Gaussian 16 GINC-FLEROVIO PAULAPLA Optimization etaconazole_RR CONF15 gas EM64L-G16RevC.01 12-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 36 36 85 85 568 (5D, 7F) 6-311+G(d,p) 102 102 C1[X(C14H15Cl2N3O2)] C1[X(C14H15Cl2N3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 313.0746999999998 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;5;6;7;3;4;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2123,.9655,-2.3374;2.9089,4.4451,.6579;-1.3821,-.6142,-.4021;-.4818,-1.1598,1.5825;-.0161,-3.0659,-.4965;.1188,-4.0115,.4387;-1.4091,-4.6276,-1.084;-.1748,-.7421,.2854;-2.4466,-.5781,.5358;-1.8703,-1.3983,1.6834;.6818,-1.8145,-.4091;.5943,.5744,.3468;-2.8312,.8421,.9254;-3.222,1.7058,-.2639;.8085,1.3848,-.7667;1.1407,.9978,1.555;1.5154,2.5749,-.6775;1.8529,2.1786,1.6685;-.9388,-3.4472,-1.3934;2.0321,2.9656,.5445;-.7321,-4.927,.0458;-3.2994,-1.0775,.0675;-2.2168,-1.0645,2.6635;-2.09,-2.4658,1.5816;1.5968,-1.9754,.1587;.9574,-1.4893,-1.4116;-3.6704,.7751,1.6245;-2.0116,1.312,1.4774;-3.5157,2.7031,.0619;-2.3978,1.8159,-.9668;-4.0655,1.2762,-.8072;.9986,.3883,2.4356;1.659,3.1872,-1.5562;2.2614,2.482,2.6219;-1.223,-2.8426,-2.2402;-.8613,-5.8516,.5862; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2523610/Gau-18584.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2523610/" chk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RR/gas/CONF15/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 etaconazole_RR CONF15 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 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -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 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 21 15 20 8 9 8 10 6 11 19 21 19 21 11 12 10 13 22 23 24 25 26 15 16 14 27 28 29 30 31 17 18 32 20 33 20 34 35 36 1.7315 1.7235 1.3952 1.4192 1.3969 1.4125 1.3367 1.4355 1.3421 1.3102 1.3078 1.3507 1.5382 1.5259 1.5237 1.522 1.0936 1.0918 1.0946 1.0887 1.0894 1.3937 1.392 1.5209 1.0943 1.0943 1.0895 1.0888 1.0914 1.3871 1.3835 1.0803 1.3831 1.0806 1.3838 1.0807 1.0786 1.0787 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 6 6 11 5 19 3 3 3 4 4 11 3 3 3 10 10 13 4 4 4 9 9 23 5 5 5 8 8 25 8 8 15 9 9 9 14 14 27 13 13 13 29 29 30 1 1 12 12 12 18 15 15 20 16 16 20 5 5 7 2 2 17 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 9 10 11 19 19 21 21 4 11 12 11 12 12 10 13 22 13 22 22 9 23 24 23 24 24 8 25 26 25 26 26 15 16 16 14 27 28 27 28 28 29 30 31 30 31 31 12 17 17 18 32 32 20 33 33 20 34 34 7 35 35 17 18 18 7 36 36 109.0125 109.4398 121.6695 109.6282 128.5064 102.6508 102.5761 107.1438 108.866 112.1431 109.4599 109.3506 109.8152 101.5571 112.4844 106.8749 113.8958 111.817 109.7931 103.1277 108.9273 110.8157 113.0458 112.2727 108.5413 111.3784 108.1498 109.1007 109.6101 110.3769 108.1404 123.1585 119.6829 117.1471 113.2475 107.4699 109.912 109.7129 110.0653 106.1587 110.8082 111.5741 111.3619 107.7313 107.5085 107.6707 122.0721 116.2068 121.721 122.1954 118.9624 118.8407 119.3156 120.1025 120.5818 119.0448 120.4318 120.5234 110.2164 123.1292 126.6536 119.3829 120.0494 120.5675 114.925 121.7695 123.2998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 8 8 8 10 10 10 8 8 8 11 19 6 6 6 19 19 19 6 6 11 11 5 5 21 21 19 19 3 3 3 4 4 4 12 12 12 3 3 4 4 11 11 3 3 3 13 13 13 22 22 22 3 3 3 10 10 10 22 22 22 8 8 16 16 8 8 15 15 9 9 9 27 27 27 28 28 28 1 1 12 12 12 12 32 32 15 15 33 33 16 16 34 34 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 8 8 8 9 9 9 8 8 8 10 10 10 6 6 11 11 11 11 11 11 19 19 19 19 21 21 19 19 21 21 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 4 11 12 10 13 22 3 11 12 9 23 24 21 21 8 25 26 8 25 26 7 35 7 35 7 36 5 35 6 36 5 25 26 5 25 26 5 25 26 15 16 15 16 15 16 4 23 24 4 23 24 4 23 24 14 27 28 14 27 28 14 27 28 1 17 1 17 18 32 18 32 29 30 31 29 30 31 29 30 31 20 33 20 33 20 34 20 34 2 18 2 18 2 17 2 17 16.3412 134.6251 -103.652 -28.639 93.5091 -145.9251 4.6419 -113.2553 126.4043 -21.7816 -142.1076 98.5515 175.7752 0.4546 -93.0494 27.4557 144.8593 81.3154 -158.1795 -40.7758 -0.6416 179.6738 -175.5512 4.7642 -0.1374 179.0278 0.5124 -179.8168 -0.2327 -179.3836 -56.318 -175.9606 65.0324 60.4974 -59.1452 -178.1523 -179.4462 60.9112 -58.0958 -47.8743 133.3948 -166.5733 14.6958 73.3038 -105.4271 30.0683 147.5312 -89.2617 -91.0992 26.3636 149.5708 143.7096 -98.8275 24.3797 57.1481 178.4847 -66.4085 172.0163 -66.6472 48.4597 -61.7233 59.6132 174.7201 0.0648 -179.8295 178.8257 -1.0686 179.6825 -0.762 0.8765 -179.568 178.4277 -61.5317 58.8094 58.362 178.4025 -61.2564 -58.0999 61.9407 -177.7183 -179.3694 0.6072 0.5307 -179.4927 -0.1451 179.7428 -179.7012 0.1868 -179.9161 0.2467 0.1074 -179.7298 179.7287 -0.4352 -0.1591 179.677 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 589 A 568 A 910 589 2047.3654666415 36 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= 568 RedAO= T EigKep= 2.34D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 7.35D-07 NBFU= 565 Berny optimization. local minimum Step number 11 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00312 0.00456 0.00482 0.00495 0.00673 0.01036 0.01519 0.01561 0.01787 0.02207 0.02252 0.02269 0.02284 0.02304 0.02305 0.02310 0.02469 0.02615 0.02634 0.03582 0.03711 0.03958 0.04502 0.04911 0.05067 0.05257 0.05483 0.05603 0.05648 0.06060 0.07040 0.07184 0.07655 0.08437 0.08847 0.09404 0.09821 0.10715 0.11344 0.12173 0.12725 0.15101 0.15453 0.15826 0.15995 0.16000 0.16002 0.16007 0.16020 0.16046 0.16173 0.19090 0.19949 0.21820 0.22284 0.22421 0.23431 0.24440 0.24622 0.24983 0.25003 0.25106 0.26937 0.28994 0.29493 0.30336 0.30416 0.30746 0.32671 0.34228 0.34284 0.34327 0.34438 0.34604 0.34624 0.34740 0.34765 0.34913 0.35076 0.35149 0.35911 0.35955 0.36016 0.36175 0.36497 0.38319 0.39273 0.40241 0.40690 0.41326 0.43579 0.45578 0.46110 0.47994 0.48323 0.48415 0.50381 0.53778 0.55140 0.56710 0.63385 0.68094 -4.55671920e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 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 3.33021 3.31577 2.68076 2.72567 2.68000 2.70926 2.56971 2.73770 2.55682 2.49838 2.49527 2.57767 2.92093 2.89769 2.88595 2.88738 2.06499 2.06083 2.06745 2.05696 2.05805 2.64776 2.64356 2.89065 2.07180 2.06945 2.06475 2.06312 2.06852 2.63331 2.62624 2.04360 2.62453 2.04286 2.62664 2.04465 2.03719 2.03952 1.89424 1.89385 2.12156 1.91080 2.24483 1.78858 1.79258 1.86516 1.89208 1.95781 1.91314 1.90567 1.92865 1.76615 1.94688 1.85015 1.99526 1.95951 1.93427 1.79293 1.88296 1.92199 1.98505 1.95683 1.91857 1.94301 1.88204 1.90686 1.90386 1.91455 1.91312 2.15659 2.07955 2.04697 1.96642 1.88143 1.89732 1.92771 1.92264 1.86498 1.93765 1.93027 1.93925 1.89118 1.88316 1.88032 2.13651 2.02325 2.12342 2.13233 2.06127 2.08951 2.07853 2.09807 2.10659 2.07333 2.10892 2.10092 1.92556 2.13923 2.21831 2.07946 2.09209 2.11163 2.00721 2.12365 2.15228 0.24970 2.31047 -1.83825 -0.52339 1.60542 -2.57070 0.15974 -1.88719 2.28101 -0.47443 -2.57634 1.61288 3.04274 0.00914 -1.68537 0.40244 2.48061 1.32580 -2.86957 -0.79140 -0.00941 3.11924 -3.03319 0.09547 -0.00625 3.12570 0.00516 -3.12277 0.00086 -3.13090 -0.99395 -3.06876 1.11875 1.03604 -1.03877 -3.13445 3.13709 1.06228 -1.03339 -0.85040 2.30504 -2.91452 0.24091 1.26314 -1.86461 0.59660 2.62663 -1.46632 -1.49813 0.53190 2.72213 2.56237 -1.69078 0.49944 0.97839 3.10984 -1.15780 2.96888 -1.18286 0.83270 -1.07874 1.05271 3.06826 -0.00355 3.13593 3.12444 -0.01927 -3.14027 -0.01182 0.01431 -3.14043 -3.12854 -1.02857 1.05880 1.04952 -3.13369 -1.04632 -1.00666 1.09331 -3.10250 -3.13332 0.00952 0.01026 -3.13009 -0.00038 3.13718 -3.12862 0.00894 -3.13873 0.00451 0.00161 -3.13833 3.13392 -0.00934 -0.00366 3.13627 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00004 -0.00003 -0.00002 -0.00003 -0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00002 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 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0.00002 0.00006 0.00002 0.00001 -0.00009 -0.00006 -0.00002 -0.00005 -0.00001 -0.00009 -0.00008 0.00000 0.00000 -0.00001 -0.00003 -0.00001 -0.00000 -0.00002 