Gaussian 16 GINC-DEPAZ09 APULGAR Optimization pyroxsulam CONF42 gas 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 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:1.7586,1.6576,.953;3.6452,-2.4731,.0071;3.9235,-.7025,1.1658;2.062,-1.8162,1.2769;1.1542,2.6298,-1.6856;1.9203,.7765,2.0746;2.4912,2.8938,.8486;-1.383,-2.725,.565;-5.7892,-1.1729,-.14;.1509,2.0899,.8853;-1.9289,-.5523,.5067;-.6756,-.1091,.7214;-2.1249,1.6252,.4975;1.6615,.8252,-2.959;-4.103,.3233,.1524;1.9764,.7357,-.5771;2.4778,-.5581,-.6856;1.6017,1.3878,-1.7733;-.872,1.1889,.7098;-2.8029,.5058,.3722;2.5387,-1.1391,-1.9498;3.0178,-1.3815,.4731;-2.3381,-1.8379,.4211;2.1114,-.414,-3.0409;-3.6718,-2.0512,.195;-4.5089,-.913,.072;.7935,3.3036,-2.8833;-1.7303,-4.0952,.5007;-6.6757,-.0702,-.2587;-.0383,3.0382,.595;2.9179,-2.1375,-2.0949;2.1414,-.849,-4.033;-4.0909,-3.0415,.1134;-.0339,2.8076,-3.3909;1.6349,3.3749,-3.5719;.4899,4.2998,-2.5742;-.8065,-4.6459,.6497;-2.1517,-4.3557,-.4728;-2.4389,-4.3654,1.2864;-6.412,.5691,-1.1014;-6.6827,.5389,.6454;-7.6604,-.5014,-.4186; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-3880200/Gau-19861.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-3880200/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/triazolopyrimi #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 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=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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 CONF42 gas 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 1.4354 1.4408 1.6662 1.7996 1.3426 1.327 1.3223 1.3231 1.4208 1.3114 1.415 1.3234 1.4198 1.3744 1.0096 1.3466 1.379 1.3518 1.3128 1.3435 1.3147 1.3138 1.3208 1.3312 1.3037 1.3918 1.413 1.3926 1.5205 1.378 1.0778 1.3695 1.0837 1.4183 1.0784 1.09 1.0896 1.0864 1.0857 1.0924 1.092 1.0901 1.0902 1.0867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 42 121.7357 107.4438 109.6514 105.3713 108.4413 102.4227 118.3707 118.1222 117.7057 123.5878 115.8616 116.0785 110.6625 127.2179 122.1194 100.6477 102.6761 118.2449 116.3802 125.8791 116.8284 117.2925 118.3177 124.8829 116.7613 118.5034 117.8275 123.6657 122.3905 120.0851 117.5173 108.4932 121.9979 129.5089 119.0564 121.6095 119.3326 106.1511 106.3489 109.9861 110.1329 111.2892 112.615 114.5744 128.4621 116.9632 123.3788 116.2845 120.334 117.6518 122.2781 120.0698 119.8203 115.293 124.8867 111.6812 111.5766 105.4252 108.765 109.7257 109.6143 106.0344 111.4771 111.4827 109.2419 109.1382 109.3766 111.6543 111.6266 105.6632 108.3582 109.7619 109.7492 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -61.0542 143.6665 167.7835 12.5042 54.4245 -100.8548 -11.6401 168.2789 123.4196 -56.6614 -125.5063 54.4126 -1.5968 179.0511 62.5581 -59.4125 -178.3323 179.4369 -0.7811 -179.5885 61.6243 -60.9231 -0.6007 179.4223 61.1579 -60.3045 -179.5582 7.3672 -171.6328 162.5979 -16.4022 0.3021 -179.8511 0.0247 179.9935 -179.8312 0.1376 -0.1386 -179.947 179.6921 -0.1164 -179.5879 -0.5635 179.6402 0.5923 -0.334 179.7003 179.8729 -0.8155 -0.963 179.6301 0.0635 -179.9748 179.7414 -0.284 177.9386 -4.3866 -1.98 175.6948 1.6834 -177.6324 -178.3905 2.2936 0.4099 179.9686 -177.454 2.1047 -168.6343 -51.2862 72.9426 9.0731 126.4213 -109.3499 1.16 -179.4561 -178.4089 0.975 -179.8617 0.3358 -0.0841 -179.8866 -179.7224 0.302 0.0847 -179.891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3313.1379921891 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= 1.49D-06 NBF= 724 NBsUse= 722 1.00D-06 EigRej= 6.00D-07 NBFU= 722 Berny optimization. local minimum Step number 19 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00154 0.00412 0.00687 0.01050 0.01248 0.01429 0.01492 0.01521 0.01760 0.01882 0.02052 0.02172 0.02214 0.02255 0.02267 0.02303 0.02381 0.02407 0.02434 0.02492 0.02499 0.02530 0.02622 0.02675 0.02704 0.02827 0.02970 0.03283 0.04896 0.10177 0.10222 0.10251 0.10601 0.10766 0.10801 0.10843 0.10918 0.11307 0.11772 0.13130 0.14153 0.14218 0.15853 0.15961 0.15999 0.16000 0.16001 0.16002 0.16004 0.16013 0.16025 0.16031 0.16089 0.18996 0.22499 0.22665 0.23533 0.23813 0.24219 0.24490 0.24795 0.24976 0.24998 0.25000 0.25001 0.25006 0.25044 0.25132 0.25159 0.25236 0.25465 0.25827 0.26921 0.28444 0.31621 0.34350 0.34560 0.34640 0.34755 0.34795 0.34803 0.35032 0.35192 0.35236 0.35318 0.35563 0.36074 0.36173 0.36481 0.37866 0.39131 0.40024 0.42444 0.43006 0.43352 0.44233 0.45860 0.46220 0.48398 0.49122 0.49352 0.51734 0.52323 0.53685 0.54411 0.56439 0.58050 0.58803 0.59783 0.60127 0.60528 0.61069 0.62098 0.62710 0.63983 0.64675 0.65278 0.90434 0.97983 1.03191 -3.13914384e-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 2.73087 2.74749 3.22419 3.46141 2.57237 2.53604 2.52862 2.52695 2.72380 2.50163 2.71112 2.53339 2.72123 2.63250 1.91598 2.58191 2.63814 2.57899 2.50598 2.56590 2.50949 2.50455 2.51947 2.53236 2.48672 2.64183 2.68379 2.64276 2.88970 2.61765 2.04000 2.60053 2.05124 2.68690 2.03635 2.06081 2.06002 2.05504 2.05402 2.06624 2.06591 2.06223 2.06206 2.05593 2.13123 1.87727 1.89363 1.82592 1.90788 1.79848 2.06741 2.06171 2.05258 2.11096 1.91084 1.94144 1.93029 2.22558 2.12730 1.75579 1.79695 2.06050 2.02391 2.18195 2.05285 2.04764 2.06892 2.17791 2.03615 2.07372 2.05312 2.15628 2.14050 2.09158 2.05080 1.89079 2.13183 2.26050 2.07679 2.10496 2.10143 1.85093 1.85464 1.92123 1.91243 1.95373 1.96485 1.99892 2.24569 2.03856 2.15349 2.02686 2.10276 2.05919 2.13495 2.08903 2.09173 2.00587 2.18558 1.92135 1.93113 1.82692 1.92194 1.92574 1.93495 1.83590 1.93154 1.93097 1.92000 1.91968 1.92405 1.93065 1.93072 1.83178 1.90422 1.93281 1.93316 -1.26127 2.73010 2.73202 0.44020 0.73736 -1.55447 -0.30688 2.79209 2.05508 -1.12914 -2.29364 0.80532 0.13105 -2.99880 1.05687 -1.07153 3.12636 3.12788 -0.01781 -3.13407 1.07613 -1.06176 -0.00743 3.13448 1.06147 -1.05057 -3.13637 0.64276 -2.47205 2.92149 -0.19332 -0.00998 3.13767 0.01683 -3.13604 -3.13042 -0.00011 -0.00920 3.13598 3.13908 0.00106 -3.11527 0.00013 3.12603 0.00987 -0.01517 3.13880 3.10694 -0.04713 -0.01633 3.13809 -0.00085 3.12687 -3.14038 0.00087 3.04660 -0.11791 -0.05248 3.06620 0.10869 -3.02057 -3.07220 0.08173 -0.00403 3.13364 -3.12456 0.01310 -2.88351 -0.82954 1.33403 0.23556 2.28953 -1.83008 0.04171 -3.11325 -3.09597 0.03227 -3.13846 0.00530 -0.00103 -3.14047 3.14134 0.00008 -0.00235 3.13958 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00001 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 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 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-0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00003 0.00004 0.00004 0.00003 0.00003 -0.00007 -0.00006 -0.00008 -0.00007 -0.00008 -0.00006 -0.00007 -0.00002 -0.00002 -0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00006 0.00002 0.00004 0.00000 -0.00002 -0.00004 -0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00004 -0.00001 -0.00005 0.00003 0.00002 0.00004 -0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00006 -0.00000 -0.00004 0.00001 0.00000 0.00001 0.00001 0.00002 0.00003 0.00004 0.00004 0.00003 0.00003 0.00003 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00001 0.00003 -0.00000 0.00002 -0.00001 0.00001 0.00001 0.00004 0.00002 -0.00000 0.00000 0.00003 0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00005 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00005 0.00011 0.00005 0.00011 0.00003 0.00010 -0.00003 -0.00004 -0.00003 -0.00005 -0.00003 -0.00004 -0.00013 -0.00010 0.00020 0.00019 0.00020 0.00005 0.00006 -0.00006 -0.00006 -0.00006 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00021 0.00017 0.00012 0.00008 -0.00002 -0.00005 -0.00000 0.00000 0.00003 0.00003 0.00002 0.00001 -0.00001 -0.00002 -0.00001 0.00003 0.00000 -0.00004 0.00002 0.00001 0.00004 0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00002 0.00000 -0.00004 -0.00007 -0.00002 -0.00005 -0.00001 0.00002 -0.00003 0.00000 0.00002 0.00002 0.00005 0.00005 0.00002 0.00003 0.00002 -0.00001 -0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00003 0.00000 0.00002 -0.00001 2.73088 2.74750 3.22423 3.46143 2.57236 2.53604 2.52865 2.52696 2.72378 2.50164 2.71111 2.53341 2.72123 2.63250 1.91598 2.58191 2.63815 2.57899 2.50598 2.56591 2.50949 2.50455 2.51947 2.53237 2.48671 2.64183 2.68378 2.64276 2.88968 2.61765 2.04000 2.60053 2.05124 2.68689 2.03635 2.06081 2.06002 2.05504 2.05402 2.06624 2.06592 2.06223 2.06207 2.05593 2.13123 1.87727 1.89361 1.82592 1.90789 1.79850 2.06740 2.06170 2.05257 2.11094 1.91079 1.94145 1.93029 2.22559 2.12729 1.75579 1.79695 2.06049 2.02390 2.18195 2.05287 2.04762 2.06892 2.17790 2.03615 2.07370 2.05313 2.15630 2.14050 2.09159 2.05080 1.89079 2.13183 2.26049 2.07679 2.10495 2.10144 1.85093 1.85463 1.92124 1.91243 1.95373 1.96485 1.99892 2.24569 2.03856 2.15349 2.02685 2.10277 2.05919 2.13496 2.08903 2.09173 2.00586 2.18559 1.92134 1.93113 1.82693 1.92194 1.92575 1.93493 1.83591 1.93155 1.93097 1.92000 1.91967 1.92405 1.93066 1.93072 1.83178 1.90421 1.93281 1.93316 -1.26121 2.73021 2.73207 0.44031 0.73739 -1.55437 -0.30691 2.79204 2.05505 -1.12919 -2.29367 0.80528 0.13092 -2.99891 1.05707 -1.07133 3.12656 3.12793 -0.01774 -3.13412 1.07607 -1.06181 -0.00742 3.13446 1.06147 -1.05056 -3.13636 0.64297 -2.47187 2.92161 -0.19323 -0.01000 3.13762 0.01683 -3.13603 -3.13039 -0.00007 -0.00917 3.13599 3.13907 0.00104 -3.11527 0.00017 3.12604 0.00984 -0.01515 3.13881 3.10699 -0.04712 -0.01634 3.13809 -0.00087 3.12685 -3.14040 0.00087 3.04656 -0.11797 -0.05250 3.06615 0.10867 -3.02055 -3.07223 0.08173 -0.00401 3.13366 -3.12451 0.01315 -2.88349 -0.82951 1.33405 0.23555 2.28953 -1.83009 0.04170 -3.11326 -3.09597 0.03225 -3.13846 0.00530 -0.00103 -3.14045 3.14137 0.00009 -0.00233 3.13957 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.000873 0.000214 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.895305e-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 1.4451 1.4539 1.7062 1.8317 1.3612 1.342 1.3381 1.3372 1.4414 1.3238 1.4347 1.3406 1.44 1.3931 1.0139 1.3663 1.396 1.3647 1.3261 1.3578 1.328 1.3254 1.3332 1.3401 1.3159 1.398 1.4202 1.3985 1.5292 1.3852 1.0795 1.3761 1.0855 1.4218 1.0776 1.0905 1.0901 1.0875 1.0869 1.0934 1.0932 1.0913 1.0912 1.088 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 42 122.1102 107.5597 108.4968 104.6176 109.3137 103.0455 118.4541 118.1273 117.6042 120.9491 109.4833 111.2366 110.5977 127.5161 121.8853 