Gaussian 16 GINC-FUENTE APULGAR Optimization naftifine CONF64 gas EM64L-G16RevC.01 25-Nov-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 43 43 77 77 610 (5D, 7F) 6-311+G(d,p) 123 123 C1[X(C21H21N)] C1[X(C21H21N)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 266.23139999999984 0 1 AuxInfo=1/0/N:2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nN0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7386,-.8289,.4137;-2.8517,-.3611,-.3888;-2.4782,.7002,-1.3895;-1.8971,1.9376,-.9842;-1.5869,2.9094,-1.9726;-.6284,-1.3468,-.3623;-2.7224,.4818,-2.7202;-2.1751,-1.7541,1.432;-1.62,2.2468,.3692;-1.8586,2.6347,-3.3323;-2.4169,1.4462,-3.6992;-1.0143,4.1401,-1.5801;.6283,-1.3571,.4443;-1.0724,3.4509,.7177;-.7618,4.4089,-.265;1.4187,-2.4179,.599;2.6789,-2.4755,1.344;3.2776,-1.3511,1.9181;3.3198,-3.7051,1.4961;4.4613,-1.4587,2.6249;4.5076,-3.8155,2.202;5.0836,-2.6919,2.7724;-3.603,.0422,.2996;-3.3496,-1.187,-.9261;-.4766,-.6858,-1.2202;-.8316,-2.3508,-.7742;-3.1623,-.4591,-3.0289;-1.336,-2.0437,2.064;-2.6178,-2.6759,1.0201;-2.9244,-1.2833,2.0705;-1.8188,1.5072,1.1307;-1.6176,3.3831,-4.0774;-2.6255,1.2363,-4.7398;-.7777,4.8718,-2.3432;.8746,-.4044,.9034;-.8688,3.6672,1.7584;-.322,5.3545,.0234;1.1132,-3.3531,.1362;2.8189,-.3771,1.8082;2.8775,-4.5905,1.0547;4.9057,-.5733,3.0605;4.9837,-4.7817,2.3048;6.0114,-2.7722,3.3231; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4451950/Gau-21935.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4451950/" chk=/home/apulgar/almacen/pesticidas/G2-G4/naftifine/gaussian/gas/CONF64/opt-b3 #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 naftifine CONF64 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 43 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 1 2 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 20 21 21 22 2 6 8 3 23 24 4 7 5 9 10 12 13 25 26 11 27 28 29 30 14 31 11 32 33 15 34 16 35 15 36 37 17 38 18 19 20 39 21 40 22 41 22 42 43 1.4497 1.4502 1.4434 1.5058 1.0959 1.1039 1.4259 1.3705 1.4203 1.4157 1.4136 1.413 1.4933 1.0936 1.1041 1.4078 1.0835 1.0897 1.1023 1.0913 1.3679 1.08 1.3634 1.0832 1.0819 1.3658 1.0833 1.3319 1.0859 1.4071 1.0823 1.0821 1.465 1.0873 1.3972 1.3948 1.3828 1.0822 1.3861 1.0837 1.3891 1.0823 1.3855 1.0821 1.0819 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 2 2 6 1 1 1 3 3 23 2 2 4 3 3 5 4 4 10 1 1 1 13 13 25 3 3 11 1 1 1 28 28 29 4 4 14 5 5 11 7 7 10 5 5 15 6 6 16 9 9 15 12 12 14 13 13 17 16 16 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 6 8 8 3 23 24 23 24 24 4 7 7 5 9 9 10 12 12 13 25 26 25 26 26 11 27 27 28 29 30 29 30 30 14 31 31 11 32 32 10 33 33 15 34 34 16 35 35 15 36 36 14 37 37 17 38 38 18 19 19 20 39 39 21 40 40 22 41 41 22 42 42 21 43 43 114.0067 111.414 112.3364 113.8806 107.3044 111.9842 109.1548 108.4043 105.7695 121.5936 119.2604 119.1371 119.0115 122.7486 118.239 119.6339 119.414 120.9518 110.9585 108.0675 112.5547 108.1244 110.4982 106.4066 121.8286 119.1715 118.9998 110.2788 113.1972 110.1098 107.6809 107.7004 107.6786 120.9365 119.2455 119.7934 120.4572 118.988 120.5548 119.9314 119.6128 120.4556 120.9149 118.7583 120.3268 124.5879 114.4091 120.9974 120.6476 119.7495 119.6014 119.8462 120.2522 119.9015 126.9356 117.9561 115.1074 123.0789 119.0347 117.8863 120.9382 120.0635 118.9972 121.2946 119.2273 119.4779 120.4533 119.5747 119.9712 120.0882 119.7734 120.1383 119.3367 120.2707 120.3919 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 6 6 6 8 8 8 2 2 2 8 8 8 2 2 2 6 6 6 1 1 23 23 24 24 2 2 7 7 2 2 4 4 3 3 9 9 3 3 5 5 4 4 12 12 4 4 10 10 1 1 25 25 26 26 3 3 27 27 4 4 31 31 5 5 32 32 5 5 34 34 6 6 35 35 9 9 36 36 13 13 38 38 16 16 19 19 16 16 18 18 17 17 39 39 17 17 40 40 18 18 41 41 19 19 42 42 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 2 2 2 2 2 2 6 6 6 6 6 6 8 8 8 8 8 8 3 3 3 3 3 3 4 4 4 4 7 7 7 7 5 5 5 5 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 13 13 11 11 11 11 14 14 14 14 11 11 11 11 15 15 15 15 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 3 23 24 3 23 24 13 25 26 13 25 26 28 29 30 28 29 30 4 7 4 7 4 7 5 9 5 9 11 27 11 27 10 12 10 12 14 31 14 31 11 32 11 32 15 34 15 34 16 35 16 35 16 35 10 33 10 33 15 36 15 36 7 33 7 33 14 37 14 37 17 38 17 38 12 37 12 37 18 19 18 19 20 39 20 39 21 40 21 40 22 41 22 41 22 42 22 42 21 43 21 43 20 43 20 43 -56.7095 -177.6259 66.7321 174.8616 53.9452 -61.6968 160.0385 41.6562 -75.5502 -72.0033 169.6144 52.408 -176.3444 62.9514 -57.6289 54.3398 -66.3644 173.0552 -58.9016 122.1934 60.9758 -117.9292 175.7335 -3.1715 -178.9417 0.6975 -0.0354 179.6039 178.853 -1.1725 -0.0792 179.8953 0.0277 179.822 -179.6279 0.1664 -179.4228 2.383 0.2191 -177.9751 0.097 -179.9869 -179.6942 0.222 -0.3074 179.7196 179.4842 -0.4888 128.0282 -52.8314 -113.6239 65.5164 2.458 -178.4017 0.2053 -179.9579 -179.7693 0.0675 -0.4712 179.9829 177.7132 -1.8327 -0.2106 179.9539 179.8745 0.0391 0.0634 179.9294 -179.9639 -0.0979 178.0996 -2.2629 -0.9871 178.6504 0.3292 -179.5373 179.8757 0.0092 -5.3254 174.5731 175.0282 -5.0733 179.2976 -1.0824 -0.602 179.018 -179.4151 0.444 0.4887 -179.6521 0.3155 -179.9932 -179.3085 0.3828 -0.0858 179.9899 -179.9446 0.1311 0.103 179.7914 -179.5871 0.1013 -0.2165 -179.9046 179.7075 0.0194 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 632 A 610 A 960 632 1601.9478389366 43 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= 610 RedAO= T EigKep= 1.58D-06 NBF= 610 NBsUse= 604 1.00D-06 EigRej= 9.72D-07 NBFU= 604 Berny optimization. local minimum Step number 13 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00075 0.00399 0.00712 0.00887 0.00956 0.01099 0.01555 0.01783 0.01849 0.01867 0.01882 0.01937 0.02101 0.02121 0.02137 0.02140 0.02151 0.02164 0.02207 0.02220 0.02221 0.02251 0.02255 0.02256 0.02264 0.02268 0.02277 0.02284 0.02295 0.02304 0.02377 0.02397 0.02457 0.02987 0.05158 0.05570 0.06603 0.06694 0.07334 0.07697 0.10012 0.10223 0.13305 0.13672 0.15730 0.15831 0.15981 0.15994 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16021 0.16086 0.16406 0.17897 0.19617 0.21854 0.21993 0.21999 0.22002 0.22054 0.22178 0.22494 0.22887 0.23474 0.23765 0.24508 0.24910 0.24972 0.25150 0.29781 0.32115 0.33133 0.33283 0.33362 0.33827 0.34146 0.34562 0.34711 0.34876 0.35149 0.35375 0.35560 0.35577 0.35598 0.35615 0.35719 0.35725 0.35734 0.35742 0.35756 0.35769 0.35796 0.36039 0.36401 0.38330 0.38417 0.40431 0.40882 0.41335 0.42093 0.42950 0.43052 0.43245 0.43754 0.45026 0.45690 0.46732 0.47697 0.47924 0.49090 0.49660 0.49807 0.51113 0.53542 0.59927 -2.16004763e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 2.77226 2.77062 2.75484 2.86062 2.07104 2.08923 2.70689 2.60492 2.70834 2.68655 2.68293 2.68307 2.83404 2.06869 2.09170 2.67120 2.05077 2.06174 2.09110 2.06582 2.59929 2.04296 2.59201 2.05047 2.04877 2.59589 2.05072 2.52760 2.05400 2.67112 2.04930 2.04900 2.77902 2.05823 2.65651 2.65297 2.62619 2.04770 2.63221 2.05112 2.63945 2.04941 2.63223 2.04919 2.04854 1.96791 1.93765 1.95727 1.99076 1.86887 1.94045 1.90517 1.89740 1.85605 2.11558 2.08682 2.08062 2.07656 2.14303 2.06357 2.08542 2.08141 2.11635 1.95026 1.87384 1.94844 1.89603 1.92722 1.86447 2.12543 2.07983 2.07792 1.91832 1.96426 1.91633 1.88535 1.89022 1.88757 2.11174 2.07640 2.09452 2.10334 2.07469 2.10516 2.09498 2.08677 2.10143 2.11108 2.07053 2.10157 2.17205 1.99923 2.11190 2.10541 2.09059 2.08717 2.09313 2.09851 2.09154 2.22330 2.05509 2.00474 2.14985 2.07644 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0.00009 0.00009 0.00012 0.00012 0.00011 0.00010 -0.00001 -0.00004 -0.00000 -0.00003 0.00001 0.00003 0.00001 0.00003 -0.00001 -0.00002 0.00002 0.00001 0.00002 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00003 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00030 0.00025 0.00029 0.00024 0.00026 0.00021 -0.00000 -0.00004 -0.00002 -0.00005 0.00000 0.00000 0.00002 0.00002 -0.00001 0.00002 0.00000 0.00004 0.00000 0.00002 0.00000 0.00002 -0.00002 -0.00004 0.00003 0.00001 0.00000 -0.00001 -0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 2.77226 2.77062 2.75484 2.86060 2.07104 2.08922 2.70689 2.60492 2.70832 2.68655 2.68293 2.68307 2.83404 2.06870 2.09169 2.67120 2.05077 2.06174 2.09108 2.06583 2.59929 2.04296 2.59201 2.05047 2.04877 2.59588 2.05072 2.52760 2.05400 2.67112 2.04930 2.04900 2.77903 2.05823 2.65651 2.65296 2.62619 2.04770 2.63221 2.05112 2.63945 2.04941 2.63223 2.04919 2.04854 1.96789 1.93766 1.95729 1.99076 1.86887 1.94044 1.90520 1.89741 1.85602 2.11559 2.08681 2.08061 2.07657 2.14303 2.06356 2.08542 2.08142 2.11634 1.95027 1.87384 1.94844 1.89601 1.92725 1.86444 2.12544 2.07982 2.07792 1.91832 1.96427 1.91635 1.88534 1.89018 1.88758 2.11175 2.07642 2.09450 2.10334 2.07469 2.10515 2.09497 2.08678 2.10143 2.11108 2.07053 2.10157 2.17209 1.99920 2.11189 2.10541 2.09058 2.08717 2.09312 2.09851 2.09154 2.22330 2.05509 2.00474 2.14984 2.07644 2.05690 2.11048 2.09241 2.08025 2.11700 2.07940 2.08678 2.10264 2.08753 2.09300 2.09588 2.09052 2.09678 2.08341 2.09904 2.10072 -1.05180 3.12167 1.10116 3.01829 0.90858 -1.11193 2.86222 0.78494 -1.25293 -1.21837 2.98754 0.94966 -3.10638 1.07471 -1.02885 0.95789 -1.14420 3.03543 -1.07681 2.08467 1.01255 -2.10916 3.03027 -0.09143 -3.11724 0.01756 0.00454 3.13933 3.12098 -0.02251 -0.00113 3.13857 -0.00620 3.13232 -3.14130 -0.00279 -3.12775 0.04860 0.00709 -3.09974 0.00449 -3.13860 -3.13396 0.00613 -0.00219 3.14115 3.13627 -0.00357 2.17830 -0.96027 -2.04080 1.10382 -0.00156 -3.14012 -0.00067 3.13950 -3.14038 -0.00020 -0.00643 -3.14139 3.10005 -0.03492 -0.00104 -3.14120 -3.14111 0.00192 0.00303 -3.14081 -3.14034 -0.00100 3.12128 -0.03293 -0.02353 3.10545 0.00128 -3.13807 3.13625 -0.00310 -0.14039 2.99941 3.01351 -0.12987 3.12891 -0.02279 -0.01091 3.12057 -3.12950 0.00830 0.01040 -3.13499 0.00456 3.13985 -3.12699 0.00830 -0.00349 3.13936 -3.14127 0.00158 0.00266 3.13864 -3.13261 0.00337 -0.00319 -3.13917 3.13714 0.00116 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.001234 0.000230 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.755466e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 1 2 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 20 21 21 22 2 6 8 3 23 24 4 7 5 9 10 12 13 25 26 11 27 28 29 30 14 31 11 32 33 15 34 16 35 15 36 37 17 38 18 19 20 39 21 40 22 41 22 42 43 1.467 1.4661 1.4578 1.5138 1.0959 1.1056 1.4324 1.3785 1.4332 1.4217 1.4197 1.4198 1.4997 1.0947 1.1069 1.4135 1.0852 1.091 1.1066 1.0932 1.3755 1.0811 1.3716 1.0851 1.0842 1.3737 1.0852 1.3375 1.0869 1.4135 1.0844 1.0843 1.4706 1.0892 1.4058 1.4039 1.3897 1.0836 1.3929 1.0854 1.3967 1.0845 1.3929 1.0844 1.084 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 2 2 6 1 1 1 3 3 23 2 2 4 3 3 5 4 4 10 1 1 1 13 13 25 3 3 11 1 1 1 28 28 29 4 4 14 5 5 11 7 7 10 5 5 15 6 6 16 9 9 15 12 12 14 13 13 17 16 16 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 6 8 8 3 23 24 23 24 24 4 7 7 5 9 9 10 12 12 13 25 26 25 26 26 11 27 27 28 29 30 29 30 30 14 31 31 11 32 32 10 33 33 15 34 34 16 35 35 15 36 36 14 37 37 17 38 38 18 19 19 20 39 39 21 40 40 22 41 41 22 42 42 21 43 43 112.753 111.0193 112.1434 114.0623 107.0781 111.1798 109.1582 108.7132 