0.00002 0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00005 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00003 -0.00006 0.00003 0.00006 0.00003 -0.00001 -0.00000 -0.00003 -0.00001 -0.00001 0.00006 -0.00000 0.00007 -0.00001 0.00001 -0.00002 -0.00003 0.00001 -0.00002 -0.00002 -0.00002 0.00001 0.00003 0.00003 -0.00002 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00004 -0.00004 0.00003 -0.00001 0.00005 -0.00007 0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00000 0.00002 -0.00002 -0.00005 0.00007 0.00001 -0.00002 0.00001 -0.00008 0.00006 0.00002 -0.00003 0.00002 0.00000 0.00002 -0.00003 0.00001 -0.00003 -0.00004 0.00007 -0.00006 0.00003 0.00003 0.00004 0.00002 0.00007 -0.00005 -0.00001 -0.00002 -0.00003 -0.00002 -0.00008 -0.00001 0.00001 0.00000 0.00001 -0.00006 -0.00010 -0.00010 -0.00013 -0.00003 -0.00002 -0.00005 0.00009 0.00009 0.00001 0.00001 0.00002 0.00001 -0.00007 -0.00007 0.00003 0.00004 -0.00002 -0.00001 0.00000 -0.00003 -0.00002 -0.00001 -0.00001 -0.00000 0.00001 0.00004 -0.00000 0.00007 0.00003 0.00005 0.00002 0.00003 0.00000 0.00004 -0.00005 -0.00008 -0.00004 0.00000 -0.00003 0.00001 0.00010 0.00003 0.00003 0.00015 0.00008 0.00007 0.00010 0.00003 0.00002 -0.00004 -0.00007 -0.00000 -0.00004 0.00007 0.00008 0.00003 0.00005 -0.00001 -0.00001 0.00001 0.00003 0.00002 0.00005 0.00009 0.00008 0.00011 -0.00001 -0.00003 0.00002 0.00000 -0.00001 -0.00003 -0.00003 -0.00004 0.00000 0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00003 -0.00000 0.00001 -0.00000 -0.00002 0.00004 -0.00005 -0.00003 -0.00003 -0.00006 -0.00001 -0.00008 -0.00000 0.00002 -0.00000 -0.00001 -0.00003 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 -0.00003 -0.00001 -0.00002 -0.00001 -0.00001 -0.00003 0.00000 -0.00000 -0.00001 -0.00001 -0.00005 -0.00001 0.00000 0.00000 0.00004 0.00001 0.00001 -0.00002 0.00002 0.00002 0.00001 0.00000 0.00007 -0.00009 -0.00006 -0.00000 0.00008 0.00005 -0.00004 0.00001 -0.00001 -0.00005 0.00004 0.00002 -0.00001 0.00000 -0.00010 0.00003 0.00005 -0.00000 -0.00008 0.00001 -0.00008 0.00008 0.00007 -0.00003 0.00003 -0.00000 -0.00000 0.00004 -0.00005 -0.00001 0.00000 0.00002 0.00001 -0.00002 -0.00001 0.00001 -0.00000 0.00002 -0.00000 -0.00002 0.00002 -0.00000 -0.00002 0.00002 -0.00004 0.00004 0.00000 -0.00002 0.00003 -0.00001 0.00000 -0.00005 0.00004 -0.00003 -0.00002 0.00005 -0.00002 -0.00000 0.00002 -0.00029 -0.00032 -0.00023 0.00026 0.00026 0.00029 0.00018 0.00013 0.00008 -0.00002 0.00009 0.00002 0.00010 -0.00006 -0.00058 -0.00073 -0.00069 -0.00040 -0.00055 -0.00051 0.00009 0.00003 -0.00007 -0.00013 0.00000 0.00003 -0.00008 -0.00002 0.00005 0.00002 -0.00003 0.00012 0.00004 -0.00001 0.00013 0.00005 -0.00001 0.00014 0.00006 0.00002 -0.00003 0.00008 0.00002 0.00011 0.00005 -0.00015 -0.00019 -0.00017 -0.00013 -0.00017 -0.00015 -0.00012 -0.00016 -0.00015 0.00005 0.00006 0.00008 0.00008 0.00009 0.00011 0.00003 0.00004 0.00006 0.00003 -0.00003 0.00009 0.00002 0.00005 0.00007 -0.00001 0.00001 -0.00004 -0.00003 -0.00003 -0.00008 -0.00008 -0.00008 -0.00010 -0.00010 -0.00009 -0.00008 -0.00007 -0.00001 -0.00001 -0.00002 -0.00001 -0.00004 -0.00003 -0.00001 -0.00002 -0.00002 -0.00002 0.00003 0.00003 0.00002 0.00002 3.33020 3.31579 2.68079 2.72567 2.68000 2.70926 2.56969 2.73774 2.55676 2.49835 2.49524 2.57761 2.92092 2.89761 2.88594 2.88739 2.06499 2.06082 2.06742 2.05695 2.05804 2.64775 2.64354 2.89066 2.07177 2.06944 2.06473 2.06311 2.06850 2.63328 2.62624 2.04360 2.62452 2.04285 2.62659 2.04464 2.03719 2.03952 1.89428 1.89385 2.12157 1.91078 2.24485 1.78860 1.79259 1.86517 1.89216 1.95772 1.91307 1.90566 1.92873 1.76620 1.94685 1.85017 1.99525 1.95945 1.93431 1.79295 1.88296 1.92200 1.98495 1.95686 1.91862 1.94301 1.88197 1.90687 1.90378 1.91463 1.91318 2.15656 2.07958 2.04696 1.96642 1.88147 1.89727 1.92770 1.92264 1.86500 1.93765 1.93025 1.93924 1.89119 1.88316 1.88034 2.13651 2.02323 2.12344 2.13233 2.06125 2.08954 2.07848 2.09811 2.10659 2.07332 2.10895 2.10091 1.92556 2.13918 2.21836 2.07944 2.09207 2.11167 2.00719 2.12365 2.15230 0.24942 2.31015 -1.83849 -0.52313 1.60568 -2.57041 0.15992 -1.88707 2.28108 -0.47445 -2.57625 1.61290 3.04284 0.00908 -1.68596 0.40171 2.47992 1.32540 -2.87012 -0.79191 -0.00932 3.11927 -3.03326 0.09534 -0.00624 3.12573 0.00507 -3.12278 0.00091 -3.13088 -0.99398 -3.06864 1.11879 1.03602 -1.03864 -3.13439 3.13708 1.06242 -1.03333 -0.85037 2.30501 -2.91444 0.24093 1.26325 -1.86455 0.59646 2.62645 -1.46650 -1.49826 0.53173 2.72197 2.56225 -1.69095 0.49929 0.97844 3.10990 -1.15772 2.96896 -1.18276 0.83281 -1.07871 1.05276 3.06833 -0.00352 3.13589 3.12453 -0.01925 -3.14022 -0.01175 0.01430 -3.14042 -3.12858 -1.02860 1.05877 1.04944 -3.13377 -1.04639 -1.00676 1.09321 -3.10259 -3.13339 0.00945 0.01025 -3.13010 -0.00040 3.13716 -3.12866 0.00891 -3.13874 0.00450 0.00160 -3.13835 3.13394 -0.00931 -0.00364 3.13629 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000007 0.001235 0.000245 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.252171e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 21 15 20 8 9 8 10 6 11 19 21 19 21 11 12 10 13 22 23 24 25 26 15 16 14 27 28 29 30 31 17 18 32 20 33 20 34 35 36 1.7623 1.7546 1.4186 1.4424 1.4182 1.4337 1.3598 1.4487 1.353 1.3221 1.3204 1.364 1.5457 1.5334 1.5272 1.5279 1.0927 1.0905 1.094 1.0885 1.0891 1.4011 1.3989 1.5297 1.0963 1.0951 1.0926 1.0918 1.0946 1.3935 1.3897 1.0814 1.3888 1.081 1.39 1.082 1.078 1.0793 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 6 6 11 5 19 3 3 3 4 4 11 3 3 3 10 10 13 4 4 4 9 9 23 5 5 5 8 8 25 8 8 15 9 9 9 14 14 27 13 13 13 29 29 30 1 1 12 12 12 18 15 15 20 16 16 20 5 5 7 2 2 17 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 9 10 11 19 19 21 21 4 11 12 11 12 12 10 13 22 13 22 22 9 23 24 23 24 24 8 25 26 25 26 26 15 16 16 14 27 28 27 28 28 29 30 31 30 31 31 12 17 17 18 32 32 20 33 33 20 34 34 7 35 35 17 18 18 7 36 36 108.532 108.5093 121.5563 109.4806 128.6191 102.4783 102.707 106.866 108.4083 112.1745 109.6147 109.1868 110.5035 101.1927 111.5483 106.0059 114.3201 112.2714 110.8256 102.7275 107.8859 110.1222 113.7348 112.1184 109.9258 111.3265 107.8332 109.2548 109.0833 109.6959 109.6135 123.5636 119.1493 117.2827 112.6678 107.7978 108.7084 110.4497 110.1591 106.8556 111.0189 110.5965 111.111 108.3566 107.8972 107.7344 122.4132 115.9236 121.6631 122.1735 118.1018 119.7204 119.0908 120.2105 120.6986 118.7933 120.8324 120.3738 110.3265 122.5688 127.1 119.1445 119.8682 120.9873 115.0047 121.6764 123.3164 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 8 8 8 10 10 10 8 8 8 11 19 6 6 6 19 19 19 6 6 11 11 5 5 21 21 19 19 3 3 3 4 4 4 12 12 12 3 3 4 4 11 11 3 3 3 13 13 13 22 22 22 3 3 3 10 10 10 22 22 22 8 8 16 16 8 8 15 15 9 9 9 27 27 27 28 28 28 1 1 12 12 12 12 32 32 15 15 33 33 16 16 34 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 8 8 8 9 9 9 8 8 8 10 10 10 6 6 11 11 11 11 11 11 19 19 19 19 21 21 19 19 21 21 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 4 11 12 10 13 22 3 11 12 9 23 24 21 21 8 25 26 8 25 26 7 35 7 35 7 36 5 35 6 36 5 25 26 5 25 26 5 25 26 15 16 15 16 15 16 4 23 24 4 23 24 4 23 24 14 27 28 14 27 28 14 27 28 1 17 1 17 18 32 18 32 29 30 31 29 30 31 29 30 31 20 33 20 33 20 34 20 34 2 18 2 18 2 17 2 14.307 132.3803 -105.3242 -29.988 91.9838 -147.2903 9.1525 -108.1283 130.6921 -27.1831 -147.6134 92.4111 174.3362 0.5235 -96.5648 23.0581 142.1286 75.9628 -164.4143 -45.3439 -0.5394 178.7195 -173.7888 5.47 -0.3578 179.0893 0.2956 -178.9213 0.0494 -179.3875 -56.9493 -175.8272 64.0995 59.3605 -59.5173 -179.5907 179.7422 60.8644 -59.2089 -48.7241 132.0691 -166.9898 13.8034 72.3727 -106.8341 34.1828 150.495 -84.0142 -85.8367 30.4756 155.9664 146.8129 -96.8748 28.616 56.0576 178.1805 -66.3369 170.1044 -67.7726 47.7099 -61.807 60.316 175.7985 -0.2035 179.6753 179.017 -1.1041 -179.9239 -0.6773 0.8197 -179.9336 -179.2522 -58.9329 60.665 60.1333 -179.5475 -59.9496 -57.6773 62.6419 -177.7602 -179.5258 0.5453 0.588 -179.341 -0.0218 179.7469 -179.2566 0.5122 -179.8361 0.2586 0.0925 -179.8128 179.5602 -0.5352 -0.2096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0458873564 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0746999999998 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C14H15Cl2N3O2 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 0 313.0746999999998 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0.1573029 0.1512620 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= 581 581 581 581 581 MxSgAt= 36 MxSgA2= 36. 