100.5991 102.9578 118.0577 115.9613 125.0168 117.6196 117.3211 118.5401 124.7849 116.6629 118.8152 117.6352 123.5459 122.6419 119.8388 117.5024 108.3343 122.1447 129.5172 118.9912 120.6052 120.4033 106.0503 106.2629 110.0784 109.5744 111.9406 112.5774 114.53 128.6688 116.8009 123.386 116.1305 120.4793 117.9832 122.3239 119.6928 119.8475 114.9278 125.2247 110.0851 110.6454 104.6749 110.1191 110.3368 110.8644 105.1895 110.6692 110.6362 110.008 109.9895 110.24 110.6182 110.6221 104.9533 109.1037 110.7421 110.7619 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -72.2652 156.423 156.5333 25.2214 42.2474 -89.0644 -17.5829 159.9748 117.7474 -64.695 -131.416 46.1416 7.5088 -171.8188 60.5542 -61.3939 179.1271 179.2142 -1.0202 -179.5688 61.6575 -60.8342 -0.4257 179.5922 60.8176 -60.1932 -179.7006 36.8275 -141.6378 167.3891 -11.0762 -0.5719 179.7753 0.9644 -179.6817 -179.3599 -0.006 -0.5269 179.6781 179.8559 0.0609 -178.4916 0.0075 179.1086 0.5655 -0.8694 179.8397 178.0146 -2.7001 -0.9355 179.7993 -0.0487 179.1563 -179.9305 0.0496 174.5572 -6.7556 -3.0071 175.6801 6.2272 -173.0658 -176.024 4.6829 -0.2308 179.5442 -179.0243 0.7506 -165.213 -47.5289 76.4343 13.4965 131.1807 -104.8561 2.3896 -178.3759 -177.3858 1.8487 -179.8203 0.3034 -0.0592 -179.9355 179.9858 0.0048 -0.1346 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0486264085 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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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:2.2327,-.9513,-1.404;3.71,2.5299,1.3255;4.2732,1.234,-.3077;2.4575,2.4517,-.432;1.0718,-2.7619,.5806;2.4611,.3031,-2.0842;3.111,-2.0966,-1.5794;-1.7891,2.7565,-.4868;-5.5796,.0917,.5929;.6912,-1.5157,-1.8689;-1.833,.5092,-.7371;-.5602,.4104,-1.2238;-1.5502,-1.6546,-1.0792;1.0473,-1.4253,2.4423;-3.6845,-.9208,-.2245;2.0274,-.6136,.3845;2.4191,.5637,1.0287;1.3763,-1.6011,1.1705;-.4679,-.9005,-1.4014;-2.4304,-.7505,-.6652;2.0939,.7264,2.3791;3.2122,1.6947,.3729;-2.4937,1.6428,-.3617;1.3938,-.2782,3.0268;-3.7826,1.4875,.0948;-4.3209,.1722,.1384;.2557,-3.7057,1.3022;-2.4155,3.9969,-.1299;-6.1851,-1.2135,.6527;.6482,-2.5213,-1.7466;2.3864,1.6189,2.9112;1.1059,-.1659,4.0674;-4.3856,2.3219,.413;-.7144,-3.2634,1.5316;.7516,-4.019,2.221;.1368,-4.5447,.6206;-1.6645,4.7597,-.3183;-2.6934,3.9986,.9276;-3.2958,4.1771,-.7525;-5.6219,-1.8682,1.3198;-6.2253,-1.6644,-.3401;-7.1875,-1.0404,1.0386; 0.2414025 0.1176664 0.1017564 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= 745 745 745 745 745 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= 1.70D-06 NBF= 724 NBsUse= 722 1.00D-06 EigRej= 7.09D-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= 743 743 743 743 743 MxSgAt= 42 MxSgA2= 42. 1 -2.20846273e+00 7.83452654e-01 2.67444673e+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 -0.000272699 -0.002527762 -0.001415578 0.007913057 -0.014120613 -0.005609753 0.010640082 0.006869520 0.008898930 -0.010116336 -0.003839651 0.009918643 -0.003383582 0.009006482 0.006790833 0.002315880 -0.008650303 0.009909363 0.007629010 0.014135528 0.000173071 0.011290270 -0.001357023 0.001537529 -0.009481609 -0.009894205 -0.001768555 -0.003038065 0.007611023 0.004590635 -0.001922704 -0.006847493 -0.000481922 0.014395748 -0.008778144 0.001926626 -0.003133902 0.015505790 -0.000770255 -0.003191855 0.004714317 -0.010189903 -0.004864225 0.011032958 -0.000558608 0.002229308 -0.001650889 -0.000622228 0.000484746 -0.000221192 -0.001231844 0.001219822 -0.003590922 0.003866986 0.003853603 0.008653309 0.000896543 -0.008643748 0.000468725 -0.001370110 0.001164098 -0.005164074 -0.001254239 -0.004789914 0.005955860 -0.007244637 -0.006861996 -0.001519418 -0.001076912 0.001848960 -0.007177069 -0.005483496 -0.004284433 -0.004777753 -0.000697971 0.008025189 -0.006210740 0.001163504 -0.003740733 0.007684787 -0.008514603 -0.001163525 -0.011761729 -0.000248913 -0.009965204 0.008232080 -0.001365710 0.001524164 0.000718920 -0.002519764 0.000927514 -0.001137180 0.001776361 0.000165548 -0.000737709 -0.001473257 -0.000168297 0.000894956 0.000014671 -0.000659447 -0.001959754 0.000404629 0.001795947 -0.001009865 0.000034278 -0.000250071 0.001140989 0.001612849 0.001652210 0.000215740 0.000301549 -0.000424108 0.000849813 -0.001632144 -0.000969954 0.000869681 0.001495576 0.001801144 0.000022129 -0.001166510 0.001372411 -0.000062318 0.001582882 -0.000922306 -0.001586801 -0.000198547 0.015505790 0.005456106 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1944.06377139280 -1944.06377214967 -0.000000756870 -1944.06377213494 0.000000014730 -1944.06377216387 -0.000000028926 -1944.06377216472 -0.000000000850 -1944.06377216471 0.000000000005 -1944.06377216467 0.000000000042 -1944.06377216470 -0.000000000031 -1944.06377216 8 1.938122466716e+03 -1.118469588607e+04 3.996212711150e+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) PT231260.300S 2022-06-14T13:34:51.000 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 0.877985 -0.142267 -0.035470 0.005652 -0.089142 -0.031820 -0.108026 -0.120645 -0.167859 -0.387888 -0.480084 0.378902 -0.205101 -0.001284 -0.227001 -0.655475 0.581486 -0.751551 -0.163087 0.083556 -0.574346 0.596287 0.134607 0.005273 0.135960 -0.230927 -0.177951 -0.252813 -0.221081 0.306465 0.147871 0.136709 0.139700 0.168628 0.163497 0.164332 0.185269 0.159868 0.162538 0.163366 0.165340 0.160527 -0.00000 -89.08314 -24.71868 -24.71641 -24.71435 -19.21086 -19.18802 -19.18744 -19.12914 -19.12636 -14.43390 -14.36769 -14.35050 -14.34551 -14.33470 -14.31966 -10.44422 -10.32895 -10.30940 -10.30718 -10.29645 -10.28493 -10.26363 -10.25391 -10.24823 -10.24727 -10.23935 -10.23641 -10.21351 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1.26960 1.27694 1.28468 1.29439 1.30404 1.30992 1.32080 1.32717 1.33696 1.34614 1.36578 1.36765 1.38250 1.39106 1.39526 1.39759 1.40405 1.40740 1.41555 1.42794 1.43133 1.43933 1.44697 1.45450 1.46007 1.47218 1.47475 1.48751 1.49530 1.49776 1.50372 1.50611 1.51694 1.52472 1.52808 1.52857 1.53241 1.54511 1.55092 1.56134 1.57259 1.57500 1.58352 1.58539 1.58975 1.59434 1.59536 1.61921 1.62406 1.63660 1.63749 1.64885 1.65520 1.66864 1.66981 1.67679 1.68215 1.68576 1.69158 1.70664 1.71476 1.71934 1.72611 1.73696 1.75144 1.75657 1.76662 1.77269 1.77948 1.78360 1.79448 1.80327 1.82198 1.83134 1.84001 1.84865 1.85262 1.86575 1.88252 1.88480 1.88893 1.89057 1.91804 1.92657 1.93420 1.95102 1.95477 1.96339 1.97344 1.97410 1.97737 1.98578 2.01278 2.02284 2.02618 2.03770 2.04932 2.06204 2.06498 2.07180 2.08172 2.08669 2.08749 2.09424 2.11361 2.11974 2.13735 2.14090 2.16578 2.17126 2.18033 2.19197 2.20180 2.22589 2.23614 2.24275 2.25399 2.29573 2.33130 2.34887 2.35214 2.37146 2.37879 2.39721 2.41443 2.42459 2.43183 2.44114 2.45114 2.45720 2.46074 2.47964 2.48575 2.49642 2.50236 2.51127 2.51656 2.52021 2.52323 2.53437 2.54308 2.57801 2.59209 2.59822 2.61469 2.61816 2.63634 2.63969 2.64361 2.65739 2.66895 2.67996 2.69727 2.71789 2.72837 2.72989 2.73452 2.74374 2.74928 2.76533 2.77519 2.78882 2.80323 2.80864 2.81833 2.82949 2.83185 2.84280 2.84947 2.86021 2.86286 2.86619 2.87854 2.89129 2.89232 2.90127 2.91102 2.92691 2.93501 2.94085 2.95865 2.96194 2.97912 2.98821 3.00267 3.00460 3.01145 3.01864 3.02118 3.03502 3.04496 3.04871 3.06461 3.07380 3.09354 3.10375 3.10667 3.13808 3.15547 3.16000 3.17035 3.21436 3.21742 3.22873 3.23247 3.25620 3.28271 3.31983 3.35108 3.36941 3.37128 3.42628 3.45317 3.48977 3.50005 3.52322 3.53635 3.57183 3.61930 3.62703 3.63958 3.66698 3.67593 3.71421 3.73433 3.74368 3.75062 3.75466 3.75582 3.77105 3.77283 3.77806 3.78121 3.78658 3.80064 3.80561 3.84062 3.87137 3.87908 3.91918 3.92423 3.93259 3.94862 3.95784 3.96018 3.98469 4.01282 4.01902 4.06000 4.06323 4.09134 4.09865 4.12271 4.12699 4.13509 4.18200 4.21489 4.22625 4.25704 4.34683 4.39808 4.48004 4.48176 4.49191 4.65363 4.69314 4.70368 4.92652 4.93916 4.94596 4.98797 4.99857 5.07697 5.09941 5.10345 5.13368 5.15968 5.18687 5.20249 5.21827 5.28203 5.34643 5.38765 5.41400 5.43431 5.46763 5.78853 5.79317 5.81130 6.34352 6.37627 6.39086 6.39820 6.40835 6.47106 6.49679 6.74065 6.78184 8.23916 17.39350 17.47707 17.57945 23.51129 23.66811 23.71587 23.87163 23.88164 23.88913 23.90158 23.91430 23.92431 23.92808 23.93836 24.00394 24.08120 24.09562 35.48796 35.54654 35.63743 35.67266 35.69696 35.74533 49.91166 49.93113 49.94853 49.95352 49.96139 66.76208 66.77693 66.83868 189.35560 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 0.651566 -0.141403 -0.047956 -0.008564 -0.054985 0.012212 -0.105577 -0.110597 -0.180442 -0.209944 -0.399444 0.327996 -0.156714 0.109368 -0.182774 -0.635366 0.570806 -0.936059 -0.225621 0.022772 -0.552524 0.584175 -0.006946 0.005041 0.279993 -0.223400 -0.167424 -0.236616 -0.214871 0.276110 0.152075 0.140735 0.140427 0.181076 0.165425 0.166577 0.186809 0.162908 0.165405 0.164464 0.168404 0.162882 -0.00000 -3.04535247e+00 8.85327276e-01 2.40894623e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.7405 2.2503 6.1229 10.1227 -170.9823 -154.6995 -173.5362 -7.8317 9.3649 -1.2397 -4.5763 11.7065 -7.1302 -7.8317 9.3649 -1.2397 -133.2281 72.5032 30.1535 -54.4527 20.6614 39.6545 8.2429 15.6686 15.6388 6.0066 -8026.0395 -2970.0212 -1867.8279 303.6355 -43.2391 -119.4285 -65.3832 39.2295 45.1119 -1951.9549 -1785.1204 -897.6956 -91.1290 -10.9030 49.4474 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1944.0637722 7.557E-9 4.287E-6 -3.7680333,7.9297213,-4.1616881,2.3421257,-7.6410287,-5.4658329 C01 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Gaussian 16 GINC-DEPAZ09 APULGAR Optimization pyroxsulam CONF42 gas 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 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Optimization pyroxsulam CONF42 gas 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/gas/CONF42/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 1.4451 1.4539 1.7062 1.8317 1.3612 1.342 1.3381 1.3372 1.4414 1.3238 1.4347 1.3406 1.44 1.3931 1.0139 1.3663 1.396 1.3647 1.3261 1.3578 1.328 1.3254 1.3332 1.3401 1.3159 1.398 1.4202 1.3985 1.5292 1.3852 1.0795 1.3761 1.0855 1.4218 1.0776 1.0905 1.0901 1.0875 1.0869 1.0934 1.0932 1.0913 1.0912 1.088 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 42 122.1102 107.5597 108.4968 104.6176 109.3137 103.0455 118.4541 118.1273 117.6042 120.9491 109.4833 111.2366 110.5977 127.5161 121.8853 100.5991 102.9578 118.0577 115.9613 125.0168 117.6196 117.3211 118.5401 