434 1.787686 0.000000 8.607503 10.943665 10.988750 9.542410 7.877161 9.550948 9.042000 6.289798 2.094366 7.134118 4.954965 6.138729 4.784979 8.288857 2.698334 8.564171 9.215982 8.134098 5.947562 3.967908 9.360382 10.100543 5.015321 8.877009 4.029478 2.716046 7.659791 6.851878 1.090605 7.143142 10.026750 9.189349 4.467742 8.577302 6.797933 7.669144 6.564976 6.802749 7.903612 1.789036 1.787685 0.000000 C14H13F3N6O5S 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 0 421.2472095999998 AuxInfo=1/0/N:16;17;18;19;20;21;22;23;24;25;26;27;28;29;2;3;4;10;11;12;13;14;15;5;6;7;8;9;1;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nS0F0F0F0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1518,-.7713,-1.4816;-4.0906,1.5642,-.4595;-3.5714,2.6906,1.3064;-2.1525,2.5678,-.3148;-1.4788,-2.8164,.4191;-3.1173,-1.8047,-1.8573;-2.2241,.536,-2.1186;1.975,2.7115,-.3407;5.6727,-.0997,.661;-.6412,-1.427,-1.8675;1.9411,.4703,-.6457;.6681,.429,-1.1415;1.5837,-1.6679,-1.0516;-1.5296,-1.639,2.3962;3.7367,-1.0331,-.18;-2.1388,-.5653,.32;-2.4799,.6046,1.0129;-1.7083,-1.6813,1.0824;.5333,-.8714,-1.3465;2.4928,-.7956,-.6073;-2.3088,.6293,2.3949;-3.0671,1.8543,.3715;2.6428,1.5756,-.2422;-1.8115,-.4993,3.0301;3.9243,1.3616,.2034;4.4161,.0329,.2119;-.9212,-3.9499,1.1258;2.6469,3.932,.0647;6.2596,-1.4207,.7018;-.6611,-2.4388,-1.7632;-2.5577,1.5065,2.9729;-1.6456,-.4896,4.1012;4.5506,2.1718,.5412;-1.6172,-4.3027,1.8867;.0342,-3.6821,1.5769;-.7807,-4.7073,.3582;3.5303,4.0943,-.5547;2.9165,3.8751,1.1204;1.9179,4.7209,-.0988;5.6896,-2.0725,1.3649;7.2629,-1.2682,1.0935;6.3057,-1.8497,-.2999; 0.2343360 0.1150620 0.0986705 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= 724 RedAO= T EigKep= 1.72D-06 NBF= 724 NBsUse= 722 1.00D-06 EigRej= 6.91D-07 NBFU= 722 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= 742 738 739 739 742 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1944.10328839018 -1944.10328839 1 1.938034736174e+03 -1.113959809506e+04 3.974297417656e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245572801 LenY= 4245005039 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. PT1383.700S 2022-06-14T15:18:50.000 -89.10453 -24.72964 -24.72940 -24.72826 -19.19578 -19.18419 -19.17837 -19.15044 -19.14816 -14.43062 -14.37999 -14.35520 -14.34169 -14.33004 -14.32317 -10.45458 -10.31733 -10.30823 -10.29969 -10.29499 -10.29086 -10.25448 -10.25100 -10.23903 -10.22856 -10.22305 -10.21951 -10.20509 -10.19452 -8.16498 -6.12790 -6.12733 -6.12624 -1.33806 -1.24934 -1.24722 -1.15765 -1.13551 -1.11059 -1.10288 -1.09720 -1.04452 -0.98905 -0.97632 -0.96322 -0.92958 -0.87095 -0.86084 -0.81283 -0.80299 -0.75439 -0.75086 -0.73293 -0.72693 -0.71301 -0.68246 -0.66222 -0.65451 -0.64332 -0.63701 -0.61701 -0.61434 -0.59785 -0.58933 -0.58065 -0.55855 -0.54579 -0.53911 -0.53110 -0.52905 -0.52721 -0.52200 -0.50307 -0.49682 -0.49408 -0.49116 -0.48654 -0.48355 -0.48028 -0.47794 -0.46579 -0.45742 -0.44957 -0.44605 -0.44257 -0.43414 -0.43250 -0.43162 -0.42757 -0.41630 -0.41233 -0.39572 -0.39209 -0.38058 -0.37595 -0.37308 -0.36826 -0.36503 -0.35915 -0.35632 -0.35289 -0.34445 -0.33764 -0.32532 -0.31674 -0.30619 -0.30361 -0.30031 -0.27017 -0.25888 -0.25352 -0.08621 -0.04572 -0.04100 -0.02798 -0.00304 0.00713 0.01052 0.01431 0.01715 0.02381 0.02613 0.02643 0.03159 0.03580 0.03987 0.04179 0.04445 0.04750 0.05178 0.05640 0.05891 0.05945 0.06142 0.06570 0.06902 0.07093 0.07158 0.07306 0.07978 0.08501 0.08713 0.09341 0.09570 0.09817 0.09858 0.10255 0.10329 0.10805 0.11276 0.11306 0.11599 0.11772 0.12325 0.12439 0.12939 0.13399 0.13567 0.13942 0.14226 0.14714 0.14783 0.15027 0.15116 0.15253 0.15423 0.15977 0.16030 0.16359 0.16566 0.16823 0.17308 0.17840 0.18002 0.18492 0.18742 0.18865 0.19123 0.19466 0.19781 0.20219 0.20324 0.20492 0.20794 0.21166 0.21328 0.21698 0.21921 0.21997 0.22073 0.22571 0.22698 0.23056 0.23241 0.23491 0.23672 0.23883 0.24219 0.24473 0.24693 0.24911 0.25534 0.25624 0.25812 0.25926 0.26535 0.26877 0.27050 0.27258 0.27461 0.27826 0.28131 0.28296 0.28715 0.28813 0.29206 0.29486 0.29662 0.29958 0.30341 0.30668 0.30960 0.31321 0.31612 0.31786 0.32107 0.32535 0.32999 0.33255 0.33486 0.33703 0.34317 0.34389 0.34823 0.35139 0.35253 0.35672 0.35784 0.36048 0.36577 0.36919 0.37355 0.38109 0.38343 0.39021 0.39276 0.39319 0.39563 0.39836 0.40297 0.40617 0.40864 0.41241 0.41709 0.41812 0.42015 0.42585 0.43056 0.43681 0.44254 0.44536 0.44666 0.45245 0.45705 0.46572 0.47003 0.47532 0.48465 0.48648 0.49186 0.49486 0.50610 0.51215 0.51894 0.52219 0.52471 0.53108 0.53691 0.54139 0.54545 0.55020 0.55388 0.56097 0.56421 0.57475 0.57802 0.58113 0.58522 0.59458 0.60016 0.60162 0.61177 0.61564 0.61882 0.62413 0.63038 0.63416 0.64531 0.64917 0.65429 0.65972 0.66625 0.67256 0.67788 0.68134 0.68544 0.68764 0.69318 0.70561 0.70966 0.71434 0.71843 0.72028 0.73714 0.74310 0.74437 0.75342 0.75579 0.76775 0.77237 0.77596 0.78050 0.79118 0.79522 0.80516 0.81000 0.82384 0.83322 0.84236 0.85540 0.85865 0.86460 0.87352 0.88430 0.89131 0.89539 0.90149 0.91122 0.91702 0.92574 0.93240 0.93832 0.94036 0.94294 0.95464 0.95825 0.97096 0.97333 0.98075 0.98449 0.98848 0.99226 0.99864 1.00649 1.01056 1.01191 1.01828 1.02558 1.03546 1.03875 1.04549 1.04880 1.05406 1.06622 1.06789 1.07028 1.07768 1.08056 1.08625 1.10297 1.10638 1.11384 1.12400 1.13164 1.13571 1.13831 1.14044 1.15617 1.16351 1.18228 1.18884 1.19202 1.20132 1.20650 1.21032 1.22738 1.23441 1.23892 1.24506 1.24833 1.25439 1.26075 1.26939 1.27147 1.29394 1.29508 1.29789 1.30845 1.32549 1.34393 1.34700 1.35895 1.36638 1.38006 1.38776 1.39499 1.39808 1.41669 1.42159 1.42534 1.43485 1.43880 1.44029 1.44858 1.45517 1.45874 1.46679 1.47207 1.48233 1.49527 1.49710 1.50284 1.51330 1.51639 1.52063 1.52629 1.54234 1.54885 1.55411 1.55581 1.56094 1.57045 1.57628 1.58788 1.59118 1.59748 1.60115 1.61070 1.62638 1.63187 1.64443 1.64877 1.65950 1.66789 1.66941 1.67543 1.68645 1.69280 1.70615 1.71004 1.71365 1.72203 1.72531 1.74238 1.74623 1.74708 1.75718 1.77727 1.78069 1.78210 1.79417 1.79628 1.80431 1.82180 1.82815 1.84335 1.85395 1.86170 1.87047 1.88307 1.88560 1.89115 1.90091 1.92095 1.92585 1.93489 1.95887 1.95988 1.96946 1.97631 1.98401 1.99340 2.00000 2.00744 2.02769 2.03591 2.04628 2.05135 2.05603 2.06755 2.07391 2.08585 2.09410 2.10944 2.11477 2.11709 2.13574 2.14256 2.14324 2.16130 2.18193 2.19032 2.20411 2.21204 2.22808 2.23765 2.24214 2.25396 2.28152 2.33194 2.34957 2.36022 2.37732 2.38506 2.40494 2.42494 2.44673 2.45200 2.45559 2.45904 2.47247 2.48206 2.48867 2.49886 2.50191 2.50641 2.52127 2.53218 2.53782 2.54376 2.55012 2.56490 2.58340 2.59610 2.60166 2.61589 2.62669 2.64034 2.64576 2.65455 2.65708 2.67111 2.69212 2.70544 2.72833 2.73181 2.73623 2.73820 2.75241 2.75699 2.76538 2.78139 2.79051 2.80502 2.81154 2.81668 2.82648 2.83094 2.83394 2.84317 2.84889 2.85498 2.86229 2.87615 2.88201 2.88551 2.88837 2.89326 2.91302 2.91965 2.93173 2.95816 2.96027 2.96988 2.98410 2.99530 3.00169 3.00651 3.01190 3.01964 3.03585 3.03699 3.04206 3.07272 3.08414 3.10116 3.10701 3.11629 3.12495 3.14880 3.15661 3.17516 