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= 568 RedAO= T EigKep= 2.50D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 7.78D-07 NBFU= 565 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= 581 581 581 581 581 MxSgAt= 36 MxSgA2= 36. 1 -8.07925055e-01 7.43612867e-01 -3.91565540e-01 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 17 17 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004232167 -0.002236285 -0.014153116 0.007449347 0.012632700 0.000973264 -0.004797677 -0.000160311 -0.014411140 0.007138315 -0.002694888 0.013152765 0.003956960 0.010443964 -0.005363595 0.010067148 -0.003425537 0.016069764 -0.010855016 -0.009484790 -0.005407041 0.011746019 0.003081506 -0.003023683 -0.010401705 -0.000597820 0.005142861 -0.010951033 -0.004755561 0.005038762 0.007646397 0.002396060 -0.003298482 0.000470377 -0.000047445 0.001319638 -0.000813004 0.002539854 0.002955213 -0.000712436 0.002682206 -0.002410382 0.001815994 0.001450306 0.003895504 0.000001041 -0.002359128 0.005085376 0.000885486 0.003310541 -0.003951565 0.001469146 0.000248868 0.005238251 -0.003855321 0.009298976 -0.013889103 -0.003392130 -0.005405296 -0.000656375 -0.003664457 -0.015977859 0.007206238 0.000621086 -0.000154387 -0.000884737 0.000839885 0.000681923 0.000228977 0.001596617 -0.000833864 -0.001490099 -0.000764098 0.000386925 0.001763549 -0.001512525 0.000763965 -0.000095571 -0.001168554 -0.000650262 0.001150843 0.001879689 -0.000849205 -0.000139271 -0.000677989 0.002179365 0.000787169 0.002055316 -0.001001081 -0.001030183 -0.001511970 -0.001333989 -0.001070136 -0.001215167 -0.001623320 -0.000082190 0.000029406 0.000323451 -0.000432519 0.000622009 0.000714461 0.000711511 0.000310530 0.000901455 0.000615279 -0.000075519 -0.000445499 0.000454223 0.016069764 0.005306253 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1777.91824007293 -1777.91824078395 -0.000000711019 -1777.91824077469 0.000000009257 -1777.91824079518 -0.000000020490 -1777.91824079586 -0.000000000675 -1777.91824079605 -0.000000000197 -1777.91824079597 0.000000000080 -1777.91824079606 -0.000000000091 -1777.91824079604 0.000000000026 -1777.91824080 9 1.772275369894e+03 -8.251658388534e+03 2.668099742976e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1840250880 LenX= 1839545914 LenY= 1839198404 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) PT78516.700S 2021-07-12T16:49:30.000 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 Cl Cl O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.276582 0.422118 0.118986 0.071893 0.174996 -0.082880 -0.125726 -0.666448 0.491252 -0.455101 -0.769496 -0.159435 -0.391554 -0.555774 -0.302062 -0.258668 0.040812 -0.691507 -0.044035 0.568271 -0.058605 0.162335 0.167029 0.188475 0.192658 0.198306 0.142263 0.159471 0.142521 0.157701 0.139122 0.150951 0.163484 0.149628 0.152878 0.129561 -0.00000 -101.57092 -101.57047 -19.15548 -19.15434 -14.40752 -14.34307 -14.31004 -10.31500 -10.26761 -10.26266 -10.24558 -10.24238 -10.23916 -10.23560 -10.22152 -10.21997 -10.21363 -10.20834 -10.20775 -10.18328 -10.16716 -9.48587 -9.48501 -7.25054 -7.24967 -7.24077 -7.24007 -7.23983 -7.23944 -1.12271 -1.08680 -1.02320 -0.92896 -0.91496 -0.89218 -0.85835 -0.84887 -0.82414 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2.23537 2.24164 2.26479 2.27425 2.29345 2.29987 2.30339 2.31761 2.32302 2.34060 2.34875 2.35716 2.37123 2.38129 2.39038 2.40254 2.42170 2.44469 2.45400 2.46819 2.48449 2.49904 2.51463 2.52055 2.54713 2.55313 2.55869 2.57224 2.57427 2.58247 2.59410 2.60616 2.61321 2.63261 2.64740 2.65179 2.65580 2.66299 2.67663 2.68725 2.69678 2.70788 2.71451 2.72072 2.72793 2.74942 2.75528 2.77116 2.78303 2.78885 2.80525 2.80712 2.82087 2.83168 2.83773 2.84715 2.85806 2.86330 2.87893 2.89889 2.90140 2.91006 2.92228 2.93805 2.94844 2.96214 2.97182 2.99792 3.02405 3.03706 3.06952 3.08004 3.09799 3.10472 3.12755 3.14071 3.14255 3.16168 3.18056 3.19731 3.21133 3.22309 3.24260 3.26366 3.31252 3.37031 3.39263 3.43108 3.45813 3.51293 3.52131 3.55037 3.57974 3.66632 3.66859 3.67571 3.77394 3.79755 3.80346 3.80980 3.82656 3.83705 3.84522 3.84930 3.88655 3.96048 3.98508 4.02720 4.05339 4.05996 4.09871 4.13358 4.15141 4.17332 4.22097 4.26512 4.30302 4.35817 4.46634 4.65274 4.81042 4.81744 5.10462 5.20178 5.28986 5.43554 5.44034 5.51901 5.55656 5.75964 9.76989 9.84671 23.47805 23.73160 23.82776 23.86858 23.87418 23.89745 23.90711 23.93364 23.94843 23.95958 23.98955 24.02968 24.05640 24.14134 25.82407 25.98700 26.10279 26.35194 26.59227 26.80516 35.48639 35.54493 35.68594 49.97503 49.99898 215.76140 215.85453 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 Cl Cl O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.289470 0.436579 0.082825 0.044991 0.183984 -0.094020 -0.113178 -0.576926 0.478760 -0.454184 -0.741366 -0.106037 -0.363742 -0.569497 -0.368189 -0.277355 0.012477 -0.698146 -0.110622 0.561242 -0.054291 0.163494 0.171824 0.193049 0.192407 0.199220 0.142332 0.160663 0.143536 0.161423 0.139332 0.156684 0.166298 0.152383 0.160328 0.134254 -0.00000 -7.23726614e-01 7.61567207e-01 -3.94594776e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8395 1.9357 -1.0030 2.8525 -157.3934 -134.8968 -135.2905 5.2489 -2.6507 -4.4657 -14.8665 7.6301 7.2364 5.2489 -2.6507 -4.4657 -62.0657 23.2365 0.4180 6.6900 14.6241 -30.6762 -9.9022 5.1251 0.9259 -7.5991 -7532.7637 -1788.4786 -1233.9481 -17.4978 -289.9219 47.8473 -25.6995 31.3526 -11.3591 -1478.5232 -1334.5161 -519.7846 12.5473 0.8053 33.4818 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1777.9182408 2.375E-9 1.177E-5 5.1279625,-10.9152065,5.787244,-3.343627,-4.1899883,-1.8924946 C01 [X(C14H15Cl2N3O2)] -0.3604118 0.9244351 0.5243977 -0.000001387 0.000005217 -0.000001504 0.000005371 0.000007357 0.000000958 -0.000000363 0.000015128 -0.000000043 0.000005518 -0.000004371 -0.000003746 -0.000028465 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0.000001451 -0.000002555 -0.000002383 0.000001519 -0.000001331 0.000006575 -0.000000891 0.000000507 -0.000004286 0.000002520 0.000004424 -0.000001305 -0.000000538 -0.000002156 0.000001623 313.0746999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;5;6;7;3;4;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2897,.9792,-2.4096;2.9121,4.5166,.6814;-1.3857,-.5991,-.4457;-.4886,-1.1368,1.5785;-.0215,-3.0774,-.4903;.1744,-4.0517,.4379;-1.5006,-4.6239,-.9764;-.1622,-.7253,.2611;-2.4682,-.601,.5075;-1.8827,-1.4691,1.6192;.689,-1.8164,-.4274;.6094,.5983,.3232;-2.8346,.8169,.9433;-3.1873,1.7238,-.2369;.8508,1.4074,-.7949;1.1221,1.0312,1.5507;1.5518,2.6074,-.6918;1.8293,2.2206,1.6793;-1.0295,-3.4384,-1.3176;2.033,3.0038,.5492;-.7309,-4.9541,.1002;-3.3107,-1.0832,.0058;-2.2572,-1.2213,2.613;-2.0209,-2.5368,1.4242;1.5986,-1.9748,.1491;.9465,-1.4986,-1.4367;-3.6799,.746,1.638;-1.9955,1.2392,1.5063;-3.4317,2.7328,.1035;-2.3499,1.7896,-.9343;-4.0502,1.3363,-.7877;.9444,.4162,2.4223;1.7155,3.2187,-1.5682;2.2128,2.5367,2.6404;-1.3746,-2.8082,-2.1212;-.8346,-5.8826,.6406; Gaussian 16 GINC-FLEROVIO PAULAPLA Optimization etaconazole_RR CONF15 gas EM64L-G16RevC.01 102 C1[X(C14H15Cl2N3O2)] 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 0 