124.7849 116.6629 118.8152 117.6352 123.5459 122.6419 119.8388 117.5024 108.3343 122.1447 129.5172 118.9912 120.6052 120.4033 106.0503 106.2629 110.0784 109.5744 111.9406 112.5774 114.53 128.6688 116.8009 123.386 116.1305 120.4793 117.9832 122.3239 119.6928 119.8475 114.9278 125.2247 110.0851 110.6454 104.6749 110.1191 110.3368 110.8644 105.1895 110.6692 110.6362 110.008 109.9895 110.24 110.6182 110.6221 104.9533 109.1037 110.7421 110.7619 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -72.2652 156.423 156.5333 25.2214 42.2474 -89.0644 -17.5829 159.9748 117.7474 -64.695 -131.416 46.1416 7.5088 -171.8188 60.5542 -61.3939 179.1271 179.2142 -1.0202 -179.5688 61.6575 -60.8342 -0.4257 179.5922 60.8176 -60.1932 -179.7006 36.8275 -141.6378 167.3891 -11.0762 -0.5719 179.7753 0.9644 -179.6817 -179.3599 -0.006 -0.5269 179.6781 179.8559 0.0609 -178.4916 0.0075 179.1086 0.5655 -0.8694 179.8397 178.0146 -2.7001 -0.9355 179.7993 -0.0487 179.1563 -179.9305 0.0496 174.5572 -6.7556 -3.0071 175.6801 6.2272 -173.0658 -176.024 4.6829 -0.2308 179.5442 -179.0243 0.7506 -165.213 -47.5289 76.4343 13.4965 131.1807 -104.8561 2.3896 -178.3759 -177.3858 1.8487 -179.8203 0.3034 -0.0592 -179.9355 179.9858 0.0048 -0.1346 179.8844 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00164 0.00228 0.00415 0.00452 0.00472 0.00616 0.00745 0.00851 0.01153 0.01305 0.01434 0.01476 0.01507 0.01519 0.01823 0.01904 0.01933 0.01951 0.02209 0.02371 0.02579 0.03142 0.03395 0.03620 0.03712 0.04308 0.04470 0.04803 0.05091 0.08228 0.08327 0.08377 0.08442 0.08537 0.08599 0.09539 0.10694 0.10829 0.11534 0.11808 0.12418 0.12789 0.12815 0.12845 0.12988 0.13031 0.13967 0.15580 0.16427 0.17315 0.17613 0.18460 0.18663 0.18737 0.18738 0.18877 0.18913 0.19036 0.19625 0.20351 0.20550 0.20718 0.20917 0.21734 0.21812 0.22911 0.22966 0.23053 0.23676 0.23707 0.25146 0.25874 0.26108 0.26382 0.27035 0.29886 0.30115 0.31351 0.32160 0.33029 0.33106 0.33168 0.33499 0.33643 0.33904 0.34074 0.34423 0.34587 0.34800 0.35246 0.35364 0.35766 0.35948 0.36052 0.36675 0.36820 0.37346 0.37918 0.38979 0.40471 0.41470 0.43122 0.44969 0.45578 0.46260 0.47411 0.48026 0.49375 0.49426 0.51486 0.51908 0.52729 0.55247 0.57154 0.58476 0.59969 0.60710 0.61098 0.64031 0.81106 Angle between quadratic step and forces= 72.22 degrees. 1 2 0.00026625 0.00000002 0.00000001 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 2.73087 2.74749 3.22419 3.46141 2.57237 2.53604 2.52862 2.52695 2.72380 2.50163 2.71112 2.53339 2.72123 2.63250 1.91598 2.58191 2.63814 2.57899 2.50598 2.56590 2.50949 2.50455 2.51947 2.53236 2.48672 2.64183 2.68379 2.64276 2.88970 2.61765 2.04000 2.60053 2.05124 2.68690 2.03635 2.06081 2.06002 2.05504 2.05402 2.06624 2.06591 2.06223 2.06206 2.05593 2.13123 1.87727 1.89363 1.82592 1.90788 1.79848 2.06741 2.06171 2.05258 2.11096 1.91084 1.94144 1.93029 2.22558 2.12730 1.75579 1.79695 2.06050 2.02391 2.18195 2.05285 2.04764 2.06892 2.17791 2.03615 2.07372 2.05312 2.15628 2.14050 2.09158 2.05080 1.89079 2.13183 2.26050 2.07679 2.10496 2.10143 1.85093 1.85464 1.92123 1.91243 1.95373 1.96485 1.99892 2.24569 2.03856 2.15349 2.02686 2.10276 2.05919 2.13495 2.08903 2.09173 2.00587 2.18558 1.92135 1.93113 1.82692 1.92194 1.92574 1.93495 1.83590 1.93154 1.93097 1.92000 1.91968 1.92405 1.93065 1.93072 1.83178 1.90422 1.93281 1.93316 -1.26127 2.73010 2.73202 0.44020 0.73736 -1.55447 -0.30688 2.79209 2.05508 -1.12914 -2.29364 0.80532 0.13105 -2.99880 1.05687 -1.07153 3.12636 3.12788 -0.01781 -3.13407 1.07613 -1.06176 -0.00743 3.13448 1.06147 -1.05057 -3.13637 0.64276 -2.47205 2.92149 -0.19332 -0.00998 3.13767 0.01683 -3.13604 -3.13042 -0.00011 -0.00920 3.13598 3.13908 0.00106 -3.11527 0.00013 3.12603 0.00987 -0.01517 3.13880 3.10694 -0.04713 -0.01633 3.13809 -0.00085 3.12687 -3.14038 0.00087 3.04660 -0.11791 -0.05248 3.06620 0.10869 -3.02057 -3.07220 0.08173 -0.00403 3.13364 -3.12456 0.01310 -2.88351 -0.82954 1.33403 0.23556 2.28953 -1.83008 0.04171 -3.11325 -3.09597 0.03227 -3.13846 0.00530 -0.00103 -3.14047 3.14134 0.00008 -0.00235 3.13958 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00001 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 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00005 0.00003 -0.00001 -0.00000 0.00004 0.00002 -0.00002 0.00002 -0.00000 0.00003 0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 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0.00006 0.00006 0.00005 0.00003 -0.00002 -0.00004 -0.00002 0.00002 0.00002 -0.00002 0.00001 0.00001 0.00004 0.00002 -0.00002 0.00000 -0.00003 -0.00004 -0.00001 -0.00000 -0.00002 -0.00007 -0.00003 -0.00007 -0.00002 -0.00000 -0.00002 -0.00000 0.00003 0.00003 0.00008 0.00007 0.00006 0.00008 0.00007 0.00002 0.00003 0.00002 -0.00001 -0.00003 -0.00001 -0.00002 -0.00001 -0.00000 0.00001 0.00002 0.00002 0.00002 0.00001 0.00000 0.00002 0.00001 0.00005 0.00003 -0.00001 -0.00000 0.00004 0.00002 -0.00002 0.00002 -0.00000 0.00003 0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00002 -0.00000 -0.00001 -0.00001 -0.00002 -0.00007 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 0.00017 0.00008 0.00016 0.00007 0.00015 -0.00007 -0.00007 -0.00007 -0.00007 -0.00007 -0.00007 -0.00021 -0.00019 0.00017 0.00017 0.00019 0.00010 0.00012 -0.00011 -0.00011 -0.00011 -0.00000 -0.00001 0.00003 0.00003 0.00003 0.00024 0.00020 0.00012 0.00009 -0.00001 -0.00008 0.00000 -0.00000 0.00006 0.00006 0.00005 0.00003 -0.00002 -0.00004 -0.00002 0.00002 0.00002 -0.00002 0.00001 0.00001 0.00004 0.00002 -0.00002 0.00000 -0.00003 -0.00004 -0.00001 -0.00000 -0.00002 -0.00007 -0.00003 -0.00007 -0.00002 -0.00000 -0.00002 -0.00000 0.00003 0.00003 0.00008 0.00007 0.00006 0.00008 0.00007 0.00002 0.00003 0.00002 -0.00001 -0.00003 -0.00001 -0.00002 -0.00001 -0.00000 0.00001 0.00002 0.00002 0.00002 0.00001 0.00000 2.73089 2.74750 3.22424 3.46144 2.57235 2.53604 2.52866 2.52697 2.72378 2.50165 2.71112 2.53342 2.72123 2.63249 1.91598 2.58191 2.63815 2.57898 2.50598 2.56591 2.50948 2.50454 2.51948 2.53237 2.48671 2.64183 2.68378 2.64276 2.88967 2.61764 2.04000 2.60053 2.05124 2.68689 2.03635 2.06081 2.06003 2.05504 2.05402 2.06624 2.06591 2.06223 2.06206 2.05593 2.13123 1.87727 1.89360 1.82591 1.90789 1.79850 2.06741 2.06170 2.05257 2.11094 1.91078 1.94146 1.93029 2.22559 2.12729 1.75579 1.79696 2.06049 2.02390 2.18195 2.05287 2.04763 2.06892 2.17790 2.03615 2.07371 2.05312 2.15629 2.14050 2.09160 2.05080 1.89079 2.13183 2.26050 2.07679 2.10495 2.10144 1.85094 1.85463 1.92124 1.91243 1.95372 1.96485 1.99892 2.24569 2.03857 2.15349 2.02685 2.10277 2.05919 2.13496 2.08903 2.09173 2.00586 2.18559 1.92135 1.93113 1.82693 1.92194 1.92575 1.93493 1.83591 1.93155 1.93097 1.92000 1.91968 1.92405 1.93065 1.93072 1.83178 1.90422 1.93281 1.93316 -1.26118 2.73026 2.73210 0.44036 0.73743 -1.55432 -0.30695 2.79202 2.05501 -1.12921 -2.29371 0.80525 0.13084 -2.99899 1.05704 -1.07135 3.12655 3.12797 -0.01769 -3.13418 1.07602 -1.06187 -0.00743 3.13446 1.06149 -1.05054 -3.13634 0.64300 -2.47184 2.92162 -0.19323 -0.00999 3.13759 0.01684 -3.13604 -3.13036 -0.00005 -0.00915 3.13600 3.13905 0.00102 -3.11528 0.00015 3.12605 0.00985 -0.01517 3.13881 3.10699 -0.04710 -0.01634 3.13809 -0.00088 3.12683 -3.14039 0.00086 3.04657 -0.11798 -0.05251 3.06613 0.10866 -3.02057 -3.07222 0.08173 -0.00399 3.13366 -3.12449 0.01317 -2.88345 -0.82946 1.33410 0.23558 2.28957 -1.83006 0.04169 -3.11328 -3.09597 0.03224 -3.13847 0.00530 -0.00103 -3.14045 3.14137 0.00010 -0.00234 3.13958 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.001016 0.000266 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.904822e-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 1.4451 1.4539 1.7062 1.8317 1.3612 1.342 1.3381 1.3372 1.4414 1.3238 1.4347 1.3406 1.44 1.3931 1.0139 1.3663 1.396 1.3647 1.3261 1.3578 1.328 1.3254 1.3332 1.3401 1.3159 1.398 1.4202 1.3985 1.5292 1.3852 1.0795 1.3761 1.0855 1.4218 1.0776 1.0905 1.0901 1.0875 1.0869 1.0934 1.0932 1.0913 1.0912 1.088 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 42 122.1102 107.5597 108.4968 104.6176 109.3137 103.0455 118.4541 118.1273 117.6042 120.9491 109.4833 111.2366 110.5977 127.5161 121.8853 100.5991 102.9578 118.0577 115.9613 125.0168 117.6196 117.3211 118.5401 124.7849 116.6629 118.8152 117.6352 123.5459 122.6419 119.8388 117.5024 108.3343 122.1447 129.5172 118.9912 120.6052 120.4033 106.0503 106.2629 110.0784 109.5744 111.9406 112.5774 114.53 128.6688 116.8009 123.386 116.1305 120.4793 117.9832 122.3239 119.6928 119.8475 114.9278 125.2247 110.0851 110.6454 104.6749 110.1191 110.3368 110.8644 105.1895 110.6692 110.6362 110.008 109.9895 110.24 110.6182 110.6221 104.9533 109.1037 110.7421 110.7619 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -72.2652 156.423 156.5333 25.2214 42.2474 -89.0644 -17.5829 159.9748 117.7474 -64.695 -131.416 46.1416 7.5088 -171.8188 60.5542 -61.3939 179.1271 179.2142 -1.0202 -179.5688 61.6575 -60.8342 -0.4257 179.5922 60.8176 -60.1932 -179.7006 36.8275 -141.6378 167.3891 -11.0762 -0.5719 179.7753 0.9644 -179.6817 -179.3599 -0.006 -0.5269 179.6781 179.8559 0.0609 -178.4916 0.0075 179.1086 0.5655 -0.8694 179.8397 178.0146 -2.7001 -0.9355 179.7993 -0.0487 179.1563 -179.9305 0.0496 174.5572 -6.7556 -3.0071 175.6801 6.2272 -173.0658 -176.024 4.6829 -0.2308 179.5442 -179.0243 0.7506 -165.213 -47.5289 76.4343 13.4965 131.1807 -104.8561 2.3896 -178.3759 -177.3858 1.8487 -179.8203 0.3034 -0.0592 -179.9355 179.9858 0.0048 -0.1346 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3306.3471545612 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 -0.0502185246 0.000000 4.663847 0.000000 3.184431 2.159658 0.000000 3.546194 2.159542 2.189688 0.000000 2.926557 5.959710 5.196601 5.488801 0.000000 1.445115 4.259624 2.702944 2.710337 4.292506 0.000000 1.453908 5.495604 3.749694 4.736039 3.044108 2.536896 0.000000 5.546517 5.794396 6.253055 4.257882 6.306858 5.160877 6.982625 0.000000 8.130664 9.632100 9.959539 8.438927 7.237655 8.477280 9.221387 4.757646 0.000000 1.706168 5.973628 4.777911 4.574342 2.774485 2.546980 2.505374 5.129665 6.925787 0.000000 4.371270 6.249984 6.164010 4.719669 4.568796 4.505179 5.651807 2.261663 3.997493 3.428206 0.000000 3.112421 5.406053 4.987850 3.728303 3.997857 3.143246 4.459754 2.749062 5.347561 2.385800 1.366287 0.000000 3.861414 7.138755 6.546002 5.774246 3.294832 4.575255 4.708764 4.457077 4.699084 2.380455 2.208791 2.294608 