3.21921 3.22444 3.23720 3.23915 3.25710 3.28141 3.33278 3.35393 3.36825 3.37709 3.42012 3.44712 3.48212 3.50216 3.51103 3.53453 3.56717 3.59878 3.62539 3.63877 3.67362 3.68162 3.70067 3.73381 3.73869 3.74238 3.76008 3.76398 3.78229 3.78271 3.78514 3.78665 3.79220 3.79381 3.82961 3.83384 3.87054 3.89020 3.90293 3.90921 3.93700 3.93911 3.94619 3.95515 3.96898 3.99781 4.01728 4.04181 4.07302 4.09242 4.10271 4.11288 4.13305 4.14922 4.16578 4.20134 4.21547 4.26605 4.33641 4.40239 4.47247 4.47598 4.49138 4.65749 4.68782 4.71109 4.91104 4.93063 4.93449 4.99636 5.00538 5.05655 5.07866 5.08827 5.10597 5.13089 5.15812 5.20134 5.21658 5.28478 5.32041 5.38626 5.41053 5.43695 5.45865 5.79474 5.79800 5.81755 6.33079 6.36487 6.37742 6.38574 6.39282 6.46163 6.48566 6.73316 6.75093 8.21730 17.37969 17.45185 17.54425 23.50052 23.66511 23.71775 23.86839 23.89464 23.90704 23.91656 23.92111 23.93109 23.93807 23.94742 24.00062 24.10380 24.10538 35.48066 35.54576 35.62522 35.67323 35.69885 35.74497 49.89483 49.93514 49.94331 49.95319 49.96456 66.74928 66.76729 66.82622 189.33231 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 S F F F 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 0.710237 -0.076891 -0.141517 -0.049619 -0.119332 -0.225632 -0.129713 -0.187954 -0.228688 -0.283187 -0.390808 0.220475 -0.285660 0.025580 -0.282067 -0.489485 0.753315 -0.939371 -0.183053 0.289102 -0.619702 0.599828 -0.035220 0.013382 0.343431 -0.193180 -0.210866 -0.270867 -0.259513 0.349441 0.191068 0.189180 0.193841 0.186248 0.194280 0.193192 0.194945 0.194957 0.200283 0.184539 0.189116 0.185885 -0.00000 10.0681 2.0662 10.7362 14.8627 -161.7358 -148.6917 -173.1962 15.4989 -16.0598 0.3175 -0.5279 12.5162 -11.9883 15.4989 -16.0598 0.3175 214.2311 62.1602 67.3647 69.1933 36.9683 78.5353 -4.8550 20.3002 30.5676 -3.8553 -7977.4556 -2918.1936 -1817.2008 -310.7193 13.6165 258.7438 -50.7982 -117.0669 43.6398 -1907.3364 -1826.2404 -924.8912 -100.5229 14.4523 -63.1245 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-307 APULGAR 2022-06-14T00:00:00.000 0 Wavefunction pyroxsulam CONF45 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1944.1032884 RMSD=4.944e-09 Dipole=-3.9854151,-2.2801432,3.6207745 Quadrupole=-5.4236898,11.2165748,-5.7928849,6.3857658,13.5646898,6.2709501 PG=C01 [X(C14H13F3N6O5S1)] 0 2.0174660678 1.3481394417 -1.0115538871 0 4.2773230022 -0.8010137902 -0.2817442821 0 3.866990707 -2.3301548221 1.1844844525 0 2.5414403296 -2.1130479591 -0.5043658444 0 0.8895857389 2.8300670061 1.1746730162 0 2.8052093515 2.5783316255 -1.0962741329 0 2.3544713843 0.2259547041 -1.8759425299 0 -1.4882611879 -2.9139462205 -0.9267003485 0 -5.6734979839 -0.9990829874 0.2550238776 0 0.4388914469 1.8153055457 -1.3996586089 0 -1.8328334635 -0.6819820143 -0.7965109099 0 -0.5612971451 -0.3359490217 -1.1593640249 0 -1.8356108771 1.5231474358 -0.7555381532 0 1.0365961853 1.3010872961 2.8888496 0 -3.8883792923 0.3855975031 -0.2166782429 0 1.9404737904 0.7825421062 0.7097177979 0 2.4430943312 -0.4324397732 1.1956994295 0 1.2781371887 1.6366207239 1.6283119273 0 -0.6465361443 0.9832886483 -1.1009725556 0 -2.600159136 0.4437654987 -0.5680923949 0 2.202112862 -0.7635327613 2.5268680819 0 3.2762283325 -1.4147788541 0.3839395355 0 -2.3501539897 -1.9446851703 -0.6745871645 0 1.4790395272 0.1176409787 3.3176360543 0 -3.6721995603 -2.0352677009 -0.3131176548 0 -4.3900645527 -0.833146275 -0.0966840754 0 0.102476287 3.6918515434 2.0308248941 0 -1.9561312387 -4.2834249591 -0.8221104669 0 -6.4853091202 0.1736881683 0.4930374131 0 0.2743444473 2.7746162113 -1.1038749534 0 2.5690522236 -1.687550989 2.9478057487 0 1.2580025752 -0.1352860592 4.3481774753 0 -4.1637425131 -2.9874728846 -0.1927387795 0 0.6817828893 3.9911366806 2.9040475574 0 -0.8145046193 3.1874154365 2.3355077965 0 -0.1262668869 4.555932107 1.4114760526 0 -2.7611307948 -4.4576808392 -1.5376172334 0 -2.2900576245 -4.4856123269 0.1966999752 0 -1.0914962975 -4.8944528263 -1.0664488921 0 -6.077021881 0.761231285 1.3161677366 0 -7.4663169942 -0.2151217033 0.7572251935 0 -6.5503166795 0.783232663 -0.4089871598 Gaussian 16 14-Jun-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C14H13F3N6O5S)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 421.2472095999998 AuxInfo=1/0/N:16;17;18;19;20;21;22;23;24;25;26;27;28;29;2;3;4;10;11;12;13;14;15;5;6;7;8;9;1;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nS0F0F0F0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.0175,1.3481,-1.0116;4.2773,-.801,-.2817;3.867,-2.3302,1.1845;2.5414,-2.113,-.5044;.8896,2.8301,1.1747;2.8052,2.5783,-1.0963;2.3545,.226,-1.8759;-1.4883,-2.9139,-.9267;-5.6735,-.9991,.255;.4389,1.8153,-1.3997;-1.8328,-.682,-.7965;-.5613,-.3359,-1.1594;-1.8356,1.5231,-.7555;1.0366,1.3011,2.8889;-3.8884,.3856,-.2167;1.9405,.7825,.7097;2.4431,-.4324,1.1957;1.2781,1.6366,1.6283;-.6465,.9833,-1.101;-2.6002,.4438,-.5681;2.2021,-.7635,2.5269;3.2762,-1.4148,.3839;-2.3502,-1.9447,-.6746;1.479,.1176,3.3176;-3.6722,-2.0353,-.3131;-4.3901,-.8331,-.0967;.1025,3.6919,2.0308;-1.9561,-4.2834,-.8221;-6.4853,.1737,.493;.2743,2.7746,-1.1039;2.5691,-1.6876,2.9478;1.258,-.1353,4.3482;-4.1637,-2.9875,-.1927;.6818,3.9911,2.904;-.8145,3.1874,2.3355;-.1263,4.5559,1.4115;-2.7611,-4.4577,-1.5376;-2.2901,-4.4856,.1967;-1.0915,-4.8945,-1.0664;-6.077,.7612,1.3162;-7.4663,-.2151,.7572;-6.5503,.7832,-.409; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/triazolopyr #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum pyroxsulam CONF45 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 32 19 19 19 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 31.9720718 18.9984033 18.9984033 18.9984033 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 0 1 1 1 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 13.6000000 6.7500000 6.7500000 6.7500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 753 A 724 A 724 1162 753 111 111 3283.2011844317 42 42 42 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 -0.0488337726 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.202879 0.000000 4.666173 2.157886 0.000000 3.537175 2.187300 2.157877 0.000000 2.871900 5.175197 5.957594 5.475599 0.000000 1.463246 3.774990 5.515658 4.735924 2.981641 0.000000 1.456035 2.700646 4.264695 2.717924 4.270076 2.518874 0.000000 5.519302 6.174335 5.785900 4.130169 6.562287 6.973361 5.052389 0.000000 8.140307 9.967256 9.677633 8.324830 7.653902 9.301203 8.395834 4.751777 0.000000 1.691380 4.777909 5.967789 4.544692 2.803578 2.504738 2.534231 5.128687 6.929651 0.000000 4.358032 6.132957 6.255303 4.611678 4.861237 5.677230 4.418489 2.262155 3.994619 3.429427 0.000000 3.083508 4.939509 5.392608 3.635118 4.192427 4.453131 3.054657 2.749448 5.345544 2.384537 1.366823 0.000000 3.865537 6.556994 7.150615 5.695927 3.586147 4.771449 4.527119 4.453959 4.702367 2.381934 2.205512 2.289801 0.000000 4.022122 4.997380 4.909370 5.043291 2.301693 4.543188 5.059244 6.220919 7.566583 4.360387 5.074256 4.649859 4.645476 0.000000 6.036334 8.251726 8.335726 6.904243 5.544388 7.098303 6.461565 4.141460 2.307919 