313.0746999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;5;6;7;3;4;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2897,.9792,-2.4096;2.9121,4.5166,.6814;-1.3857,-.5991,-.4457;-.4886,-1.1368,1.5785;-.0215,-3.0774,-.4903;.1744,-4.0517,.4379;-1.5006,-4.6239,-.9764;-.1622,-.7253,.2611;-2.4682,-.601,.5075;-1.8827,-1.4691,1.6192;.689,-1.8164,-.4274;.6094,.5983,.3232;-2.8346,.8169,.9433;-3.1873,1.7238,-.2369;.8508,1.4074,-.7949;1.1221,1.0312,1.5507;1.5518,2.6074,-.6918;1.8293,2.2206,1.6793;-1.0295,-3.4384,-1.3176;2.033,3.0038,.5492;-.7309,-4.9541,.1002;-3.3107,-1.0832,.0058;-2.2572,-1.2213,2.613;-2.0209,-2.5368,1.4242;1.5986,-1.9748,.1491;.9465,-1.4986,-1.4367;-3.6799,.746,1.638;-1.9955,1.2392,1.5063;-3.4317,2.7328,.1035;-2.3499,1.7896,-.9343;-4.0502,1.3363,-.7877;.9444,.4162,2.4223;1.7155,3.2187,-1.5682;2.2128,2.5367,2.6404;-1.3746,-2.8082,-2.1212;-.8346,-5.8826,.6406; Optimization etaconazole_RR CONF15 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 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RR/gas/CONF15/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 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 21 15 20 8 9 8 10 6 11 19 21 19 21 11 12 10 13 22 23 24 25 26 15 16 14 27 28 29 30 31 17 18 32 20 33 20 34 35 36 1.7623 1.7546 1.4186 1.4424 1.4182 1.4337 1.3598 1.4487 1.353 1.3221 1.3204 1.364 1.5457 1.5334 1.5272 1.5279 1.0927 1.0905 1.094 1.0885 1.0891 1.4011 1.3989 1.5297 1.0963 1.0951 1.0926 1.0918 1.0946 1.3935 1.3897 1.0814 1.3888 1.081 1.39 1.082 1.078 1.0793 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 8 8 6 6 11 5 19 3 3 3 4 4 11 3 3 3 10 10 13 4 4 4 9 9 23 5 5 5 8 8 25 8 8 15 9 9 9 14 14 27 13 13 13 29 29 30 1 1 12 12 12 18 15 15 20 16 16 20 5 5 7 2 2 17 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 9 10 11 19 19 21 21 4 11 12 11 12 12 10 13 22 13 22 22 9 23 24 23 24 24 8 25 26 25 26 26 15 16 16 14 27 28 27 28 28 29 30 31 30 31 31 12 17 17 18 32 32 20 33 33 20 34 34 7 35 35 17 18 18 7 36 36 108.532 108.5093 121.5563 109.4806 128.6191 102.4783 102.707 106.866 108.4083 112.1745 109.6147 109.1868 110.5035 101.1927 111.5483 106.0059 114.3201 112.2714 110.8256 102.7275 107.8859 110.1222 113.7348 112.1184 109.9258 111.3265 107.8332 109.2548 109.0833 109.6959 109.6135 123.5636 119.1493 117.2827 112.6678 107.7978 108.7084 110.4497 110.1591 106.8556 111.0189 110.5965 111.111 108.3566 107.8972 107.7344 122.4132 115.9236 121.6631 122.1735 118.1018 119.7204 119.0908 120.2105 120.6986 118.7933 120.8324 120.3738 110.3265 122.5688 127.1 119.1445 119.8682 120.9873 115.0047 121.6764 123.3164 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 9 9 9 8 8 8 10 10 10 8 8 8 11 19 6 6 6 19 19 19 6 6 11 11 5 5 21 21 19 19 3 3 3 4 4 4 12 12 12 3 3 4 4 11 11 3 3 3 13 13 13 22 22 22 3 3 3 10 10 10 22 22 22 8 8 16 16 8 8 15 15 9 9 9 27 27 27 28 28 28 1 1 12 12 12 12 32 32 15 15 33 33 16 16 34 34 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 8 8 8 9 9 9 8 8 8 10 10 10 6 6 11 11 11 11 11 11 19 19 19 19 21 21 19 19 21 21 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 4 11 12 10 13 22 3 11 12 9 23 24 21 21 8 25 26 8 25 26 7 35 7 35 7 36 5 35 6 36 5 25 26 5 25 26 5 25 26 15 16 15 16 15 16 4 23 24 4 23 24 4 23 24 14 27 28 14 27 28 14 27 28 1 17 1 17 18 32 18 32 29 30 31 29 30 31 29 30 31 20 33 20 33 20 34 20 34 2 18 2 18 2 17 2 17 14.307 132.3803 -105.3242 -29.988 91.9838 -147.2903 9.1525 -108.1283 130.6921 -27.1831 -147.6134 92.4111 174.3362 0.5235 -96.5648 23.0581 142.1286 75.9628 -164.4143 -45.3439 -0.5394 178.7195 -173.7888 5.47 -0.3578 179.0893 0.2956 -178.9213 0.0494 -179.3875 -56.9493 -175.8272 64.0995 59.3605 -59.5173 -179.5907 179.7422 60.8644 -59.2089 -48.7241 132.0691 -166.9898 13.8034 72.3727 -106.8341 34.1828 150.495 -84.0142 -85.8367 30.4756 155.9664 146.8129 -96.8748 28.616 56.0576 178.1805 -66.3369 170.1044 -67.7726 47.7099 -61.807 60.316 175.7985 -0.2035 179.6753 179.017 -1.1041 -179.9239 -0.6773 0.8197 -179.9336 -179.2522 -58.9329 60.665 60.1333 -179.5475 -59.9496 -57.6773 62.6419 -177.7602 -179.5258 0.5453 0.588 -179.341 -0.0218 179.7469 -179.2566 0.5122 -179.8361 0.2586 0.0925 -179.8128 179.5602 -0.5352 -0.2096 179.695 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00243 0.00372 0.00403 0.00498 0.00607 0.00709 0.00783 0.00944 0.01294 0.01740 0.01793 0.02110 0.02296 0.02420 0.02508 0.02707 0.03026 0.03493 0.03578 0.03676 0.03893 0.03954 0.04266 0.04445 0.04544 0.04632 0.05052 0.05224 0.05787 0.05877 0.06017 0.06630 0.07094 0.07240 0.08237 0.09156 0.09302 0.09749 0.10567 0.10779 0.11017 0.11331 0.11559 0.11606 0.11792 0.12230 0.12282 0.13332 0.14369 0.15238 0.15930 0.16101 0.16126 0.17501 0.18399 0.19350 0.20026 0.20355 0.20936 0.21750 0.22411 0.23364 0.24180 0.24280 0.25391 0.25612 0.25836 0.26277 0.28322 0.28625 0.29992 0.30251 0.31289 0.31844 0.32467 0.33025 0.33147 0.33323 0.33586 0.33789 0.34167 0.34366 0.34380 0.34770 0.35063 0.36094 0.36310 0.36461 0.36783 0.36973 0.37252 0.38299 0.38983 0.41208 0.42737 0.45152 0.45739 0.46379 0.50363 0.50849 0.53396 0.60055 Angle between quadratic step and forces= 75.92 degrees. 1 2 0.00033569 0.00000013 0.00000008 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 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 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 3.33021 3.31577 2.68076 2.72567 2.68000 2.70926 2.56971 2.73770 2.55682 2.49838 2.49527 2.57767 2.92093 2.89769 2.88595 2.88738 2.06499 2.06083 2.06745 2.05696 2.05805 2.64776 2.64356 2.89065 2.07180 2.06945 2.06475 2.06312 2.06852 2.63331 2.62624 2.04360 2.62453 2.04286 2.62664 2.04465 2.03719 2.03952 1.89424 1.89385 2.12156 1.91080 2.24483 1.78858 1.79258 1.86516 1.89208 1.95781 1.91314 1.90567 1.92865 1.76615 1.94688 1.85015 1.99526 1.95951 1.93427 1.79293 1.88296 1.92199 1.98505 1.95683 1.91857 1.94301 1.88204 1.90686 1.90386 1.91455 1.91312 2.15659 2.07955 2.04697 1.96642 1.88143 1.89732 1.92771 1.92264 1.86498 1.93765 1.93027 1.93925 1.89118 1.88316 1.88032 2.13651 2.02325 2.12342 2.13233 2.06127 2.08951 2.07853 2.09807 2.10659 2.07333 2.10892 2.10092 1.92556 2.13923 2.21831 2.07946 2.09209 2.11163 2.00721 2.12365 2.15228 0.24970 2.31047 -1.83825 -0.52339 1.60542 -2.57070 0.15974 -1.88719 2.28101 -0.47443 -2.57634 1.61288 3.04274 0.00914 -1.68537 0.40244 2.48061 1.32580 -2.86957 -0.79140 -0.00941 3.11924 -3.03319 0.09547 -0.00625 3.12570 0.00516 -3.12277 0.00086 -3.13090 -0.99395 -3.06876 1.11875 1.03604 -1.03877 -3.13445 3.13709 1.06228 -1.03339 -0.85040 2.30504 -2.91452 0.24091 1.26314 -1.86461 0.59660 2.62663 -1.46632 -1.49813 0.53190 2.72213 2.56237 -1.69078 0.49944 0.97839 3.10984 -1.15780 2.96888 -1.18286 0.83270 -1.07874 1.05271 3.06826 -0.00355 3.13593 3.12444 -0.01927 -3.14027 -0.01182 0.01431 -3.14043 -3.12854 -1.02857 1.05880 1.04952 -3.13369 -1.04632 -1.00666 1.09331 -3.10250 -3.13332 0.00952 0.01026 -3.13009 -0.00038 3.13718 -3.12862 0.00894 -3.13873 0.00451 0.00161 -3.13833 3.13392 -0.00934 -0.00366 3.13627 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00004 -0.00003 -0.00002 -0.00003 -0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00002 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00000 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0.00000 0.00003 -0.00020 -0.00029 -0.00015 0.00024 0.00028 0.00027 0.00004 -0.00000 -0.00007 0.00011 0.00021 0.00017 0.00025 -0.00004 -0.00093 -0.00115 -0.00114 -0.00059 -0.00080 -0.00080 0.00009 0.00005 -0.00023 -0.00026 -0.00002 0.00005 -0.00009 -0.00005 0.00007 -0.00000 0.00008 0.00029 0.00023 0.00006 0.00027 0.00022 0.00007 0.00028 0.00023 -0.00005 -0.00013 0.00001 -0.00007 0.00008 -0.00000 -0.00021 -0.00025 -0.00024 -0.00022 -0.00026 -0.00025 -0.00019 -0.00022 -0.00021 0.00002 0.00001 0.00002 0.00009 0.00008 0.00009 0.00003 0.00001 0.00003 -0.00004 -0.00008 0.00004 0.00000 0.00010 0.00012 0.00002 0.00005 -0.00004 -0.00004 -0.00002 -0.00007 -0.00007 -0.00005 -0.00006 -0.00006 -0.00004 -0.00005 -0.00006 -0.00001 -0.00002 -0.00003 -0.00003 -0.00006 -0.00005 0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 0.00002 0.00001 3.33023 3.31584 2.68079 2.72567 2.68002 2.70927 2.56969 2.73774 2.55674 2.49833 2.49524 2.57759 2.92090 2.89759 2.88592 2.88737 2.06499 2.06083 2.06742 2.05695 2.05804 2.64776 2.64355 2.89066 2.07178 2.06944 2.06473 2.06311 2.06850 2.63328 2.62625 2.04360 2.62453 2.04284 2.62657 2.04463 2.03719 2.03953 1.89428 1.89387 2.12155 1.91077 2.24489 1.78861 1.79260 1.86516 1.89218 1.95771 1.91301 1.90568 1.92876 1.76622 1.94685 1.85016 