0.000000 4.052661 4.896999 5.004030 5.028033 2.291962 5.047303 4.569856 5.840486 7.045289 4.326786 4.705975 4.403842 4.381812 0.000000 6.033676 8.305887 8.244618 7.010069 5.163287 6.536394 7.028275 4.145383 2.298882 4.712113 2.394885 3.540049 2.413294 5.454842 0.000000 1.831702 3.687570 2.989345 3.201172 2.359414 2.668900 2.688974 5.165420 7.642394 2.770740 4.173836 3.214133 4.003123 2.419465 5.752398 0.000000 2.871980 2.370766 2.381787 2.387463 3.615996 3.124124 3.789194 4.981395 8.024460 3.963057 4.604541 3.738157 5.011936 2.799254 6.405318 1.397994 0.000000 2.789998 4.747167 4.314477 4.490265 1.337206 3.923804 3.288882 5.635177 7.182163 3.116842 4.288588 3.678211 3.691690 1.325351 5.293411 1.420198 2.407048 0.000000 2.701162 6.054650 5.313209 4.553590 3.124737 3.239484 3.777757 3.994421 5.575880 1.393058 2.071673 1.326109 1.357816 4.164759 3.425112 3.081952 4.047797 3.241461 0.000000 4.725592 7.240778 7.000300 5.848151 4.226473 5.201047 5.775406 3.569677 3.494185 3.432020 1.396044 2.271065 1.327965 4.712324 1.340070 4.581760 5.302342 4.310990 2.101381 0.000000 4.140786 2.640960 3.496572 3.318377 4.055529 4.498371 4.967231 5.235687 7.904149 5.004005 5.017823 4.486107 5.559527 2.393502 6.548402 2.403814 1.398487 2.718980 4.847910 5.649670 0.000000 3.334329 1.361237 1.342016 1.338087 4.948264 2.921929 4.265551 5.184530 8.939446 4.656971 5.300162 4.292972 6.000523 4.324735 7.400120 2.594591 1.529164 3.856037 4.840088 6.236672 2.492665 0.000000 5.491328 6.489902 6.779391 5.017351 5.744722 5.414017 6.846786 1.323805 3.583314 4.731917 1.364744 2.449557 3.503946 5.460178 2.830028 5.107620 5.218580 5.277084 3.413628 2.413346 5.421987 5.753222 0.000000 4.559549 4.018049 4.657965 4.532940 3.500940 5.253555 5.241444 5.628994 7.395174 5.098351 5.019884 4.728662 5.236521 1.333245 6.064063 2.737839 2.398408 2.279554 4.843839 5.336570 1.385203 3.773911 5.503172 0.000000 6.661677 7.664155 8.069760 6.336103 6.469774 6.718202 7.947964 2.433670 2.329309 5.734949 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8.238738 8.793908 7.589053 6.083070 4.006135 8.676729 9.841024 4.776429 7.996943 3.657700 2.379058 6.936611 6.478449 0.000000 2.256751 6.657818 5.414096 5.452692 2.377582 3.373113 2.504782 5.948272 7.147409 1.013894 4.044604 3.213764 2.455462 4.348189 4.863091 3.175351 4.511684 3.144220 1.997949 3.712489 5.445949 5.370300 5.397083 5.326586 6.252374 5.958195 3.294204 7.381427 7.359428 0.000000 5.025044 2.257493 3.750961 3.446136 5.133382 5.166351 5.873305 5.502256 8.435842 5.962298 5.687255 5.219304 6.491220 3.358605 7.289598 3.390752 2.158322 3.797247 5.752693 6.450339 1.079519 2.670397 5.876013 2.144223 6.782716 7.400631 5.956544 6.161202 9.305584 6.469727 0.000000 5.641196 4.643947 5.579652 5.378025 4.347227 6.316533 6.295577 6.136905 7.538827 6.101920 5.672369 5.577163 5.979860 2.056825 6.475954 3.822707 3.389693 3.244221 5.737991 5.936750 2.149968 4.641936 5.987082 1.085469 6.512453 6.708327 4.571603 6.880784 8.118896 6.289622 2.482296 0.000000 7.603820 8.149501 8.756571 6.896361 7.460334 7.562354 8.927067 2.782198 2.536132 6.760787 3.335354 4.578958 5.106748 6.904741 3.378400 7.052952 7.055153 7.011701 5.387404 3.798074 6.956697 7.623795 2.154257 6.855240 1.077592 2.168128 7.659241 2.642271 3.974255 7.311583 7.252251 7.049851 0.000000 4.759123 7.292447 6.963110 6.824869 2.084809 5.989809 5.066912 6.439540 5.983914 4.073493 4.542043 4.594880 3.178553 2.703973 4.170436 3.981774 4.971722 2.695273 3.774461 3.752995 4.952047 6.429855 5.551663 3.948608 5.835115 5.172164 1.090536 7.639696 5.907903 3.626792 5.946015 4.397543 6.776764 0.000000 4.974502 7.241730 6.811004 7.198532 2.091389 6.335478 4.868852 7.726251 7.722185 4.795574 5.994575 5.762611 4.666949 2.619932 5.937830 4.073996 5.020272 2.709245 4.933007 5.398006 4.934109 6.489718 7.018443 3.880157 7.443184 6.901759 1.090116 8.933716 7.645179 4.242108 5.910630 4.287381 8.358676 1.787584 0.000000 4.626574 7.957077 7.166920 7.446054 2.013543 6.018348 4.436192 7.631735 7.360280 3.959835 5.591547 5.333063 3.753479 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7.775307 5.139948 7.251155 6.992154 7.675589 5.848043 5.003828 7.124869 7.055722 2.686791 7.491701 2.861659 4.228939 8.886675 1.093235 6.275478 7.836523 7.228713 7.840150 2.447040 8.200098 9.612491 9.473056 1.785783 1.793815 0.000000 8.363962 10.316378 10.496909 9.327820 6.793458 9.035355 9.204469 6.272379 2.090762 7.081500 4.923278 6.106030 4.730782 6.777467 2.652611 7.807717 8.405781 7.004916 5.908063 3.921129 8.209000 9.572504 4.994071 7.393388 4.018033 2.692895 6.158125 6.839731 1.091283 7.010244 8.878368 7.463957 4.461833 5.106375 6.786742 6.388696 7.891405 6.568838 6.800857 0.000000 8.554464 10.912200 10.891249 9.609491 7.436389 9.075614 9.428141 6.264671 2.090745 7.084993 4.916723 6.097495 4.733201 7.790318 2.649936 8.350793 9.031289 7.750517 5.903988 3.916873 9.072985 10.042828 4.986286 8.444435 4.011288 2.688637 6.990481 6.827058 1.091198 7.068038 9.773043 8.684370 4.454468 6.035730 7.796202 7.049520 7.878496 6.793466 6.547932 1.777938 0.000000 9.732211 11.471066 11.761510 10.362682 8.449257 10.230024 10.678481 6.773998 2.016379 8.411519 5.850231 7.151595 6.053277 8.362444 3.725772 9.247941 9.739676 8.583202 7.150254 5.061333 9.542732 10.773993 5.585061 8.841577 4.344522 3.240101 7.910390 7.036482 1.087953 8.446804 10.111323 8.872421 4.421251 6.861933 8.561553 8.130237 8.123228 6.752898 6.751048 1.793185 1.793328 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:2.2327,-.9513,-1.404;3.71,2.5299,1.3255;4.2732,1.234,-.3077;2.4575,2.4517,-.432;1.0718,-2.7619,.5806;2.4611,.3031,-2.0842;3.111,-2.0966,-1.5794;-1.7891,2.7565,-.4868;-5.5796,.0917,.5929;.6912,-1.5157,-1.8689;-1.833,.5092,-.7371;-.5602,.4104,-1.2238;-1.5502,-1.6546,-1.0792;1.0473,-1.4253,2.4423;-3.6845,-.9208,-.2245;2.0274,-.6136,.3845;2.4191,.5637,1.0287;1.3763,-1.6011,1.1705;-.4679,-.9005,-1.4014;-2.4304,-.7505,-.6652;2.0939,.7264,2.3791;3.2122,1.6947,.3729;-2.4937,1.6428,-.3617;1.3938,-.2782,3.0268;-3.7826,1.4875,.0948;-4.3209,.1722,.1384;.2557,-3.7057,1.3022;-2.4155,3.9969,-.1299;-6.1851,-1.2135,.6527;.6482,-2.5213,-1.7466;2.3864,1.6189,2.9112;1.1059,-.1659,4.0674;-4.3856,2.3219,.413;-.7144,-3.2634,1.5316;.7516,-4.019,2.221;.1368,-4.5447,.6206;-1.6645,4.7597,-.3183;-2.6934,3.9986,.9276;-3.2958,4.1771,-.7525;-5.6219,-1.8682,1.3198;-6.2253,-1.6644,-.3401;-7.1875,-1.0404,1.0386; 0.2414025 0.1176664 0.1017564 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= 1.70D-06 NBF= 724 NBsUse= 722 1.00D-06 EigRej= 7.09D-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= 742 741 742 742 742 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1944.06377216491 -1944.06377216474 0.000000000168 -1944.06377216491 -0.000000000171 -1944.06377216 3 1.938122466839e+03 -1.118469587745e+04 3.996212702411e+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 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= 750000000 NMat= 126 IRICut= 315 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 73.20% of shell-pairs survive, threshold= 0.20 IRatSp=73. 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= 2.79D+02 6.36D+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= 1.16D+02 1.79D+00. 126 vectors produced by pass 2 Test12= 6.78D-14 1.00D-09 XBig12= 9.11D-01 7.13D-02. 126 vectors produced by pass 3 Test12= 6.78D-14 1.00D-09 XBig12= 6.06D-03 6.33D-03. 126 vectors produced by pass 4 Test12= 6.78D-14 1.00D-09 XBig12= 2.80D-05 3.59D-04. 119 vectors produced by pass 5 Test12= 6.78D-14 1.00D-09 XBig12= 4.78D-08 1.21D-05. 70 vectors produced by pass 6 Test12= 6.78D-14 1.00D-09 XBig12= 7.23D-11 6.75D-07. 5 vectors produced by pass 7 Test12= 6.78D-14 1.00D-09 XBig12= 1.02D-13 3.66D-08. 1 vectors produced by pass 8 Test12= 6.78D-14 1.00D-09 XBig12= 1.69D-16 1.56D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 825 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 246.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 278.027 8.753 255.804 -27.435 11.470 205.857 392.402 14.940 418.768 -63.444 28.069 337.358 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT149729S 2022-06-14T15:18:53.000 -89.08314 -24.71868 -24.71641 -24.71435 -19.21086 -19.18803 -19.18744 -19.12914 -19.12636 -14.43390 -14.36769 -14.35050 -14.34551 -14.33470 -14.31966 -10.44422 -10.32895 -10.30940 -10.30718 -10.29645 -10.28493 -10.26363 -10.25391 -10.24823 -10.24727 -10.23935 -10.23641 -10.21351 -10.21049 -8.14365 -6.10674 -6.10558 -6.10515 -1.32641 -1.23840 -1.23482 -1.14693 -1.13854 -1.11467 -1.11388 -1.10341 -1.02635 -0.98657 -0.98144 -0.96409 -0.92640 -0.86915 -0.86374 -0.81478 -0.81043 -0.77272 -0.74964 -0.74204 -0.73428 -0.70811 -0.68465 -0.66283 -0.65179 -0.65174 -0.63472 -0.60479 -0.60408 -0.60146 -0.59522 -0.57719 -0.57270 -0.54929 -0.54133 -0.53761 -0.53551 -0.52518 -0.51654 -0.50900 -0.50191 -0.49792 -0.49352 -0.48917 -0.48621 -0.48152 -0.47446 -0.46860 -0.45866 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0.83049 0.84128 0.84888 0.86070 0.86429 0.87966 0.88581 0.89327 0.89786 0.90234 0.90501 0.92301 0.92772 0.93080 0.93664 0.94355 0.94945 0.95693 0.95995 0.96570 0.97552 0.98075 0.98205 0.99249 0.99353 1.00063 1.00204 1.00933 1.01597 1.01971 1.02963 1.03458 1.03775 1.04608 1.05048 1.06028 1.06099 1.06833 1.07207 1.07417 1.08010 1.08453 1.10665 1.11518 1.12017 1.12383 1.13125 1.13925 1.14303 1.15278 1.16329 1.16764 1.18310 1.19017 1.19561 1.20617 1.21544 1.21855 1.23564 1.23649 1.24505 1.25117 1.25440 1.25901 1.26960 1.27694 1.28468 1.29439 1.30404 1.30992 1.32080 1.32717 1.33696 1.34614 1.36578 1.36765 1.38250 1.39106 1.39526 1.39759 1.40405 1.40740 1.41555 1.42794 1.43133 1.43933 1.44697 1.45450 1.46007 1.47218 1.47475 1.48751 1.49530 1.49776 1.50372 1.50611 1.51694 1.52472 1.52808 1.52857 1.53241 1.54511 1.55092 1.56134 1.57259 1.57500 1.58352 1.58539 1.58975 1.59434 1.59536 1.61921 1.62406 1.63660 1.63749 1.64885 1.65520 1.66864 1.66981 1.67679 1.68215 1.68576 1.69158 1.70664 1.71476 1.71934 1.72611 1.73696 1.75144 1.75657 1.76662 1.77269 1.77948 1.78360 1.79448 1.80327 1.82198 1.83134 1.84001 1.84865 1.85262 1.86575 1.88252 1.88480 1.88893 1.89057 1.91804 1.92657 1.93420 1.95102 1.95477 1.96339 1.97344 1.97410 1.97737 1.98578 2.01278 2.02284 2.02618 2.03770 2.04932 2.06204 2.06498 2.07180 2.08172 2.08669 2.08749 2.09424 2.11361 2.11974 2.13735 2.14090 2.16578 2.17126 2.18033 2.19197 2.20180 2.22589 2.23614 