4.708373 2.387719 3.532529 2.407955 5.893879 0.000000 1.813451 2.991908 3.691308 3.196811 2.347958 2.689653 2.677092 5.300765 7.832848 2.787619 4.318727 3.317129 4.117558 2.415471 5.915345 0.000000 2.867680 2.383921 2.372536 2.392559 3.613555 3.801186 3.142662 5.110578 8.190545 3.975559 4.723847 3.818639 5.093031 2.801805 6.538467 1.401780 0.000000 2.756578 4.311089 4.757568 4.494915 1.334569 3.262229 3.927884 5.906666 7.560297 3.147200 4.575349 3.878877 3.923142 1.326605 5.626894 1.418434 2.413564 0.000000 2.690357 5.300873 6.047656 4.484020 3.308901 3.802464 3.190639 3.990904 5.571254 1.399864 2.067154 1.323277 1.350804 4.341959 3.413028 3.164098 4.101805 3.402970 0.000000 4.726205 6.995086 7.251909 5.742595 4.572744 5.835525 5.128965 3.555157 3.493529 3.436343 1.381402 2.261529 1.335940 5.090328 1.336558 4.729156 5.414158 4.613922 2.095636 0.000000 4.124765 3.492307 2.651060 3.335373 4.057723 4.965777 4.515201 5.492747 8.200122 5.017666 5.228029 4.626832 5.683864 2.398357 6.778026 2.400175 1.392733 2.724311 4.932283 5.839363 0.000000 3.341497 1.349827 1.351956 1.347805 4.933562 4.284603 2.940869 5.163878 8.960303 4.654584 5.294617 4.274607 6.005058 4.320469 7.411727 2.592025 1.522516 3.853812 4.831539 6.236384 2.483946 0.000000 5.480178 6.736896 6.500586 4.897450 6.059203 6.871191 5.318687 1.321320 3.578122 4.737302 1.370002 2.454190 3.506732 5.890942 2.829494 5.269113 5.362843 5.594068 3.414257 2.403859 5.689250 5.749562 0.000000 4.532760 4.650791 4.030428 4.551084 3.506708 5.224589 5.267957 6.000815 7.860373 5.120238 5.341732 4.940875 5.436277 1.334226 6.432135 2.730614 2.394704 2.280675 4.979108 5.643147 1.387305 3.766268 5.903707 0.000000 6.656392 8.044829 7.692149 6.217069 6.833366 7.990961 6.623920 2.432724 2.324147 5.736598 2.334163 3.644383 4.028785 6.599744 2.432411 6.363045 6.499416 6.462023 4.345922 2.712911 6.647584 7.010816 1.373561 6.659779 0.000000 6.830186 8.669423 8.488898 7.060461 6.550587 8.025542 7.055226 3.665940 1.341057 5.659581 2.655568 4.004492 3.537152 6.551108 1.323413 6.583043 6.965837 6.419024 4.280425 2.248664 7.095398 7.703333 2.393893 6.856235 1.416781 0.000000 4.291415 6.554629 7.152092 6.787680 1.447484 4.280589 5.687421 7.410396 7.649851 3.924642 5.556048 5.180838 4.027813 2.706389 5.648851 3.686142 4.815154 2.401701 4.207789 4.960713 4.950251 6.233988 6.716040 4.040519 7.248596 6.721966 0.000000 6.894917 7.160666 6.461458 5.003963 7.917513 8.356389 6.326639 1.450970 5.076016 6.577553 3.603644 4.200222 5.808205 7.342644 5.089195 6.572218 6.185049 7.177186 5.434250 4.777617 6.395021 6.087797 2.376283 6.950344 2.873704 4.284238 8.716774 0.000000 8.714374 10.834416 10.673211 9.365158 7.868294 9.727382 9.151859 6.043147 1.446057 7.363543 4.903125 6.171230 4.999968 7.974334 2.700490 8.450531 8.976498 7.981235 6.106357 4.036500 8.971407 9.890538 4.790653 8.450583 3.666464 2.398236 7.625036 6.489139 0.000000 2.254292 5.429997 6.648487 5.421107 2.360800 2.538476 3.379156 5.958012 7.173858 1.017271 4.059894 3.221334 2.477786 4.323675 4.880860 3.167565 4.502969 3.125297 2.014171 3.739345 5.423752 5.364320 5.417018 5.297223 6.271801 5.982232 3.270658 7.407453 7.416729 0.000000 5.019581 3.759539 2.281860 3.478405 5.135512 5.882866 5.193852 5.742616 8.698546 5.975620 5.865805 5.338048 6.589719 3.359145 7.484005 3.391977 2.158946 3.802321 5.819450 6.604907 1.079649 2.673558 6.114445 2.140939 7.050372 7.643836 5.988558 6.436468 9.564076 6.449243 0.000000 5.612847 5.567375 4.651153 5.394991 4.358920 6.276912 6.330277 6.564088 8.096033 6.124816 6.026605 5.803717 6.194252 2.059570 6.898875 3.813996 3.380956 3.246187 5.879772 6.276179 2.145508 4.628771 6.443670 1.083903 7.045885 7.221112 4.620860 7.366790 8.655429 6.257794 2.467675 0.000000 7.594428 8.720098 8.174441 6.769136 7.826220 8.964421 7.459652 2.775303 2.536444 6.760738 3.333612 4.576304 5.107116 7.411576 3.384376 7.231106 7.218466 7.369703 5.381689 3.789338 7.270921 7.626211 2.146785 7.335220 1.078332 2.168311 8.231539 2.636124 3.981570 7.329970 7.542105 7.625628 0.000000 4.909320 6.785417 7.284310 7.234409 2.093323 4.744210 6.310530 8.189255 8.503482 4.828574 6.469580 6.064671 5.081418 2.713391 6.604939 4.085886 5.058527 2.743517 5.181869 5.950693 5.006051 6.504307 7.565266 3.976260 8.100918 7.615887 1.089810 9.450461 8.470720 4.208250 5.984245 4.409638 9.042687 0.000000 4.754557 6.977412 7.326994 6.886375 2.092644 5.024982 6.045575 6.951443 6.742774 4.171949 5.081218 4.969139 3.656092 2.700184 4.879810 4.002064 5.001446 2.698933 4.086048 4.375737 4.974595 6.459327 6.144701 3.955810 6.515985 5.904668 1.090019 8.190685 6.680963 3.631164 5.965623 4.403007 7.465834 1.791112 0.000000 4.555941 7.138310 7.963405 7.433869 2.016592 4.335120 5.975775 7.944884 7.935197 3.966474 5.934924 5.543372 4.100682 3.758843 5.847740 4.359169 5.615339 3.246806 4.398506 5.191218 5.912881 6.948539 7.180206 5.090077 7.680610 7.035388 1.087452 9.299008 7.777211 3.108145 6.971810 5.705081 8.705037 1.788773 1.788950 0.000000 7.537856 8.030458 7.474503 5.889157 8.590432 8.982449 6.944083 2.092017 4.863882 7.043404 3.958140 4.687325 6.102339 8.196325 5.145184 7.390233 7.124433 7.967390 5.853744 4.999007 7.402740 7.028609 2.688656 7.904815 2.863133 4.226933 9.346063 1.091027 6.280338 7.855467 7.496899 8.335413 2.436705 10.147145 8.788512 9.843012 0.000000 7.351687 7.545572 6.597800 5.428068 8.036525 8.805273 6.932991 2.091660 4.858699 7.049616 3.957667 4.695448 6.100694 7.197235 5.143365 6.775990 6.311017 7.229334 5.856107 4.997983 6.281971 6.359923 2.686832 6.718354 2.859094 4.223341 8.715455 1.091037 6.276706 7.808878 6.245693 6.982037 2.430387 9.381729 8.101056 9.375884 1.797372 0.000000 6.974139 6.796780 6.019046 4.609813 8.283449 8.427794 6.224833 2.024687 6.157511 6.890136 4.285716 4.590174 6.468073 7.652312 6.035196 6.676517 6.125374 7.451968 5.894661 5.569650 6.389389 5.769643 3.230929 7.137853 3.924599 5.321204 9.205612 1.086577 7.563813 7.789836 6.308572 7.582084 3.720032 9.892576 8.773063 9.817411 1.788980 1.788643 0.000000 8.442955 10.592752 10.414288 9.265728 7.268681 9.381672 9.031399 6.292385 2.094651 7.137500 4.955745 6.144533 4.781427 7.305363 2.698309 8.040427 8.604170 7.413643 5.948281 3.967341 8.504985 9.648179 5.017433 7.843096 4.032139 2.717354 6.876443 6.855839 1.090619 7.088736 9.133092 7.987453 4.471042 7.657355 5.883835 7.058351 6.810012 6.566862 7.906901 0.000000 9.773152 11.804059 11.536888 10.263963 8.903289 10.804772 10.177230 6.771736 2.020149 8.441985 5.862439 7.167092 6.083986 8.896193 3.756460 9.459667 9.921488 8.980714 7.169275 5.086265 9.844335 10.815766 5.587182 9.310523 4.342107 3.251837 8.612382 7.029050 1.087817 8.504121 10.376672 9.434779 4.415355 9.417695 7.636416 8.778800 6.738278 6.733865 8.115434 1.787686 0.000000 8.607503 10.943665 10.988750 9.542410 7.877161 9.550948 9.042000 6.289798 2.094366 7.134118 4.954965 6.138729 4.784979 8.288857 2.698334 8.564171 9.215982 8.134098 5.947562 3.967908 9.360382 10.100543 5.015321 8.877009 4.029478 2.716046 7.659791 6.851878 1.090605 7.143142 10.026750 9.189349 