1.99527 1.95945 1.93427 1.79297 1.88296 1.92198 1.98495 1.95688 1.91861 1.94300 1.88193 1.90691 1.90375 1.91470 1.91315 2.15657 2.07959 2.04694 1.96643 1.88146 1.89730 1.92768 1.92264 1.86499 1.93764 1.93027 1.93924 1.89118 1.88316 1.88034 2.13651 2.02320 2.12347 2.13234 2.06124 2.08953 2.07845 2.09814 2.10659 2.07331 2.10895 2.10092 1.92556 2.13919 2.21835 2.07942 2.09206 2.11170 2.00718 2.12366 2.15230 0.24951 2.31018 -1.83841 -0.52314 1.60570 -2.57043 0.15979 -1.88720 2.28094 -0.47433 -2.57613 1.61305 3.04299 0.00910 -1.68631 0.40129 2.47947 1.32521 -2.87037 -0.79220 -0.00933 3.11929 -3.03341 0.09521 -0.00627 3.12575 0.00507 -3.12282 0.00093 -3.13091 -0.99388 -3.06847 1.11898 1.03609 -1.03850 -3.13423 3.13716 1.06257 -1.03317 -0.85045 2.30491 -2.91452 0.24084 1.26322 -1.86461 0.59639 2.62639 -1.46656 -1.49835 0.53164 2.72188 2.56218 -1.69100 0.49923 0.97841 3.10984 -1.15778 2.96897 -1.18278 0.83279 -1.07871 1.05273 3.06829 -0.00359 3.13585 3.12448 -0.01927 -3.14017 -0.01170 0.01433 -3.14039 -3.12858 -1.02862 1.05878 1.04946 -3.13376 -1.04637 -1.00672 1.09325 -3.10254 -3.13337 0.00946 0.01025 -3.13011 -0.00041 3.13715 -3.12867 0.00889 -3.13873 0.00452 0.00162 -3.13832 3.13394 -0.00932 -0.00364 3.13628 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000007 0.001792 0.000336 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.010763e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 21 15 20 8 9 8 10 6 11 19 21 19 21 11 12 10 13 22 23 24 25 26 15 16 14 27 28 29 30 31 17 18 32 20 33 20 34 35 36 1.7623 1.7546 1.4186 1.4424 1.4182 1.4337 1.3598 1.4487 1.353 1.3221 1.3204 1.364 1.5457 1.5334 1.5272 1.5279 1.0927 1.0905 1.094 1.0885 1.0891 1.4011 1.3989 1.5297 1.0963 1.0951 1.0926 1.0918 1.0946 1.3935 1.3897 1.0814 1.3888 1.081 1.39 1.082 1.078 1.0793 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 6 6 11 5 19 3 3 3 4 4 11 3 3 3 10 10 13 4 4 4 9 9 23 5 5 5 8 8 25 8 8 15 9 9 9 14 14 27 13 13 13 29 29 30 1 1 12 12 12 18 15 15 20 16 16 20 5 5 7 2 2 17 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 9 10 11 19 19 21 21 4 11 12 11 12 12 10 13 22 13 22 22 9 23 24 23 24 24 8 25 26 25 26 26 15 16 16 14 27 28 27 28 28 29 30 31 30 31 31 12 17 17 18 32 32 20 33 33 20 34 34 7 35 35 17 18 18 7 36 36 108.532 108.5093 121.5563 109.4806 128.6191 102.4783 102.707 106.866 108.4083 112.1745 109.6147 109.1868 110.5035 101.1927 111.5483 106.0059 114.3201 112.2714 110.8256 102.7275 107.8859 110.1222 113.7348 112.1184 109.9258 111.3265 107.8332 109.2548 109.0833 109.6959 109.6135 123.5636 119.1493 117.2827 112.6678 107.7978 108.7084 110.4497 110.1591 106.8556 111.0189 110.5965 111.111 108.3566 107.8972 107.7344 122.4132 115.9236 121.6631 122.1735 118.1018 119.7204 119.0908 120.2105 120.6986 118.7933 120.8324 120.3738 110.3265 122.5688 127.1 119.1445 119.8682 120.9873 115.0047 121.6764 123.3164 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 8 8 8 10 10 10 8 8 8 11 19 6 6 6 19 19 19 6 6 11 11 5 5 21 21 19 19 3 3 3 4 4 4 12 12 12 3 3 4 4 11 11 3 3 3 13 13 13 22 22 22 3 3 3 10 10 10 22 22 22 8 8 16 16 8 8 15 15 9 9 9 27 27 27 28 28 28 1 1 12 12 12 12 32 32 15 15 33 33 16 16 34 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 8 8 8 9 9 9 8 8 8 10 10 10 6 6 11 11 11 11 11 11 19 19 19 19 21 21 19 19 21 21 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 4 11 12 10 13 22 3 11 12 9 23 24 21 21 8 25 26 8 25 26 7 35 7 35 7 36 5 35 6 36 5 25 26 5 25 26 5 25 26 15 16 15 16 15 16 4 23 24 4 23 24 4 23 24 14 27 28 14 27 28 14 27 28 1 17 1 17 18 32 18 32 29 30 31 29 30 31 29 30 31 20 33 20 33 20 34 20 34 2 18 2 18 2 17 2 14.307 132.3803 -105.3242 -29.988 91.9838 -147.2903 9.1525 -108.1283 130.6921 -27.1831 -147.6134 92.4111 174.3362 0.5235 -96.5648 23.0581 142.1286 75.9628 -164.4143 -45.3439 -0.5394 178.7195 -173.7888 5.47 -0.3578 179.0893 0.2956 -178.9213 0.0494 -179.3875 -56.9493 -175.8272 64.0995 59.3605 -59.5173 -179.5907 179.7422 60.8644 -59.2089 -48.7241 132.0691 -166.9898 13.8034 72.3727 -106.8341 34.1828 150.495 -84.0142 -85.8367 30.4756 155.9664 146.8129 -96.8748 28.616 56.0576 178.1805 -66.3369 170.1044 -67.7726 47.7099 -61.807 60.316 175.7985 -0.2035 179.6753 179.017 -1.1041 -179.9239 -0.6773 0.8197 -179.9336 -179.2522 -58.9329 60.665 60.1333 -179.5475 -59.9496 -57.6773 62.6419 -177.7602 -179.5258 0.5453 0.588 -179.341 -0.0218 179.7469 -179.2566 0.5122 -179.8361 0.2586 0.0925 -179.8128 179.5602 -0.5352 -0.2096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 589 A 568 A 568 910 589 85 85 2033.4113705207 36 36 36 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 -0.0463356529 0.000000 5.379968 0.000000 3.025769 6.775866 0.000000 4.581296 6.658148 2.278399 0.000000 4.498555 8.224846 2.829265 2.874693 0.000000 5.782029 8.998356 3.890350 3.199559 1.359832 0.000000 6.054245 10.284363 4.061181 4.439702 2.194400 2.265630 0.000000 3.200401 6.091461 1.418597 1.418194 2.473205 3.348050 4.303639 0.000000 4.314272 7.427477 1.442360 2.313536 3.621351 4.346863 4.395643 2.322387 0.000000 5.190895 7.726484 2.295174 1.433677 3.240434 3.506671 4.103124 2.314658 1.527177 0.000000 3.450266 6.802881 2.405500 2.423255 1.448728 2.451515 3.602379 1.545689 3.509823 3.304942 0.000000 2.777738 4.558911 2.450656 2.406646 3.817175 4.671727 5.780332 1.533390 3.308146 3.487753 2.529980 0.000000 4.585862 6.839684 2.456390 3.118298 5.013384 5.745655 5.921708 3.159957 1.527933 2.566869 4.607473 3.506221 0.000000 4.167088 6.770969 2.947061 4.331426 5.756508 6.716565 6.609391 3.923905 2.544785 3.916876 5.253067 3.999441 1.529666 0.000000 1.762269 4.011859 3.024970 3.728293 4.579048 5.637338 6.476011 2.586521 4.092181 4.644856 3.248792 1.401134 4.117362 4.088759 0.000000 4.047210 4.013485 3.596215 2.701004 4.728041 5.288915 6.726408 2.529410 4.079467 3.909581 3.494244 1.398912 4.008743 4.716562 2.391033 0.000000 2.682260 2.716840 4.355608 4.830785 5.901920 6.893238 7.854215 3.866885 5.281324 5.809863 4.514913 2.440239 5.012019 4.842210 1.393486 2.774531 0.000000 4.542060 2.727607 4.775235 4.081093 6.016780 6.604684 8.061489 3.828299 5.272826 5.234180 4.694277 2.441065 4.925862 5.393054 2.782093 1.389748 2.418392 0.000000 4.737994 9.100231 2.991400 3.738554 1.353009 2.215157 1.320441 3.256567 3.667645 3.637389 2.525124 4.655465 5.145631 5.698412 5.224095 5.730078 6.603495 7.012719 0.000000 3.986568 1.754630 5.065471 4.956116 6.502563 7.297100 8.543747 4.336900 5.766908 6.040285 5.098562 2.804330 5.350873 5.432154 2.398455 2.392527 1.388843 1.389957 7.373356 0.000000 6.522702 10.163855 4.437638 4.100703 2.091403 1.322087 1.364042 4.269903 4.704629 3.972284 3.484175 5.716264 6.200057 7.123309 6.616086 6.431305 7.938147 7.779775 2.096796 8.436232 0.000000 4.801123 8.398640 2.035606 3.231110 3.878334 4.598312 4.096042 3.178993 1.092745 2.188905 4.089318 4.277314 2.171604 2.820119 4.915547 5.148467 6.144168 6.335226 3.535844 6.749383 4.652767 0.000000 6.046133 7.960899 3.240723 2.050630 4.251316 4.319134 5.003392 3.188435 2.205054 1.090544 4.275278 4.095271 2.697282 4.202453 5.308821 4.197767 6.331571 5.423811 4.676765 6.365261 4.751591 2.815413 0.000000 5.692072 8.639248 2.766679 2.081244 2.820517 2.843845 3.223337 2.844104 2.188012 1.094047 3.360209 4.237872 3.484258 4.719292 5.359870 4.756552 6.610913 6.125517 3.051770 6.920864 3.043168 2.405867 1.788702 0.000000 4.121420 6.644267 3.339481 2.664916 2.061434 2.534865 4.229593 2.161974 4.307450 3.812629 1.088499 2.762134 5.298789 6.060751 3.590181 3.350742 4.658863 4.471655 3.346667 5.013496 3.782281 4.991633 4.637393 3.878513 0.000000 2.741802 6.673269 2.688929 3.358854 2.079783 3.260168 3.995923 2.170236 4.030606 4.164606 1.089074 2.758279 5.032182 5.376930 2.977608 3.918633 4.216650 4.931658 2.771584 5.039478 4.137221 4.514098 5.171145 4.250714 1.779541 0.000000 5.674056 7.654171 3.378514 3.705757 5.703647 6.270078 6.357678 4.053931 2.135558 2.852594 5.469806 4.488689 1.096349 2.171112 5.184927 4.811180 6.021876 5.703255 5.767945 6.238595 6.599458 2.479174 2.616343 3.684350 6.122221 5.991276 0.000000 4.541385 5.958756 2.749849 2.814521 5.149391 