2.24275 2.25399 2.29573 2.33130 2.34887 2.35214 2.37146 2.37879 2.39721 2.41443 2.42459 2.43183 2.44114 2.45114 2.45720 2.46074 2.47964 2.48575 2.49642 2.50236 2.51127 2.51656 2.52021 2.52323 2.53437 2.54308 2.57801 2.59209 2.59822 2.61469 2.61816 2.63634 2.63969 2.64361 2.65739 2.66895 2.67996 2.69727 2.71789 2.72837 2.72989 2.73452 2.74374 2.74928 2.76533 2.77519 2.78882 2.80323 2.80864 2.81833 2.82949 2.83185 2.84280 2.84947 2.86021 2.86286 2.86619 2.87854 2.89129 2.89232 2.90127 2.91102 2.92691 2.93501 2.94085 2.95865 2.96194 2.97912 2.98821 3.00267 3.00460 3.01145 3.01864 3.02118 3.03502 3.04496 3.04871 3.06461 3.07380 3.09354 3.10375 3.10667 3.13808 3.15547 3.16000 3.17035 3.21436 3.21742 3.22873 3.23247 3.25620 3.28271 3.31983 3.35108 3.36941 3.37128 3.42628 3.45317 3.48977 3.50005 3.52322 3.53635 3.57183 3.61930 3.62703 3.63958 3.66698 3.67593 3.71421 3.73433 3.74368 3.75062 3.75466 3.75582 3.77105 3.77283 3.77806 3.78121 3.78658 3.80064 3.80561 3.84062 3.87137 3.87908 3.91918 3.92423 3.93259 3.94862 3.95784 3.96018 3.98469 4.01282 4.01902 4.06000 4.06323 4.09134 4.09865 4.12271 4.12699 4.13509 4.18200 4.21489 4.22625 4.25704 4.34683 4.39808 4.48004 4.48176 4.49191 4.65363 4.69314 4.70368 4.92652 4.93916 4.94596 4.98797 4.99857 5.07697 5.09941 5.10345 5.13368 5.15968 5.18687 5.20249 5.21827 5.28203 5.34643 5.38765 5.41400 5.43431 5.46763 5.78853 5.79317 5.81130 6.34352 6.37627 6.39086 6.39820 6.40835 6.47106 6.49679 6.74065 6.78184 8.23916 17.39350 17.47707 17.57945 23.51129 23.66811 23.71587 23.87163 23.88164 23.88913 23.90158 23.91430 23.92431 23.92808 23.93836 24.00394 24.08120 24.09562 35.48796 35.54654 35.63743 35.67266 35.69696 35.74533 49.91166 49.93113 49.94853 49.95352 49.96139 66.76208 66.77693 66.83868 189.35560 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 0.651566 -0.141403 -0.047956 -0.008564 -0.054985 0.012212 -0.105577 -0.110597 -0.180442 -0.209944 -0.399445 0.327996 -0.156714 0.109368 -0.182774 -0.635366 0.570806 -0.936059 -0.225621 0.022772 -0.552524 0.584175 -0.006946 0.005041 0.279993 -0.223400 -0.167424 -0.236616 -0.214871 0.276110 0.152075 0.140735 0.140427 0.181076 0.165425 0.166577 0.186809 0.162908 0.165405 0.164464 0.168404 0.162882 -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 0.651566 -0.141403 -0.047956 -0.008564 -0.054985 0.012212 -0.105577 -0.110597 -0.180442 0.066166 -0.399445 0.327996 -0.156714 0.109368 -0.182774 -0.635366 0.570806 -0.936059 -0.225621 0.022772 -0.400450 0.584175 -0.006946 0.145777 0.420421 -0.223400 0.345654 0.278507 0.280879 -0.00000 -3.04535274e+00 8.85326329e-01 2.40894615e+00 2.78026777e+02 8.75297799e+00 2.55804412e+02 -2.74346816e+01 1.14697073e+01 2.05856568e+02 -0.0013 0.0009 0.0012 1.5630 2.9727 3.5447 9.0709 14.6820 18.0314 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.0577 14.6819 18.0251 50.3134 63.3925 70.5395 91.9504 98.2987 103.4994 122.3958 133.9003 151.8885 157.0636 166.7157 174.3697 185.2168 185.7412 202.7372 210.8966 218.8965 232.8327 247.9842 263.9092 281.8181 288.4050 310.7251 313.5592 334.8978 353.1613 377.5460 389.0269 404.2904 421.6732 431.4420 485.8713 504.8253 517.7146 535.1288 552.1431 556.4392 588.3339 598.4345 636.8223 646.8142 659.7783 663.7310 682.7842 696.5413 704.7620 733.7933 742.5403 778.5321 787.6488 791.2417 793.0817 817.4976 853.0142 855.4386 884.5217 889.2809 952.5642 991.1204 1013.6642 1029.8918 1047.4989 1049.5490 1093.0540 1106.0362 1135.3931 1158.6524 1171.1160 1172.0816 1172.7915 1173.5121 1181.1029 1184.7812 1197.2834 1210.3626 1221.8760 1236.0756 1247.5628 1283.9591 1290.2183 1301.9830 1304.9620 1341.0744 1357.7389 1404.9819 1417.7987 1422.9884 1469.1993 1476.9297 1483.6387 1483.9746 1487.1355 1490.7300 1496.9097 1498.2539 1499.9895 1507.3371 1509.3155 1537.1660 1580.1507 1588.7630 1593.6452 1620.3356 1671.5621 3025.6509 3044.4044 3051.2997 3096.8979 3118.3181 3131.6198 3152.3522 3158.7187 3160.0741 3162.9033 3231.6711 3250.3453 3576.8883 5.8233 8.6978 6.1524 5.2143 8.2176 4.4229 3.6526 7.7788 4.3892 3.5241 8.5004 5.4260 2.7235 2.9391 3.0727 1.4871 2.1870 5.5480 1.5407 8.8461 6.8850 6.6170 2.0966 7.1769 5.0532 9.4554 8.2259 7.6771 8.9265 7.1810 8.3153 8.2758 6.6864 7.0959 7.9171 6.0666 10.8172 11.5899 5.0449 6.2898 9.3011 6.2627 4.6250 5.0297 4.5695 5.8517 7.2179 4.1286 9.9118 3.9751 5.3844 9.9040 8.2130 6.1454 1.9641 5.9974 1.4507 3.1607 7.7582 6.0857 7.2851 1.3940 9.0639 9.8927 6.6013 9.1547 3.8005 7.8302 13.5778 4.4988 6.3958 1.2751 1.2711 1.2710 2.1609 2.3068 1.5277 1.3920 3.3382 2.7716 3.7739 7.0107 3.7311 3.8854 2.9308 3.5019 7.8019 3.0376 2.4607 3.6816 1.2631 1.7910 1.1262 1.0441 1.2006 1.2696 1.1614 1.0436 1.3974 1.6176 1.7316 7.3049 6.3653 6.8232 6.3615 6.3298 9.2303 1.0331 1.0294 1.0290 1.1078 1.1072 1.1080 1.1067 1.1067 1.1023 1.0915 1.0932 1.0924 1.0746 0.0003 0.0011 0.0012 0.0078 0.0195 0.0130 0.0182 0.0443 0.0277 0.0311 0.0898 0.0738 0.0396 0.0481 0.0550 0.0301 0.0445 0.1344 0.0404 0.2497 0.2199 0.2397 0.0860 0.3358 0.2476 0.5379 0.4765 0.5073 0.6560 0.6031 0.7415 0.7970 0.7005 0.7782 1.1012 0.9109 1.7082 1.9554 0.9062 1.1474 1.8969 1.3214 1.1051 1.2398 1.1720 1.5188 1.9826 1.1802 2.9006 1.2611 1.7492 3.5368 3.0020 2.2668 0.7279 2.3615 0.6219 1.3627 3.5762 2.8356 3.8947 0.8068 5.4873 6.1823 4.2676 5.9416 2.6753 5.6437 10.3127 3.5584 5.1682 1.0321 1.0301 1.0313 1.7761 1.9078 1.2902 1.2015 2.9364 2.4950 3.4607 6.8095 3.6594 3.8806 2.9406 3.7108 8.4739 3.5328 2.9143 4.3922 1.6063 2.3018 1.4605 1.3547 1.5644 1.6623 1.5334 1.3802 1.8525 2.1654 2.3242 10.1697 9.3641 10.1474 9.5190 9.7915 15.1954 5.5721 5.6216 5.6444 6.2598 6.3433 6.4023 6.4794 6.5057 6.4853 6.4334 6.7265 6.7999 8.1006 0.5004 0.6473 0.4465 0.1165 2.5658 4.7916 1.5295 0.1007 0.3611 1.7551 0.3069 3.6924 0.2325 0.0552 3.5790 0.7594 0.7376 1.0389 2.9068 5.0332 0.7315 2.7718 4.3227 0.3939 3.4983 2.1992 6.9452 2.5626 4.6872 4.1458 2.8844 4.7264 7.7804 7.7017 33.8886 3.1648 7.3058 13.8552 18.1885 17.7037 8.6201 4.5762 44.6383 149.2396 14.4247 6.6221 9.2869 1.2366 40.0792 19.4668 23.8366 41.8092 29.0788 4.4351 38.9327 16.6793 19.8829 142.3515 10.4860 4.9356 25.1800 0.0681 35.9233 127.3504 13.3252 130.5204 26.9286 113.7008 286.2812 311.3368 143.9725 1.1865 0.2961 1.6059 15.5792 17.0898 60.3072 4.8791 26.8344 129.0821 292.2832 42.2201 6.1725 32.8243 139.6803 72.7171 209.5002 252.8422 353.5493 55.0843 43.9231 16.9157 36.1009 11.6929 167.6242 219.5054 38.6759 10.8609 130.5094 60.0131 16.1245 84.0663 38.7900 92.2547 584.7018 91.5623 517.9782 33.8831 37.4922 31.0217 18.3110 16.7477 16.9084 17.7038 11.3605 5.7594 11.4315 1.3810 2.5977 67.3017 0.02 0.01 -0.01 -0.10 -0.01 0.08 -0.04 0.02 0.08 -0.05 -0.01 0.05 0.02 -0.05 -0.06 0.03 0.02 0.02 0.02 0.01 -0.01 -0.02 0.04 -0.19 0.09 0.02 0.14 0.02 0.01 -0.04 0.02 0.03 -0.05 0.00 0.02 -0.10 0.05 0.01 0.06 -0.06 -0.07 -0.04 0.07 0.02 0.11 -0.02 -0.03 -0.00 -0.06 -0.03 0.02 -0.02 -0.05 -0.03 0.02 0.02 -0.03 0.05 0.02 0.05 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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 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 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/triazolopyr #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction pyroxsulam CONF42 gas 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 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0.2414025 0.1176664 0.1017564 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= 1.70D-06 NBF= 724 NBsUse= 722 1.00D-06 EigRej= 7.09D-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= 743 743 743 743 743 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1944.06377216469 -1944.06377216 1 1.938122466842e+03 -1.118469587740e+04 3.996212702358e+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. PT982S 2022-06-14T15:19:35.000 -89.08314 -24.71868 -24.71641 -24.71435 -19.21086 -19.18803 -19.18744 -19.12914 -19.12636 -14.43390 -14.36769 -14.35050 -14.34551 -14.33470 -14.31966 -10.44422 -10.32895 -10.30940 -10.30718 -10.29645 -10.28493 -10.26363 -10.25391 -10.24823 -10.24727 -10.23935 -10.23641 -10.21351 -10.21049 -8.14365 -6.10674 -6.10558 -6.10515 -1.32641 -1.23840 -1.23482 -1.14693 -1.13854 -1.11467 -1.11388 -1.10341 -1.02635 -0.98657 -0.98144 -0.96409 -0.92640 -0.86915 -0.86374 -0.81478 -0.81043 -0.77272 -0.74964 -0.74204 -0.73428 -0.70811 -0.68465 -0.66283 -0.65179 -0.65174 -0.63472 -0.60479 -0.60408 -0.60146 -0.59522 -0.57719 -0.57270 -0.54929 -0.54133 -0.53761 -0.53551 -0.52518 -0.51654 -0.50900 -0.50191 -0.49792 -0.49352 -0.48917 -0.48621 -0.48152 -0.47446 -0.46860 -0.45866 -0.45346 -0.45027 -0.44803 -0.44015 -0.43449 -0.43181 -0.42285 -0.41868 -0.40969 -0.40599 -0.39403 -0.38449 -0.38053 -0.37608 -0.37358 -0.36063 -0.35457 -0.34538 -0.34363 -0.33721 -0.33004 -0.31732 -0.31194 -0.30595 -0.30033 -0.29910 -0.27466 -0.26507 -0.25204 -0.08500 -0.05126 -0.04797 -0.03373 -0.01809 -0.00712 0.00026 0.00638 0.01078 0.01343 0.01669 0.02138 0.02593 0.03061 0.03154 0.03632 0.03755 0.04019 0.04513 0.05267 0.05414 0.05828 0.05893 0.06199 0.06592 0.06677 0.07230 0.07564 0.08047 0.08304 0.08565 0.08910 0.09067 0.09348 0.09819 0.10061 0.10174 0.10570 0.10651 0.10974 0.11233 0.11341 0.12130 0.12231 0.12637 0.12824 0.13086 0.13459 0.13760 0.13838 0.14079 0.14344 0.14638 0.14828 0.15239 0.15609 0.15655 0.15805 0.16480 0.16678 0.16958 0.17279 0.17444 0.17971 0.18516 0.18701 0.18815 0.18966 0.19080 0.19552 0.19850 0.20118 0.20379 0.20525 0.21157 0.21298 0.21616 0.21872 0.22138 0.22207 0.22434 0.22773 0.22902 0.23224 0.23341 0.23548 0.24052 0.24141 0.24446 0.24952 0.25465 0.25660 0.25952 0.26219 0.26513 0.26877 0.27034 0.27198 0.27561 0.28033 0.28107 0.28490 0.28719 0.28855 0.29353 0.29688 0.29971 0.30438 0.30552 0.30762 0.31261 0.31461 0.32123 0.32221 0.32655 0.33244 0.33363 0.33722 0.33886 0.34111 0.34389 0.34694 0.35237 0.35319 0.35454 0.35700 0.36502 0.36763 0.37090 0.37424 0.37637 0.38446 0.38622 0.39146 0.39171 0.39834 0.39911 0.40363 0.40769 0.40898 0.41578 0.41723 0.41945 0.42256 0.42589 0.42894 0.43194 0.43589 0.44146 0.44429 0.44729 0.45068 0.45976 0.46422 0.46630 0.47607 0.47954 0.48766 0.49335 0.49929 0.50437 0.51151 0.51870 0.52050 0.52571 0.53017 0.53666 0.53757 0.53993 0.54539 0.54813 0.56199 0.56538 0.56898 0.57055 0.57948 0.58248 0.58847 0.59094 0.59280 0.60078 0.60333 0.61246 0.61574 0.61959 0.62733 0.63053 0.63894 0.64198 0.65527 0.66167 0.66483 0.67167 0.67371 0.67946 0.69138 0.69301 0.70443 0.70496 0.71266 