4.467742 8.577302 6.797933 7.669144 6.564976 6.802749 7.903612 1.789036 1.787685 0.000000 C14H13F3N6O5S 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 0 421.2472095999998 AuxInfo=1/0/N:16;17;18;19;20;21;22;23;24;25;26;27;28;29;2;3;4;10;11;12;13;14;15;5;6;7;8;9;1;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nS0F0F0F0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1518,-.7713,-1.4816;-4.0906,1.5642,-.4595;-3.5714,2.6906,1.3064;-2.1525,2.5678,-.3148;-1.4788,-2.8164,.4191;-3.1173,-1.8047,-1.8573;-2.2241,.536,-2.1186;1.975,2.7115,-.3407;5.6727,-.0997,.661;-.6412,-1.427,-1.8675;1.9411,.4703,-.6457;.6681,.429,-1.1415;1.5837,-1.6679,-1.0516;-1.5296,-1.639,2.3962;3.7367,-1.0331,-.18;-2.1388,-.5653,.32;-2.4799,.6046,1.0129;-1.7083,-1.6813,1.0824;.5333,-.8714,-1.3465;2.4928,-.7956,-.6073;-2.3088,.6293,2.3949;-3.0671,1.8543,.3715;2.6428,1.5756,-.2422;-1.8115,-.4993,3.0301;3.9243,1.3616,.2034;4.4161,.0329,.2119;-.9212,-3.9499,1.1258;2.6469,3.932,.0647;6.2596,-1.4207,.7018;-.6611,-2.4388,-1.7632;-2.5577,1.5065,2.9729;-1.6456,-.4896,4.1012;4.5506,2.1718,.5412;-1.6172,-4.3027,1.8867;.0342,-3.6821,1.5769;-.7807,-4.7073,.3582;3.5303,4.0943,-.5547;2.9165,3.8751,1.1204;1.9179,4.7209,-.0988;5.6896,-2.0725,1.3649;7.2629,-1.2682,1.0935;6.3057,-1.8497,-.2999; 0.2343360 0.1150620 0.0986705 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= 724 RedAO= T EigKep= 1.72D-06 NBF= 724 NBsUse= 722 1.00D-06 EigRej= 6.91D-07 NBFU= 722 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= 742 738 739 739 742 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1944.10328839018 -1944.10328839 1 1.938034736174e+03 -1.113959809506e+04 3.974297417656e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245572801 LenY= 4245005039 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 3.9322 315.30 0.0006 0.000 111 112 0.70170 -1943.95878177 2 Singlet-A 4.1697 297.35 0.0264 0.000 110 112 0.70126 3 Singlet-A 4.3901 282.42 0.1135 0.000 109 112 0.68492 4 Singlet-A 4.6424 267.07 0.0060 0.000 106 112 0.12587 107 112 -0.30159 108 112 0.61934 5 Singlet-A 4.9423 250.86 0.0901 0.000 110 114 0.21981 110 115 -0.21418 111 113 0.54980 111 114 -0.27799 111 115 -0.11928 6 Singlet-A 5.1138 242.45 0.0112 0.000 110 113 -0.12788 110 115 0.15991 111 113 0.38240 111 114 0.54036 7 Singlet-A 5.1934 238.73 0.0245 0.000 110 113 0.48453 110 114 -0.35387 111 113 0.16093 111 115 0.30121 8 Singlet-A 5.2902 234.36 0.1294 0.000 107 112 0.40629 108 112 0.20518 110 113 0.33188 110 114 0.34878 111 114 0.18217 9 Singlet-A 5.3394 232.21 0.0338 0.000 106 112 0.11657 107 112 0.47296 108 112 0.20936 110 113 -0.30955 110 114 -0.28413 111 114 -0.12583 10 Singlet-A 5.3867 230.17 0.0022 0.000 105 112 0.15509 106 112 0.65462 108 112 -0.12562 PT57650.700S 2022-06-14T15:59:00.000 -89.10453 -24.72964 -24.72940 -24.72826 -19.19578 -19.18419 -19.17837 -19.15044 -19.14816 -14.43062 -14.37999 -14.35520 -14.34169 -14.33004 -14.32317 -10.45458 -10.31733 -10.30823 -10.29969 -10.29499 -10.29086 -10.25448 -10.25100 -10.23903 -10.22856 -10.22305 -10.21951 -10.20509 -10.19452 -8.16498 -6.12790 -6.12733 -6.12624 -1.33806 -1.24934 -1.24722 -1.15765 -1.13551 -1.11059 -1.10288 -1.09720 -1.04452 -0.98905 -0.97632 -0.96322 -0.92958 -0.87095 -0.86084 -0.81283 -0.80299 -0.75439 -0.75086 -0.73293 -0.72693 -0.71301 -0.68246 -0.66222 -0.65451 -0.64332 -0.63701 -0.61701 -0.61434 -0.59785 -0.58933 -0.58065 -0.55855 -0.54579 -0.53911 -0.53110 -0.52905 -0.52721 -0.52200 -0.50307 -0.49682 -0.49408 -0.49116 -0.48654 -0.48355 -0.48028 -0.47794 -0.46579 -0.45742 -0.44957 -0.44605 -0.44257 -0.43414 -0.43250 -0.43162 -0.42757 -0.41630 -0.41233 -0.39572 -0.39209 -0.38058 -0.37595 -0.37308 -0.36826 -0.36503 -0.35915 -0.35632 -0.35289 -0.34445 -0.33764 -0.32532 -0.31674 -0.30619 -0.30361 -0.30031 -0.27017 -0.25888 -0.25352 -0.08621 -0.04572 -0.04100 -0.02798 -0.00304 0.00713 0.01052 0.01431 0.01715 0.02381 0.02613 0.02643 0.03159 0.03580 0.03987 0.04179 0.04445 0.04750 0.05178 0.05640 0.05891 0.05945 0.06142 0.06570 0.06902 0.07093 0.07158 0.07306 0.07978 0.08501 0.08713 0.09341 0.09570 0.09817 0.09858 0.10255 0.10329 0.10805 0.11276 0.11306 0.11599 0.11772 0.12325 0.12439 0.12939 0.13399 0.13567 0.13942 0.14226 0.14714 0.14783 0.15027 0.15116 0.15253 0.15423 0.15977 0.16030 0.16359 0.16566 0.16823 0.17308 0.17840 0.18002 0.18492 0.18742 0.18865 0.19123 0.19466 0.19781 0.20219 0.20324 0.20492 0.20794 0.21166 0.21328 0.21698 0.21921 0.21997 0.22073 0.22571 0.22698 0.23056 0.23241 0.23491 0.23672 0.23883 0.24219 0.24473 0.24693 0.24911 0.25534 0.25624 0.25812 0.25926 0.26535 0.26877 0.27050 0.27258 0.27461 0.27826 0.28131 0.28296 0.28715 0.28813 0.29206 0.29486 0.29662 0.29958 0.30341 0.30668 0.30960 0.31321 0.31612 0.31786 0.32107 0.32535 0.32999 0.33255 0.33486 0.33703 0.34317 0.34389 0.34823 0.35139 0.35253 0.35672 0.35784 0.36048 0.36577 0.36919 0.37355 0.38109 0.38343 0.39021 0.39276 0.39319 0.39563 0.39836 0.40297 0.40617 0.40864 0.41241 0.41709 0.41812 0.42015 0.42585 0.43056 0.43681 0.44254 0.44536 0.44666 0.45245 0.45705 0.46572 0.47003 0.47532 0.48465 0.48648 0.49186 0.49486 0.50610 0.51215 0.51894 0.52219 0.52471 0.53108 0.53691 0.54139 0.54545 0.55020 0.55388 0.56097 0.56421 0.57475 0.57802 0.58113 0.58522 0.59458 0.60016 0.60162 0.61177 0.61564 0.61882 0.62413 0.63038 0.63416 0.64531 0.64917 0.65429 0.65972 0.66625 0.67256 0.67788 0.68134 0.68544 0.68764 0.69318 0.70561 0.70966 0.71434 0.71843 0.72028 0.73714 0.74310 0.74437 0.75342 0.75579 0.76775 0.77237 0.77596 0.78050 0.79118 0.79522 0.80516 0.81000 0.82384 0.83322 0.84236 0.85540 0.85865 0.86460 0.87352 0.88430 0.89131 0.89539 0.90149 0.91122 0.91702 0.92574 0.93240 0.93832 0.94036 0.94294 0.95464 0.95825 0.97096 0.97333 0.98075 0.98449 0.98848 0.99226 0.99864 1.00649 1.01056 1.01191 1.01828 1.02558 1.03546 1.03875 1.04549 1.04880 1.05406 1.06622 1.06789 1.07028 1.07768 1.08056 1.08625 1.10297 1.10638 1.11384 1.12400 1.13164 1.13571 1.13831 1.14044 1.15617 1.16351 1.18228 1.18884 1.19202 1.20132 1.20650 1.21032 1.22738 1.23441 1.23892 1.24506 1.24833 1.25439 1.26075 1.26939 1.27147 1.29394 1.29508 1.29789 1.30845 1.32549 1.34393 1.34700 1.35895 1.36638 1.38006 1.38776 1.39499 1.39808 1.41669 1.42159 1.42534 1.43485 1.43880 1.44029 1.44858 1.45517 1.45874 1.46679 1.47207 1.48233 1.49527 1.49710 1.50284 1.51330 1.51639 1.52063 1.52629 1.54234 1.54885 1.55411 1.55581 1.56094 1.57045 1.57628 1.58788 1.59118 1.59748 1.60115 1.61070 1.62638 1.63187 1.64443 1.64877 1.65950 1.66789 1.66941 1.67543 1.68645 1.69280 1.70615 1.71004 1.71365 1.72203 1.72531 1.74238 1.74623 1.74708 1.75718 1.77727 1.78069 1.78210 1.79417 1.79628 1.80431 1.82180 1.82815 1.84335 1.85395 1.86170 1.87047 1.88307 1.88560 1.89115 1.90091 1.92095 1.92585 1.93489 1.95887 1.95988 1.96946 1.97631 1.98401 1.99340 2.00000 2.00744 2.02769 2.03591 2.04628 2.05135 2.05603 2.06755 2.07391 2.08585 2.09410 2.10944 2.11477 2.11709 2.13574 2.14256 2.14324 2.16130 2.18193 2.19032 2.20411 2.21204 2.22808 2.23765 2.24214 2.25396 2.28152 2.33194 2.34957 2.36022 2.37732 2.38506 2.40494 2.42494 