106.3436 121.2136 119.5658 119.211 118.9783 122.7867 118.234 119.4856 119.2562 121.258 111.7414 107.3633 111.6371 108.6347 110.4218 106.826 121.7781 119.1656 119.0561 109.9117 112.5436 109.7977 108.0224 108.3017 108.1498 120.9938 118.9689 120.0072 120.5126 118.8707 120.6166 120.0336 119.5633 120.403 120.956 118.6327 120.4112 124.4495 114.5476 121.0027 120.631 119.782 119.5859 119.9277 120.2359 119.8362 127.3855 117.748 114.863 123.1771 118.971 117.8519 120.9216 119.8853 119.1906 121.295 119.1403 119.5643 120.4722 119.6069 119.9199 120.0853 119.7779 120.1367 119.3709 120.266 120.3623 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 6 6 6 8 8 8 2 2 2 8 8 8 2 2 2 6 6 6 1 1 23 23 24 24 2 2 7 7 2 2 4 4 3 3 9 9 3 3 5 5 4 4 12 12 4 4 10 10 1 1 25 25 26 26 3 3 27 27 4 4 31 31 5 5 32 32 5 5 34 34 6 6 35 35 9 9 36 36 13 13 38 38 16 16 19 19 16 16 18 18 17 17 39 39 17 17 40 40 18 18 41 41 19 19 42 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 2 2 2 2 2 2 6 6 6 6 6 6 8 8 8 8 8 8 3 3 3 3 3 3 4 4 4 4 7 7 7 7 5 5 5 5 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 13 13 11 11 11 11 14 14 14 14 11 11 11 11 15 15 15 15 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 3 23 24 3 23 24 13 25 26 13 25 26 28 29 30 28 29 30 4 7 4 7 4 7 5 9 5 9 11 27 11 27 10 12 10 12 14 31 14 31 11 32 11 32 15 34 15 34 16 35 16 35 16 35 10 33 10 33 15 36 15 36 7 33 7 33 14 37 14 37 17 38 17 38 12 37 12 37 18 19 18 19 20 39 20 39 21 40 21 40 22 41 22 41 22 42 22 42 21 43 21 43 20 43 20 -60.2547 178.8698 63.101 172.9453 52.0699 -63.699 163.9977 44.9774 -71.7861 -69.8032 171.1764 54.4129 -177.9647 61.5946 -58.9287 54.9007 -65.5399 173.9368 -61.7023 119.4373 58.008 -120.8524 173.6157 -5.2447 -178.6042 1.0081 0.2602 179.8724 178.8181 -1.2914 -0.0652 179.8253 -0.3544 179.4697 -179.9844 -0.1603 -179.2082 2.7843 0.4068 -177.6007 0.2562 -179.8288 -179.5643 0.3507 -0.1251 179.9753 179.6958 -0.2038 124.7901 -55.0335 -116.9459 63.2305 -0.1044 -179.928 -0.0385 179.8822 -179.9292 -0.0084 -0.3687 -179.9889 177.6183 -2.0019 -0.0587 -179.9788 -179.9722 0.1077 0.1736 -179.956 -179.9286 -0.0582 178.8375 -1.8846 -1.3497 177.9282 0.0733 -179.7976 179.6943 -0.1767 -8.0434 171.8543 172.6609 -7.4414 179.2741 -1.3053 -0.6247 178.796 -179.3073 0.4753 0.5959 -179.6215 0.2609 179.8997 -179.1637 0.4751 -0.2 179.872 -179.9817 0.0903 0.1523 179.8308 -179.4854 0.1931 -0.1826 -179.8608 179.7451 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0394056829 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.23139999999984 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4.535447 5.605064 2.475508 7.687279 7.004396 7.312156 5.950992 2.472919 0.000000 6.461712 5.983952 4.626936 3.438542 2.161063 6.677499 4.841735 7.798609 3.884843 2.689245 4.055346 1.085194 7.214323 3.402498 2.138658 8.465357 9.299199 8.980247 10.664012 10.071678 11.602066 11.339709 6.189402 6.765143 5.838942 7.524802 5.907468 8.288281 8.510006 7.861884 4.965368 2.451128 4.755314 0.000000 2.740566 4.025552 4.319986 4.308575 5.246074 2.187460 5.220141 3.410425 4.001717 6.018499 6.009509 5.794479 1.086929 4.702333 5.567806 2.113790 2.800450 2.809246 4.172197 4.156168 5.180874 5.180583 4.653908 4.693435 2.534679 3.093313 5.611613 2.994795 4.176277 4.128128 3.629447 6.869579 6.854825 6.676600 0.000000 4.837395 4.990901 4.635732 3.415781 3.893634 5.639928 5.827738 5.610936 2.133021 5.313359 6.120688 3.389889 5.744751 1.084444 2.165089 6.980526 7.585128 7.101430 8.946304 8.084214 9.748965 9.369050 4.736532 6.090257 5.476643 6.692033 6.752102 5.816332 6.635786 5.309375 2.455017 5.917550 7.187797 4.292459 4.927284 0.000000 6.421579 6.285072 5.343983 3.911977 3.415234 6.910545 6.115103 7.517688 3.399171 4.608282 5.818943 2.136058 7.120804 2.167639 1.084282 8.378374 8.990233 8.424873 10.393882 9.372761 11.179989 10.723427 6.231351 7.294857 6.366968 7.935865 7.185183 7.820817 8.444369 7.377811 4.290510 4.756301 6.736530 2.469015 6.319984 2.488371 0.000000 3.810115 4.967519 5.669652 6.345733 7.332651 2.707021 6.115053 3.831368 6.451619 7.663410 7.122702 8.246124 2.081313 7.460879 8.307717 1.089170 2.166988 3.456241 2.623450 4.597521 4.014342 4.828427 5.775874 4.967176 3.427937 2.370163 5.949696 3.343823 3.796955 4.892232 5.945282 8.554846 7.665540 9.076379 3.061642 7.790510 9.176614 0.000000 4.885101 6.211516 6.440525 6.246197 6.973027 4.224209 7.272155 5.279807 5.788744 7.762566 7.897623 7.237761 2.788857 6.120348 6.855656 2.765933 2.160637 1.083595 3.394606 2.138783 3.868123 3.394107 6.792228 6.851451 4.511854 4.913862 7.674996 4.549457 5.998816 5.947942 5.476993 8.466601 8.688161 7.993879 2.188685 6.114202 7.362956 3.825330 0.000000 5.965603 7.230288 7.975662 8.534705 9.494814 4.991680 8.453503 5.704793 8.467621 9.882757 9.409706 10.273320 3.998239 9.326190 10.202722 2.666331 2.152446 3.391763 1.085404 3.861632 2.147137 3.394001 7.944125 7.245101 5.690514 4.707665 8.283418 4.925185 5.659144 6.653815 7.898813 10.723524 9.926021 11.082126 4.657501 9.489625 10.964053 2.350535 4.295772 0.000000 7.247174 8.620980 8.889989 8.625154 9.272504 6.597590 9.713065 7.423075 8.053724 10.081440 10.284147 9.362151 5.111821 8.178871 8.854299 4.671409 3.410124 2.143985 3.860713 1.084502 3.392307 2.153626 9.144786 9.237361 6.926379 7.159923 10.099396 6.529186 8.091302 8.027939 7.724345 10.701334 11.042874 10.034530 4.622599 7.984135 9.167887 5.555547 2.454016 4.946108 0.000000 8.028113 9.394334 10.068853 10.412506 11.300083 7.125145 10.636783 7.745770 10.161306 11.799694 11.495099 11.873168 5.870802 10.797887 11.647277 4.624789 3.415034 3.869071 2.148575 3.394260 1.084386 2.152395 10.043272 9.546291 7.756002 7.032580 10.580221 6.811150 7.858260 8.578786 9.605683 12.569896 12.049548 12.639502 6.195650 10.797957 12.255559 4.677349 4.952487 2.466995 4.292958 0.000000 8.551945 9.977265 10.458469 10.462172 11.219852 7.764464 11.176411 8.454455 10.002480 11.897034 11.878388 11.501295 6.300585 10.331737 11.091501 5.374238 3.904446 3.400780 3.398104 2.156915 2.154492 1.084039 10.554453 10.385036 8.257366 8.015120 11.357053 7.466018 8.871348 9.158900 9.545026 12.573846 12.541255 12.205073 6.193581 10.178472 11.502602 5.891387 4.286339 4.290888 2.484049 2.485294 0.000000 C21H21N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.23139999999984 AuxInfo=1/0/N:2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nN0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4346,-1.3932,1.1092;-1.7916,-1.9353,.9799;-2.6724,-1.1704,.0152;-2.9977,.2065,.2391;-3.8604,.876,-.6891;.2996,-1.3938,-.1599;-3.1919,-1.8136,-1.0878;.3006,-2.0717,2.1696;-2.5069,.9424,1.3521;-4.3661,.1663,-1.81;-4.0393,-1.1514,-2.0052;-4.1957,2.2376,-.4668;1.5066,-.5054,-.1038;-2.856,2.2595,1.54;-3.7078,2.9166,.6232;2.7528,-.9038,-.3819;3.975,-.0861,-.3707;3.9647,1.3107,-.2119;5.2185,-.7197,-.523;5.1499,2.0361,-.1935;6.4073,.006,-.5054;6.379,1.3886,-.3385;-2.2446,-1.9104,1.9776;-1.77,-2.9976,.6745;-.3791,-1.0135,-.9301;.5878,-2.4182,-.4642;-2.9427,-2.856,-1.2582;1.2932,-1.631,2.2742;.4253,-3.1537,1.9741;-.2282,-1.9559,3.1193;-1.8242,.4609,2.0382;-5.0161,.6837,-2.5079;-4.4262,-1.6916,-2.8619;-4.8493,2.7348,-1.1762;1.2992,.5201,.1906;-2.47,2.8023,2.3958;-3.9721,3.9561,.782;2.905,-1.9514,-.6379;3.0221,1.8357,-.1113;5.2504,-1.7968,-.6533;5.117,3.1132,-.0714;7.3544,-.5089,-.6232;7.3013,1.9581,-.3263; 0.5069631 0.1189899 0.1096476 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= 630 629 629 630 630 MxSgAt= 43 MxSgA2= 43. 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= 610 RedAO= T EigKep= 1.06D-06 NBF= 610 NBsUse= 605 1.00D-06 EigRej= 8.95D-07 NBFU= 605 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= 628 628 628 628 628 MxSgAt= 43 MxSgA2= 43. 1 -3.56535431e-02 -1.79705637e-01 -2.43697952e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000317257 0.001861561 0.002825160 -0.006548772 0.001814147 -0.001747089 -0.001045762 -0.000573920 0.001401364 -0.001086538 -0.003105131 0.003578384 0.001049456 0.003313279 -0.003809118 0.004982220 -0.000363061 -0.004150106 -0.002294718 -0.003793537 -0.003878013 -0.001294976 -0.002890820 0.007779388 -0.001716805 -0.003771736 0.003681270 0.001580781 0.004226994 -0.002962956 -0.001709155 -0.002836026 -0.004407946 0.001017290 0.003192348 -0.004048254 0.000564792 0.002652023 -0.000782208 0.001723831 0.002395252 0.004674505 0.002191628 0.004279243 0.002973243 0.000921166 -0.002584480 -0.000099977 -0.003687988 0.000131732 -0.002254799 -0.001433882 0.005937181 0.000329580 -0.001153423 -0.005665377 -0.001722265 0.001868764 0.004623905 0.001972337 0.002264456 -0.005016732 0.000377604 0.004991119 -0.000516992 0.002911570 -0.000331764 0.000574403 0.000726093 -0.000013663 -0.001848159 -0.000503089 -0.000531446 0.000867564 -0.000641569 -0.001135015 -0.001675770 -0.000357013 -0.000392913 -0.001122180 -0.000402276 0.001341457 -0.000325280 0.000391694 -0.000976540 -0.002161687 -0.002142532 -0.001212526 0.001046949 0.000763267 -0.000418598 -0.000850488 0.000067177 0.000402845 0.001075542 -0.000729809 -0.000313041 -0.000415557 -0.001591921 0.000138150 0.000769332 -0.001126277 -0.000238593 0.000599607 0.000290625 0.000293239 0.000413721 0.001582501 0.000588667 0.001425609 0.000536868 -0.000358948 -0.001109022 -0.000445446 -0.000516840 0.000791925 -0.000185797 -0.000642127 -0.000994775 -0.000569866 0.000736659 0.001298501 0.000668336 0.000722089 -0.001504824 0.000197623 0.001358169 -0.000165268 0.000829737 0.007779388 0.002322820 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -867.877713279371 -867.877729526836 -0.000016247465 -867.877729632580 -0.000000105744 -867.877729719464 -0.000000086884 -867.877729730517 -0.000000011053 -867.877729734180 -0.000000003663 -867.877729734566 -0.000000000386 -867.877729734490 0.000000000076 -867.877729734460 0.000000000030 -867.877729734 9 8.638451662699e+02 -5.183949899630e+03 1.866798381088e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323809790 LenY= 11323409734 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) PT36697.100S 2022-11-25T16:04:58.