0.71464 0.71929 0.72906 0.73830 0.74205 0.74576 0.75260 0.75788 0.76994 0.77296 0.78217 0.78696 0.79485 0.80585 0.81182 0.82576 0.83049 0.84128 0.84888 0.86070 0.86429 0.87966 0.88581 0.89327 0.89786 0.90234 0.90501 0.92301 0.92772 0.93080 0.93664 0.94355 0.94945 0.95693 0.95995 0.96570 0.97552 0.98075 0.98205 0.99249 0.99353 1.00063 1.00204 1.00933 1.01597 1.01971 1.02963 1.03458 1.03775 1.04608 1.05048 1.06028 1.06099 1.06833 1.07207 1.07417 1.08010 1.08453 1.10665 1.11518 1.12017 1.12383 1.13125 1.13925 1.14303 1.15278 1.16329 1.16764 1.18310 1.19017 1.19561 1.20617 1.21544 1.21855 1.23564 1.23649 1.24505 1.25117 1.25440 1.25901 1.26960 1.27694 1.28468 1.29439 1.30404 1.30992 1.32080 1.32717 1.33696 1.34614 1.36578 1.36765 1.38250 1.39106 1.39526 1.39759 1.40405 1.40740 1.41555 1.42794 1.43133 1.43933 1.44697 1.45450 1.46007 1.47218 1.47475 1.48751 1.49530 1.49776 1.50372 1.50611 1.51694 1.52472 1.52808 1.52857 1.53241 1.54511 1.55092 1.56134 1.57259 1.57500 1.58352 1.58539 1.58975 1.59434 1.59536 1.61921 1.62406 1.63660 1.63749 1.64885 1.65520 1.66864 1.66981 1.67679 1.68215 1.68576 1.69158 1.70664 1.71476 1.71934 1.72611 1.73696 1.75144 1.75657 1.76662 1.77269 1.77948 1.78360 1.79448 1.80327 1.82198 1.83134 1.84001 1.84865 1.85262 1.86575 1.88252 1.88480 1.88893 1.89057 1.91804 1.92657 1.93420 1.95102 1.95477 1.96339 1.97344 1.97410 1.97737 1.98578 2.01278 2.02284 2.02618 2.03770 2.04932 2.06204 2.06498 2.07180 2.08172 2.08669 2.08749 2.09424 2.11361 2.11974 2.13735 2.14090 2.16578 2.17126 2.18033 2.19197 2.20180 2.22589 2.23614 2.24275 2.25399 2.29573 2.33130 2.34887 2.35214 2.37146 2.37879 2.39721 2.41443 2.42459 2.43183 2.44114 2.45114 2.45720 2.46074 2.47964 2.48575 2.49642 2.50236 2.51127 2.51656 2.52021 2.52323 2.53437 2.54308 2.57801 2.59209 2.59822 2.61469 2.61816 2.63634 2.63969 2.64361 2.65739 2.66895 2.67996 2.69727 2.71789 2.72837 2.72989 2.73452 2.74374 2.74928 2.76533 2.77519 2.78882 2.80323 2.80864 2.81833 2.82949 2.83185 2.84280 2.84947 2.86021 2.86286 2.86619 2.87854 2.89129 2.89232 2.90127 2.91102 2.92691 2.93501 2.94085 2.95865 2.96194 2.97912 2.98821 3.00267 3.00460 3.01145 3.01864 3.02118 3.03502 3.04496 3.04871 3.06461 3.07380 3.09354 3.10375 3.10667 3.13808 3.15547 3.16000 3.17035 3.21436 3.21742 3.22873 3.23247 3.25620 3.28271 3.31983 3.35108 3.36941 3.37128 3.42628 3.45317 3.48977 3.50005 3.52322 3.53635 3.57183 3.61930 3.62703 3.63958 3.66698 3.67593 3.71421 3.73433 3.74368 3.75062 3.75466 3.75582 3.77105 3.77283 3.77806 3.78121 3.78658 3.80064 3.80561 3.84062 3.87137 3.87908 3.91918 3.92423 3.93259 3.94862 3.95784 3.96018 3.98469 4.01282 4.01902 4.06000 4.06323 4.09134 4.09865 4.12271 4.12699 4.13509 4.18200 4.21489 4.22625 4.25704 4.34683 4.39808 4.48004 4.48176 4.49191 4.65363 4.69314 4.70368 4.92652 4.93916 4.94596 4.98797 4.99857 5.07697 5.09941 5.10345 5.13368 5.15968 5.18687 5.20249 5.21827 5.28203 5.34643 5.38765 5.41400 5.43431 5.46763 5.78853 5.79317 5.81130 6.34352 6.37627 6.39086 6.39820 6.40835 6.47106 6.49679 6.74065 6.78184 8.23916 17.39350 17.47707 17.57945 23.51129 23.66811 23.71587 23.87163 23.88164 23.88913 23.90158 23.91430 23.92431 23.92808 23.93836 24.00394 24.08120 24.09562 35.48796 35.54654 35.63743 35.67266 35.69696 35.74533 49.91166 49.93113 49.94853 49.95352 49.96139 66.76208 66.77693 66.83868 189.35560 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 0.651566 -0.141403 -0.047956 -0.008564 -0.054985 0.012212 -0.105577 -0.110597 -0.180442 -0.209944 -0.399445 0.327996 -0.156714 0.109368 -0.182774 -0.635366 0.570806 -0.936059 -0.225621 0.022771 -0.552524 0.584175 -0.006946 0.005041 0.279993 -0.223400 -0.167424 -0.236616 -0.214871 0.276110 0.152075 0.140735 0.140427 0.181076 0.165425 0.166577 0.186809 0.162908 0.165405 0.164464 0.168404 0.162882 -0.00000 -7.7405 2.2503 6.1229 10.1227 -170.9823 -154.6995 -173.5362 -7.8317 9.3649 -1.2397 -4.5763 11.7065 -7.1302 -7.8317 9.3649 -1.2397 -133.2281 72.5032 30.1535 -54.4527 20.6614 39.6545 8.2429 15.6686 15.6388 6.0066 -8026.0394 -2970.0212 -1867.8279 303.6356 -43.2391 -119.4286 -65.3831 39.2295 45.1119 -1951.9548 -1785.1204 -897.6956 -91.1290 -10.9030 49.4474 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ09 APULGAR 2022-06-14T00:00:00.000 0 Wavefunction pyroxsulam CONF42 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1944.0637722 RMSD=2.756e-09 Dipole=-2.7662712,-1.8971255,-2.1470109 Quadrupole=-3.7680325,7.9297221,-4.1616896,2.3421229,-7.6410295,-5.4658315 PG=C01 [X(C14H13F3N6O5S1)] 0 2.0318286452 1.5395468286 1.0542424808 0 4.0735793778 -2.3307529724 -0.5592937439 0 4.3789021518 -0.576808898 0.6632374533 0 2.715223866 -1.9401216796 1.0734642921 0 0.7895979561 2.573415633 -1.3855765469 0 2.3642539981 0.5588768663 2.0622780732 0 2.756648792 2.7934768663 0.9271868589 0 -1.4611900569 -2.7686635579 1.0988951592 0 -5.4658590819 -1.0161492053 -0.779006081 0 0.4089269915 2.0035989281 1.3029480866 0 -1.784893729 -0.5638148147 0.712917881 0 -0.5648382801 -0.1713103603 1.186356621 0 -1.7804967005 1.628909798 0.4470277266 0 1.036971709 0.7885497246 -2.801963154 0 -3.7569721319 0.4186128766 -0.2258123324 0 1.9777834434 0.7033167674 -0.5745389947 0 2.5443064833 -0.5435164221 -0.8553339293 0 1.2643637864 1.3457188582 -1.6211115103 0 -0.6387736198 1.1387870259 0.9946711885 0 -2.5210310907 0.5396683848 0.2777569511 0 2.3239679481 -1.1090568465 -2.1152464866 0 3.4233946427 -1.3396198346 0.1099458688 0 -2.283109032 -1.832830865 0.6504238039 0 1.5514413095 -0.4191503827 -3.0350389298 0 -3.5508707871 -1.9770175927 0.1349030384 0 -4.236759494 -0.8051869032 -0.2870216679 0 -0.0862461565 3.170143333 -2.3624935729 0 -1.9140128541 -4.1299163646 1.0846895304 0 -6.2161530168 0.1328536944 -1.2154600139 0 0.2553318338 2.9232387272 0.904637307 0 2.7516598777 -2.0669022957 -2.3701456003 0 1.343176483 -0.8473723731 -4.010485187 0 -4.0307443509 -2.937720519 0.0455984581 0 -0.9815201209 2.5596739852 -2.4852947928 0 0.424746758 3.2829654182 -3.3187942176 0 -0.3447202835 4.1402996752 -1.9446386211 0 -1.0913898824 -4.7080229793 1.4976309375 0 -2.1243692807 -4.456027824 0.0624666983 0 -2.8034767917 -4.2466264178 1.7095054849 0 -5.6941547145 0.6484797805 -2.0232637416 0 -6.3700065837 0.8281232801 -0.3886336397 0 -7.1656244294 -0.2677944165 -1.5642107918 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 geom=checkguess=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:2.0318,1.5395,1.0542;4.0736,-2.3308,-.5593;4.3789,-.5768,.6632;2.7152,-1.9401,1.0735;.7896,2.5734,-1.3856;2.3643,.5589,2.0623;2.7566,2.7935,.9272;-1.4612,-2.7687,1.0989;-5.4659,-1.0161,-.779;.4089,2.0036,1.3029;-1.7849,-.5638,.7129;-.5648,-.1713,1.1864;-1.7805,1.6289,.447;1.037,.7885,-2.802;-3.757,.4186,-.2258;1.9778,.7033,-.5745;2.5443,-.5435,-.8553;1.2644,1.3457,-1.6211;-.6388,1.1388,.9947;-2.521,.5397,.2778;2.324,-1.1091,-2.1152;3.4234,-1.3396,.1099;-2.2831,-1.8328,.6504;1.5514,-.4192,-3.035;-3.5509,-1.977,.1349;-4.2368,-.8052,-.287;-.0862,3.1701,-2.3625;-1.914,-4.1299,1.0847;-6.2162,.1329,-1.2155;.2553,2.9232,.9046;2.7517,-2.0669,-2.3701;1.3432,-.8474,-4.0105;-4.0307,-2.9377,.0456;-.9815,2.5597,-2.4853;.4247,3.283,-3.3188;-.3447,4.1403,-1.9446;-1.0914,-4.708,1.4976;-2.1244,-4.456,.0625;-2.8035,-4.2466,1.7095;-5.6942,.6485,-2.0233;-6.37,.8281,-.3886;-7.1656,-.2678,-1.5642; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/triazolopyr #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 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 CONF42 gas 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 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0.2414025 0.1176664 0.1017564 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= 1.70D-06 NBF= 724 NBsUse= 722 1.00D-06 EigRej= 7.09D-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= 743 743 743 743 743 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1944.06377216469 -1944.06377216 1 1.938122466842e+03 -1.118469587740e+04 3.996212702358e+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 3.8837 319.24 0.0001 0.000 111 112 0.70360 -1943.92104905 2 Singlet-A 4.3345 286.04 0.0242 0.000 110 112 0.70256 3 Singlet-A 4.5437 272.87 0.0615 0.000 107 112 -0.15132 109 112 0.65545 111 113 0.13320 4 Singlet-A 4.6943 264.12 0.0126 0.000 106 112 0.16122 107 112 0.65343 109 112 0.12948 5 Singlet-A 4.7734 259.74 0.0961 0.000 109 112 -0.14318 110 115 0.19432 111 113 0.63138 111 115 0.10742 6 Singlet-A 4.9065 252.69 0.0118 0.000 110 115 -0.11079 111 114 0.67421 111 115 -0.12041 7 Singlet-A 5.0854 243.80 0.0106 0.000 110 113 0.52581 110 114 -0.21239 111 113 0.15532 111 115 -0.36529 8 Singlet-A 5.1589 240.33 0.0012 0.000 108 112 0.69513 9 Singlet-A 5.3077 233.59 0.0572 0.000 106 112 0.15517 110 113 0.29320 110 114 0.59802 10 Singlet-A 5.4111 229.13 0.0078 0.000 104 112 -0.12796 106 112 0.61635 107 112 -0.14402 109 113 -0.16058 109 114 -0.10933 110 114 -0.13971 PT55109.800S 2022-06-14T15:57:54.000 -89.08314 -24.71868 -24.71641 -24.71435 -19.21086 -19.18803 -19.18744 -19.12914 -19.12636 -14.43390 -14.36769 -14.35050 -14.34551 -14.33470 -14.31966 -10.44422 -10.32895 -10.30940 -10.30718 -10.29645 -10.28493 -10.26363 -10.25391 -10.24823 -10.24727 -10.23935 -10.23641 -10.21351 -10.21049 -8.14365 -6.10674 -6.10558 -6.10515 -1.32641 -1.23840 -1.23482 -1.14693 -1.13854 -1.11467 -1.11388 -1.10341 -1.02635 -0.98657 -0.98144 -0.96409 -0.92640 -0.86915 -0.86374 -0.81478 -0.81043 -0.77272 -0.74964 -0.74204 -0.73428 -0.70811 -0.68465 -0.66283 -0.65179 -0.65174 -0.63472 -0.60479 -0.60408 -0.60146 -0.59522 -0.57719 -0.57270 -0.54929 -0.54133 -0.53761 -0.53551 -0.52518 -0.51654 -0.50900 -0.50191 -0.49792 -0.49352 -0.48917 -0.48621 -0.48152 -0.47446 -0.46860 -0.45866 -0.45346 -0.45027 -0.44803 -0.44015 -0.43449 -0.43181 -0.42285 -0.41868 -0.40969 -0.40599 -0.39403 -0.38449 -0.38053 -0.37608 -0.37358 -0.36063 -0.35457 -0.34538 -0.34363 -0.33721 -0.33004 -0.31732 -0.31194 -0.30595 -0.30033 -0.29910 -0.27466 -0.26507 -0.25204 -0.08500 -0.05126 -0.04797 -0.03373 -0.01809 -0.00712 0.00026 0.00638 0.01078 0.01343 0.01669 0.02138 0.02593 0.03061 0.03154 0.03632 0.03755 0.04019 0.04513 0.05267 0.05414 0.05828 0.05893 0.06199 0.06592 0.06677 0.07230 0.07564 0.08047 0.08304 0.08565 0.08910 0.09067 0.09348 0.09819 0.10061 0.10174 0.10570 0.10651 0.10974 0.11233 0.11341 0.12130 0.12231 0.12637 0.12824 0.13086 0.13459 0.13760 0.13838 0.14079 0.14344 0.14638 0.14828 0.15239 0.15609 0.15655 