2.44673 2.45200 2.45559 2.45904 2.47247 2.48206 2.48867 2.49886 2.50191 2.50641 2.52127 2.53218 2.53782 2.54376 2.55012 2.56490 2.58340 2.59610 2.60166 2.61589 2.62669 2.64034 2.64576 2.65455 2.65708 2.67111 2.69212 2.70544 2.72833 2.73181 2.73623 2.73820 2.75241 2.75699 2.76538 2.78139 2.79051 2.80502 2.81154 2.81668 2.82648 2.83094 2.83394 2.84317 2.84889 2.85498 2.86229 2.87615 2.88201 2.88551 2.88837 2.89326 2.91302 2.91965 2.93173 2.95816 2.96027 2.96988 2.98410 2.99530 3.00169 3.00651 3.01190 3.01964 3.03585 3.03699 3.04206 3.07272 3.08414 3.10116 3.10701 3.11629 3.12495 3.14880 3.15661 3.17516 3.21921 3.22444 3.23720 3.23915 3.25710 3.28141 3.33278 3.35393 3.36825 3.37709 3.42012 3.44712 3.48212 3.50216 3.51103 3.53453 3.56717 3.59878 3.62539 3.63877 3.67362 3.68162 3.70067 3.73381 3.73869 3.74238 3.76008 3.76398 3.78229 3.78271 3.78514 3.78665 3.79220 3.79381 3.82961 3.83384 3.87054 3.89020 3.90293 3.90921 3.93700 3.93911 3.94619 3.95515 3.96898 3.99781 4.01728 4.04181 4.07302 4.09242 4.10271 4.11288 4.13305 4.14922 4.16578 4.20134 4.21547 4.26605 4.33641 4.40239 4.47247 4.47598 4.49138 4.65749 4.68782 4.71109 4.91104 4.93063 4.93449 4.99636 5.00538 5.05655 5.07866 5.08827 5.10597 5.13089 5.15812 5.20134 5.21658 5.28478 5.32041 5.38626 5.41053 5.43695 5.45865 5.79474 5.79800 5.81755 6.33079 6.36487 6.37742 6.38574 6.39282 6.46163 6.48566 6.73316 6.75093 8.21730 17.37969 17.45185 17.54425 23.50052 23.66511 23.71775 23.86839 23.89464 23.90704 23.91656 23.92111 23.93109 23.93807 23.94742 24.00062 24.10380 24.10538 35.48066 35.54576 35.62522 35.67323 35.69885 35.74497 49.89483 49.93514 49.94331 49.95319 49.96456 66.74928 66.76729 66.82622 189.33231 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 S F F F 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 0.710237 -0.076891 -0.141517 -0.049619 -0.119332 -0.225632 -0.129713 -0.187954 -0.228688 -0.283187 -0.390808 0.220475 -0.285660 0.025580 -0.282067 -0.489485 0.753315 -0.939371 -0.183053 0.289102 -0.619702 0.599828 -0.035220 0.013382 0.343431 -0.193180 -0.210866 -0.270867 -0.259513 0.349441 0.191068 0.189180 0.193841 0.186248 0.194280 0.193192 0.194945 0.194957 0.200283 0.184539 0.189116 0.185885 -0.00000 10.0681 2.0662 10.7362 14.8627 -161.7358 -148.6917 -173.1962 15.4989 -16.0598 0.3175 -0.5279 12.5162 -11.9883 15.4989 -16.0598 0.3175 214.2311 62.1602 67.3647 69.1933 36.9683 78.5353 -4.8550 20.3002 30.5676 -3.8553 -7977.4556 -2918.1936 -1817.2008 -310.7193 13.6165 258.7438 -50.7982 -117.0669 43.6398 -1907.3364 -1826.2404 -924.8912 -100.5229 14.4523 -63.1245 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-307 APULGAR 2022-06-14T00:00:00.000 0 Electronic spectrum pyroxsulam CONF45 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1944.1032884 RMSD=4.865e-09 PG=C01 [X(C14H13F3N6O5S1)] 0 2.0174660678 1.3481394417 -1.0115538871 0 4.2773230022 -0.8010137902 -0.2817442821 0 3.866990707 -2.3301548221 1.1844844525 0 2.5414403296 -2.1130479591 -0.5043658444 0 0.8895857389 2.8300670061 1.1746730162 0 2.8052093515 2.5783316255 -1.0962741329 0 2.3544713843 0.2259547041 -1.8759425299 0 -1.4882611879 -2.9139462205 -0.9267003485 0 -5.6734979839 -0.9990829874 0.2550238776 0 0.4388914469 1.8153055457 -1.3996586089 0 -1.8328334635 -0.6819820143 -0.7965109099 0 -0.5612971451 -0.3359490217 -1.1593640249 0 -1.8356108771 1.5231474358 -0.7555381532 0 1.0365961853 1.3010872961 2.8888496 0 -3.8883792923 0.3855975031 -0.2166782429 0 1.9404737904 0.7825421062 0.7097177979 0 2.4430943312 -0.4324397732 1.1956994295 0 1.2781371887 1.6366207239 1.6283119273 0 -0.6465361443 0.9832886483 -1.1009725556 0 -2.600159136 0.4437654987 -0.5680923949 0 2.202112862 -0.7635327613 2.5268680819 0 3.2762283325 -1.4147788541 0.3839395355 0 -2.3501539897 -1.9446851703 -0.6745871645 0 1.4790395272 0.1176409787 3.3176360543 0 -3.6721995603 -2.0352677009 -0.3131176548 0 -4.3900645527 -0.833146275 -0.0966840754 0 0.102476287 3.6918515434 2.0308248941 0 -1.9561312387 -4.2834249591 -0.8221104669 0 -6.4853091202 0.1736881683 0.4930374131 0 0.2743444473 2.7746162113 -1.1038749534 0 2.5690522236 -1.687550989 2.9478057487 0 1.2580025752 -0.1352860592 4.3481774753 0 -4.1637425131 -2.9874728846 -0.1927387795 0 0.6817828893 3.9911366806 2.9040475574 0 -0.8145046193 3.1874154365 2.3355077965 0 -0.1262668869 4.555932107 1.4114760526 0 -2.7611307948 -4.4576808392 -1.5376172334 0 -2.2900576245 -4.4856123269 0.1966999752 0 -1.0914962975 -4.8944528263 -1.0664488921 0 -6.077021881 0.761231285 1.3161677366 0 -7.4663169942 -0.2151217033 0.7572251935 0 -6.5503166795 0.783232663 -0.4089871598 Gaussian 16 14-Jun-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C14H13F3N6O5S)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 421.2472095999998 AuxInfo=1/0/N:16;17;18;19;20;21;22;23;24;25;26;27;28;29;2;3;4;10;11;12;13;14;15;5;6;7;8;9;1;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nS0F0F0F0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.0175,1.3481,-1.0116;4.2773,-.801,-.2817;3.867,-2.3302,1.1845;2.5414,-2.113,-.5044;.8896,2.8301,1.1747;2.8052,2.5783,-1.0963;2.3545,.226,-1.8759;-1.4883,-2.9139,-.9267;-5.6735,-.9991,.255;.4389,1.8153,-1.3997;-1.8328,-.682,-.7965;-.5613,-.3359,-1.1594;-1.8356,1.5231,-.7555;1.0366,1.3011,2.8889;-3.8884,.3856,-.2167;1.9405,.7825,.7097;2.4431,-.4324,1.1957;1.2781,1.6366,1.6283;-.6465,.9833,-1.101;-2.6002,.4438,-.5681;2.2021,-.7635,2.5269;3.2762,-1.4148,.3839;-2.3502,-1.9447,-.6746;1.479,.1176,3.3176;-3.6722,-2.0353,-.3131;-4.3901,-.8331,-.0967;.1025,3.6919,2.0308;-1.9561,-4.2834,-.8221;-6.4853,.1737,.493;.2743,2.7746,-1.1039;2.5691,-1.6876,2.9478;1.258,-.1353,4.3482;-4.1637,-2.9875,-.1927;.6818,3.9911,2.904;-.8145,3.1874,2.3355;-.1263,4.5559,1.4115;-2.7611,-4.4577,-1.5376;-2.2901,-4.4856,.1967;-1.0915,-4.8945,-1.0664;-6.077,.7612,1.3162;-7.4663,-.2151,.7572;-6.5503,.7832,-.409; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/triazolopyr #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point pyroxsulam CONF45 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 32 19 19 19 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 31.9720718 18.9984033 18.9984033 18.9984033 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 0 1 1 1 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 13.6000000 6.7500000 6.7500000 6.7500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1430 A 1256 A 1256 1839 1430 111 111 3283.2011844317 42 42 42 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 -0.0488337726 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.202879 0.000000 4.666173 2.157886 0.000000 3.537175 2.187300 2.157877 0.000000 2.871900 5.175197 5.957594 5.475599 0.000000 1.463246 3.774990 5.515658 4.735924 2.981641 0.000000 1.456035 2.700646 4.264695 2.717924 4.270076 2.518874 0.000000 5.519302 6.174335 5.785900 4.130169 6.562287 6.973361 5.052389 0.000000 8.140307 9.967256 9.677633 8.324830 7.653902 9.301203 8.395834 4.751777 0.000000 1.691380 4.777909 5.967789 4.544692 2.803578 2.504738 2.534231 5.128687 6.929651 0.000000 4.358032 6.132957 