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.237381 -0.514146 0.307119 0.545827 0.166787 -0.457027 -0.147387 -0.361253 -0.234725 -0.301393 -0.303646 0.136452 -0.302593 -0.459750 -0.380063 -0.061827 0.868435 -0.501640 -0.132305 -0.396576 -0.242860 -0.161502 0.153653 0.107774 0.206792 0.122029 0.106517 0.161951 0.118695 0.131153 0.154136 0.115501 0.122388 0.115553 0.122768 0.119357 0.122713 0.110406 0.122740 0.114664 0.122028 0.122924 0.122948 -0.00000 -14.31121 -10.20318 -10.19776 -10.18821 -10.18784 -10.18778 -10.18757 -10.18711 -10.17927 -10.17868 -10.17822 -10.17816 -10.17810 -10.17792 -10.17749 -10.17718 -10.17707 -10.17680 -10.17647 -10.17639 -10.17440 -10.17343 -0.93233 -0.87950 -0.86462 -0.82887 -0.80405 -0.78732 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1.80467 1.80673 1.82749 1.83708 1.84220 1.85339 1.86198 1.88281 1.88899 1.89526 1.90391 1.90818 1.91498 1.91792 1.92407 1.93247 1.93924 1.94313 1.94514 1.95154 1.95712 1.96325 1.97113 1.97720 1.98043 1.99452 2.00021 2.00667 2.01857 2.02474 2.03515 2.04905 2.06462 2.07426 2.08181 2.09199 2.09732 2.10644 2.12261 2.12981 2.15039 2.15904 2.17382 2.18863 2.19792 2.19885 2.21120 2.22064 2.23933 2.25226 2.27038 2.28430 2.30087 2.31599 2.34504 2.36015 2.36510 2.37420 2.38366 2.39345 2.40161 2.40859 2.41027 2.41536 2.43950 2.44507 2.44712 2.45680 2.47465 2.47963 2.50410 2.52822 2.53951 2.54732 2.55690 2.57360 2.60885 2.62178 2.63206 2.65158 2.65310 2.65889 2.66858 2.67230 2.68161 2.68727 2.69230 2.69543 2.70340 2.70842 2.71293 2.71675 2.71861 2.72401 2.73808 2.74187 2.75236 2.75610 2.76304 2.76584 2.76742 2.77203 2.78051 2.78843 2.79289 2.80139 2.80846 2.81174 2.82356 2.82832 2.83195 2.85080 2.86134 2.86296 2.86933 2.88166 2.89599 2.90771 2.91096 2.92067 2.92985 2.93768 2.94608 2.95691 2.96751 2.98448 2.99683 3.00465 3.04066 3.04788 3.08046 3.08497 3.10560 3.12209 3.12349 3.18020 3.19487 3.21462 3.22976 3.28191 3.28880 3.33195 3.35438 3.35840 3.38092 3.39523 3.40115 3.41968 3.49073 3.50052 3.52442 3.53117 3.55405 3.57515 3.58005 3.59734 3.60690 3.62094 3.64582 3.68802 3.69622 3.72949 3.77040 3.80264 3.83165 3.84612 3.87755 3.92682 4.00290 4.03772 4.03935 4.04637 4.06292 4.12525 4.14972 4.16612 4.18578 4.23236 4.29434 4.34369 4.43626 4.54575 4.83405 4.84471 4.84533 4.87987 4.88948 23.57167 23.59356 23.79815 23.81440 23.88997 23.91493 23.92402 23.95120 23.95605 23.96049 23.97090 23.98023 24.00723 24.06302 24.10185 24.11881 24.12985 24.18991 24.19257 24.19957 24.25759 35.54665 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.238961 -0.522508 0.404258 0.039070 0.291379 -0.584694 0.212344 -0.361670 -0.465075 0.015973 -0.609411 0.364791 -0.187288 -0.555614 -0.354374 -0.054016 0.847441 -0.510882 -0.125583 -0.371339 -0.242265 -0.184609 0.146638 0.113040 0.204721 0.118971 0.107941 0.163232 0.119735 0.132017 0.151952 0.118259 0.125672 0.117004 0.124042 0.121336 0.124481 0.112571 0.123540 0.116455 0.124074 0.124620 0.124812 -0.00000 9.67218225e-03 -1.81586151e-01 1.13570791e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0246 -0.4615 0.0289 0.4631 -128.8831 -121.1047 -132.1702 -1.8954 4.3415 2.0203 -1.4971 6.2813 -4.7842 -1.8954 4.3415 2.0203 76.7360 11.9743 11.9229 0.0527 16.3303 -38.3156 -34.6622 -6.7866 2.5752 4.1082 -10506.8408 -2008.3131 -1060.0681 -45.2126 116.0722 -20.9985 41.3929 61.4786 4.5036 -1991.6490 -2064.5071 -517.1932 7.1142 4.9857 -7.6842 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -867.8777297 6.686E-9 2.508E-6 -3.8188262,3.6411848,0.1776415,3.065353,3.0248962,0.1667797 C01 [X(C21H21N1)] -0.1026725 -0.1469434 -0.0325892 -0.000003774 -0.000000971 0.000000160 0.000004856 0.000002223 -0.000006100 -0.000000940 -0.000003429 0.000006847 0.000003420 0.000004340 -0.000007653 -0.000001523 -0.000007002 0.000008142 0.000001039 -0.000001464 0.000007787 0.000000731 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0.000001047 -0.000000055 -0.000000526 -0.000000769 -0.000000090 0.000000046 0.000000927 -0.000000307 -0.000000334 0.000000364 0.000000250 -0.000001243 -0.000000496 0.000000196 0.000000798 0.000001531 0.000001147 0.000000426 -0.000000161 -0.000001238 0.000000696 -0.000000165 -0.000000065 -0.000000558 -0.000000396 -0.000000202 0.000000171 0.000000046 -0.000000384 0.000000007 266.23139999999984 AuxInfo=1/0/N:2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nN0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.639,-.7583,.4304;-2.7773,-.3493,-.3998;-2.4464,.7226,-1.4161;-1.9863,2.0162,-1.0077;-1.7157,3.0051,-2.0091;-.5315,-1.3084,-.3572;-2.6118,.4607,-2.7593;-2.0636,-1.6653,1.4897;-1.7919,2.369,.3557;-1.9012,2.6814,-3.379;-2.3407,1.4352,-3.7467;-1.2702,4.2928,-1.6102;.7414,-1.3593,.4342;-1.3638,3.6279,.7075;-1.0988,4.6013,-.2826;1.4715,-2.464,.6226;2.7363,-2.5829,1.3635;3.447,-1.4741,1.855;3.2687,-3.8603,1.5995;4.6313,-1.6415,2.5627;4.4558,-4.0298,2.3081;5.1427,-2.9202,2.7953;-3.5523,.0252,.2786;-3.2179,-1.2149,-.9279;-.3824,-.6477,-1.2173;-.7756,-2.3097,-.7609;-2.9577,-.5205,-3.0682;-1.2108,-1.9291,2.117;-2.5017,-2.602,1.0959;-2.8132,-1.1763,2.1175;-1.9546,1.6205,1.1186;-1.6907,3.4367,-4.1289;-2.4814,1.1898,-4.7933;-1.068,5.0337,-2.3769;1.0443,-.408,.864;-1.2218,3.8759,1.7536;-.7587,5.5887,.009;1.1009,-3.3955,.1969;3.0763,-.472,1.6747;2.7402,-4.7308,1.2239;5.1631,-.771,2.9308;4.8438,-5.028,2.478;6.0682,-3.0468,3.3454; Gaussian 16 GINC-FUENTE APULGAR Optimization naftifine CONF64 gas EM64L-G16RevC.01 123 C1[X(C21H21N)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p)Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.23139999999984 AuxInfo=1/0/N:2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nN0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.639,-.7583,.4304;-2.7773,-.3493,-.3998;-2.4464,.7226,-1.4161;-1.9863,2.0162,-1.0077;-1.7157,3.0051,-2.0091;-.5315,-1.3084,-.3572;-2.6118,.4607,-2.7593;-2.0636,-1.6653,1.4897;-1.7919,2.369,.3557;-1.9012,2.6814,-3.379;-2.3407,1.4352,-3.7467;-1.2702,4.2928,-1.6102;.7414,-1.3593,.4342;-1.3638,3.6279,.7075;-1.0988,4.6013,-.2826;1.4715,-2.464,.6226;2.7363,-2.5829,1.3635;3.447,-1.4741,1.855;3.2687,-3.8603,1.5995;4.6313,-1.6415,2.5627;4.4558,-4.0298,2.3081;5.1427,-2.9202,2.7953;-3.5523,.0252,.2786;-3.2179,-1.2149,-.9279;-.3824,-.6477,-1.2173;-.7756,-2.3097,-.7609;-2.9577,-.5205,-3.0682;-1.2108,-1.9291,2.117;-2.5017,-2.602,1.0959;-2.8132,-1.1763,2.1175;-1.9546,1.6205,1.1186;-1.6907,3.4367,-4.1289;-2.4814,1.1898,-4.7933;-1.068,5.0337,-2.3769;1.0443,-.408,.864;-1.2218,3.8759,1.7536;-.7587,5.5887,.009;1.1009,-3.3955,.1969;3.0763,-.472,1.6747;2.7402,-4.7308,1.2239;5.1631,-.771,2.9308;4.8438,-5.028,2.478;6.0682,-3.0468,3.3454; Optimization naftifine CONF64 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 43 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/G2-G4/naftifine/gaussian/gas/CONF64/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 1 2 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 20 21 21 22 2 6 8 3 23 24 4 7 5 9 10 12 13 25 26 11 27 28 29 30 14 31 11 32 33 15 34 16 35 15 36 37 17 38 18 19 20 39 21 40 22 41 22 42 43 1.467 1.4661 1.4578 1.5138 1.0959 1.1056 1.4324 1.3785 1.4332 1.4217 1.4197 1.4198 1.4997 1.0947 1.1069 1.4135 1.0852 1.091 1.1066 1.0932 1.3755 1.0811 1.3716 1.0851 1.0842 1.3737 1.0852 1.3375 1.0869 1.4135 1.0844 1.0843 1.4706 1.0892 1.4058 1.4039 1.3897 1.0836 1.3929 1.0854 1.3967 1.0845 1.3929 1.0844 1.084 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 2 2 6 1 1 1 3 3 23 2 2 4 3 3 5 4 4 10 1 1 1 13 13 25 3 3 11 1 1 1 28 28 29 4 4 14 5 5 11 7 7 10 5 5 15 6 6 16 9 9 15 12 12 14 13 13 17 16 16 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 6 8 8 3 23 24 23 24 24 4 7 7 5 9 9 10 12 12 13 25 26 25 26 26 11 27 27 28 29 30 29 30 30 14 31 31 11 32 32 10 33 33 15 34 34 16 35 35 15 36 36 14 37 37 17 38 38 18 19 19 20 39 39 21 40 40 22 41 41 22 42 42 21 43 43 112.753 111.0193 112.1434 114.0623 107.0781 111.1798 109.1582 108.7132 106.3436 121.2136 119.5658 119.211 118.9783 122.7867 118.234 119.4856 119.2562 121.258 111.7414 107.3633 111.6371 108.6347 110.4218 106.826 121.7781 119.1656 119.0561 109.9117 112.5436 109.7977 108.0224 108.3017 108.1498 120.9938 118.9689 120.0072 120.5126 118.8707 120.6166 120.0336 119.5633 120.403 120.956 118.6327 120.4112 124.4495 114.5476 121.0027 120.631 119.782 119.5859 119.9277 120.2359 119.8362 127.3855 117.748 114.863 123.1771 118.971 117.8519 120.9216 119.8853 119.1906 121.295 119.1403 119.5643 120.4722 119.6069 119.9199 120.0853 119.7779 120.1367 119.3709 120.266 120.3623 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 6 6 6 8 8 8 2 2 2 8 8 8 2 2 2 6 6 6 1 1 23 23 24 24 2 2 7 7 2 2 4 4 3 3 9 9 3 3 5 5 4 4 12 12 4 4 10 10 1 1 25 25 26 26 3 3 27 27 4 4 31 31 5 5 32 32 5 5 34 34 6 6 35 35 9 9 36 36 13 13 38 38 16 16 19 19 16 16 18 18 17 17 39 39 17 17 40 40 18 18 41 41 19 19 42 42 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 2 2 2 2 2 2 6 6 6 6 6 6 8 8 8 8 8 8 3 3 3 3 3 3 4 4 4 4 7 7 7 7 5 5 5 5 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 13 13 11 11 11 11 14 14 14 14 11 11 11 11 15 15 15 15 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 3 23 24 3 23 24 13 25 26 13 25 26 28 29 30 28 29 30 4 7 4 7 4 7 5 9 5 9 11 27 11 27 10 12 10 12 14 31 14 31 11 32 11 32 15 34 15 34 16 35 16 35 16 35 10 33 10 33 15 36 15 36 7 33 7 33 14 37 14 37 17 38 17 38 12 37 12 37 18 19 18 19 20 39 20 39 21 40 21 40 22 41 22 41 22 42 22 42 21 43 21 43 20 43 20 43 -60.2547 178.8698 63.101 172.9453 52.0699 -63.699 163.9977 44.9774 -71.7861 -69.8032 171.1764 54.4129 -177.9647 61.5946 -58.9287 54.9007 -65.5399 173.9368 -61.7023 119.4373 58.008 -120.8524 173.6157 -5.2447 -178.6042 1.0081 0.2602 179.8724 178.8181 -1.2914 -0.0652 179.8253 -0.3544 179.4697 -179.9844 -0.1603 -179.2082 2.7843 0.4068 -177.6007 0.2562 -179.8288 -179.5643 0.3507 -0.1251 179.9753 179.6958 -0.2038 124.7901 -55.0335 -116.9459 63.2305 -0.1044 -179.928 -0.0385 179.8822 -179.9292 -0.0084 -0.3687 -179.9889 177.6183 -2.0019 -0.0587 -179.9788 -179.9722 0.1077 0.1736 -179.956 -179.9286 -0.0582 178.8375 -1.8846 -1.3497 177.9282 0.0733 -179.7976 179.6943 -0.1767 -8.0434 171.8543 172.6609 -7.4414 179.2741 -1.3053 -0.6247 178.796 -179.3073 0.4753 0.5959 -179.6215 0.2609 179.8997 -179.1637 0.4751 -0.2 179.872 -179.9817 0.0903 0.1523 179.8308 -179.4854 0.1931 -0.1826 -179.8608 179.7451 0.067 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00073 0.00279 0.00412 0.00497 0.00557 0.00613 0.01302 0.01389 0.01557 0.01560 0.01661 0.01695 0.01731 0.01782 0.01786 0.01898 0.01958 0.02145 0.02199 0.02246 0.02288 0.02308 0.02358 0.02382 0.02437 0.02474 0.02518 0.02628 0.02691 0.02721 0.02759 0.02763 0.02846 0.02868 0.05172 0.05288 0.05587 0.06023 0.06171 0.06241 0.08869 0.09183 0.11007 0.11094 0.11152 0.11324 0.11684 0.11857 0.11948 0.12159 0.12234 0.12305 0.12376 0.12588 0.12667 0.12839 0.12989 0.13411 0.13538 0.16167 0.16536 0.16729 0.17674 0.18087 0.18545 0.18832 0.19052 0.19297 0.19395 0.19445 0.19729 0.19811 0.19866 0.20336 0.21789 0.22895 0.23019 0.24656 0.27336 0.27872 0.28909 0.29184 0.29352 0.29797 0.30280 0.30477 0.32123 0.32796 0.33214 0.33315 0.33719 0.34460 0.34739 0.35158 0.35236 0.35303 0.35400 0.35460 0.35487 0.35531 0.35540 0.35617 0.35654 0.35691 0.35818 0.36127 0.36409 0.36731 0.37030 0.39320 0.39872 0.40982 0.42179 0.42787 0.45761 0.46053 0.46177 0.48195 0.48572 0.49841 0.50225 0.50729 0.60166 Angle between quadratic step and forces= 67.90 degrees. 