0.15805 0.16480 0.16678 0.16958 0.17279 0.17444 0.17971 0.18516 0.18701 0.18815 0.18966 0.19080 0.19552 0.19850 0.20118 0.20379 0.20525 0.21157 0.21298 0.21616 0.21872 0.22138 0.22207 0.22434 0.22773 0.22902 0.23224 0.23341 0.23548 0.24052 0.24141 0.24446 0.24952 0.25465 0.25660 0.25952 0.26219 0.26513 0.26877 0.27034 0.27198 0.27561 0.28033 0.28107 0.28490 0.28719 0.28855 0.29353 0.29688 0.29971 0.30438 0.30552 0.30762 0.31261 0.31461 0.32123 0.32221 0.32655 0.33244 0.33363 0.33722 0.33886 0.34111 0.34389 0.34694 0.35237 0.35319 0.35454 0.35700 0.36502 0.36763 0.37090 0.37424 0.37637 0.38446 0.38622 0.39146 0.39171 0.39834 0.39911 0.40363 0.40769 0.40898 0.41578 0.41723 0.41945 0.42256 0.42589 0.42894 0.43194 0.43589 0.44146 0.44429 0.44729 0.45068 0.45976 0.46422 0.46630 0.47607 0.47954 0.48766 0.49335 0.49929 0.50437 0.51151 0.51870 0.52050 0.52571 0.53017 0.53666 0.53757 0.53993 0.54539 0.54813 0.56199 0.56538 0.56898 0.57055 0.57948 0.58248 0.58847 0.59094 0.59280 0.60078 0.60333 0.61246 0.61574 0.61959 0.62733 0.63053 0.63894 0.64198 0.65527 0.66167 0.66483 0.67167 0.67371 0.67946 0.69138 0.69301 0.70443 0.70496 0.71266 0.71464 0.71929 0.72906 0.73830 0.74205 0.74576 0.75260 0.75788 0.76994 0.77296 0.78217 0.78696 0.79485 0.80585 0.81182 0.82576 0.83049 0.84128 0.84888 0.86070 0.86429 0.87966 0.88581 0.89327 0.89786 0.90234 0.90501 0.92301 0.92772 0.93080 0.93664 0.94355 0.94945 0.95693 0.95995 0.96570 0.97552 0.98075 0.98205 0.99249 0.99353 1.00063 1.00204 1.00933 1.01597 1.01971 1.02963 1.03458 1.03775 1.04608 1.05048 1.06028 1.06099 1.06833 1.07207 1.07417 1.08010 1.08453 1.10665 1.11518 1.12017 1.12383 1.13125 1.13925 1.14303 1.15278 1.16329 1.16764 1.18310 1.19017 1.19561 1.20617 1.21544 1.21855 1.23564 1.23649 1.24505 1.25117 1.25440 1.25901 1.26960 1.27694 1.28468 1.29439 1.30404 1.30992 1.32080 1.32717 1.33696 1.34614 1.36578 1.36765 1.38250 1.39106 1.39526 1.39759 1.40405 1.40740 1.41555 1.42794 1.43133 1.43933 1.44697 1.45450 1.46007 1.47218 1.47475 1.48751 1.49530 1.49776 1.50372 1.50611 1.51694 1.52472 1.52808 1.52857 1.53241 1.54511 1.55092 1.56134 1.57259 1.57500 1.58352 1.58539 1.58975 1.59434 1.59536 1.61921 1.62406 1.63660 1.63749 1.64885 1.65520 1.66864 1.66981 1.67679 1.68215 1.68576 1.69158 1.70664 1.71476 1.71934 1.72611 1.73696 1.75144 1.75657 1.76662 1.77269 1.77948 1.78360 1.79448 1.80327 1.82198 1.83134 1.84001 1.84865 1.85262 1.86575 1.88252 1.88480 1.88893 1.89057 1.91804 1.92657 1.93420 1.95102 1.95477 1.96339 1.97344 1.97410 1.97737 1.98578 2.01278 2.02284 2.02618 2.03770 2.04932 2.06204 2.06498 2.07180 2.08172 2.08669 2.08749 2.09424 2.11361 2.11974 2.13735 2.14090 2.16578 2.17126 2.18033 2.19197 2.20180 2.22589 2.23614 2.24275 2.25399 2.29573 2.33130 2.34887 2.35214 2.37146 2.37879 2.39721 2.41443 2.42459 2.43183 2.44114 2.45114 2.45720 2.46074 2.47964 2.48575 2.49642 2.50236 2.51127 2.51656 2.52021 2.52323 2.53437 2.54308 2.57801 2.59209 2.59822 2.61469 2.61816 2.63634 2.63969 2.64361 2.65739 2.66895 2.67996 2.69727 2.71789 2.72837 2.72989 2.73452 2.74374 2.74928 2.76533 2.77519 2.78882 2.80323 2.80864 2.81833 2.82949 2.83185 2.84280 2.84947 2.86021 2.86286 2.86619 2.87854 2.89129 2.89232 2.90127 2.91102 2.92691 2.93501 2.94085 2.95865 2.96194 2.97912 2.98821 3.00267 3.00460 3.01145 3.01864 3.02118 3.03502 3.04496 3.04871 3.06461 3.07380 3.09354 3.10375 3.10667 3.13808 3.15547 3.16000 3.17035 3.21436 3.21742 3.22873 3.23247 3.25620 3.28271 3.31983 3.35108 3.36941 3.37128 3.42628 3.45317 3.48977 3.50005 3.52322 3.53635 3.57183 3.61930 3.62703 3.63958 3.66698 3.67593 3.71421 3.73433 3.74368 3.75062 3.75466 3.75582 3.77105 3.77283 3.77806 3.78121 3.78658 3.80064 3.80561 3.84062 3.87137 3.87908 3.91918 3.92423 3.93259 3.94862 3.95784 3.96018 3.98469 4.01282 4.01902 4.06000 4.06323 4.09134 4.09865 4.12271 4.12699 4.13509 4.18200 4.21489 4.22625 4.25704 4.34683 4.39808 4.48004 4.48176 4.49191 4.65363 4.69314 4.70368 4.92652 4.93916 4.94596 4.98797 4.99857 5.07697 5.09941 5.10345 5.13368 5.15968 5.18687 5.20249 5.21827 5.28203 5.34643 5.38765 5.41400 5.43431 5.46763 5.78853 5.79317 5.81130 6.34352 6.37627 6.39086 6.39820 6.40835 6.47106 6.49679 6.74065 6.78184 8.23916 17.39350 17.47707 17.57945 23.51129 23.66811 23.71587 23.87163 23.88164 23.88913 23.90158 23.91430 23.92431 23.92808 23.93836 24.00394 24.08120 24.09562 35.48796 35.54654 35.63743 35.67266 35.69696 35.74533 49.91166 49.93113 49.94853 49.95352 49.96139 66.76208 66.77693 66.83868 189.35560 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 0.651566 -0.141403 -0.047956 -0.008564 -0.054985 0.012212 -0.105577 -0.110597 -0.180442 -0.209944 -0.399445 0.327996 -0.156714 0.109368 -0.182774 -0.635366 0.570806 -0.936059 -0.225621 0.022771 -0.552524 0.584175 -0.006946 0.005041 0.279993 -0.223400 -0.167424 -0.236616 -0.214871 0.276110 0.152075 0.140735 0.140427 0.181076 0.165425 0.166577 0.186809 0.162908 0.165405 0.164464 0.168404 0.162882 -0.00000 -7.7405 2.2503 6.1229 10.1227 -170.9823 -154.6995 -173.5362 -7.8317 9.3649 -1.2397 -4.5763 11.7065 -7.1302 -7.8317 9.3649 -1.2397 -133.2281 72.5032 30.1535 -54.4527 20.6614 39.6545 8.2429 15.6686 15.6388 6.0066 -8026.0394 -2970.0212 -1867.8279 303.6356 -43.2391 -119.4286 -65.3831 39.2295 45.1119 -1951.9548 -1785.1204 -897.6956 -91.1290 -10.9030 49.4474 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ09 APULGAR 2022-06-14T00:00:00.000 0 Electronic spectrum pyroxsulam CONF42 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1944.0637722 RMSD=2.583e-09 PG=C01 [X(C14H13F3N6O5S1)] 0 2.0318286452 1.5395468286 1.0542424808 0 4.0735793778 -2.3307529724 -0.5592937439 0 4.3789021518 -0.576808898 0.6632374533 0 2.715223866 -1.9401216796 1.0734642921 0 0.7895979561 2.573415633 -1.3855765469 0 2.3642539981 0.5588768663 2.0622780732 0 2.756648792 2.7934768663 0.9271868589 0 -1.4611900569 -2.7686635579 1.0988951592 0 -5.4658590819 -1.0161492053 -0.779006081 0 0.4089269915 2.0035989281 1.3029480866 0 -1.784893729 -0.5638148147 0.712917881 0 -0.5648382801 -0.1713103603 1.186356621 0 -1.7804967005 1.628909798 0.4470277266 0 1.036971709 0.7885497246 -2.801963154 0 -3.7569721319 0.4186128766 -0.2258123324 0 1.9777834434 0.7033167674 -0.5745389947 0 2.5443064833 -0.5435164221 -0.8553339293 0 1.2643637864 1.3457188582 -1.6211115103 0 -0.6387736198 1.1387870259 0.9946711885 0 -2.5210310907 0.5396683848 0.2777569511 0 2.3239679481 -1.1090568465 -2.1152464866 0 3.4233946427 -1.3396198346 0.1099458688 0 -2.283109032 -1.832830865 0.6504238039 0 1.5514413095 -0.4191503827 -3.0350389298 0 -3.5508707871 -1.9770175927 0.1349030384 0 -4.236759494 -0.8051869032 -0.2870216679 0 -0.0862461565 3.170143333 -2.3624935729 0 -1.9140128541 -4.1299163646 1.0846895304 0 -6.2161530168 0.1328536944 -1.2154600139 0 0.2553318338 2.9232387272 0.904637307 0 2.7516598777 -2.0669022957 -2.3701456003 0 1.343176483 -0.8473723731 -4.010485187 0 -4.0307443509 -2.937720519 0.0455984581 0 -0.9815201209 2.5596739852 -2.4852947928 0 0.424746758 3.2829654182 -3.3187942176 0 -0.3447202835 4.1402996752 -1.9446386211 0 -1.0913898824 -4.7080229793 1.4976309375 0 -2.1243692807 -4.456027824 0.0624666983 0 -2.8034767917 -4.2466264178 1.7095054849 0 -5.6941547145 0.6484797805 -2.0232637416 0 -6.3700065837 0.8281232801 -0.3886336397 0 -7.1656244294 -0.2677944165 -1.5642107918 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 geom=checkguess=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 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/triazolopyr #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point pyroxsulam CONF42 gas 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 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0.2414025 0.1176664 0.1017564 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= 4.67D-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= 1387 1387 1387 1387 1387 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1944.06758189321 -1944.14751639011 -0.079934496901 -1944.22170233775 -0.074185947637 -1944.22928581868 -0.007583480933 -1944.22971439988 -0.000428581197 -1944.22975668945 -0.000042289568 -1944.22976341185 -0.000006722399 -1944.22976396213 -0.000000550281 -1944.22976400537 -0.000000043241 -1944.22976400859 -0.000000003225 -1944.22976400924 -0.000000000646 -1944.22976400926 -0.000000000025 -1944.22976400944 -0.000000000178 -1944.22976401 13 1.937416827207e+03 -1.118529817201e+04 3.997354644756e+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. PT65495.700S 2022-06-14T16:43:24.000 -89.06286 -24.71568 -24.71394 -24.71246 -19.20977 -19.18711 -19.18584 -19.12805 -19.12479 -14.43036 -14.36529 -14.34742 -14.34186 -14.33133 -14.31691 -10.43831 -10.32474 -10.30475 -10.30326 -10.29234 -10.28156 -10.26040 -10.24916 -10.24322 -10.24319 -10.23665 -10.23347 -10.20915 -10.20672 -8.11720 -6.08140 -6.07972 -6.07871 -1.31983 -1.23344 -1.22961 -1.14214 -1.12512 -1.10971 -1.10944 -1.09797 -1.01576 -0.98128 -0.97620 -0.95913 -0.92105 -0.86370 -0.85880 -0.80997 -0.80592 -0.76903 -0.74538 -0.73866 -0.72982 -0.70244 -0.67981 -0.65802 -0.64792 -0.64741 -0.62974 -0.60058 -0.60041 -0.59767 -0.59097 -0.57300 -0.56761 -0.54526 -0.53751 -0.53545 -0.53168 -0.52088 -0.51192 -0.50673 -0.50009 -0.49374 -0.49027 -0.48591 -0.48399 -0.47874 -0.47192 -0.46522 -0.45509 -0.45098 -0.44815 -0.44590 -0.43680 -0.43177 -0.42972 -0.42084 -0.41741 -0.40764 -0.40255 -0.39294 -0.38304 -0.37953 -0.37474 -0.37195 -0.35886 -0.35399 -0.34380 -0.34284 -0.33644 -0.32954 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0.31328 0.31627 0.31789 0.32339 0.32698 0.32741 0.32850 0.33385 0.33564 0.33731 0.33969 0.34069 0.34436 0.34641 0.35316 0.35618 0.35725 0.35858 0.36232 0.36673 0.37035 0.37227 0.37602 0.37865 0.37927 0.38449 0.38680 0.38837 0.39237 0.39434 0.39796 0.40038 0.40430 0.40562 0.40823 0.41022 0.41340 0.41748 0.41927 0.42401 0.42591 0.43114 0.43231 0.43896 0.44297 0.44428 0.44673 0.45077 0.45631 0.45891 0.46417 0.46614 0.46896 0.47099 0.47275 0.48065 0.48457 0.48611 0.49047 0.49349 0.49670 0.49912 0.50081 0.50294 0.50759 0.51017 0.51086 0.51238 0.51398 0.51971 0.52576 0.53001 0.53647 0.53800 0.54452 0.55396 0.55556 0.56023 0.56522 0.56571 0.56972 0.57426 0.57632 0.57984 0.58329 0.58605 0.58811 0.59240 0.59734 0.60289 0.60397 0.60933 0.61241 0.61486 0.62024 0.62587 0.63600 0.63800 0.63819 0.64207 0.64764 0.64971 0.65332 0.65771 0.66328 0.66483 0.66672 0.66861 0.67261 0.67636 