6.255303 4.611678 4.861237 5.677230 4.418489 2.262155 3.994619 3.429427 0.000000 3.083508 4.939509 5.392608 3.635118 4.192427 4.453131 3.054657 2.749448 5.345544 2.384537 1.366823 0.000000 3.865537 6.556994 7.150615 5.695927 3.586147 4.771449 4.527119 4.453959 4.702367 2.381934 2.205512 2.289801 0.000000 4.022122 4.997380 4.909370 5.043291 2.301693 4.543188 5.059244 6.220919 7.566583 4.360387 5.074256 4.649859 4.645476 0.000000 6.036334 8.251726 8.335726 6.904243 5.544388 7.098303 6.461565 4.141460 2.307919 4.708373 2.387719 3.532529 2.407955 5.893879 0.000000 1.813451 2.991908 3.691308 3.196811 2.347958 2.689653 2.677092 5.300765 7.832848 2.787619 4.318727 3.317129 4.117558 2.415471 5.915345 0.000000 2.867680 2.383921 2.372536 2.392559 3.613555 3.801186 3.142662 5.110578 8.190545 3.975559 4.723847 3.818639 5.093031 2.801805 6.538467 1.401780 0.000000 2.756578 4.311089 4.757568 4.494915 1.334569 3.262229 3.927884 5.906666 7.560297 3.147200 4.575349 3.878877 3.923142 1.326605 5.626894 1.418434 2.413564 0.000000 2.690357 5.300873 6.047656 4.484020 3.308901 3.802464 3.190639 3.990904 5.571254 1.399864 2.067154 1.323277 1.350804 4.341959 3.413028 3.164098 4.101805 3.402970 0.000000 4.726205 6.995086 7.251909 5.742595 4.572744 5.835525 5.128965 3.555157 3.493529 3.436343 1.381402 2.261529 1.335940 5.090328 1.336558 4.729156 5.414158 4.613922 2.095636 0.000000 4.124765 3.492307 2.651060 3.335373 4.057723 4.965777 4.515201 5.492747 8.200122 5.017666 5.228029 4.626832 5.683864 2.398357 6.778026 2.400175 1.392733 2.724311 4.932283 5.839363 0.000000 3.341497 1.349827 1.351956 1.347805 4.933562 4.284603 2.940869 5.163878 8.960303 4.654584 5.294617 4.274607 6.005058 4.320469 7.411727 2.592025 1.522516 3.853812 4.831539 6.236384 2.483946 0.000000 5.480178 6.736896 6.500586 4.897450 6.059203 6.871191 5.318687 1.321320 3.578122 4.737302 1.370002 2.454190 3.506732 5.890942 2.829494 5.269113 5.362843 5.594068 3.414257 2.403859 5.689250 5.749562 0.000000 4.532760 4.650791 4.030428 4.551084 3.506708 5.224589 5.267957 6.000815 7.860373 5.120238 5.341732 4.940875 5.436277 1.334226 6.432135 2.730614 2.394704 2.280675 4.979108 5.643147 1.387305 3.766268 5.903707 0.000000 6.656392 8.044829 7.692149 6.217069 6.833366 7.990961 6.623920 2.432724 2.324147 5.736598 2.334163 3.644383 4.028785 6.599744 2.432411 6.363045 6.499416 6.462023 4.345922 2.712911 6.647584 7.010816 1.373561 6.659779 0.000000 6.830186 8.669423 8.488898 7.060461 6.550587 8.025542 7.055226 3.665940 1.341057 5.659581 2.655568 4.004492 3.537152 6.551108 1.323413 6.583043 6.965837 6.419024 4.280425 2.248664 7.095398 7.703333 2.393893 6.856235 1.416781 0.000000 4.291415 6.554629 7.152092 6.787680 1.447484 4.280589 5.687421 7.410396 7.649851 3.924642 5.556048 5.180838 4.027813 2.706389 5.648851 3.686142 4.815154 2.401701 4.207789 4.960713 4.950251 6.233988 6.716040 4.040519 7.248596 6.721966 0.000000 6.894917 7.160666 6.461458 5.003963 7.917513 8.356389 6.326639 1.450970 5.076016 6.577553 3.603644 4.200222 5.808205 7.342644 5.089195 6.572218 6.185049 7.177186 5.434250 4.777617 6.395021 6.087797 2.376283 6.950344 2.873704 4.284238 8.716774 0.000000 8.714374 10.834416 10.673211 9.365158 7.868294 9.727382 9.151859 6.043147 1.446057 7.363543 4.903125 6.171230 4.999968 7.974334 2.700490 8.450531 8.976498 7.981235 6.106357 4.036500 8.971407 9.890538 4.790653 8.450583 3.666464 2.398236 7.625036 6.489139 0.000000 2.254292 5.429997 6.648487 5.421107 2.360800 2.538476 3.379156 5.958012 7.173858 1.017271 4.059894 3.221334 2.477786 4.323675 4.880860 3.167565 4.502969 3.125297 2.014171 3.739345 5.423752 5.364320 5.417018 5.297223 6.271801 5.982232 3.270658 7.407453 7.416729 0.000000 5.019581 3.759539 2.281860 3.478405 5.135512 5.882866 5.193852 5.742616 8.698546 5.975620 5.865805 5.338048 6.589719 3.359145 7.484005 3.391977 2.158946 3.802321 5.819450 6.604907 1.079649 2.673558 6.114445 2.140939 7.050372 7.643836 5.988558 6.436468 9.564076 6.449243 0.000000 5.612847 5.567375 4.651153 5.394991 4.358920 6.276912 6.330277 6.564088 8.096033 6.124816 6.026605 5.803717 6.194252 2.059570 6.898875 3.813996 3.380956 3.246187 5.879772 6.276179 2.145508 4.628771 6.443670 1.083903 7.045885 7.221112 4.620860 7.366790 8.655429 6.257794 2.467675 0.000000 7.594428 8.720098 8.174441 6.769136 7.826220 8.964421 7.459652 2.775303 2.536444 6.760738 3.333612 4.576304 5.107116 7.411576 3.384376 7.231106 7.218466 7.369703 5.381689 3.789338 7.270921 7.626211 2.146785 7.335220 1.078332 2.168311 8.231539 2.636124 3.981570 7.329970 7.542105 7.625628 0.000000 4.909320 6.785417 7.284310 7.234409 2.093323 4.744210 6.310530 8.189255 8.503482 4.828574 6.469580 6.064671 5.081418 2.713391 6.604939 4.085886 5.058527 2.743517 5.181869 5.950693 5.006051 6.504307 7.565266 3.976260 8.100918 7.615887 1.089810 9.450461 8.470720 4.208250 5.984245 4.409638 9.042687 0.000000 4.754557 6.977412 7.326994 6.886375 2.092644 5.024982 6.045575 6.951443 6.742774 4.171949 5.081218 4.969139 3.656092 2.700184 4.879810 4.002064 5.001446 2.698933 4.086048 4.375737 4.974595 6.459327 6.144701 3.955810 6.515985 5.904668 1.090019 8.190685 6.680963 3.631164 5.965623 4.403007 7.465834 1.791112 0.000000 4.555941 7.138310 7.963405 7.433869 2.016592 4.335120 5.975775 7.944884 7.935197 3.966474 5.934924 5.543372 4.100682 3.758843 5.847740 4.359169 5.615339 3.246806 4.398506 5.191218 5.912881 6.948539 7.180206 5.090077 7.680610 7.035388 1.087452 9.299008 7.777211 3.108145 6.971810 5.705081 8.705037 1.788773 1.788950 0.000000 7.537856 8.030458 7.474503 5.889157 8.590432 8.982449 6.944083 2.092017 4.863882 7.043404 3.958140 4.687325 6.102339 8.196325 5.145184 7.390233 7.124433 7.967390 5.853744 4.999007 7.402740 7.028609 2.688656 7.904815 2.863133 4.226933 9.346063 1.091027 6.280338 7.855467 7.496899 8.335413 2.436705 10.147145 8.788512 9.843012 0.000000 7.351687 7.545572 6.597800 5.428068 8.036525 8.805273 6.932991 2.091660 4.858699 7.049616 3.957667 4.695448 6.100694 7.197235 5.143365 6.775990 6.311017 7.229334 5.856107 4.997983 6.281971 6.359923 2.686832 6.718354 2.859094 4.223341 8.715455 1.091037 6.276706 7.808878 6.245693 6.982037 2.430387 9.381729 8.101056 9.375884 1.797372 0.000000 6.974139 6.796780 6.019046 4.609813 8.283449 8.427794 6.224833 2.024687 6.157511 6.890136 4.285716 4.590174 6.468073 7.652312 6.035196 6.676517 6.125374 7.451968 5.894661 5.569650 6.389389 5.769643 3.230929 7.137853 3.924599 5.321204 9.205612 1.086577 7.563813 7.789836 6.308572 7.582084 3.720032 9.892576 8.773063 9.817411 1.788980 1.788643 0.000000 8.442955 10.592752 10.414288 9.265728 7.268681 9.381672 9.031399 6.292385 2.094651 7.137500 4.955745 6.144533 4.781427 7.305363 2.698309 8.040427 8.604170 7.413643 5.948281 3.967341 8.504985 9.648179 5.017433 7.843096 4.032139 2.717354 6.876443 6.855839 1.090619 7.088736 9.133092 7.987453 4.471042 7.657355 5.883835 7.058351 6.810012 6.566862 7.906901 0.000000 9.773152 11.804059 11.536888 10.263963 8.903289 10.804772 10.177230 6.771736 2.020149 8.441985 5.862439 7.167092 6.083986 8.896193 3.756460 9.459667 9.921488 