1 2 0.00030677 0.00000005 0.00000003 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 2.77226 2.77062 2.75484 2.86062 2.07104 2.08923 2.70689 2.60492 2.70834 2.68655 2.68293 2.68307 2.83404 2.06869 2.09170 2.67120 2.05077 2.06174 2.09110 2.06582 2.59929 2.04296 2.59201 2.05047 2.04877 2.59589 2.05072 2.52760 2.05400 2.67112 2.04930 2.04900 2.77902 2.05823 2.65651 2.65297 2.62619 2.04770 2.63221 2.05112 2.63945 2.04941 2.63223 2.04919 2.04854 1.96791 1.93765 1.95727 1.99076 1.86887 1.94045 1.90517 1.89740 1.85605 2.11558 2.08682 2.08062 2.07656 2.14303 2.06357 2.08542 2.08141 2.11635 1.95026 1.87384 1.94844 1.89603 1.92722 1.86447 2.12543 2.07983 2.07792 1.91832 1.96426 1.91633 1.88535 1.89022 1.88757 2.11174 2.07640 2.09452 2.10334 2.07469 2.10516 2.09498 2.08677 2.10143 2.11108 2.07053 2.10157 2.17205 1.99923 2.11190 2.10541 2.09059 2.08717 2.09313 2.09851 2.09154 2.22330 2.05509 2.00474 2.14985 2.07644 2.05690 2.11048 2.09239 2.08027 2.11700 2.07939 2.08679 2.10264 2.08753 2.09300 2.09588 2.09052 2.09678 2.08342 2.09904 2.10072 -1.05164 3.12187 1.10132 3.01847 0.90879 -1.11176 2.86230 0.78500 -1.25290 -1.21830 2.98759 0.94968 -3.10607 1.07503 -1.02850 0.95820 -1.14389 3.03577 -1.07691 2.08457 1.01243 -2.10927 3.03017 -0.09154 -3.11723 0.01759 0.00454 3.13937 3.12096 -0.02254 -0.00114 3.13854 -0.00619 3.13234 -3.14132 -0.00280 -3.12777 0.04859 0.00710 -3.09972 0.00447 -3.13860 -3.13399 0.00612 -0.00218 3.14116 3.13628 -0.00356 2.17800 -0.96052 -2.04109 1.10358 -0.00182 -3.14034 -0.00067 3.13954 -3.14036 -0.00015 -0.00643 -3.14140 3.10002 -0.03494 -0.00102 -3.14122 -3.14111 0.00188 0.00303 -3.14082 -3.14035 -0.00102 3.12130 -0.03289 -0.02356 3.10543 0.00128 -3.13806 3.13626 -0.00308 -0.14038 2.99942 3.01350 -0.12988 3.12892 -0.02278 -0.01090 3.12058 -3.12950 0.00830 0.01040 -3.13499 0.00455 3.13984 -3.12700 0.00829 -0.00349 3.13936 -3.14127 0.00158 0.00266 3.13864 -3.13261 0.00337 -0.00319 -3.13916 3.13714 0.00117 -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 -0.00001 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 0.00001 -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 0.00000 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0.00035 0.00043 0.00035 0.00039 0.00031 0.00000 -0.00003 -0.00000 -0.00004 -0.00000 -0.00000 0.00002 0.00003 -0.00002 0.00002 -0.00001 0.00003 -0.00000 0.00001 -0.00000 0.00001 -0.00007 -0.00007 0.00002 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00010 0.00009 0.00010 0.00010 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00003 0.00001 0.00003 0.00000 0.00001 -0.00002 0.00003 0.00001 -0.00003 0.00002 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00001 0.00000 -0.00003 0.00003 -0.00003 0.00001 -0.00001 -0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00005 0.00001 0.00001 0.00001 -0.00002 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00004 -0.00003 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00020 -0.00024 -0.00020 -0.00022 -0.00026 -0.00022 0.00002 0.00004 0.00008 0.00003 0.00005 0.00009 -0.00045 -0.00045 -0.00049 -0.00044 -0.00044 -0.00048 0.00011 0.00011 0.00015 0.00015 0.00013 0.00013 -0.00002 -0.00005 -0.00002 -0.00005 0.00001 0.00002 0.00001 0.00002 0.00000 -0.00001 0.00003 0.00002 0.00002 -0.00001 -0.00001 -0.00004 0.00002 0.00000 0.00003 0.00002 -0.00001 -0.00001 -0.00003 -0.00003 0.00044 0.00035 0.00043 0.00035 0.00039 0.00031 0.00000 -0.00003 -0.00000 -0.00004 -0.00000 -0.00000 0.00002 0.00003 -0.00002 0.00002 -0.00001 0.00003 -0.00000 0.00001 -0.00000 0.00001 -0.00007 -0.00007 0.00002 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00010 0.00009 0.00010 0.00010 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 2.77225 2.77061 2.75483 2.86061 2.07104 2.08923 2.70689 2.60492 2.70832 2.68655 2.68294 2.68308 2.83403 2.06870 2.09169 2.67120 2.05077 2.06174 2.09108 2.06583 2.59929 2.04296 2.59201 2.05047 2.04877 2.59588 2.05072 2.52759 2.05400 2.67112 2.04930 2.04900 2.77903 2.05823 2.65651 2.65296 2.62619 2.04770 2.63221 2.05112 2.63945 2.04941 2.63223 2.04919 2.04854 1.96788 1.93766 1.95730 1.99076 1.86888 1.94044 1.90520 1.89741 1.85601 2.11559 2.08681 2.08061 2.07657 2.14303 2.06357 2.08542 2.08142 2.11634 1.95029 1.87383 1.94844 1.89601 1.92725 1.86443 2.12544 2.07983 2.07792 1.91832 1.96427 1.91635 1.88534 1.89018 1.88758 2.11175 2.07641 2.09450 2.10334 2.07469 2.10515 2.09497 2.08678 2.10143 2.11108 2.07053 2.10157 2.17209 1.99920 2.11189 2.10541 2.09058 2.08717 2.09312 2.09852 2.09154 2.22330 2.05509 2.00473 2.14985 2.07644 2.05690 2.11048 2.09241 2.08025 2.11700 2.07940 2.08678 2.10264 2.08753 2.09300 2.09588 2.09052 2.09678 2.08341 2.09904 2.10072 -1.05184 3.12163 1.10112 3.01825 0.90853 -1.11198 2.86232 0.78504 -1.25282 -1.21827 2.98764 0.94977 -3.10652 1.07458 -1.02899 0.95776 -1.14433 3.03529 -1.07680 2.08469 1.01258 -2.10912 3.03029 -0.09141 -3.11725 0.01755 0.00452 3.13932 3.12098 -0.02252 -0.00112 3.13857 -0.00618 3.13233 -3.14129 -0.00278 -3.12775 0.04859 0.00709 -3.09975 0.00449 -3.13860 -3.13396 0.00614 -0.00220 3.14115 3.13625 -0.00358 2.17844 -0.96016 -2.04066 1.10393 -0.00143 -3.14003 -0.00067 3.13951 -3.14036 -0.00019 -0.00644 -3.14140 3.10005 -0.03491 -0.00104 -3.14121 -3.14111 0.00191 0.00303 -3.14081 -3.14035 -0.00100 3.12124 -0.03296 -0.02353 3.10545 0.00129 -3.13807 3.13626 -0.00309 -0.14029 2.99952 3.01360 -0.12978 3.12892 -0.02278 -0.01090 3.12058 -3.12950 0.00830 0.01040 -3.13499 0.00455 3.13985 -3.12700 0.00829 -0.00349 3.13936 -3.14127 0.00158 0.00266 3.13864 -3.13262 0.00337 -0.00319 -3.13917 3.13714 0.00116 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.001412 0.000307 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.401369e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 1 2 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 20 21 21 22 2 6 8 3 23 24 4 7 5 9 10 12 13 25 26 11 27 28 29 30 14 31 11 32 33 15 34 16 35 15 36 37 17 38 18 19 20 39 21 40 22 41 22 42 43 1.467 1.4661 1.4578 1.5138 1.0959 1.1056 1.4324 1.3785 1.4332 1.4217 1.4197 1.4198 1.4997 1.0947 1.1069 1.4135 1.0852 1.091 1.1066 1.0932 1.3755 1.0811 1.3716 1.0851 1.0842 1.3737 1.0852 1.3375 1.0869 1.4135 1.0844 1.0843 1.4706 1.0892 1.4058 1.4039 1.3897 1.0836 1.3929 1.0854 1.3967 1.0845 1.3929 1.0844 1.084 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 2 2 6 1 1 1 3 3 23 2 2 4 3 3 5 4 4 10 1 1 1 13 13 25 3 3 11 1 1 1 28 28 29 4 4 14 5 5 11 7 7 10 5 5 15 6 6 16 9 9 15 12 12 14 13 13 17 16 16 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 6 8 8 3 23 24 23 24 24 4 7 7 5 9 9 10 12 12 13 25 26 25 26 26 11 27 27 28 29 30 29 30 30 14 31 31 11 32 32 10 33 33 15 34 34 16 35 35 15 36 36 14 37 37 17 38 38 18 19 19 20 39 39 21 40 40 22 41 41 22 42 42 21 43 43 112.753 111.0193 112.1434 114.0623 107.0781 111.1798 109.1582 108.7132 106.3436 121.2136 119.5658 119.211 118.9783 122.7867 118.234 119.4856 119.2562 121.258 111.7414 107.3633 111.6371 108.6347 110.4218 106.826 121.7781 119.1656 119.0561 109.9117 112.5436 109.7977 108.0224 108.3017 108.1498 120.9938 118.9689 120.0072 120.5126 118.8707 120.6166 120.0336 119.5633 120.403 120.956 118.6327 120.4112 124.4495 114.5476 121.0027 120.631 119.782 119.5859 119.9277 120.2359 119.8362 127.3855 117.748 114.863 123.1771 118.971 117.8519 120.9216 119.8853 119.1906 121.295 119.1403 119.5643 120.4722 119.6069 119.9199 120.0853 119.7779 120.1367 119.3709 120.266 120.3623 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 6 6 6 8 8 8 2 2 2 8 8 8 2 2 2 6 6 6 1 1 23 23 24 24 2 2 7 7 2 2 4 4 3 3 9 9 3 3 5 5 4 4 12 12 4 4 10 10 1 1 25 25 26 26 3 3 27 27 4 4 31 31 5 5 32 32 5 5 34 34 6 6 35 35 9 9 36 36 13 13 38 38 16 16 19 19 16 16 18 18 17 17 39 39 17 17 40 40 18 18 41 41 19 19 42 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 2 2 2 2 2 2 6 6 6 6 6 6 8 8 8 8 8 8 3 3 3 3 3 3 4 4 4 4 7 7 7 7 5 5 5 5 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 13 13 11 11 11 11 14 14 14 14 11 11 11 11 15 15 15 15 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 3 23 24 3 23 24 13 25 26 13 25 26 28 29 30 28 29 30 4 7 4 7 4 7 5 9 5 9 11 27 11 27 10 12 10 12 14 31 14 31 11 32 11 32 15 34 15 34 16 35 16 35 16 35 10 33 10 33 15 36 15 36 7 33 7 33 14 37 14 37 17 38 17 38 12 37 12 37 18 19 18 19 20 39 20 39 21 40 21 40 22 41 22 41 22 42 22 42 21 43 21 43 20 43 20 -60.2547 178.8698 63.101 172.9453 52.0699 -63.699 163.9977 44.9774 -71.7861 -69.8032 171.1764 54.4129 -177.9647 61.5946 -58.9287 54.9007 -65.5399 173.9368 -61.7023 119.4373 58.008 -120.8524 173.6157 -5.2447 -178.6042 1.0081 0.2602 179.8724 178.8181 -1.2914 -0.0652 179.8253 -0.3544 179.4697 -179.9844 -0.1603 -179.2082 2.7843 0.4068 -177.6007 0.2562 -179.8288 -179.5643 0.3507 -0.1251 179.9753 179.6958 -0.2038 124.7901 -55.0335 -116.9459 63.2305 -0.1044 -179.928 -0.0385 179.8822 -179.9292 -0.0084 -0.3687 -179.9889 177.6183 -2.0019 -0.0587 -179.9788 -179.9722 0.1077 0.1736 -179.956 -179.9286 -0.0582 178.8375 -1.8846 -1.3497 177.9282 0.0733 -179.7976 179.6943 -0.1767 -8.0434 171.8543 172.6609 -7.4414 179.2741 -1.3053 -0.6247 178.796 -179.3073 0.4753 0.5959 -179.6215 0.2609 179.8997 -179.1637 0.4751 -0.2 179.872 -179.9817 0.0903 0.1523 179.8308 -179.4854 0.1931 -0.1826 -179.8608 179.7451 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 632 A 610 A 610 960 632 77 77 1585.4676231136 43 43 43 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 -0.0390005764 0.000000 1.467018 0.000000 2.500915 1.513775 0.000000 3.144204 2.567251 1.432424 0.000000 4.485497 3.868956 2.468823 1.433192 0.000000 1.466146 2.442428 2.985536 3.686757 4.768343 0.000000 3.550539 2.500182 1.378464 2.424719 2.799964 3.636958 0.000000 1.457799 2.410703 3.780580 4.449268 5.845946 2.426109 4.782760 0.000000 3.131879 2.988491 2.505684 1.421661 2.450090 3.952218 3.744016 4.199406 0.000000 5.139125 4.339112 2.826037 2.464295 1.419743 5.188923 2.412529 6.528676 3.749331 0.000000 4.769878 3.817982 2.439375 2.822358 2.423740 4.721153 1.413538 6.091812 4.243052 1.371634 0.000000 5.460154 5.028494 3.763947 2.461477 1.419818 5.786971 4.219683 6.762967 2.799664 2.474571 3.725168 0.000000 2.455132 3.754599 4.233257 4.573065 5.572692 1.499712 4.975424 3.012606 4.508197 6.152246 5.898192 6.338168 0.000000 4.403562 4.363797 3.758019 2.434545 2.809223 5.117969 4.858810 5.396269 1.375486 4.228932 5.059907 2.412969 5.420239 0.000000 5.433711 5.228753 4.259707 2.827762 2.430918 5.937323 5.056506 6.583468 2.423043 3.730608 4.854572 1.373683 6.279239 1.413493 0.000000 3.552754 4.854896 5.446264 5.889518 6.855341 2.511494 6.055166 3.726512 5.837741 7.339124 6.987727 7.626110 1.337547 6.719993 7.572647 0.000000 4.831479 6.204660 6.746357 7.005436 7.900631 3.906843 7.406949 4.888424 6.785342 8.468116 8.248344 8.495284 2.517995 7.470945 8.308418 1.470596 0.000000 5.330089 6.715032 7.089331 7.063795 7.851609 4.555191 7.857763 5.526031 6.668066 8.559485 8.563924 8.216843 3.058142 7.105707 7.883133 2.530101 1.405766 0.000000 5.922400 7.271735 7.922101 8.303279 9.219510 4.978159 8.500003 5.767421 8.121579 9.711095 9.385598 9.867953 3.741654 8.850351 9.706463 2.476602 1.403890 2.406473 0.000000 6.681583 8.082905 8.456599 8.361681 9.098134 5.940605 9.230656 6.780352 7.887432 9.831726 9.893593 9.351798 4.443112 8.194464 8.938769 3.797966 2.432136 1.389719 2.776237 0.000000 7.167696 8.555523 9.170419 9.436543 10.306080 6.275595 9.787457 6.983087 9.153679 10.853259 10.616954 10.835395 4.943677 9.750398 10.585880 3.768087 2.437749 2.784710 1.392905 2.408216 0.000000 7.500580 8.918797 9.412844 9.468515 10.258142 6.688249 10.120114 7.430343 9.056257 10.914001 10.852160 10.609509 5.232854 9.464231 10.247100 4.290249 2.820410 2.418863 2.413629 1.396735 1.392916 0.000000 2.073056 1.095945 2.140447 2.840936 4.181670 3.362768 3.209868 2.557511 2.932303 4.812382 4.433874 5.195000 4.514098 4.237145 5.222600 5.617256 6.893877 7.329648 7.960381 8.658304 9.202835 9.519068 0.000000 2.132229 1.105573 2.141888 3.458794 4.608032 2.748005 2.555220 2.716674 4.065178 