0.68189 0.68746 0.68932 0.69338 0.69468 0.70006 0.70316 0.70892 0.71190 0.71377 0.71537 0.71961 0.72667 0.72813 0.73375 0.74217 0.74682 0.74874 0.75185 0.75369 0.76085 0.76272 0.76562 0.76899 0.77140 0.77449 0.78395 0.78713 0.78956 0.79509 0.79971 0.80370 0.81205 0.81452 0.81615 0.81846 0.82337 0.82821 0.83247 0.83931 0.84304 0.85007 0.85131 0.85257 0.85857 0.85988 0.86262 0.86907 0.87152 0.87660 0.87851 0.88043 0.89053 0.89253 0.89520 0.90426 0.91058 0.91803 0.92220 0.92282 0.93010 0.93697 0.94122 0.94630 0.94915 0.95648 0.96186 0.96397 0.96461 0.97397 0.97583 0.98313 0.98859 0.99052 0.99553 0.99897 1.00497 1.00618 1.00945 1.01785 1.02059 1.02770 1.02903 1.03383 1.03863 1.04506 1.05471 1.05726 1.06027 1.06997 1.07251 1.07676 1.08289 1.08703 1.09281 1.09465 1.10254 1.10430 1.10727 1.11188 1.11399 1.11661 1.12532 1.12633 1.12709 1.12942 1.13958 1.14238 1.14271 1.15070 1.15356 1.15618 1.16370 1.16694 1.16756 1.17134 1.17716 1.18290 1.18417 1.19102 1.19172 1.19429 1.19996 1.20640 1.20849 1.21922 1.22221 1.22338 1.22569 1.22770 1.23642 1.23824 1.24173 1.24586 1.24871 1.25683 1.25955 1.26244 1.26760 1.26891 1.27912 1.28016 1.28225 1.29135 1.29416 1.29915 1.30328 1.30517 1.31123 1.31925 1.32014 1.32725 1.32968 1.33633 1.33889 1.34496 1.34854 1.35033 1.35245 1.35754 1.36347 1.36867 1.37101 1.37738 1.37936 1.38542 1.38892 1.39212 1.39375 1.39854 1.40144 1.40633 1.41062 1.41313 1.41835 1.42448 1.42917 1.43169 1.43651 1.44246 1.44363 1.44899 1.45392 1.45820 1.46367 1.46708 1.47005 1.47459 1.48363 1.48982 1.49745 1.50030 1.50909 1.51257 1.51735 1.51847 1.52182 1.52401 1.52749 1.53660 1.54179 1.54972 1.55521 1.55890 1.56519 1.57350 1.58075 1.58982 1.59337 1.60037 1.60861 1.61345 1.62469 1.62587 1.63875 1.64081 1.64364 1.65215 1.65788 1.66296 1.67315 1.67955 1.68334 1.69499 1.70115 1.71003 1.71216 1.71594 1.71636 1.72558 1.73577 1.73808 1.74604 1.75032 1.76510 1.76609 1.77852 1.78066 1.78916 1.79105 1.79482 1.81165 1.81840 1.82101 1.83139 1.84186 1.85032 1.86312 1.86727 1.87049 1.87951 1.88495 1.88844 1.89938 1.90688 1.91465 1.92775 1.92968 1.93559 1.93926 1.94248 1.94658 1.95503 1.96189 1.97052 1.97743 1.98607 1.98911 2.00233 2.00291 2.01542 2.02305 2.03004 2.03993 2.04228 2.04928 2.05519 2.06562 2.07104 2.07826 2.08474 2.08552 2.09562 2.11056 2.11259 2.12015 2.12953 2.13398 2.13580 2.14831 2.15248 2.15822 2.16607 2.16778 2.17262 2.17857 2.18871 2.20081 2.20134 2.21502 2.22026 2.23235 2.23958 2.25558 2.26532 2.26990 2.28527 2.29135 2.29674 2.30169 2.31179 2.32774 2.33240 2.33760 2.36196 2.36733 2.37111 2.38011 2.38586 2.39268 2.40485 2.41601 2.42892 2.43985 2.44932 2.46210 2.47207 2.48283 2.49102 2.49718 2.51400 2.52669 2.53011 2.54384 2.55472 2.57436 2.58425 2.58970 2.59737 2.60791 2.62137 2.63078 2.63625 2.65487 2.66838 2.67937 2.68201 2.68803 2.70358 2.70714 2.71315 2.71807 2.72812 2.74388 2.74820 2.76032 2.76505 2.77427 2.78734 2.79753 2.80327 2.80565 2.81947 2.82165 2.82817 2.83466 2.84439 2.85209 2.86340 2.87219 2.87650 2.87820 2.88509 2.88972 2.89875 2.90139 2.90678 2.91205 2.91941 2.92218 2.92543 2.93722 2.94189 2.94661 2.95772 2.96327 2.96684 2.97626 2.97864 2.99240 2.99801 2.99990 3.00834 3.01714 3.01958 3.03379 3.04384 3.05719 3.05915 3.06935 3.07431 3.08398 3.09063 3.10248 3.10328 3.10610 3.11565 3.12150 3.12867 3.14741 3.15792 3.17248 3.17653 3.17937 3.19030 3.19090 3.21775 3.22349 3.22764 3.23943 3.24071 3.24826 3.26795 3.27492 3.27622 3.28285 3.28596 3.28902 3.31161 3.31647 3.32022 3.32543 3.32908 3.33319 3.34027 3.34265 3.34936 3.35115 3.35851 3.36215 3.37290 3.39044 3.40480 3.41043 3.41770 3.42823 3.44167 3.44902 3.45596 3.45772 3.47105 3.48054 3.48602 3.49439 3.50764 3.52452 3.52683 3.53091 3.53549 3.53827 3.54779 3.55814 3.56048 3.56740 3.57270 3.57612 3.59182 3.59829 3.60490 3.61768 3.62228 3.63000 3.63131 3.64017 3.64200 3.64831 3.65283 3.66192 3.66980 3.68049 3.68583 3.68939 3.69809 3.70150 3.71610 3.71982 3.73163 3.73616 3.73843 3.74713 3.75753 3.76242 3.77244 3.78210 3.79491 3.79927 3.80718 3.81958 3.83369 3.84529 3.85129 3.85972 3.86178 3.86503 3.87490 3.88570 3.90909 3.91892 3.92600 3.93465 3.95012 3.96517 3.97157 3.97639 3.99242 3.99716 4.01757 4.03255 4.03513 4.05113 4.06033 4.08188 4.09536 4.09737 4.11156 4.11990 4.13179 4.13970 4.15301 4.16277 4.18024 4.18672 4.19335 4.20689 4.21576 4.22121 4.22529 4.22873 4.24461 4.24970 4.25144 4.26343 4.26802 4.26867 4.27639 4.28161 4.28654 4.29650 4.29872 4.30875 4.31135 4.32498 4.33007 4.33449 4.33877 4.34825 4.35244 4.35424 4.35911 4.36472 4.39131 4.41628 4.42162 4.43067 4.43270 4.44071 4.44943 4.45784 4.45994 4.46836 4.47372 4.48220 4.48394 4.49252 4.51113 4.51684 4.52724 4.53437 4.54363 4.55530 4.57603 4.58463 4.59270 4.59531 4.62298 4.63201 4.64378 4.64803 4.66333 4.67128 4.69305 4.69578 4.71205 4.72737 4.73338 4.73644 4.74822 4.75341 4.75973 4.76805 4.79386 4.80533 4.80895 4.81918 4.83582 4.85188 4.85740 4.86049 4.87489 4.88394 4.91002 4.92486 4.94075 4.94872 4.95943 4.96634 4.97133 4.99636 5.02669 5.04337 5.05259 5.06130 5.06866 5.07774 5.08706 5.09839 5.10059 5.11093 5.11553 5.13364 5.13537 5.17789 5.18399 5.18831 5.19599 5.20318 5.20835 5.21301 5.22332 5.22621 5.23427 5.24198 5.24663 5.25805 5.29317 5.29860 5.30632 5.31322 5.33791 5.34933 5.36210 5.37137 5.38988 5.40042 5.41831 5.42859 5.44556 5.45798 5.47074 5.48066 5.48615 5.50374 5.53904 5.59141 5.59443 5.62251 5.64964 5.65388 5.67406 5.67704 5.68085 5.70706 5.72206 5.73408 5.75219 5.78396 5.79676 5.80787 5.82947 5.84552 5.84908 5.87249 5.88299 5.88910 5.89465 5.90665 5.92598 5.93408 5.93651 5.97048 5.97727 5.98983 6.00948 6.01529 6.06555 6.08655 6.14193 6.20060 6.32008 6.33106 6.35195 6.38220 6.40925 6.41273 6.49376 6.50756 6.52351 6.52707 6.54837 6.55334 6.56727 6.56916 6.58156 6.60232 6.60595 6.61160 6.61663 6.62552 6.62745 6.64969 6.67577 6.68733 6.72171 6.72691 6.76139 6.76986 6.78517 6.80084 6.82387 6.84020 6.85206 6.87192 6.89689 6.92052 6.97022 6.98711 7.01109 7.04814 7.07215 7.09262 7.12053 7.15360 7.18693 7.21051 7.21645 7.23038 7.25127 7.26412 7.29232 7.29625 7.31005 7.33025 7.33290 7.33481 7.34296 7.35253 7.36681 7.37242 7.38067 7.38878 7.40815 7.41627 7.44104 7.45286 7.45532 7.49049 7.49543 7.50013 7.50582 7.53188 7.55124 7.56216 7.59613 7.63659 7.63768 7.66818 7.67697 7.70932 7.73309 7.77291 7.78447 7.83027 7.86590 7.88459 7.89648 7.90826 7.92242 7.93612 7.95096 7.95669 7.96543 8.01339 8.01790 8.04965 8.07978 8.08732 8.11456 8.12230 8.13889 8.16992 8.18517 8.20784 8.21755 8.27720 8.31822 8.31876 8.41575 8.43531 8.47628 8.56035 8.60928 8.80665 8.97941 9.06490 9.18767 9.21576 10.21155 10.35856 10.38960 10.39835 10.45416 10.48499 10.51324 10.53732 10.54757 10.56806 10.57397 10.62246 10.63732 10.68037 10.70334 10.72468 10.76288 10.80195 10.85913 10.93665 11.02693 11.15492 11.16328 11.23555 11.33042 11.40562 11.48366 11.57957 11.70942 12.25169 14.36225 14.38626 14.39327 14.40278 14.41063 14.45846 14.47227 14.47648 14.48039 14.49825 14.51089 14.51434 14.52476 14.53201 14.54656 14.56287 14.56651 14.67903 14.84280 14.98909 15.00700 15.01837 15.08164 15.09389 15.10598 17.91796 18.01117 18.31776 19.30549 19.31799 19.33439 19.35876 19.36668 19.37223 19.38317 19.40851 19.41588 19.45979 19.47231 19.47647 19.64628 19.86499 19.88837 24.27754 24.28031 24.29278 24.32722 24.42669 24.63575 24.87966 25.11616 25.15070 25.17217 25.27001 25.33985 25.57501 25.61897 35.99854 36.20385 36.24903 36.34128 36.35142 36.41394 50.09411 50.24082 50.25088 50.27370 50.29416 67.00060 67.05181 67.07584 190.25293 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 0.641271 -0.560420 -0.441806 -0.437183 -0.496390 -0.393587 -0.458416 -0.578360 -0.647013 -0.605198 -1.303383 -0.105499 -0.984779 -0.989734 -1.042820 -0.048980 0.502830 0.379434 1.250239 1.353183 -0.511794 1.759093 0.919070 0.288204 -0.366299 1.064056 -0.129724 -0.140042 -0.077286 0.221728 0.152342 0.153383 0.145555 0.182024 0.164434 0.154646 0.160848 0.170812 0.170694 0.168337 0.170433 0.146098 -0.00000 -7.4654 2.2259 5.7881 9.7052 -169.5080 -153.8701 -172.4787 -8.0177 8.7008 -1.2077 -4.2224 11.4155 -7.1931 -8.0177 8.7008 -1.2077 -126.2033 70.1275 26.2040 -49.1590 21.0613 37.9356 9.6094 15.7450 13.2043 5.7188 -7971.7347 -2974.6254 -1859.2217 283.9175 -52.7762 -116.3472 -59.5775 32.8158 45.5893 -1945.1359 -1773.5927 -893.8808 -85.6920 -11.8129 48.5928 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ09 APULGAR 2022-06-14T00:00:00.000 0 Single Point pyroxsulam CONF42 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1944.229764 RMSD=2.580e-09 Dipole=-2.6682163,-1.837996,-2.0203523 Quadrupole=-3.6047457,7.8158555,-4.2111098,2.6569527,-7.2102628,-5.336079 PG=C01 [X(C14H13F3N6O5S1)] 0 2.0318286452 1.5395468286 1.0542424808 0 4.0735793778 -2.3307529724 -0.5592937439 0 4.3789021518 -0.576808898 0.6632374533 0 2.715223866 -1.9401216796 1.0734642921 0 0.7895979561 2.573415633 -1.3855765469 0 2.3642539981 0.5588768663 2.0622780732 0 2.756648792 2.7934768663 0.9271868589 0 -1.4611900569 -2.7686635579 1.0988951592 0 -5.4658590819 -1.0161492053 -0.779006081 0 0.4089269915 2.0035989281 1.3029480866 0 -1.784893729 -0.5638148147 0.712917881 0 -0.5648382801 -0.1713103603 1.186356621 0 -1.7804967005 1.628909798 0.4470277266 0 1.036971709 0.7885497246 -2.801963154 0 -3.7569721319 0.4186128766 -0.2258123324 0 1.9777834434 0.7033167674 -0.5745389947 0 2.5443064833 -0.5435164221 -0.8553339293 0 1.2643637864 1.3457188582 -1.6211115103 0 -0.6387736198 1.1387870259 0.9946711885 0 -2.5210310907 0.5396683848 0.2777569511 0 2.3239679481 -1.1090568465 -2.1152464866 0 3.4233946427 -1.3396198346 0.1099458688 0 -2.283109032 -1.832830865 0.6504238039 0 1.5514413095 -0.4191503827 -3.0350389298 0 -3.5508707871 -1.9770175927 0.1349030384 0 -4.236759494 -0.8051869032 -0.2870216679 0 -0.0862461565 3.170143333 -2.3624935729 0 -1.9140128541 -4.1299163646 1.0846895304 0 -6.2161530168 0.1328536944 -1.2154600139 0 0.2553318338 2.9232387272 0.904637307 0 2.7516598777 -2.0669022957 -2.3701456003 0 1.343176483 -0.8473723731 -4.010485187 0 -4.0307443509 -2.937720519 0.0455984581 0 -0.9815201209 2.5596739852 -2.4852947928 0 0.424746758 3.2829654182 -3.3187942176 0 -0.3447202835 4.1402996752 -1.9446386211 0 -1.0913898824 -4.7080229793 1.4976309375 0 -2.1243692807 -4.456027824 0.0624666983 0 -2.8034767917 -4.2466264178 1.7095054849 0 -5.6941547145 0.6484797805 -2.0232637416 0 -6.3700065837 0.8281232801 -0.3886336397 0 -7.1656244294 -0.2677944165 -1.5642107918