5.817560 6.386265 2.961562 2.146446 2.713063 4.503640 2.931926 1.095105 2.166503 3.664080 3.124859 4.391723 3.952545 5.548644 4.501018 6.475627 3.061785 2.710618 3.776947 5.008929 4.981213 1.759972 0.000000 4.820810 6.615156 3.948381 5.080468 6.763175 7.690605 7.682186 4.761624 3.493704 4.727917 6.160980 4.575515 2.175463 1.092621 4.572113 5.072174 5.048194 5.515792 6.773043 5.489596 8.147586 3.819153 4.828246 5.612726 6.889652 6.280609 2.522543 2.502213 0.000000 3.130632 6.142935 2.621936 4.282796 5.413529 6.509681 6.469598 3.541162 2.794286 4.166335 4.742921 3.429034 2.169513 1.091757 3.226493 4.336499 3.993870 4.947970 5.405796 4.783843 7.012084 3.171737 4.653784 4.938457 5.561905 4.683053 3.078060 2.526841 1.771186 0.000000 4.646866 7.794028 3.310988 4.939651 5.983284 6.955585 6.485354 4.524041 2.816714 4.285119 5.703481 4.846789 2.178119 1.094611 4.901605 5.684560 5.745256 6.437173 5.674817 6.447798 7.167688 2.651519 4.617516 4.900131 6.614377 5.781459 2.523788 3.081161 1.768354 1.765826 0.000000 4.908517 4.869916 3.832262 2.275450 4.649934 4.949074 6.552244 2.683037 4.043137 3.491706 3.629194 2.133458 4.077876 5.084551 3.367769 1.081429 3.855924 2.142680 5.721997 3.374842 6.086001 5.117994 3.601093 4.302278 3.363369 4.308005 4.701940 3.187489 5.467583 4.899605 6.008156 0.000000 2.784972 2.859553 5.045165 5.807800 6.619692 7.697949 8.497020 4.735798 6.033436 6.714372 5.263833 3.415790 5.725431 5.295759 2.150913 3.855558 1.081036 3.399321 7.205220 2.151862 8.692743 6.800494 7.278640 7.486072 5.471264 4.781373 6.745673 5.209896 5.433728 4.355679 6.115297 4.936937 0.000000 5.623719 2.871732 5.683883 4.681872 6.805238 7.239678 8.839888 4.684253 6.025397 5.819122 5.539217 3.420114 5.595884 6.172586 3.864071 2.154865 3.397849 1.081981 7.866338 2.150240 8.439777 7.110082 5.839825 6.718872 5.190051 5.874488 6.239778 4.547511 6.191525 5.844213 7.240064 2.480466 4.292409 0.000000 4.147025 8.937729 2.772591 4.155230 2.136150 3.239531 2.150121 3.388754 3.602465 4.005235 2.847961 4.638525 4.966286 5.232092 4.948065 5.870051 6.319445 7.070892 1.078032 7.247256 3.155003 3.353814 5.070489 3.614058 3.832601 2.751574 5.663738 5.470421 6.315348 4.847640 5.110171 6.034772 6.795456 8.006852 0.000000 7.592927 11.053639 5.422053 4.849931 3.131940 2.100311 2.154678 5.214753 5.530045 4.640564 4.471634 6.647409 6.998181 8.010107 7.618789 7.242766 8.919065 8.592865 3.137873 9.338114 1.079266 5.437668 5.257565 3.635411 4.629614 5.167888 7.282113 7.267567 9.014352 7.977421 8.030744 6.783402 9.706475 9.174422 4.167852 0.000000 C14H15Cl2N3O2 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 0 313.0746999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;5;6;7;3;4;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8998,-.1921,2.4833;-5.3882,-.7824,-.4236;1.1045,.918,.5069;1.0974,.1218,-1.6278;2.7961,-1.3267,.1834;3.5431,-1.7905,-.8539;4.842,-.6664,.6233;.6703,-.161,-.3053;1.494,2.0099,-.3511;1.9723,1.2569,-1.5906;1.3531,-1.4543,.1951;-.8549,-.3188,-.2912;.3299,2.9662,-.606;-.2756,3.5157,.6868;-1.6206,-.3405,.882;-1.5359,-.4664,-1.5042;-3.0067,-.4795,.8483;-2.9166,-.6123,-1.5647;3.5915,-.6542,1.0469;-3.6425,-.6117,-.3794;4.7578,-1.3732,-.5403;2.311,2.5211,.1639;1.8402,1.8122,-2.5198;3.0116,.9281,-1.4973;1.0857,-2.2766,-.4661;1.0204,-1.6766,1.208;.7002,3.785,-1.2339;-.4352,2.441,-1.1876;-1.1126,4.1849,.474;-.6379,2.7016,1.3176;.4669,4.078,1.2619;-.9577,-.4526,-2.418;-3.5756,-.4826,1.7676;-3.4217,-.7209,-2.5154;3.211,-.1796,1.937;5.6108,-1.5917,-1.1643; 0.4827904 0.1573029 0.1512620 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= 568 RedAO= T EigKep= 2.50D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 7.78D-07 NBFU= 565 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= 581 581 581 581 581 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.91824079607 -1777.91824080 1 1.772275369823e+03 -8.251658389385e+03 2.668099743898e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1840250880 LenX= 1839545914 LenY= 1839198404 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= 36. Will process 37 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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. 11128 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1840250880 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 830000000 NMat= 108 IRICut= 270 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= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 80.99% of shell-pairs survive, threshold= 0.20 IRatSp=81. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 4.08D-14 1.00D-09 XBig12= 2.51D+02 6.58D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 4.08D-14 1.00D-09 XBig12= 5.24D+01 1.06D+00. 108 vectors produced by pass 2 Test12= 4.08D-14 1.00D-09 XBig12= 5.12D-01 5.92D-02. 108 vectors produced by pass 3 Test12= 4.08D-14 1.00D-09 XBig12= 2.83D-03 3.52D-03. 108 vectors produced by pass 4 Test12= 4.08D-14 1.00D-09 XBig12= 8.32D-06 2.61D-04. 102 vectors produced by pass 5 Test12= 4.08D-14 1.00D-09 XBig12= 1.44D-08 1.18D-05. 44 vectors produced by pass 6 Test12= 4.08D-14 1.00D-09 XBig12= 2.05D-11 3.25D-07. 3 vectors produced by pass 7 Test12= 4.08D-14 1.00D-09 XBig12= 3.03D-14 1.62D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 689 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 210.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 275.800 8.399 162.129 2.305 7.724 194.028 374.005 20.465 233.874 6.140 19.931 338.247 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT70951S 2021-07-12T19:17:23.000 -101.57092 -101.57047 -19.15548 -19.15434 -14.40752 -14.34307 -14.31004 -10.31500 -10.26761 -10.26266 -10.24558 -10.24238 -10.23916 -10.23560 -10.22152 -10.21997 -10.21363 -10.20834 -10.20775 -10.18328 -10.16716 -9.48587 -9.48501 -7.25054 -7.24967 -7.24077 -7.24007 -7.23983 -7.23944 -1.12271 -1.08680 -1.02320 -0.92896 -0.91496 -0.89218 -0.85835 -0.84887 -0.82414 -0.78600 -0.76992 -0.74912 -0.73322 -0.66821 -0.66257 -0.63846 -0.63258 -0.61806 -0.61163 -0.59606 -0.55978 -0.54753 -0.53200 -0.51654 -0.50464 -0.49415 -0.48364 -0.48088 -0.46932 -0.46026 -0.45440 -0.45044 -0.44515 -0.43857 -0.43320 -0.42462 -0.41648 -0.40861 -0.39717 -0.38944 -0.38229 -0.37663 -0.36648 -0.35800 -0.35440 -0.33918 -0.33623 -0.33492 -0.32829 -0.30641 -0.29945 -0.28798 -0.28473 -0.27953 -0.27489 -0.26634 -0.05056 -0.04901 -0.01926 -0.01149 -0.00619 0.00270 0.00751 0.01167 0.01682 0.02261 0.02515 0.02882 0.02934 0.03407 0.04013 0.04432 0.04921 0.05186 0.05540 0.05846 0.06091 0.06691 0.07004 0.07325 0.07772 0.08115 0.08553 0.08797 0.09342 0.09456 0.09759 0.10037 0.10381 0.10772 0.11212 0.11498 0.11554 0.12026 0.12438 0.12813 0.13264 0.13605 0.13620 0.13879 0.14522 0.15038 0.15307 0.15952 0.16210 0.16322 0.16586 0.16796 0.17076 0.17376 0.17506 0.17748 0.18282 0.18468 0.18783 0.19103 0.19345 0.19430 0.20018 0.20189 0.20661 0.20767 0.21082 0.21312 0.21454 0.21706 0.22044 0.22555 0.22894 0.23202 0.23414 0.23529 0.23879 0.24094 0.24559 0.24945 0.25218 0.25428 0.25774 0.26206 0.26226 0.26273 0.27139 0.27277 0.27633 0.28007 0.28202 0.28247 0.29194 0.29259 0.29633 0.30204 0.30384 0.31450 0.31922 0.32031 0.32622 0.33200 0.33865 0.34069 0.34958 0.35309 0.35670 0.36574 0.37079 0.37724 0.37802 0.39042 0.39501 0.40357 0.40620 0.41376 0.41915 0.42848 0.43380 0.44170 0.44383 0.45429 0.46067 0.46178 0.46737 0.47144 0.47982 0.48496 0.49072 0.50379 0.50753 0.51467 0.52401 0.53290 0.53705 0.54248 0.55672 0.56877 0.57125 0.57343 0.57969 0.58713 0.59230 0.59812 0.60794 0.61514 0.61794 0.61829 0.62555 0.63377 0.63805 0.64095 0.64622 0.65209 0.65886 0.66330 0.67217 0.67784 0.68034 0.68700 0.69020 0.69867 0.70008 0.70153 0.71118 0.71452 0.71973 0.72551 0.72819 0.73944 0.74430 0.74896 0.76018 0.76419 0.77618 0.77774 0.78341 0.80230 0.80555 0.81631 0.83021 0.83976 0.84865 0.85107 0.85714 0.86026 0.87348 0.87666 0.88440 0.88928 0.89338 0.90185 0.90266 0.91800 0.92277 0.93035 0.93388 0.93685 0.94956 0.95407 0.96122 0.96855 0.97292 0.98119 0.98924 0.99152 0.99778 1.00836 1.02099 1.02977 1.03519 1.05115 1.06564 