4.787726 3.967151 5.881679 4.189577 5.437424 6.223791 5.094650 6.524922 7.227272 7.447278 8.600955 8.791017 9.309707 1.762185 0.000000 2.075069 2.548085 2.485453 3.116489 3.968313 1.094702 2.928568 3.345079 3.682582 4.249954 3.817261 5.035010 2.120540 4.790503 5.379492 3.181415 4.486831 4.978592 5.620093 6.357119 6.875710 7.196683 3.569107 2.906114 0.000000 2.138118 2.824963 3.523656 4.498871 5.539744 1.106882 3.878196 2.671991 4.916288 5.747330 5.038752 6.675265 2.152387 6.144728 6.935073 2.643375 4.113505 5.037024 4.932733 6.381766 6.304376 6.931482 3.773921 2.681703 1.767783 0.000000 3.746343 2.679911 2.129767 3.409396 3.885066 3.722439 1.085219 4.783750 4.629389 3.385946 2.160049 5.304830 5.162698 5.831425 6.119447 6.084183 7.504302 8.134323 8.468124 9.516074 9.807129 10.283752 3.442670 2.265078 3.173953 3.645049 0.000000 2.097349 3.359155 4.587092 5.092131 6.451783 2.639771 5.608234 1.091026 4.681139 7.206804 6.854061 7.253085 2.639588 5.735027 6.958198 3.116720 4.071165 4.687313 4.905376 5.866090 6.046475 6.465989 3.561141 3.716193 3.666776 2.935370 5.649912 0.000000 2.141629 2.718053 4.167355 5.100819 6.457435 2.768927 4.924966 1.106563 5.075676 6.949757 6.306841 7.508541 3.535533 6.344915 7.467011 4.003691 5.244849 6.102126 5.927402 7.345305 7.205223 7.837472 2.945172 2.555967 3.696141 2.552004 4.677635 1.778162 0.000000 2.097561 2.649875 4.028260 4.543361 5.976376 3.368652 5.148157 1.093185 4.088500 6.776719 6.436763 6.796134 3.937273 5.212446 6.486938 4.717161 5.774393 6.272812 6.667921 7.472281 7.811369 8.172941 2.317623 3.072392 4.160344 3.704239 5.228919 1.770438 1.781340 0.000000 2.496341 2.619635 2.733680 2.163020 3.428840 3.575151 4.100686 3.308431 1.081087 4.621314 4.884166 3.880236 4.076283 2.132618 3.403131 5.354228 6.303392 6.268685 7.586357 7.489988 8.627523 8.590768 2.408975 3.718011 3.615641 4.513202 4.808218 3.761565 4.257829 3.091404 0.000000 6.195787 5.424136 3.911092 3.442057 2.163483 6.171344 3.403089 7.598605 4.611155 1.085063 2.138856 2.693314 7.052576 4.851250 4.062145 8.209485 9.273632 9.290797 10.519328 10.513460 11.617367 11.621140 5.876264 5.849502 5.183801 6.723267 4.288358 8.248246 8.026405 7.845866 5.559265 0.000000 5.638399 4.664710 3.409531 3.906338 3.410797 5.451802 2.164654 6.913959 5.327195 2.135870 1.084162 4.607422 6.649157 6.119873 5.822103 7.636005 8.908636 9.297439 9.971705 10.616835 11.216026 11.515495 5.312959 4.611566 4.535447 5.605064 2.475508 7.687279 7.004396 7.312156 5.950992 2.472919 0.000000 6.461712 5.983952 4.626936 3.438542 2.161063 6.677499 4.841735 7.798609 3.884843 2.689245 4.055346 1.085194 7.214323 3.402498 2.138658 8.465357 9.299199 8.980247 10.664012 10.071678 11.602066 11.339709 6.189402 6.765143 5.838942 7.524802 5.907468 8.288281 8.510006 7.861884 4.965368 2.451128 4.755314 0.000000 2.740566 4.025552 4.319986 4.308575 5.246074 2.187460 5.220141 3.410425 4.001717 6.018499 6.009509 5.794479 1.086929 4.702333 5.567806 2.113790 2.800450 2.809246 4.172197 4.156168 5.180874 5.180583 4.653908 4.693435 2.534679 3.093313 5.611613 2.994795 4.176277 4.128128 3.629447 6.869579 6.854825 6.676600 0.000000 4.837395 4.990901 4.635732 3.415781 3.893634 5.639928 5.827738 5.610936 2.133021 5.313359 6.120688 3.389889 5.744751 1.084444 2.165089 6.980526 7.585128 7.101430 8.946304 8.084214 9.748965 9.369050 4.736532 6.090257 5.476643 6.692033 6.752102 5.816332 6.635786 5.309375 2.455017 5.917550 7.187797 4.292459 4.927284 0.000000 6.421579 6.285072 5.343983 3.911977 3.415234 6.910545 6.115103 7.517688 3.399171 4.608282 5.818943 2.136058 7.120804 2.167639 1.084282 8.378374 8.990233 8.424873 10.393882 9.372761 11.179989 10.723427 6.231351 7.294857 6.366968 7.935865 7.185183 7.820817 8.444369 7.377811 4.290510 4.756301 6.736530 2.469015 6.319984 2.488371 0.000000 3.810115 4.967519 5.669652 6.345733 7.332651 2.707021 6.115053 3.831368 6.451619 7.663410 7.122702 8.246124 2.081313 7.460879 8.307717 1.089170 2.166988 3.456241 2.623450 4.597521 4.014342 4.828427 5.775874 4.967176 3.427937 2.370163 5.949696 3.343823 3.796955 4.892232 5.945282 8.554846 7.665540 9.076379 3.061642 7.790510 9.176614 0.000000 4.885101 6.211516 6.440525 6.246197 6.973027 4.224209 7.272155 5.279807 5.788744 7.762566 7.897623 7.237761 2.788857 6.120348 6.855656 2.765933 2.160637 1.083595 3.394606 2.138783 3.868123 3.394107 6.792228 6.851451 4.511854 4.913862 7.674996 4.549457 5.998816 5.947942 5.476993 8.466601 8.688161 7.993879 2.188685 6.114202 7.362956 3.825330 0.000000 5.965603 7.230288 7.975662 8.534705 9.494814 4.991680 8.453503 5.704793 8.467621 9.882757 9.409706 10.273320 3.998239 9.326190 10.202722 2.666331 2.152446 3.391763 1.085404 3.861632 2.147137 3.394001 7.944125 7.245101 5.690514 4.707665 8.283418 4.925185 5.659144 6.653815 7.898813 10.723524 9.926021 11.082126 4.657501 9.489625 10.964053 2.350535 4.295772 0.000000 7.247174 8.620980 8.889989 8.625154 9.272504 6.597590 9.713065 7.423075 8.053724 10.081440 10.284147 9.362151 5.111821 8.178871 8.854299 4.671409 3.410124 2.143985 3.860713 1.084502 3.392307 2.153626 9.144786 9.237361 6.926379 7.159923 10.099396 6.529186 8.091302 8.027939 7.724345 10.701334 11.042874 10.034530 4.622599 7.984135 9.167887 5.555547 2.454016 4.946108 0.000000 8.028113 9.394334 10.068853 10.412506 11.300083 7.125145 10.636783 7.745770 10.161306 11.799694 11.495099 11.873168 5.870802 10.797887 11.647277 4.624789 3.415034 3.869071 2.148575 3.394260 1.084386 2.152395 10.043272 9.546291 7.756002 7.032580 10.580221 6.811150 7.858260 8.578786 9.605683 12.569896 12.049548 12.639502 6.195650 10.797957 12.255559 4.677349 4.952487 2.466995 4.292958 0.000000 8.551945 9.977265 10.458469 10.462172 11.219852 7.764464 11.176411 8.454455 10.002480 11.897034 11.878388 11.501295 6.300585 10.331737 11.091501 5.374238 3.904446 3.400780 3.398104 2.156915 2.154492 1.084039 10.554453 10.385036 8.257366 8.015120 11.357053 7.466018 8.871348 9.158900 9.545026 12.573846 12.541255 12.205073 6.193581 10.178472 11.502602 5.891387 4.286339 4.290888 2.484049 2.485294 0.000000 C21H21N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.23139999999984 AuxInfo=1/0/N:2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nN0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4346,-1.3932,1.1092;-1.7916,-1.9353,.9799;-2.6724,-1.1704,.0152;-2.9977,.2065,.2391;-3.8604,.876,-.6891;.2996,-1.3938,-.1599;-3.1919,-1.8136,-1.0878;.3006,-2.0717,2.1696;-2.5069,.9424,1.3521;-4.3661,.1663,-1.81;-4.0393,-1.1514,-2.0052;-4.1957,2.2376,-.4668;1.5066,-.5054,-.1038;-2.856,2.2595,1.54;-3.7078,2.9166,.6232;2.7528,-.9038,-.3819;3.975,-.0861,-.3707;3.9647,1.3107,-.2119;5.2185,-.7197,-.523;5.1499,2.0361,-.1935;6.4073,.006,-.5054;6.379,1.3886,-.3385;-2.2446,-1.9104,1.9776;-1.77,-2.9976,.6745;-.3791,-1.0135,-.9301;.5878,-2.4182,-.4642;-2.9427,-2.856,-1.2582;1.2932,-1.631,2.2742;.4253,-3.1537,1.9741;-.2282,-1.9559,3.1193;-1.8242,.4609,2.0382;-5.0161,.6837,-2.5079;-4.4262,-1.6916,-2.8619;-4.8493,2.7348,-1.1762;1.2992,.5201,.1906;-2.47,2.8023,2.3958;-3.9721,3.9561,.782;2.905,-1.9514,-.6379;3.0221,1.8357,-.1113;5.2504,-1.7968,-.6533;5.117,3.1132,-.0714;7.3544,-.5089,-.6232;7.3013,1.9581,-.3263; 0.5069631 0.1189899 0.1096476 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= 610 RedAO= T EigKep= 1.06D-06 NBF= 610 NBsUse= 605 1.00D-06 EigRej= 8.95D-07 NBFU= 605 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= 628 628 628 628 628 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -867.877729734446 -867.877729734 1 8.638451669683e+02 -5.183949890559e+03 1.866798371319e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323809790 LenY= 11323409734 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= 43. Will process 44 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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. 13361 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 129 IRICut= 322 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= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 73.00% of shell-pairs survive, threshold= 0.20 IRatSp=73. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 4.07D-14 1.00D-09 XBig12= 3.92D+02 8.41D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 4.07D-14 1.00D-09 XBig12= 7.32D+01 1.28D+00. 129 vectors produced by pass 2 Test12= 4.07D-14 1.00D-09 XBig12= 7.63D-01 9.18D-02. 129 vectors produced by pass 3 Test12= 4.07D-14 1.00D-09 XBig12= 2.89D-03 4.23D-03. 129 vectors produced by pass 4 Test12= 4.07D-14 1.00D-09 XBig12= 5.85D-06 1.60D-04. 119 vectors produced by pass 5 Test12= 4.07D-14 1.00D-09 XBig12= 7.91D-09 4.84D-06. 35 vectors produced by pass 6 Test12= 4.07D-14 1.00D-09 XBig12= 9.79D-12 2.21D-07. 3 vectors produced by pass 7 Test12= 4.07D-14 1.00D-09 XBig12= 1.19D-14 9.04D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 802 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 268.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 321.405 -2.920 279.782 21.240 22.068 205.195 432.949 -13.172 474.252 42.716 55.328 345.091 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT38959.500S 2022-11-25T17:26:51.000 -14.31121 -10.20318 -10.19776 -10.18821 -10.18784 -10.18778 -10.18757 -10.18711 -10.17927 -10.17868 -10.17822 -10.17816 -10.17810 -10.17792 -10.17749 -10.17718 -10.17707 -10.17680 -10.17647 -10.17639 -10.17440 -10.17343 -0.93233 -0.87950 -0.86462 -0.82887 -0.80405 -0.78732 -0.75373 -0.75051 -0.74622 -0.73687 -0.69952 -0.69185 -0.63308 -0.62445 -0.61981 -0.61158 -0.59619 -0.57533 -0.55675 -0.52375 -0.52001 -0.51272 -0.50135 -0.48478 -0.47756 -0.47402 -0.46110 -0.45686 -0.44550 -0.43647 -0.43096 -0.42546 -0.42401 -0.41022 -0.40810 -0.39821 -0.39749 -0.38862 -0.38109 -0.37712 -0.37539 -0.36819 -0.36554 -0.34637 -0.34331 -0.34201 -0.33344 -0.33144 -0.30296 -0.28718 -0.25972 -0.25220 -0.23010 -0.22729 -0.21959 -0.05267 -0.04333 -0.02319 -0.01633 -0.00083 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.238961 -0.522508 0.404258 0.039070 0.291379 -0.584694 0.212344 -0.361670 -0.465075 0.015974 -0.609411 0.364791 -0.187287 -0.555614 -0.354374 -0.054017 0.847441 -0.510882 -0.125583 -0.371339 -0.242264 -0.184609 0.146638 0.113040 0.204721 0.118971 0.107941 0.163232 0.119736 0.132017 0.151952 0.118259 0.125672 0.117004 0.124042 0.121336 0.124481 0.112571 0.123540 0.116455 0.124074 0.124620 0.124812 -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 N C C C C C C C C C C C C C C C C C C C C C 0.238961 -0.262831 0.404258 0.039070 0.291379 -0.261003 0.320285 0.053314 -0.313123 0.134232 -0.483739 0.481794 -0.063245 -0.434278 -0.229893 0.058554 0.847441 -0.387342 -0.009129 -0.247264 -0.117645 -0.059797 0.00000 9.67048599e-03 -1.81585933e-01 1.13554892e-02 3.21405081e+02 -2.91988999e+00 2.79781719e+02 2.12397040e+01 2.20683503e+01 2.05194607e+02 -4.2994 -0.6301 -0.0006 -0.0004 0.0005 1.4719 14.6133 15.9813 27.0234 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.6057 15.9700 27.0214 52.8937 65.3389 82.3745 95.9930 128.1224 158.8386 175.7532 223.5024 242.0227 246.0226 288.7622 313.0380 326.0728 353.1767 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oldchk=/home/apulgar/almacen/pesticidas/G2-G4/naftifine/gaussian/gas/CONF64/opt #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 naftifine CONF64 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 43 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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AuxInfo=1/0/N:2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nN0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4346,-1.3932,1.1092;-1.7916,-1.9353,.9799;-2.6724,-1.1704,.0152;-2.9977,.2065,.2391;-3.8604,.876,-.6891;.2996,-1.3938,-.1599;-3.1919,-1.8136,-1.0878;.3006,-2.0717,2.1696;-2.5069,.9424,1.3521;-4.3661,.1663,-1.81;-4.0393,-1.1514,-2.0052;-4.1957,2.2376,-.4668;1.5066,-.5054,-.1038;-2.856,2.2595,1.54;-3.7078,2.9166,.6232;2.7528,-.9038,-.3819;3.975,-.0861,-.3707;3.9647,1.3107,-.2119;5.2185,-.7197,-.523;5.1499,2.0361,-.1935;6.4073,.006,-.5054;6.379,1.3886,-.3385;-2.2446,-1.9104,1.9776;-1.77,-2.9976,.6745;-.3791,-1.0135,-.9301;.5878,-2.4182,-.4642;-2.9427,-2.856,-1.2582;1.2932,-1.631,2.2742;.4253,-3.1537,1.9741;-.2282,-1.9559,3.1193;-1.8242,.4609,2.0382;-5.0161,.6837,-2.5079;-4.4262,-1.6916,-2.8619;-4.8493,2.7348,-1.1762;1.2992,.5201,.1906;-2.47,2.8023,2.3958;-3.9721,3.9561,.782;2.905,-1.9514,-.6379;3.0221,1.8357,-.1113;5.2504,-1.7968,-.6533;5.117,3.1132,-.0714;7.3544,-.5089,-.6232;7.3013,1.9581,-.3263; 0.5069631 0.1189899 0.1096476 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= 610 RedAO= T EigKep= 1.06D-06 NBF= 610 NBsUse= 605 1.00D-06 EigRej= 8.95D-07 NBFU= 605 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= 628 628 628 628 628 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -867.877729734475 -867.877729734406 0.000000000069 -867.877729734 2 8.638451664854e+02 -5.183949887282e+03 1.866798368525e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323809790 LenY= 11323409734 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. 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1.52753 1.54056 1.55108 1.55697 1.56086 1.56576 1.56749 1.56941 1.57389 1.57686 1.59055 1.59177 1.60690 1.61894 1.62258 1.62584 1.63842 1.64277 1.65339 1.65688 1.66110 1.66587 1.67369 1.69244 1.70151 1.71007 1.72122 1.72211 1.73028 1.73726 1.74706 1.74799 1.75466 1.76391 1.77011 1.77552 1.78227 1.78298 1.79593 1.80467 1.80673 1.82749 1.83708 1.84220 1.85339 1.86198 1.88281 1.88899 1.89526 1.90391 1.90818 1.91498 1.91792 1.92407 1.93247 1.93924 1.94313 1.94514 1.95154 1.95712 1.96325 1.97113 1.97720 1.98043 1.99452 2.00021 2.00667 2.01857 2.02474 2.03515 2.04905 2.06462 2.07426 2.08181 2.09199 2.09732 2.10644 2.12261 2.12981 2.15039 2.15904 2.17382 2.18863 2.19792 2.19885 2.21120 2.22064 2.23933 2.25226 2.27038 2.28430 2.30087 2.31599 2.34504 2.36015 2.36510 2.37420 2.38366 2.39345 2.40161 2.40859 2.41027 2.41536 2.43950 2.44507 2.44712 2.45680 2.47465 2.47963 2.50410 2.52822 2.53951 2.54732 2.55690 2.57360 2.60885 2.62178 2.63206 2.65158 2.65310 2.65889 2.66858 2.67230 2.68161 2.68727 2.69230 2.69543 2.70340 2.70842 2.71293 2.71675 2.71861 2.72401 2.73808 2.74187 2.75236 2.75610 2.76304 2.76584 2.76742 2.77203 2.78051 2.78843 2.79289 2.80139 2.80846 2.81174 2.82356 2.82832 2.83195 2.85080 2.86134 2.86296 2.86933 2.88166 2.89599 2.90771 2.91096 2.92067 2.92985 2.93768 2.94608 2.95691 2.96751 2.98448 2.99683 3.00465 3.04066 3.04788 3.08046 3.08497 3.10560 3.12209 3.12349 3.18020 3.19487 3.21462 3.22976 3.28191 3.28880 3.33195 3.35438 3.35840 3.38092 3.39523 3.40115 3.41968 3.49073 3.50052 3.52442 3.53117 3.55405 3.57515 3.58005 3.59734 3.60690 3.62094 3.64582 3.68802 3.69622 3.72949 3.77040 3.80264 3.83165 3.84612 3.87755 3.92682 4.00290 4.03772 4.03935 4.04637 4.06292 4.12525 4.14972 4.16612 4.18578 4.23236 4.29434 4.34369 4.43626 4.54575 4.83405 4.84471 4.84533 4.87987 4.88948 23.57167 23.59356 23.79815 23.81440 23.88997 23.91493 23.92402 23.95120 23.95605 23.96049 23.97090 23.98023 24.00723 24.06302 24.10185 24.11881 24.12985 24.18991 24.19257 24.19957 24.25759 35.54665 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.238961 -0.522508 0.404258 0.039070 0.291379 -0.584694 0.212344 -0.361670 -0.465075 0.015973 -0.609411 0.364791 -0.187287 -0.555614 -0.354374 -0.054016 0.847441 -0.510882 -0.125583 -0.371339 -0.242265 -0.184609 0.146638 0.113040 0.204721 0.118971 0.107941 0.163232 0.119735 0.132017 0.151952 0.118259 0.125672 0.117004 0.124042 0.121336 0.124481 0.112571 0.123540 0.116455 0.124074 0.124620 0.124812 -0.00000 0.0246 -0.4615 0.0289 0.4631 -128.8831 -121.1047 -132.1702 -1.8954 4.3415 2.0203 -1.4971 6.2813 -4.7842 -1.8954 4.3415 2.0203 76.7361 11.9743 11.9229 0.0527 16.3303 -38.3156 -34.6622 -6.7866 2.5752 4.1082 -10506.8401 -2008.3130 -1060.0681 -45.2126 116.0721 -20.9985 41.3929 61.4786 4.5036 -1991.6490 -2064.5070 -517.1932 7.1143 4.9857 -7.6842 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE APULGAR 2022-11-25T00:00:00.000 0 Wavefunction naftifine CONF64 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-867.8777297 RMSD=4.685e-09 Dipole=-0.1026725,-0.1469429,-0.03259 Quadrupole=-3.8188271,3.6411868,0.1776403,3.0653502,3.024898,0.1667773 PG=C01 [X(C21H21N1)] 0 -1.6390147728 -0.7582674258 0.4303579764 0 -2.7773099616 -0.3493125669 -0.3998115446 0 -2.4464201181 0.7226445709 -1.4161451311 0 -1.9862634442 2.0161790056 -1.0076558286 0 -1.715703821 3.0050858611 -2.0091046931 0 -0.5314606858 -1.3083767034 -0.3572262665 0 -2.6117732124 0.4606816872 -2.7593491187 0 -2.0635888469 -1.6652767107 1.4897203772 0 -1.7918915233 2.3689886014 0.3557460649 0 -1.9011634725 2.6813620807 -3.3789511183 0 -2.3406963108 1.4351972361 -3.746732982 0 -1.2702030828 4.2928218168 -1.6101696957 0 0.7414110114 -1.3592908807 0.4341909776 0 -1.36378183 3.6279381016 0.7074996675 0 -1.0987807009 4.6013090731 -0.2825944829 0 1.4715235018 -2.4640354518 0.6226248025 0 2.7362846457 -2.5828695345 1.3635092583 0 3.4470411942 -1.4740574889 1.854974818 0 3.2686781846 -3.8602754251 1.5995116375 0 4.6312865632 -1.6414714975 2.5626845966 0 4.4558428499 -4.0297574734 2.3081026069 0 5.1426920943 -2.9202245535 2.79532931 0 -3.5523126159 0.0251955738 0.278576561 0 -3.217927184 -1.2149052266 -0.927919875 0 -0.3824277885 -0.6477052074 -1.2172698897 0 -0.7755788108 -2.30969643 -0.7608999286 0 -2.9576938988 -0.5204779485 -3.0681602991 0 -1.2107705067 -1.9290859041 2.1169707115 0 -2.5016991008 -2.602007372 1.0959213405 0 -2.8132001034 -1.17631119 2.1174538133 0 -1.9546343818 1.6204701315 1.1186253415 0 -1.6906559309 3.4367129124 -4.1289463193 0 -2.481379865 1.1897897664 -4.7933416656 0 -1.0679590479 5.0337253959 -2.3768544604 0 1.0442601728 -0.4079978893 0.8640042326 0 -1.2218177289 3.8758760827 1.7536319476 0 -0.7586898111 5.5887143338 0.0090155829 0 1.1009262539 -3.3955369322 0.1968849022 0 3.0762697757 -0.4719601808 1.6746758736 0 2.7402320187 -4.7307812985 1.2239250866 0 5.1631413604 -0.7709586114 2.9307648767 0 4.8438229455 -5.0280110894 2.4779687176 0 6.0681740737 -3.0468048246 3.345421047 Gaussian 16 25-Nov-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 123 C1[X(C21H21N)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.23139999999984 AuxInfo=1/0/N:2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nN0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.639,-.7583,.4304;-2.7773,-.3493,-.3998;-2.4464,.7226,-1.4161;-1.9863,2.0162,-1.0077;-1.7157,3.0051,-2.0091;-.5315,-1.3084,-.3572;-2.6118,.4607,-2.7593;-2.0636,-1.6653,1.4897;-1.7919,2.369,.3557;-1.9012,2.6814,-3.379;-2.3407,1.4352,-3.7467;-1.2702,4.2928,-1.6102;.7414,-1.3593,.4342;-1.3638,3.6279,.7075;-1.0988,4.6013,-.2826;1.4715,-2.464,.6226;2.7363,-2.5829,1.3635;3.447,-1.4741,1.855;3.2687,-3.8603,1.5995;4.6313,-1.6415,2.5627;4.4558,-4.0298,2.3081;5.1427,-2.9202,2.7953;-3.5523,.0252,.2786;-3.2179,-1.2149,-.9279;-.3824,-.6477,-1.2173;-.7756,-2.3097,-.7609;-2.9577,-.5205,-3.0682;-1.2108,-1.9291,2.117;-2.5017,-2.602,1.0959;-2.8132,-1.1763,2.1175;-1.9546,1.6205,1.1186;-1.6907,3.4367,-4.1289;-2.4814,1.1898,-4.7933;-1.068,5.0337,-2.3769;1.0443,-.408,.864;-1.2218,3.8759,1.7536;-.7587,5.5887,.009;1.1009,-3.3955,.1969;3.0763,-.472,1.6747;2.7402,-4.7308,1.2239;5.1631,-.771,2.9308;4.8438,-5.028,2.478;6.0682,-3.0468,3.3454; oldchk=/home/apulgar/almacen/pesticidas/G2-G4/naftifine/gaussian/gas/CONF64/opt #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 naftifine CONF64 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 43 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 632 A 610 A 610 960 632 77 77 1585.4676231136 43 43 43 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 -0.0390005764 0.000000 1.467018 0.000000 2.500915 1.513775 0.000000 3.144204 2.567251 1.432424 0.000000 4.485497 3.868956 2.468823 1.433192 0.000000 1.466146 2.442428 2.985536 3.686757 4.768343 0.000000 3.550539 2.500182 1.378464 2.424719 2.799964 3.636958 0.000000 1.457799 2.410703 3.780580 4.449268 5.845946 2.426109 4.782760 0.000000 3.131879 2.988491 2.505684 1.421661 2.450090 3.952218 3.744016 4.199406 0.000000 5.139125 4.339112 2.826037 2.464295 1.419743 5.188923 2.412529 6.528676 3.749331 0.000000 4.769878 3.817982 2.439375 2.822358 2.423740 4.721153 1.413538 6.091812 4.243052 1.371634 0.000000 5.460154 5.028494 3.763947 2.461477 1.419818 5.786971 4.219683 6.762967 2.799664 2.474571 3.725168 0.000000 2.455132 3.754599 4.233257 4.573065 5.572692 1.499712 4.975424 3.012606 4.508197 6.152246 5.898192 6.338168 0.000000 4.403562 4.363797 3.758019 2.434545 2.809223 5.117969 4.858810 5.396269 1.375486 4.228932 5.059907 2.412969 5.420239 0.000000 5.433711 5.228753 4.259707 2.827762 2.430918 5.937323 5.056506 6.583468 2.423043 3.730608 4.854572 1.373683 6.279239 1.413493 0.000000 3.552754 4.854896 5.446264 5.889518 6.855341 2.511494 6.055166 3.726512 5.837741 7.339124 6.987727 7.626110 1.337547 6.719993 7.572647 0.000000 4.831479 6.204660 6.746357 7.005436 7.900631 3.906843 7.406949 4.888424 6.785342 8.468116 8.248344 8.495284 2.517995 7.470945 8.308418 1.470596 0.000000 5.330089 6.715032 7.089331 7.063795 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10.385036 8.257366 8.015120 11.357053 7.466018 8.871348 9.158900 9.545026 12.573846 12.541255 12.205073 6.193581 10.178472 11.502602 5.891387 4.286339 4.290888 2.484049 2.485294 0.000000 C21H21N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.23139999999984 AuxInfo=1/0/N:2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nN0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4346,-1.3932,1.1092;-1.7916,-1.9353,.9799;-2.6724,-1.1704,.0152;-2.9977,.2065,.2391;-3.8604,.876,-.6891;.2996,-1.3938,-.1599;-3.1919,-1.8136,-1.0878;.3006,-2.0717,2.1696;-2.5069,.9424,1.3521;-4.3661,.1663,-1.81;-4.0393,-1.1514,-2.0052;-4.1957,2.2376,-.4668;1.5066,-.5054,-.1038;-2.856,2.2595,1.54;-3.7078,2.9166,.6232;2.7528,-.9038,-.3819;3.975,-.0861,-.3707;3.9647,1.3107,-.2119;5.2185,-.7197,-.523;5.1499,2.0361,-.1935;6.4073,.006,-.5054;6.379,1.3886,-.3385;-2.2446,-1.9104,1.9776;-1.77,-2.9976,.6745;-.3791,-1.0135,-.9301;.5878,-2.4182,-.4642;-2.9427,-2.856,-1.2582;1.2932,-1.631,2.2742;.4253,-3.1537,1.9741;-.2282,-1.9559,3.1193;-1.8242,.4609,2.0382;-5.0161,.6837,-2.5079;-4.4262,-1.6916,-2.8619;-4.8493,2.7348,-1.1762;1.2992,.5201,.1906;-2.47,2.8023,2.3958;-3.9721,3.9561,.782;2.905,-1.9514,-.6379;3.0221,1.8357,-.1113;5.2504,-1.7968,-.6533;5.117,3.1132,-.0714;7.3544,-.5089,-.6232;7.3013,1.9581,-.3263; 