8.980714 7.169275 5.086265 9.844335 10.815766 5.587182 9.310523 4.342107 3.251837 8.612382 7.029050 1.087817 8.504121 10.376672 9.434779 4.415355 9.417695 7.636416 8.778800 6.738278 6.733865 8.115434 1.787686 0.000000 8.607503 10.943665 10.988750 9.542410 7.877161 9.550948 9.042000 6.289798 2.094366 7.134118 4.954965 6.138729 4.784979 8.288857 2.698334 8.564171 9.215982 8.134098 5.947562 3.967908 9.360382 10.100543 5.015321 8.877009 4.029478 2.716046 7.659791 6.851878 1.090605 7.143142 10.026750 9.189349 4.467742 8.577302 6.797933 7.669144 6.564976 6.802749 7.903612 1.789036 1.787685 0.000000 C14H13F3N6O5S 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 0 421.2472095999998 AuxInfo=1/0/N:16;17;18;19;20;21;22;23;24;25;26;27;28;29;2;3;4;10;11;12;13;14;15;5;6;7;8;9;1;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nS0F0F0F0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1518,-.7713,-1.4816;-4.0906,1.5642,-.4595;-3.5714,2.6906,1.3064;-2.1525,2.5678,-.3148;-1.4788,-2.8164,.4191;-3.1173,-1.8047,-1.8573;-2.2241,.536,-2.1186;1.975,2.7115,-.3407;5.6727,-.0997,.661;-.6412,-1.427,-1.8675;1.9411,.4703,-.6457;.6681,.429,-1.1415;1.5837,-1.6679,-1.0516;-1.5296,-1.639,2.3962;3.7367,-1.0331,-.18;-2.1388,-.5653,.32;-2.4799,.6046,1.0129;-1.7083,-1.6813,1.0824;.5333,-.8714,-1.3465;2.4928,-.7956,-.6073;-2.3088,.6293,2.3949;-3.0671,1.8543,.3715;2.6428,1.5756,-.2422;-1.8115,-.4993,3.0301;3.9243,1.3616,.2034;4.4161,.0329,.2119;-.9212,-3.9499,1.1258;2.6469,3.932,.0647;6.2596,-1.4207,.7018;-.6611,-2.4388,-1.7632;-2.5577,1.5065,2.9729;-1.6456,-.4896,4.1012;4.5506,2.1718,.5412;-1.6172,-4.3027,1.8867;.0342,-3.6821,1.5769;-.7807,-4.7073,.3582;3.5303,4.0943,-.5547;2.9165,3.8751,1.1204;1.9179,4.7209,-.0988;5.6896,-2.0725,1.3649;7.2629,-1.2682,1.0935;6.3057,-1.8497,-.2999; 0.2343360 0.1150620 0.0986705 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= 1256 RedAO= T EigKep= 1.17D-06 NBF= 1256 NBsUse= 1254 1.00D-06 EigRej= 4.52D-07 NBFU= 1254 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= 1386 1382 1382 1382 1386 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1944.10723014716 -1944.18482747300 -0.077597325840 -1944.25830359813 -0.073476125126 -1944.26430720711 -0.006003608980 -1944.26457960989 -0.000272402782 -1944.26460306783 -0.000023457939 -1944.26460565606 -0.000002588232 -1944.26460584024 -0.000000184174 -1944.26460586614 -0.000000025906 -1944.26460586789 -0.000000001751 -1944.26460586828 -0.000000000384 -1944.26460586823 0.000000000044 -1944.26460587 12 1.937343153031e+03 -1.114021911083e+04 3.975448699086e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4242596077 LenY= 4240549747 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. PT62260.100S 2022-06-14T16:42:19.000 -89.08296 -24.72667 -24.72643 -24.72562 -19.19456 -19.18258 -19.17725 -19.14754 -19.14490 -14.42716 -14.37644 -14.35191 -14.33859 -14.32690 -14.32034 -10.44842 -10.31343 -10.30380 -10.29595 -10.29085 -10.28698 -10.25006 -10.24574 -10.23577 -10.22626 -10.22065 -10.21732 -10.20148 -10.19127 -8.13728 -6.10120 -6.09955 -6.09932 -1.33120 -1.24394 -1.24183 -1.14225 -1.13041 -1.10594 -1.09847 -1.09260 -1.03264 -0.98336 -0.97167 -0.95818 -0.92398 -0.86568 -0.85596 -0.80778 -0.79886 -0.75016 -0.74710 -0.72831 -0.72382 -0.70754 -0.67743 -0.65743 -0.64998 -0.63954 -0.63238 -0.61273 -0.60989 -0.59287 -0.58601 -0.57455 -0.55536 -0.54183 -0.53410 -0.52762 -0.52621 -0.52252 -0.51736 -0.49955 -0.49369 -0.49134 -0.48793 -0.48288 -0.48232 -0.47659 -0.47575 -0.46371 -0.45522 -0.44725 -0.44357 -0.44003 -0.43169 -0.43068 -0.42950 -0.42568 -0.41434 -0.40915 -0.39410 -0.38989 -0.37888 -0.37447 -0.37171 -0.36657 -0.36402 -0.35759 -0.35454 -0.35113 -0.34315 -0.33623 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0.73818 0.74138 0.74764 0.74958 0.75664 0.75922 0.76039 0.76362 0.76703 0.76879 0.77568 0.78099 0.78497 0.78894 0.79672 0.80348 0.80411 0.80720 0.81566 0.81828 0.82113 0.82546 0.82996 0.83230 0.84026 0.84216 0.85279 0.85442 0.85690 0.86142 0.86391 0.86805 0.87505 0.87797 0.88286 0.88412 0.88943 0.89007 0.89552 0.90176 0.90439 0.91179 0.91480 0.91995 0.92326 0.92399 0.92986 0.93739 0.94023 0.94473 0.95261 0.95802 0.96190 0.96753 0.97582 0.98073 0.98742 0.98936 0.99160 0.99372 0.99527 0.99768 1.00212 1.00777 1.01544 1.01648 1.01911 1.03170 1.03350 1.04021 1.04239 1.04864 1.06065 1.06342 1.06370 1.06725 1.07210 1.08167 1.08349 1.08996 1.09752 1.10411 1.10681 1.10907 1.11202 1.11731 1.11960 1.12229 1.12471 1.12901 1.13530 1.13735 1.14049 1.14447 1.14978 1.15200 1.15522 1.15987 1.16133 1.16811 1.17137 1.17681 1.18064 1.18964 1.19088 1.19281 1.19726 1.20381 1.20392 1.20869 1.21615 1.21973 1.22265 1.22468 1.23145 1.23758 1.24018 1.24284 1.24732 1.25210 1.25234 1.25970 1.26401 1.26966 1.27344 1.27613 1.28093 1.28494 1.28649 1.29569 1.29758 1.30349 1.30843 1.31151 1.31375 1.32146 1.32686 1.32902 1.33663 1.34001 1.34121 1.34830 1.35022 1.35466 1.35876 1.36326 1.36606 1.36881 1.37572 1.37886 1.38359 1.39112 1.39188 1.39399 1.39737 1.39779 1.40319 1.40830 1.41045 1.41512 1.41876 1.43014 1.43479 1.44006 1.44294 1.44551 1.44721 1.45129 1.46010 1.46198 1.46648 1.46854 1.47824 1.47891 1.48481 1.49054 1.49691 1.50295 1.50598 1.50813 1.51327 1.51750 1.52011 1.52802 1.53269 1.54477 1.54774 1.55113 1.56151 1.56718 1.56974 1.58166 1.58279 1.58845 1.59366 1.60835 1.61545 1.62115 1.62732 1.63561 1.63827 1.64347 1.64798 1.65322 1.65662 1.66627 1.67123 1.68264 1.68868 1.69414 1.70355 1.70675 1.71466 1.71924 1.72239 1.72925 1.74012 1.74217 1.74706 1.75179 1.75667 1.76606 1.77542 1.78101 1.78850 1.79510 1.80565 1.81250 1.82029 1.83424 1.84132 1.85244 1.85510 1.86320 1.87138 1.87967 1.88558 1.89382 1.89959 1.90866 1.91358 1.92582 1.93120 1.93680 1.94164 1.94519 1.95459 1.96026 1.96754 1.97241 1.98181 1.98501 1.99735 2.00526 2.01284 2.01578 2.02073 2.02755 2.04133 2.04528 2.04861 2.05718 2.05964 2.06369 2.07494 2.08416 2.09459 2.09811 2.10539 2.11207 2.12177 2.13162 2.13904 2.14276 2.14722 2.15408 2.16148 2.16727 2.17036 2.17813 2.18438 2.19020 2.19753 2.20718 2.21306 2.21632 2.22202 2.22846 2.25038 2.26327 2.26873 2.27450 2.28388 2.28995 2.29550 2.31202 2.32489 2.33551 2.34353 2.35493 2.36018 2.36455 2.36774 2.38789 2.38873 2.40275 2.40932 2.42900 2.43193 2.44549 2.45342 2.46115 2.47150 2.48675 2.49047 2.50954 2.52194 2.52909 2.54224 2.55463 2.57073 2.57960 2.58586 2.59002 2.61160 2.61965 2.63216 2.63737 2.65209 2.65858 2.67562 2.67760 2.68519 2.70577 2.71491 2.72033 2.72541 2.73061 2.74719 2.75983 2.76964 2.77458 2.78148 2.78956 2.79471 2.79934 2.80861 2.81578 2.83597 2.83851 2.84389 2.85484 2.85796 2.86424 2.87379 2.87696 2.88236 2.88977 2.90106 2.90538 2.90900 2.91896 2.92028 2.92300 2.92563 2.93173 2.93621 2.94324 2.94753 2.95541 2.96491 2.96902 2.97795 2.97980 2.98968 2.99750 3.00453 3.01124 3.01525 3.01965 3.03831 3.04494 3.05048 3.05807 3.07096 3.08477 3.09271 3.09519 3.10459 3.10803 3.11485 3.11870 3.12266 3.13251 3.13870 3.15197 3.17299 3.17413 3.18236 3.18580 3.19778 3.20200 3.22184 3.23176 3.23547 3.23730 3.24787 3.27429 3.27916 3.28599 3.28675 3.30059 