1.06960 1.07267 1.08821 1.09007 1.09322 1.11588 1.13005 1.14213 1.15246 1.16933 1.18545 1.19272 1.20584 1.21825 1.23297 1.23993 1.25043 1.26680 1.26913 1.27532 1.29935 1.30469 1.31899 1.32530 1.33737 1.34019 1.35204 1.35894 1.36718 1.37964 1.41929 1.42689 1.44155 1.45191 1.46129 1.47293 1.48913 1.50280 1.51008 1.51889 1.52637 1.53371 1.55029 1.55771 1.56088 1.56788 1.57882 1.58490 1.59703 1.60105 1.61002 1.61178 1.62330 1.63220 1.64649 1.65548 1.66130 1.67502 1.67849 1.68460 1.69197 1.70284 1.71117 1.71788 1.71901 1.73371 1.74649 1.75216 1.76622 1.77248 1.77934 1.79371 1.80125 1.80907 1.81630 1.82519 1.84321 1.85532 1.86933 1.87150 1.88262 1.90359 1.90919 1.91887 1.91954 1.93694 1.94510 1.95065 1.96440 1.97385 1.97907 1.99861 2.00249 2.02970 2.03569 2.04630 2.06374 2.07339 2.08107 2.09206 2.11440 2.11976 2.14480 2.17120 2.17967 2.19199 2.21014 2.22916 2.23537 2.24164 2.26479 2.27425 2.29345 2.29987 2.30339 2.31761 2.32302 2.34060 2.34875 2.35716 2.37123 2.38129 2.39038 2.40254 2.42170 2.44469 2.45400 2.46819 2.48449 2.49904 2.51463 2.52055 2.54713 2.55313 2.55869 2.57224 2.57427 2.58247 2.59410 2.60616 2.61321 2.63261 2.64740 2.65179 2.65580 2.66299 2.67663 2.68725 2.69678 2.70788 2.71451 2.72072 2.72793 2.74942 2.75528 2.77116 2.78303 2.78885 2.80525 2.80712 2.82087 2.83168 2.83773 2.84715 2.85806 2.86330 2.87893 2.89889 2.90140 2.91006 2.92228 2.93805 2.94844 2.96214 2.97182 2.99792 3.02405 3.03706 3.06952 3.08004 3.09799 3.10472 3.12755 3.14071 3.14255 3.16168 3.18056 3.19731 3.21133 3.22309 3.24260 3.26366 3.31252 3.37031 3.39263 3.43108 3.45813 3.51293 3.52131 3.55037 3.57974 3.66632 3.66859 3.67571 3.77394 3.79755 3.80346 3.80980 3.82656 3.83705 3.84522 3.84930 3.88655 3.96048 3.98508 4.02720 4.05339 4.05996 4.09871 4.13358 4.15141 4.17332 4.22097 4.26512 4.30302 4.35817 4.46634 4.65274 4.81042 4.81744 5.10462 5.20178 5.28986 5.43554 5.44034 5.51901 5.55656 5.75964 9.76989 9.84671 23.47805 23.73160 23.82776 23.86858 23.87418 23.89745 23.90711 23.93364 23.94843 23.95958 23.98955 24.02968 24.05640 24.14134 25.82407 25.98700 26.10279 26.35194 26.59227 26.80516 35.48639 35.54493 35.68594 49.97503 49.99898 215.76140 215.85453 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 Cl Cl O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.289470 0.436579 0.082825 0.044991 0.183984 -0.094020 -0.113178 -0.576926 0.478760 -0.454184 -0.741366 -0.106037 -0.363742 -0.569497 -0.368189 -0.277355 0.012477 -0.698147 -0.110622 0.561242 -0.054291 0.163494 0.171824 0.193049 0.192407 0.199220 0.142332 0.160663 0.143536 0.161423 0.139332 0.156684 0.166298 0.152383 0.160328 0.134254 -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 Cl Cl O O N N N C C C C C C C C C C C C C C 0.289470 0.436579 0.082825 0.044991 0.183984 -0.094020 -0.113178 -0.576926 0.642254 -0.089311 -0.349739 -0.106037 -0.060747 -0.125206 -0.368189 -0.120672 0.178775 -0.545763 0.049705 0.561242 0.079963 0.00000 -7.23726056e-01 7.61567243e-01 -3.94594541e-01 2.75800208e+02 8.39947324e+00 1.62128642e+02 2.30536499e+00 7.72429368e+00 1.94027678e+02 -1.0561 -0.6014 0.0011 0.0022 0.0022 7.7511 29.4321 35.3384 49.6728 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.4314 35.3367 49.6715 57.1053 71.6033 89.5889 105.0055 132.0591 153.6107 166.8962 173.4758 197.2466 207.2040 251.6925 259.7047 290.2447 298.8848 327.1799 369.9773 387.3880 403.3356 408.1329 461.5644 483.2020 505.9007 516.4633 573.8037 638.7904 675.3866 680.0800 692.7238 722.1188 748.0471 755.2681 792.8090 805.9777 815.6812 845.6017 859.7330 860.3446 881.1697 886.0471 897.2949 963.3279 972.5933 980.1709 986.7528 989.9305 1010.6229 1020.7493 1044.4718 1059.7637 1075.1895 1077.8228 1121.8252 1128.8748 1157.4191 1158.3248 1168.6598 1185.3122 1206.7480 1225.8408 1234.5283 1250.3994 1290.0899 1297.2737 1304.5784 1305.0049 1311.5367 1348.7847 1353.9531 1376.1625 1387.1929 1392.9191 1407.2547 1408.6046 1420.0021 1453.2672 1473.5293 1487.6014 1496.4621 1499.9904 1510.6015 1526.2305 1539.1402 1590.5109 1622.6813 3017.8332 3025.3943 3039.3270 3050.2935 3072.4489 3089.0795 3096.5978 3106.0945 3108.9878 3155.3340 3199.2205 3213.5991 3215.0284 3245.7203 3261.5930 8.3053 5.6549 5.8302 5.4279 4.2036 4.0375 3.8737 3.2614 4.8424 6.3034 6.8684 3.0279 3.8310 1.7502 5.0435 4.5047 5.9578 7.2731 5.6007 1.9143 8.8463 2.9292 3.6743 2.9527 7.9749 6.0088 4.5382 4.1810 4.2625 6.0095 3.7034 4.8927 2.6848 4.2620 3.0782 5.3584 3.9159 1.4578 1.5248 1.6180 2.3056 1.4197 1.3972 3.2460 6.0918 3.3576 2.3138 1.6003 1.5423 4.5818 5.3696 2.9589 2.4820 3.6716 2.9808 1.9345 2.6212 2.2629 1.5853 2.2139 1.7623 1.7545 2.0786 1.5929 1.4953 1.2759 2.2715 2.9085 2.4075 2.0502 1.4449 1.4793 1.5792 2.4539 2.0241 1.8471 1.2364 2.8251 1.2680 1.0760 2.4306 1.0420 1.0606 1.0928 3.9980 7.6475 6.2673 1.0612 1.0389 1.0649 1.0944 1.0902 1.1000 1.0585 1.1053 1.1015 1.1080 1.0894 1.0929 1.0939 1.0972 1.1000 0.0042 0.0042 0.0085 0.0104 0.0127 0.0191 0.0252 0.0335 0.0673 0.1034 0.1218 0.0694 0.0969 0.0653 0.2004 0.2236 0.3136 0.4587 0.4517 0.1693 0.8479 0.2875 0.4612 0.4062 1.2026 0.9443 0.8804 1.0052 1.1456 1.6376 1.0471 1.5032 0.8852 1.4324 1.1399 2.0509 1.5351 0.6141 0.6640 0.7056 1.0548 0.6567 0.6628 1.7748 3.3952 1.9006 1.3274 0.9240 0.9281 2.8127 3.4513 1.9579 1.6905 2.5130 2.2102 1.4525 2.0689 1.7888 1.2757 1.8327 1.5121 1.5534 1.8665 1.4674 1.4663 1.2652 2.2777 2.9184 2.4400 2.1975 1.5607 1.6506 1.7905 2.8052 2.3617 2.1593 1.4688 3.5154 1.6221 1.4030 3.2070 1.3813 1.4260 1.4999 5.5802 11.3984 9.7230 5.6941 5.6026 5.7957 5.9994 6.0636 6.1843 5.9804 6.2827 6.2731 6.4996 6.5697 6.6496 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Gaussian 16 12-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C14H15Cl2N3O2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0746999999998 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oldchk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RR/gas/CONF15/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 etaconazole_RR CONF15 gas Redundant internal coordinates found in file. 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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 589 A 568 A 568 910 589 85 85 2033.4113705207 36 36 36 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 -0.0463356529 0.000000 5.379968 0.000000 3.025769 6.775866 0.000000 4.581296 6.658148 2.278399 0.000000 4.498555 8.224846 2.829265 2.874693 0.000000 5.782029 8.998356 3.890350 3.199559 1.359832 0.000000 6.054245 10.284363 4.061181 4.439702 2.194400 2.265630 0.000000 3.200401 6.091461 1.418597 1.418194 2.473205 3.348050 4.303639 0.000000 4.314272 7.427477 1.442360 2.313536 3.621351 4.346863 4.395643 2.322387 0.000000 5.190895 7.726484 2.295174 1.433677 3.240434 3.506671 4.103124 2.314658 1.527177 0.000000 3.450266 6.802881 2.405500 2.423255 1.448728 2.451515 3.602379 1.545689 3.509823 3.304942 0.000000 2.777738 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3.256567 3.667645 3.637389 2.525124 4.655465 5.145631 5.698412 5.224095 5.730078 6.603495 7.012719 0.000000 3.986568 1.754630 5.065471 4.956116 6.502563 7.297100 8.543747 4.336900 5.766908 6.040285 5.098562 2.804330 5.350873 5.432154 2.398455 2.392527 1.388843 1.389957 7.373356 0.000000 6.522702 10.163855 4.437638 4.100703 2.091403 1.322087 1.364042 4.269903 4.704629 3.972284 3.484175 5.716264 6.200057 7.123309 6.616086 6.431305 7.938147 7.779775 2.096796 8.436232 0.000000 4.801123 8.398640 2.035606 3.231110 3.878334 4.598312 4.096042 3.178993 1.092745 2.188905 4.089318 4.277314 2.171604 2.820119 4.915547 5.148467 6.144168 6.335226 3.535844 6.749383 4.652767 0.000000 6.046133 7.960899 3.240723 2.050630 4.251316 4.319134 5.003392 3.188435 2.205054 1.090544 4.275278 4.095271 2.697282 4.202453 5.308821 4.197767 6.331571 5.423811 4.676765 6.365261 4.751591 2.815413 0.000000 5.692072 8.639248 2.766679 2.081244 2.820517 2.843845 3.223337 2.844104 2.188012 1.094047 3.360209 4.237872 3.484258 4.719292 5.359870 4.756552 6.610913 6.125517 3.051770 6.920864 3.043168 2.405867 1.788702 0.000000 4.121420 6.644267 3.339481 2.664916 