0.5069631 0.1189899 0.1096476 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= 610 RedAO= T EigKep= 1.06D-06 NBF= 610 NBsUse= 605 1.00D-06 EigRej= 8.95D-07 NBFU= 605 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= 628 628 628 628 628 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -867.877729734480 -867.877729734 1 8.638451659019e+02 -5.183949892754e+03 1.866798374580e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323809790 LenY= 11323409734 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 3.9346 315.11 0.0349 0.000 76 78 0.45699 77 78 0.53007 -867.733136508 2 Singlet-A 4.2057 294.80 0.1155 0.000 76 78 0.42241 76 79 -0.25866 77 78 -0.36792 77 79 -0.32443 3 Singlet-A 4.2187 293.89 0.0269 0.000 76 78 0.31395 76 79 0.34982 77 78 -0.26299 77 79 0.44285 4 Singlet-A 4.3802 283.06 0.0057 0.000 74 78 0.44382 74 79 -0.10254 75 80 0.17478 76 79 -0.15437 76 80 0.11482 77 79 0.10873 77 80 -0.44085 5 Singlet-A 4.4123 281.00 0.0117 0.000 75 78 0.65980 76 79 0.19687 77 79 -0.10271 6 Singlet-A 4.5012 275.45 0.0630 0.000 74 78 0.14648 75 78 -0.16720 75 79 0.18015 76 79 0.46574 77 79 -0.40064 77 80 -0.13738 7 Singlet-A 4.7029 263.64 0.1405 0.000 73 78 -0.13099 73 79 -0.26715 75 79 0.47621 75 81 0.30685 76 81 -0.13449 77 81 0.22236 8 Singlet-A 4.8259 256.91 0.0591 0.000 73 79 -0.12302 74 78 0.10486 75 79 -0.14437 75 80 0.15663 76 80 0.54457 77 80 0.31902 9 Singlet-A 4.8565 255.30 0.2433 0.000 73 78 0.15276 73 79 0.29436 75 79 0.43970 75 81 -0.22344 76 79 -0.11837 76 80 0.23026 77 81 -0.19213 10 Singlet-A 5.1599 240.28 0.0182 0.000 74 78 0.10434 75 80 0.57009 76 80 -0.30762 77 80 0.24507 PT16182.200S 2022-11-25T18:01:30.000 -14.31121 -10.20318 -10.19776 -10.18821 -10.18784 -10.18778 -10.18757 -10.18711 -10.17927 -10.17868 -10.17823 -10.17816 -10.17810 -10.17792 -10.17749 -10.17718 -10.17707 -10.17680 -10.17647 -10.17639 -10.17440 -10.17343 -0.93233 -0.87950 -0.86462 -0.82887 -0.80405 -0.78732 -0.75373 -0.75051 -0.74622 -0.73687 -0.69952 -0.69185 -0.63308 -0.62445 -0.61981 -0.61158 -0.59619 -0.57533 -0.55675 -0.52375 -0.52001 -0.51272 -0.50135 -0.48478 -0.47756 -0.47402 -0.46110 -0.45686 -0.44550 -0.43647 -0.43096 -0.42546 -0.42401 -0.41022 -0.40810 -0.39821 -0.39749 -0.38862 -0.38109 -0.37712 -0.37539 -0.36819 -0.36554 -0.34637 -0.34331 -0.34201 -0.33344 -0.33144 -0.30296 -0.28718 -0.25972 -0.25220 -0.23010 -0.22729 -0.21959 -0.05267 -0.04333 -0.02319 -0.01633 -0.00083 0.00563 0.00729 0.01056 0.01145 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1.30267 1.31554 1.33879 1.35119 1.35257 1.38269 1.38384 1.40348 1.44474 1.46096 1.46442 1.46886 1.47803 1.48573 1.48893 1.49826 1.50531 1.50862 1.51092 1.51756 1.52279 1.52753 1.54056 1.55108 1.55697 1.56086 1.56576 1.56749 1.56941 1.57389 1.57686 1.59055 1.59177 1.60690 1.61894 1.62258 1.62584 1.63842 1.64277 1.65339 1.65688 1.66110 1.66587 1.67369 1.69244 1.70151 1.71007 1.72122 1.72211 1.73028 1.73726 1.74706 1.74799 1.75466 1.76391 1.77011 1.77552 1.78227 1.78298 1.79593 1.80467 1.80673 1.82749 1.83708 1.84220 1.85339 1.86198 1.88281 1.88899 1.89526 1.90391 1.90818 1.91498 1.91792 1.92407 1.93247 1.93924 1.94313 1.94514 1.95154 1.95712 1.96325 1.97113 1.97720 1.98043 1.99452 2.00021 2.00667 2.01857 2.02474 2.03515 2.04905 2.06462 2.07426 2.08181 2.09199 2.09732 2.10644 2.12261 2.12981 2.15039 2.15904 2.17382 2.18863 2.19792 2.19885 2.21120 2.22064 2.23933 2.25226 2.27038 2.28430 2.30087 2.31599 2.34504 2.36015 2.36510 2.37420 2.38366 2.39345 2.40161 2.40859 2.41027 2.41536 2.43950 2.44507 2.44712 2.45680 2.47465 2.47963 2.50410 2.52822 2.53951 2.54732 2.55690 2.57360 2.60885 2.62178 2.63206 2.65158 2.65310 2.65889 2.66858 2.67230 2.68161 2.68727 2.69230 2.69543 2.70340 2.70842 2.71293 2.71675 2.71861 2.72401 2.73808 2.74187 2.75236 2.75610 2.76304 2.76584 2.76742 2.77203 2.78051 2.78843 2.79289 2.80139 2.80846 2.81174 2.82356 2.82832 2.83195 2.85080 2.86134 2.86296 2.86933 2.88166 2.89599 2.90771 2.91096 2.92067 2.92985 2.93768 2.94608 2.95691 2.96751 2.98448 2.99683 3.00465 3.04066 3.04788 3.08046 3.08497 3.10560 3.12209 3.12349 3.18020 3.19487 3.21462 3.22976 3.28191 3.28880 3.33195 3.35438 3.35840 3.38092 3.39523 3.40115 3.41968 3.49073 3.50052 3.52442 3.53117 3.55405 3.57515 3.58005 3.59734 3.60690 3.62094 3.64582 3.68802 3.69622 3.72949 3.77040 3.80264 3.83165 3.84612 3.87755 3.92682 4.00290 4.03772 4.03935 4.04637 4.06292 4.12525 4.14972 4.16612 4.18578 4.23236 4.29434 4.34369 4.43626 4.54575 4.83405 4.84471 4.84533 4.87987 4.88948 23.57167 23.59356 23.79815 23.81440 23.88997 23.91493 23.92402 23.95120 23.95605 23.96049 23.97090 23.98023 24.00723 24.06302 24.10185 24.11881 24.12985 24.18991 24.19257 24.19957 24.25759 35.54665 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.238961 -0.522508 0.404259 0.039070 0.291379 -0.584694 0.212344 -0.361670 -0.465075 0.015973 -0.609411 0.364791 -0.187288 -0.555614 -0.354374 -0.054016 0.847441 -0.510881 -0.125583 -0.371339 -0.242265 -0.184609 0.146638 0.113040 0.204721 0.118971 0.107941 0.163232 0.119735 0.132017 0.151952 0.118259 0.125672 0.117004 0.124042 0.121336 0.124481 0.112571 0.123540 0.116455 0.124074 0.124620 0.124812 -0.00000 0.0246 -0.4615 0.0289 0.4631 -128.8832 -121.1047 -132.1702 -1.8954 4.3415 2.0203 -1.4971 6.2813 -4.7842 -1.8954 4.3415 2.0203 76.7360 11.9742 11.9229 0.0527 16.3303 -38.3156 -34.6622 -6.7866 2.5752 4.1082 -10506.8427 -2008.3131 -1060.0681 -45.2126 116.0721 -20.9985 41.3929 61.4786 4.5036 -1991.6491 -2064.5071 -517.1932 7.1143 4.9857 -7.6842 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE APULGAR 2022-11-25T00:00:00.000 0 Electronic spectrum naftifine CONF64 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-867.8777297 RMSD=7.858e-09 PG=C01 [X(C21H21N1)] 0 -1.6390147728 -0.7582674258 0.4303579764 0 -2.7773099616 -0.3493125669 -0.3998115446 0 -2.4464201181 0.7226445709 -1.4161451311 0 -1.9862634442 2.0161790056 -1.0076558286 0 -1.715703821 3.0050858611 -2.0091046931 0 -0.5314606858 -1.3083767034 -0.3572262665 0 -2.6117732124 0.4606816872 -2.7593491187 0 -2.0635888469 -1.6652767107 1.4897203772 0 -1.7918915233 2.3689886014 0.3557460649 0 -1.9011634725 2.6813620807 -3.3789511183 0 -2.3406963108 1.4351972361 -3.746732982 0 -1.2702030828 4.2928218168 -1.6101696957 0 0.7414110114 -1.3592908807 0.4341909776 0 -1.36378183 3.6279381016 0.7074996675 0 -1.0987807009 4.6013090731 -0.2825944829 0 1.4715235018 -2.4640354518 0.6226248025 0 2.7362846457 -2.5828695345 1.3635092583 0 3.4470411942 -1.4740574889 1.854974818 0 3.2686781846 -3.8602754251 1.5995116375 0 4.6312865632 -1.6414714975 2.5626845966 0 4.4558428499 -4.0297574734 2.3081026069 0 5.1426920943 -2.9202245535 2.79532931 0 -3.5523126159 0.0251955738 0.278576561 0 -3.217927184 -1.2149052266 -0.927919875 0 -0.3824277885 -0.6477052074 -1.2172698897 0 -0.7755788108 -2.30969643 -0.7608999286 0 -2.9576938988 -0.5204779485 -3.0681602991 0 -1.2107705067 -1.9290859041 2.1169707115 0 -2.5016991008 -2.602007372 1.0959213405 0 -2.8132001034 -1.17631119 2.1174538133 0 -1.9546343818 1.6204701315 1.1186253415 0 -1.6906559309 3.4367129124 -4.1289463193 0 -2.481379865 1.1897897664 -4.7933416656 0 -1.0679590479 5.0337253959 -2.3768544604 0 1.0442601728 -0.4079978893 0.8640042326 0 -1.2218177289 3.8758760827 1.7536319476 0 -0.7586898111 5.5887143338 0.0090155829 0 1.1009262539 -3.3955369322 0.1968849022 0 3.0762697757 -0.4719601808 1.6746758736 0 2.7402320187 -4.7307812985 1.2239250866 0 5.1631413604 -0.7709586114 2.9307648767 0 4.8438229455 -5.0280110894 2.4779687176 0 6.0681740737 -3.0468048246 3.345421047 Gaussian 16 25-Nov-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 123 C1[X(C21H21N)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.23139999999984 AuxInfo=1/0/N:2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nN0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.639,-.7583,.4304;-2.7773,-.3493,-.3998;-2.4464,.7226,-1.4161;-1.9863,2.0162,-1.0077;-1.7157,3.0051,-2.0091;-.5315,-1.3084,-.3572;-2.6118,.4607,-2.7593;-2.0636,-1.6653,1.4897;-1.7919,2.369,.3557;-1.9012,2.6814,-3.379;-2.3407,1.4352,-3.7467;-1.2702,4.2928,-1.6102;.7414,-1.3593,.4342;-1.3638,3.6279,.7075;-1.0988,4.6013,-.2826;1.4715,-2.464,.6226;2.7363,-2.5829,1.3635;3.447,-1.4741,1.855;3.2687,-3.8603,1.5995;4.6313,-1.6415,2.5627;4.4558,-4.0298,2.3081;5.1427,-2.9202,2.7953;-3.5523,.0252,.2786;-3.2179,-1.2149,-.9279;-.3824,-.6477,-1.2173;-.7756,-2.3097,-.7609;-2.9577,-.5205,-3.0682;-1.2108,-1.9291,2.117;-2.5017,-2.602,1.0959;-2.8132,-1.1763,2.1175;-1.9546,1.6205,1.1186;-1.6907,3.4367,-4.1289;-2.4814,1.1898,-4.7933;-1.068,5.0337,-2.3769;1.0443,-.408,.864;-1.2218,3.8759,1.7536;-.7587,5.5887,.009;1.1009,-3.3955,.1969;3.0763,-.472,1.6747;2.7402,-4.7308,1.2239;5.1631,-.771,2.9308;4.8438,-5.028,2.478;6.0682,-3.0468,3.3454; oldchk=/home/apulgar/almacen/pesticidas/G2-G4/naftifine/gaussian/gas/CONF64/opt #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 naftifine CONF64 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 43 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1179 A 1047 A 1047 1507 1179 77 77 1585.4676231136 43 43 43 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 -0.0390005764 0.000000 1.467018 0.000000 2.500915 1.513775 0.000000 3.144204 2.567251 1.432424 0.000000 4.485497 3.868956 2.468823 1.433192 0.000000 1.466146 2.442428 2.985536 3.686757 4.768343 0.000000 3.550539 2.500182 1.378464 2.424719 2.799964 3.636958 0.000000 1.457799 2.410703 3.780580 4.449268 5.845946 2.426109 4.782760 0.000000 3.131879 2.988491 2.505684 1.421661 2.450090 3.952218 3.744016 4.199406 0.000000 5.139125 4.339112 2.826037 2.464295 1.419743 5.188923 2.412529 6.528676 3.749331 0.000000 4.769878 3.817982 2.439375 2.822358 2.423740 4.721153 1.413538 6.091812 4.243052 1.371634 0.000000 5.460154 5.028494 3.763947 2.461477 1.419818 5.786971 4.219683 6.762967 2.799664 2.474571 3.725168 0.000000 2.455132 3.754599 4.233257 4.573065 5.572692 1.499712 4.975424 3.012606 4.508197 6.152246 5.898192 6.338168 0.000000 4.403562 4.363797 3.758019 2.434545 2.809223 5.117969 4.858810 5.396269 1.375486 4.228932 5.059907 2.412969 5.420239 0.000000 5.433711 5.228753 4.259707 2.827762 2.430918 5.937323 5.056506 6.583468 2.423043 3.730608 4.854572 1.373683 6.279239 1.413493 0.000000 3.552754 4.854896 5.446264 5.889518 6.855341 2.511494 6.055166 3.726512 5.837741 7.339124 6.987727 7.626110 1.337547 6.719993 7.572647 0.000000 4.831479 6.204660 6.746357 7.005436 7.900631 3.906843 7.406949 4.888424 6.785342 8.468116 8.248344 8.495284 2.517995 7.470945 8.308418 1.470596 0.000000 5.330089 6.715032 7.089331 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AuxInfo=1/0/N:2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nN0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4346,-1.3932,1.1092;-1.7916,-1.9353,.9799;-2.6724,-1.1704,.0152;-2.9977,.2065,.2391;-3.8604,.876,-.6891;.2996,-1.3938,-.1599;-3.1919,-1.8136,-1.0878;.3006,-2.0717,2.1696;-2.5069,.9424,1.3521;-4.3661,.1663,-1.81;-4.0393,-1.1514,-2.0052;-4.1957,2.2376,-.4668;1.5066,-.5054,-.1038;-2.856,2.2595,1.54;-3.7078,2.9166,.6232;2.7528,-.9038,-.3819;3.975,-.0861,-.3707;3.9647,1.3107,-.2119;5.2185,-.7197,-.523;5.1499,2.0361,-.1935;6.4073,.006,-.5054;6.379,1.3886,-.3385;-2.2446,-1.9104,1.9776;-1.77,-2.9976,.6745;-.3791,-1.0135,-.9301;.5878,-2.4182,-.4642;-2.9427,-2.856,-1.2582;1.2932,-1.631,2.2742;.4253,-3.1537,1.9741;-.2282,-1.9559,3.1193;-1.8242,.4609,2.0382;-5.0161,.6837,-2.5079;-4.4262,-1.6916,-2.8619;-4.8493,2.7348,-1.1762;1.2992,.5201,.1906;-2.47,2.8023,2.3958;-3.9721,3.9561,.782;2.905,-1.9514,-.6379;3.0221,1.8357,-.1113;5.2504,-1.7968,-.6533;5.117,3.1132,-.0714;7.3544,-.5089,-.6232;7.3013,1.9581,-.3263; 0.5069631 0.1189899 0.1096476 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= 1047 RedAO= T EigKep= 1.00D-06 NBF= 1047 NBsUse= 1041 1.00D-06 EigRej= 7.08D-07 NBFU= 1041 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= 1164 1164 1164 1164 1164 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -867.883597383179 -867.937706749191 -0.054109366012 -867.937758115979 -0.000051366789 -867.937851109919 -0.000092993940 -867.937859155278 -0.000008045359 -867.937863003201 -0.000003847922 -867.937863080570 -0.000000077370 -867.937863100817 -0.000000020247 -867.937863103024 -0.000000002206 -867.937863103256 -0.000000000232 -867.937863103102 0.000000000154 -867.937863103 11 8.635714732306e+02 -5.183929479361e+03 1.866991520490e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11321820374 LenY= 11320429154 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. 