3.30330 3.30865 3.31119 3.32292 3.32590 3.33348 3.33390 3.34149 3.34500 3.34788 3.35548 3.35974 3.36291 3.37461 3.38680 3.40126 3.40722 3.42081 3.43127 3.44855 3.45232 3.45554 3.46550 3.47564 3.47961 3.48440 3.49235 3.50050 3.51944 3.52763 3.53415 3.54259 3.54620 3.55001 3.56089 3.56653 3.57082 3.57312 3.57771 3.58528 3.59266 3.60501 3.61012 3.61758 3.62647 3.63097 3.64163 3.64517 3.65099 3.65612 3.66636 3.67263 3.67340 3.68265 3.68684 3.69854 3.70342 3.70529 3.72125 3.72413 3.74055 3.74169 3.74972 3.75459 3.76072 3.76793 3.77912 3.78774 3.79587 3.80503 3.81424 3.82199 3.83885 3.84897 3.85240 3.86013 3.86758 3.88171 3.88892 3.90990 3.91946 3.92552 3.93233 3.94821 3.97037 3.97440 3.97969 3.99492 4.00477 4.01509 4.03321 4.04190 4.05158 4.05975 4.08152 4.09747 4.09870 4.11215 4.11927 4.12983 4.13725 4.14394 4.15726 4.17699 4.18299 4.19190 4.19748 4.21276 4.22621 4.22894 4.24231 4.24698 4.24802 4.26042 4.26807 4.27385 4.27898 4.28304 4.28829 4.29568 4.29716 4.30312 4.30686 4.31359 4.32055 4.33105 4.33495 4.34732 4.34974 4.35551 4.35723 4.36511 4.37198 4.38510 4.42855 4.43086 4.43275 4.44465 4.44901 4.45321 4.46438 4.47507 4.48710 4.49168 4.49493 4.49627 4.50857 4.51033 4.51922 4.52583 4.53995 4.55081 4.55635 4.58100 4.58680 4.59172 4.59411 4.61945 4.63153 4.64905 4.65726 4.65975 4.67506 4.68323 4.68840 4.70898 4.71885 4.72399 4.73203 4.73738 4.75007 4.75198 4.76417 4.78683 4.79948 4.80067 4.81898 4.82005 4.83851 4.85183 4.86209 4.87131 4.87973 4.90875 4.91634 4.93387 4.93916 4.94651 4.95600 4.96127 4.98724 5.02185 5.02651 5.03404 5.04668 5.05492 5.05749 5.07690 5.09070 5.10634 5.11333 5.11612 5.13214 5.14212 5.15642 5.16677 5.17430 5.18949 5.19943 5.20477 5.20747 5.21048 5.22524 5.23076 5.23655 5.24774 5.24954 5.28665 5.29701 5.30093 5.31539 5.32289 5.34387 5.34658 5.36035 5.37275 5.39149 5.40755 5.42173 5.42598 5.44516 5.46585 5.46801 5.48296 5.49948 5.53956 5.57425 5.60751 5.63286 5.65086 5.66136 5.67902 5.67994 5.68404 5.69039 5.71693 5.73513 5.75815 5.77895 5.79744 5.80090 5.83632 5.84617 5.85522 5.85763 5.87150 5.88041 5.89144 5.90008 5.93213 5.94012 5.94361 5.96269 5.97425 5.98041 6.01676 6.03231 6.06058 6.08972 6.14612 6.20086 6.30544 6.31690 6.34445 6.36605 6.39505 6.40196 6.48124 6.49896 6.52316 6.53279 6.53546 6.54394 6.55657 6.55905 6.56932 6.58883 6.59279 6.59926 6.60847 6.61328 6.61510 6.63539 6.65595 6.69161 6.71723 6.72085 6.74547 6.76231 6.78537 6.80783 6.81463 6.83013 6.83846 6.88122 6.88882 6.90540 6.97322 6.98094 7.00359 7.05174 7.06768 7.09675 7.13395 7.16756 7.18651 7.20743 7.23489 7.24559 7.26358 7.26834 7.29175 7.29389 7.30323 7.32587 7.32918 7.35514 7.35687 7.35906 7.36004 7.36911 7.38063 7.39460 7.39803 7.41545 7.44278 7.45028 7.45784 7.48589 7.49035 7.49818 7.50934 7.51656 7.54196 7.55691 7.59903 7.63190 7.63812 7.67391 7.68848 7.69070 7.71665 7.76359 7.77988 7.83108 7.86674 7.90215 7.90971 7.92043 7.93811 7.94571 7.95969 7.96652 7.96829 8.00526 8.02859 8.06565 8.08988 8.09254 8.10410 8.11805 8.13655 8.17307 8.18573 8.22036 8.22287 8.28098 8.32576 8.33177 8.42179 8.44838 8.47039 8.56626 8.61793 8.80968 8.96480 9.06770 9.16838 9.18797 10.21061 10.34450 10.38711 10.39984 10.44349 10.47695 10.51706 10.53953 10.54506 10.56402 10.56523 10.61783 10.63161 10.67318 10.70298 10.72592 10.75814 10.79822 10.85568 10.92822 11.02002 11.14796 11.16213 11.22695 11.32845 11.40618 11.48589 11.56948 11.72022 12.26075 14.34208 14.36927 14.39091 14.39997 14.41075 14.43918 14.45229 14.46725 14.47925 14.48248 14.50610 14.51637 14.52384 14.52402 14.53498 14.55363 14.56073 14.67140 14.80358 15.00329 15.01321 15.02025 15.08302 15.09568 15.10176 17.90810 17.98376 18.26355 19.29329 19.30429 19.32249 19.34874 19.35437 19.36019 19.37088 19.39316 19.40427 19.44476 19.45991 19.46220 19.63155 19.84472 19.87951 24.27518 24.29638 24.30456 24.32972 24.41672 24.63807 24.88851 25.12299 25.15703 25.17957 25.28342 25.33466 25.60847 25.62832 35.97198 36.21378 36.24828 36.33383 36.34527 36.40268 50.08208 50.21524 50.25826 50.28803 50.29302 66.98811 67.03819 67.06090 190.22066 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 S F F F 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 0.795324 -0.465704 -0.558867 -0.469347 -0.551390 -0.551133 -0.476646 -0.632851 -0.682974 -0.638583 -1.280388 -0.257226 -1.065903 -1.031642 -1.094478 -0.066911 0.637954 0.398499 1.244535 1.521653 -0.605011 1.815929 0.944887 0.316454 -0.360331 1.124205 -0.144449 -0.140495 -0.097262 0.256472 0.169504 0.178267 0.169249 0.174644 0.187208 0.168791 0.187807 0.188546 0.169619 0.180312 0.160970 0.180760 -0.00000 9.7922 2.1080 10.2960 14.3644 -160.3160 -147.7172 -172.1562 15.7782 -15.1156 0.4142 -0.2528 12.3459 -12.0930 15.7782 -15.1156 0.4142 208.6795 61.6655 62.5909 64.3319 36.9989 76.3107 -6.0221 20.4284 27.6520 -4.1306 -7914.9357 -2920.1625 -1809.0490 -292.2472 28.0317 255.6470 -45.1650 -108.3044 44.8551 -1903.0137 -1814.6781 -920.5880 -95.5353 16.2360 -62.2102 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-307 APULGAR 2022-06-14T00:00:00.000 0 Single Point pyroxsulam CONF45 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1944.2646059 RMSD=4.984e-09 Dipole=-3.8661686,-2.2434371,3.4580562 Quadrupole=-5.2266559,11.2394827,-6.0128269,6.7773583,12.9687277,6.1270447 PG=C01 [X(C14H13F3N6O5S1)] 0 2.0174660678 1.3481394417 -1.0115538871 0 4.2773230022 -0.8010137902 -0.2817442821 0 3.866990707 -2.3301548221 1.1844844525 0 2.5414403296 -2.1130479591 -0.5043658444 0 0.8895857389 2.8300670061 1.1746730162 0 2.8052093515 2.5783316255 -1.0962741329 0 2.3544713843 0.2259547041 -1.8759425299 0 -1.4882611879 -2.9139462205 -0.9267003485 0 -5.6734979839 -0.9990829874 0.2550238776 0 0.4388914469 1.8153055457 -1.3996586089 0 -1.8328334635 -0.6819820143 -0.7965109099 0 -0.5612971451 -0.3359490217 -1.1593640249 0 -1.8356108771 1.5231474358 -0.7555381532 0 1.0365961853 1.3010872961 2.8888496 0 -3.8883792923 0.3855975031 -0.2166782429 0 1.9404737904 0.7825421062 0.7097177979 0 2.4430943312 -0.4324397732 1.1956994295 0 1.2781371887 1.6366207239 1.6283119273 0 -0.6465361443 0.9832886483 -1.1009725556 0 -2.600159136 0.4437654987 -0.5680923949 0 2.202112862 -0.7635327613 2.5268680819 0 3.2762283325 -1.4147788541 0.3839395355 0 -2.3501539897 -1.9446851703 -0.6745871645 0 1.4790395272 0.1176409787 3.3176360543 0 -3.6721995603 -2.0352677009 -0.3131176548 0 -4.3900645527 -0.833146275 -0.0966840754 0 0.102476287 3.6918515434 2.0308248941 0 -1.9561312387 -4.2834249591 -0.8221104669 0 -6.4853091202 0.1736881683 0.4930374131 0 0.2743444473 2.7746162113 -1.1038749534 0 2.5690522236 -1.687550989 2.9478057487 0 1.2580025752 -0.1352860592 4.3481774753 0 -4.1637425131 -2.9874728846 -0.1927387795 0 0.6817828893 3.9911366806 2.9040475574 0 -0.8145046193 3.1874154365 2.3355077965 0 -0.1262668869 4.555932107 1.4114760526 0 -2.7611307948 -4.4576808392 -1.5376172334 0 -2.2900576245 -4.4856123269 0.1966999752 0 -1.0914962975 -4.8944528263 -1.0664488921 0 -6.077021881 0.761231285 1.3161677366 0 -7.4663169942 -0.2151217033 0.7572251935 0 -6.5503166795 0.783232663 -0.4089871598