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0.47468 0.47970 0.48114 0.48302 0.48501 0.48775 0.49293 0.49660 0.49750 0.50762 0.51106 0.51851 0.52006 0.52575 0.53131 0.53435 0.53525 0.54073 0.54409 0.54582 0.54730 0.55007 0.55469 0.55959 0.56101 0.56255 0.56733 0.56806 0.57245 0.57763 0.57836 0.58109 0.58401 0.58695 0.58839 0.59329 0.59715 0.60144 0.60360 0.60455 0.60938 0.61223 0.61531 0.61869 0.62006 0.62530 0.62771 0.62903 0.63268 0.63692 0.64083 0.64289 0.64546 0.64813 0.65117 0.65688 0.66193 0.66450 0.67035 0.67077 0.67575 0.68122 0.68490 0.68998 0.69395 0.69630 0.69871 0.70244 0.70824 0.71019 0.71688 0.72089 0.73074 0.73486 0.73933 0.74194 0.74547 0.74882 0.75308 0.75505 0.76222 0.76480 0.77030 0.77243 0.77292 0.77487 0.78775 0.79397 0.79713 0.80204 0.80416 0.80875 0.81268 0.82382 0.82930 0.83169 0.83420 0.83946 0.85064 0.85473 0.86213 0.86978 0.87290 0.87858 0.88549 0.89218 0.89822 0.89887 0.90855 0.91319 0.91880 0.92607 0.93014 0.93059 0.93258 0.93786 0.94476 0.95612 0.96138 0.97028 0.97958 0.98281 0.99633 1.00206 1.01019 1.01299 1.02116 1.02736 1.02810 1.03380 1.03949 1.04225 1.05048 1.05508 1.05979 1.06542 1.07061 1.07477 1.07919 1.08710 1.09326 1.09459 1.10168 1.10295 1.11260 1.11778 1.12166 1.12563 1.13058 1.13553 1.14579 1.14824 1.15171 1.15749 1.15952 1.16375 1.17024 1.17661 1.17870 1.18274 1.18664 1.18838 1.19125 1.19508 1.19825 1.20055 1.20505 1.20888 1.20986 1.21201 1.21636 1.21906 1.22395 1.22609 1.23207 1.23828 1.24221 1.24961 1.25115 1.25475 1.25978 1.26658 1.27050 1.27605 1.28218 1.28445 1.29094 1.29486 1.30082 1.30330 1.30469 1.30978 1.31371 1.31666 1.32483 1.32746 1.33142 1.33369 1.33811 1.33993 1.34416 1.35080 1.35283 1.35510 1.35996 1.36452 1.37583 1.37667 1.37900 1.38263 1.38675 1.38977 1.39418 1.39901 1.40678 1.41247 1.41722 1.42181 1.42770 1.43220 1.43458 1.44284 1.44325 1.45084 1.45351 1.45532 1.46587 1.46951 1.47342 1.47703 1.48180 1.48568 1.49125 1.49246 1.50193 1.50703 1.50980 1.51785 1.52184 1.52471 1.53047 1.53355 1.53789 1.54207 1.55566 1.56302 1.56540 1.56598 1.57491 1.58737 1.59781 1.60386 1.60551 1.61203 1.61562 1.62215 1.62716 1.63232 1.64065 1.64607 1.64808 1.66024 1.66498 1.66948 1.68154 1.68620 1.69287 1.69694 1.71339 1.72786 1.73908 1.75041 1.75486 1.76132 1.76663 1.78371 1.79034 1.80044 1.81377 1.82331 1.83472 1.84168 1.84898 1.85974 1.86742 1.87759 1.88379 1.89356 1.90833 1.91598 1.91734 1.92885 1.93182 1.94579 1.95725 1.96908 1.97676 1.98242 1.99354 1.99915 1.99999 2.01051 2.01384 2.02001 2.02303 2.03092 2.04893 2.05175 2.06198 2.06908 2.07130 2.07957 2.08764 2.09721 2.10298 2.10626 2.10976 2.12483 2.12904 2.14481 2.15816 2.16821 2.17359 2.17810 2.18750 2.19479 2.21007 2.21712 2.22397 2.23908 2.26063 2.27149 2.28161 2.30823 2.31782 2.32712 2.32905 2.35079 2.37080 2.37501 2.39045 2.40168 2.41569 2.41919 2.43189 2.43717 2.44530 2.46342 2.48207 2.48368 2.48541 2.48913 2.52264 2.53680 2.54566 2.55977 2.56188 2.57449 2.58663 2.60453 2.61642 2.62622 2.63823 2.65561 2.65849 2.66040 2.67372 2.68163 2.69813 2.70797 2.71606 2.72574 2.73026 2.74003 2.75020 2.75753 2.76485 2.77129 2.77830 2.79180 2.79323 2.79772 2.80702 2.80907 2.81282 2.82600 2.82939 2.83517 2.83747 2.83948 2.84775 2.86029 2.86376 2.87551 2.87833 2.88302 2.88978 2.89102 2.89407 2.89916 2.90245 2.90429 2.90588 2.91182 2.91482 2.91626 2.92644 2.93148 2.93700 2.94961 2.95915 2.96462 2.97208 2.98171 2.99237 2.99963 3.00625 3.01378 3.01983 3.02478 3.02926 3.03646 3.04759 3.05532 3.06265 3.06615 3.08051 3.08939 3.10226 3.10929 3.11263 3.12664 3.12954 3.13473 3.14526 3.15308 3.16052 3.16438 3.17733 3.18096 3.18638 3.19627 3.20574 3.21501 3.22373 3.23313 3.24528 3.25046 3.25562 3.26012 3.27043 3.28207 3.28613 3.29538 3.30569 3.30740 3.31248 3.31385 3.32037 3.32756 3.33136 3.33654 3.34729 3.35235 3.35932 3.36276 3.36538 3.36902 3.37581 3.38754 3.39175 3.40051 3.40315 3.40978 3.41569 3.41952 3.42716 3.43984 3.44753 3.45226 3.46242 3.47389 3.48626 3.49400 3.50115 3.51230 3.52349 3.52932 3.53771 3.54260 3.54513 3.55454 3.55892 3.56724 3.57179 3.58493 3.58986 3.59966 3.62073 3.62641 3.63195 3.63693 3.64546 3.65671 3.65988 3.66600 3.67263 3.68476 3.69548 3.70504 3.71365 3.73289 3.73927 3.74208 3.74604 3.76357 3.77287 3.78410 3.79426 3.79494 3.80220 3.81353 3.81467 3.81875 3.83623 3.84550 3.86465 3.88284 3.89821 3.89850 3.92472 3.93000 3.95541 3.96352 3.97824 3.99544 4.00891 4.02152 4.04991 4.05138 4.07413 4.08628 4.12116 4.13577 4.13859 4.15156 4.15641 4.16138 4.17774 4.17875 4.18486 4.19815 4.20425 4.21012 4.21875 4.22884 4.24231 4.25368 4.26363 4.26411 4.27788 4.28183 4.28514 4.29926 4.30395 4.31046 4.31832 4.32743 4.33799 4.34047 4.34707 4.35283 4.35886 4.36083 4.36605 4.36967 4.38800 4.40738 4.41265 4.41565 4.42388 4.43409 4.44243 4.44652 4.45162 4.45560 4.47163 4.47738 4.48098 4.48881 4.49260 4.50419 4.51668 4.51935 4.52878 4.53489 4.54586 4.55599 4.56137 4.56587 4.57119 4.57828 4.59622 4.61318 4.62047 4.62994 4.63383 4.64725 4.66145 4.67361 4.68730 4.69964 4.71285 4.72806 4.74397 4.74668 4.75726 4.76672 4.77185 4.78726 4.80437 4.81355 4.82403 4.82986 4.83841 4.84685 4.85819 4.89229 4.93160 4.94314 4.96297 5.00224 5.01342 5.01732 5.02069 5.03263 5.05742 5.09102 5.10509 5.15491 5.21709 5.22863 5.28507 5.29848 5.31606 5.33255 5.45198 5.46408 5.50170 5.63641 5.65360 5.65833 5.78242 5.80061 5.82512 5.83210 5.85317 5.86372 5.89607 5.90600 5.91255 5.92055 5.93282 5.94581 5.95679 5.96004 5.96407 6.00712 6.06186 6.11763 6.15735 6.16743 6.23129 6.31441 6.56292 6.60830 6.64825 7.08225 7.08478 7.08819 7.10308 7.12535 7.13165 7.13627 7.14938 7.15711 7.15785 7.16966 7.17233 7.19567 7.20595 7.22557 7.26270 7.28432 7.28785 7.29278 7.30271 7.30699 7.31183 7.31457 7.32966 7.33496 7.34643 7.36935 7.37977 7.38667 7.39853 7.40897 7.41793 7.42459 7.43591 7.44441 7.45240 7.46437 7.46701 7.47609 7.49161 7.50736 7.51500 7.53306 7.53568 7.53992 7.57039 7.57813 7.59503 7.61144 7.63457 7.63583 7.64344 7.65658 7.66443 7.69081 7.74035 7.77497 7.82837 7.85921 7.86559 7.86769 7.87438 7.88872 7.90617 7.91574 7.92489 7.94069 7.94345 7.96129 7.97252 7.98182 7.98585 7.99148 8.01068 8.02714 8.03455 8.04366 8.06319 8.10990 8.15396 8.16586 8.19985 8.21542 8.23773 8.24596 8.27902 8.28260 8.31328 8.32142 8.34310 8.34916 8.40893 8.45437 8.46883 8.48394 8.48738 8.49883 8.50215 8.53346 8.55332 8.73730 8.74683 9.33043 9.38627 9.43991 10.65095 10.67493 10.79320 11.33097 11.38274 23.95012 23.97267 24.35978 24.38487 24.40547 24.48074 24.55400 24.84423 24.93595 24.95092 25.00963 25.11496 25.28142 25.35062 25.41581 25.43787 25.46767 25.69580 25.73865 25.81948 25.82409 36.04816 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.502792 -0.161111 0.590497 0.044587 0.444418 -0.174661 -0.306088 -0.238867 -0.301208 -0.244544 -0.265775 -0.086327 -0.152696 -0.278878 -0.406550 -0.190815 0.984945 -0.396269 -0.126051 -0.397244 -0.417621 -0.286964 0.154923 0.108036 0.224648 0.111921 0.121073 0.172558 0.126445 0.136697 0.169282 0.126348 0.132855 0.124823 0.128961 0.129526 0.132183 0.119156 0.132955 0.123937 0.130965 0.131203 0.131517 -0.00000 0.0071 -0.4572 0.0387 0.4589 -129.0482 -121.5066 -132.0231 -1.7980 4.0888 1.9307 -1.5222 6.0194 -4.4971 -1.7980 4.0888 1.9307 72.1181 11.1379 11.5137 -0.0688 14.9526 -36.1734 -33.0207 -6.5763 2.5174 3.9502 -10529.1500 -2013.9439 -1061.5245 -43.6483 109.6267 -19.8665 39.5893 58.3409 4.2146 -2000.1242 -2061.3038 -518.0097 6.6889 4.6239 -7.3344 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE APULGAR 2022-11-25T00:00:00.000 0 Single Point naftifine CONF64 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-867.9378631 RMSD=4.277e-09 Dipole=-0.108125,-0.1410565,-0.0317438 Quadrupole=-3.6250385,3.455883,0.1691556,2.9463873,2.8376186,0.2078445 PG=C01 [X(C21H21N1)] 0 -1.6390147728 -0.7582674258 0.4303579764 0 -2.7773099616 -0.3493125669 -0.3998115446 0 -2.4464201181 0.7226445709 -1.4161451311 0 -1.9862634442 2.0161790056 -1.0076558286 0 -1.715703821 3.0050858611 -2.0091046931 0 -0.5314606858 -1.3083767034 -0.3572262665 0 -2.6117732124 0.4606816872 -2.7593491187 0 -2.0635888469 -1.6652767107 1.4897203772 0 -1.7918915233 2.3689886014 0.3557460649 0 -1.9011634725 2.6813620807 -3.3789511183 0 -2.3406963108 1.4351972361 -3.746732982 0 -1.2702030828 4.2928218168 -1.6101696957 0 0.7414110114 -1.3592908807 0.4341909776 0 -1.36378183 3.6279381016 0.7074996675 0 -1.0987807009 4.6013090731 -0.2825944829 0 1.4715235018 -2.4640354518 0.6226248025 0 2.7362846457 -2.5828695345 1.3635092583 0 3.4470411942 -1.4740574889 1.854974818 0 3.2686781846 -3.8602754251 1.5995116375 0 4.6312865632 -1.6414714975 2.5626845966 0 4.4558428499 -4.0297574734 2.3081026069 0 5.1426920943 -2.9202245535 2.79532931 0 -3.5523126159 0.0251955738 0.278576561 0 -3.217927184 -1.2149052266 -0.927919875 0 -0.3824277885 -0.6477052074 -1.2172698897 0 -0.7755788108 -2.30969643 -0.7608999286 0 -2.9576938988 -0.5204779485 -3.0681602991 0 -1.2107705067 -1.9290859041 2.1169707115 0 -2.5016991008 -2.602007372 1.0959213405 0 -2.8132001034 -1.17631119 2.1174538133 0 -1.9546343818 1.6204701315 1.1186253415 0 -1.6906559309 3.4367129124 -4.1289463193 0 -2.481379865 1.1897897664 -4.7933416656 0 -1.0679590479 5.0337253959 -2.3768544604 0 1.0442601728 -0.4079978893 0.8640042326 0 -1.2218177289 3.8758760827 1.7536319476 0 -0.7586898111 5.5887143338 0.0090155829 0 1.1009262539 -3.3955369322 0.1968849022 0 3.0762697757 -0.4719601808 1.6746758736 0 2.7402320187 -4.7307812985 1.2239250866 0 5.1631413604 -0.7709586114 2.9307648767 0 4.8438229455 -5.0280110894 2.4779687176 0 6.0681740737 -3.0468048246 3.345421047