2.061434 2.534865 4.229593 2.161974 4.307450 3.812629 1.088499 2.762134 5.298789 6.060751 3.590181 3.350742 4.658863 4.471655 3.346667 5.013496 3.782281 4.991633 4.637393 3.878513 0.000000 2.741802 6.673269 2.688929 3.358854 2.079783 3.260168 3.995923 2.170236 4.030606 4.164606 1.089074 2.758279 5.032182 5.376930 2.977608 3.918633 4.216650 4.931658 2.771584 5.039478 4.137221 4.514098 5.171145 4.250714 1.779541 0.000000 5.674056 7.654171 3.378514 3.705757 5.703647 6.270078 6.357678 4.053931 2.135558 2.852594 5.469806 4.488689 1.096349 2.171112 5.184927 4.811180 6.021876 5.703255 5.767945 6.238595 6.599458 2.479174 2.616343 3.684350 6.122221 5.991276 0.000000 4.541385 5.958756 2.749849 2.814521 5.149391 5.817560 6.386265 2.961562 2.146446 2.713063 4.503640 2.931926 1.095105 2.166503 3.664080 3.124859 4.391723 3.952545 5.548644 4.501018 6.475627 3.061785 2.710618 3.776947 5.008929 4.981213 1.759972 0.000000 4.820810 6.615156 3.948381 5.080468 6.763175 7.690605 7.682186 4.761624 3.493704 4.727917 6.160980 4.575515 2.175463 1.092621 4.572113 5.072174 5.048194 5.515792 6.773043 5.489596 8.147586 3.819153 4.828246 5.612726 6.889652 6.280609 2.522543 2.502213 0.000000 3.130632 6.142935 2.621936 4.282796 5.413529 6.509681 6.469598 3.541162 2.794286 4.166335 4.742921 3.429034 2.169513 1.091757 3.226493 4.336499 3.993870 4.947970 5.405796 4.783843 7.012084 3.171737 4.653784 4.938457 5.561905 4.683053 3.078060 2.526841 1.771186 0.000000 4.646866 7.794028 3.310988 4.939651 5.983284 6.955585 6.485354 4.524041 2.816714 4.285119 5.703481 4.846789 2.178119 1.094611 4.901605 5.684560 5.745256 6.437173 5.674817 6.447798 7.167688 2.651519 4.617516 4.900131 6.614377 5.781459 2.523788 3.081161 1.768354 1.765826 0.000000 4.908517 4.869916 3.832262 2.275450 4.649934 4.949074 6.552244 2.683037 4.043137 3.491706 3.629194 2.133458 4.077876 5.084551 3.367769 1.081429 3.855924 2.142680 5.721997 3.374842 6.086001 5.117994 3.601093 4.302278 3.363369 4.308005 4.701940 3.187489 5.467583 4.899605 6.008156 0.000000 2.784972 2.859553 5.045165 5.807800 6.619692 7.697949 8.497020 4.735798 6.033436 6.714372 5.263833 3.415790 5.725431 5.295759 2.150913 3.855558 1.081036 3.399321 7.205220 2.151862 8.692743 6.800494 7.278640 7.486072 5.471264 4.781373 6.745673 5.209896 5.433728 4.355679 6.115297 4.936937 0.000000 5.623719 2.871732 5.683883 4.681872 6.805238 7.239678 8.839888 4.684253 6.025397 5.819122 5.539217 3.420114 5.595884 6.172586 3.864071 2.154865 3.397849 1.081981 7.866338 2.150240 8.439777 7.110082 5.839825 6.718872 5.190051 5.874488 6.239778 4.547511 6.191525 5.844213 7.240064 2.480466 4.292409 0.000000 4.147025 8.937729 2.772591 4.155230 2.136150 3.239531 2.150121 3.388754 3.602465 4.005235 2.847961 4.638525 4.966286 5.232092 4.948065 5.870051 6.319445 7.070892 1.078032 7.247256 3.155003 3.353814 5.070489 3.614058 3.832601 2.751574 5.663738 5.470421 6.315348 4.847640 5.110171 6.034772 6.795456 8.006852 0.000000 7.592927 11.053639 5.422053 4.849931 3.131940 2.100311 2.154678 5.214753 5.530045 4.640564 4.471634 6.647409 6.998181 8.010107 7.618789 7.242766 8.919065 8.592865 3.137873 9.338114 1.079266 5.437668 5.257565 3.635411 4.629614 5.167888 7.282113 7.267567 9.014352 7.977421 8.030744 6.783402 9.706475 9.174422 4.167852 0.000000 C14H15Cl2N3O2 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 0 313.0746999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;5;6;7;3;4;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8998,-.1921,2.4833;-5.3882,-.7824,-.4236;1.1045,.918,.5069;1.0974,.1218,-1.6278;2.7961,-1.3267,.1834;3.5431,-1.7905,-.8539;4.842,-.6664,.6233;.6703,-.161,-.3053;1.494,2.0099,-.3511;1.9723,1.2569,-1.5906;1.3531,-1.4543,.1951;-.8549,-.3188,-.2912;.3299,2.9662,-.606;-.2756,3.5157,.6868;-1.6206,-.3405,.882;-1.5359,-.4664,-1.5042;-3.0067,-.4795,.8483;-2.9166,-.6123,-1.5647;3.5915,-.6542,1.0469;-3.6425,-.6117,-.3794;4.7578,-1.3732,-.5403;2.311,2.5211,.1639;1.8402,1.8122,-2.5198;3.0116,.9281,-1.4973;1.0857,-2.2766,-.4661;1.0204,-1.6766,1.208;.7002,3.785,-1.2339;-.4352,2.441,-1.1876;-1.1126,4.1849,.474;-.6379,2.7016,1.3176;.4669,4.078,1.2619;-.9577,-.4526,-2.418;-3.5756,-.4826,1.7676;-3.4217,-.7209,-2.5154;3.211,-.1796,1.937;5.6108,-1.5917,-1.1643; 0.4827904 0.1573029 0.1512620 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= 568 RedAO= T EigKep= 2.50D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 7.78D-07 NBFU= 565 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= 581 581 581 581 581 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.91824079600 -1777.91824080 1 1.772275370003e+03 -8.251658387590e+03 2.668099741923e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1840250880 LenX= 1839545914 LenY= 1839198404 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. PT576.200S 2021-07-12T19:18:35.000 -101.57092 -101.57047 -19.15548 -19.15434 -14.40752 -14.34307 -14.31004 -10.31500 -10.26761 -10.26266 -10.24558 -10.24238 -10.23916 -10.23560 -10.22152 -10.21997 -10.21363 -10.20834 -10.20775 -10.18328 -10.16716 -9.48587 -9.48501 -7.25054 -7.24967 -7.24077 -7.24007 -7.23983 -7.23944 -1.12271 -1.08680 -1.02320 -0.92896 -0.91496 -0.89218 -0.85835 -0.84887 -0.82414 -0.78600 -0.76992 -0.74912 -0.73322 -0.66821 -0.66257 -0.63846 -0.63258 -0.61806 -0.61163 -0.59606 -0.55978 -0.54753 -0.53200 -0.51654 -0.50464 -0.49415 -0.48364 -0.48088 -0.46932 -0.46026 -0.45440 -0.45044 -0.44515 -0.43857 -0.43320 -0.42462 -0.41648 -0.40861 -0.39717 -0.38944 -0.38229 -0.37663 -0.36648 -0.35800 -0.35440 -0.33918 -0.33623 -0.33492 -0.32829 -0.30641 -0.29945 -0.28798 -0.28473 -0.27953 -0.27489 -0.26634 -0.05056 -0.04901 -0.01926 -0.01149 -0.00619 0.00270 0.00751 0.01167 0.01682 0.02261 0.02515 0.02882 0.02934 0.03407 0.04013 0.04432 0.04921 0.05186 0.05540 0.05846 0.06091 0.06691 0.07004 0.07325 0.07772 0.08115 0.08553 0.08797 0.09342 0.09456 0.09759 0.10037 0.10381 0.10772 0.11212 0.11498 0.11554 0.12026 0.12438 0.12813 0.13264 0.13605 0.13620 0.13879 0.14522 0.15038 0.15307 0.15952 0.16210 0.16322 0.16586 0.16796 0.17076 0.17376 0.17506 0.17748 0.18282 0.18468 0.18783 0.19103 0.19345 0.19430 0.20018 0.20189 0.20661 0.20767 0.21082 0.21312 0.21454 0.21706 0.22044 0.22555 0.22894 0.23202 0.23414 0.23529 0.23879 0.24094 0.24559 0.24945 0.25218 0.25428 0.25774 0.26206 0.26226 0.26273 0.27139 0.27277 0.27633 0.28007 0.28202 0.28247 0.29194 0.29259 0.29633 0.30204 0.30384 0.31450 0.31922 0.32031 0.32622 0.33200 0.33865 0.34069 0.34958 0.35309 0.35670 0.36574 0.37079 0.37724 0.37802 0.39042 0.39501 0.40357 0.40620 0.41376 0.41915 0.42848 0.43380 0.44170 0.44383 0.45429 0.46067 0.46178 0.46737 0.47144 0.47982 0.48496 0.49072 0.50379 0.50753 0.51467 0.52401 0.53290 0.53705 0.54248 0.55672 0.56877 0.57125 0.57343 0.57969 0.58713 0.59230 0.59812 0.60794 0.61514 0.61794 0.61829 0.62555 0.63377 0.63805 0.64095 0.64622 0.65209 0.65886 0.66330 0.67217 0.67784 0.68034 0.68700 0.69020 0.69867 0.70008 0.70153 0.71118 0.71452 0.71973 0.72551 0.72819 0.73944 0.74430 0.74896 0.76018 0.76419 0.77618 0.77774 0.78341 0.80230 0.80555 0.81631 0.83021 0.83976 0.84865 0.85107 0.85714 0.86026 0.87348 0.87666 0.88440 0.88928 0.89338 0.90185 0.90266 0.91800 0.92277 0.93035 0.93388 0.93685 0.94956 0.95407 0.96122 0.96855 0.97292 0.98119 0.98924 0.99152 0.99778 1.00836 1.02099 1.02977 1.03519 1.05115 1.06564 1.06960 1.07267 1.08821 1.09007 1.09322 1.11588 1.13005 1.14213 1.15246 1.16933 1.18545 1.19272 1.20584 1.21825 1.23297 1.23993 1.25043 1.26680 1.26913 1.27532 1.29935 1.30469 1.31899 1.32530 1.33737 1.34019 1.35204 1.35894 1.36718 1.37964 1.41929 1.42689 1.44155 1.45191 1.46129 1.47293 1.48913 1.50280 1.51008 1.51889 1.52637 1.53371 1.55029 1.55771 1.56088 1.56788 1.57882 1.58490 1.59703 1.60105 1.61002 1.61178 1.62330 1.63220 1.64649 1.65548 1.66130 1.67502 1.67849 1.68460 1.69197 1.70284 1.71117 1.71788 1.71901 1.73371 1.74649 1.75216 1.76622 1.77248 1.77934 1.79371 1.80125 1.80907 1.81630 1.82519 1.84321 1.85532 1.86933 1.87150 1.88262 1.90359 1.90919 1.91887 1.91954 1.93694 1.94510 1.95065 1.96440 1.97385 1.97907 1.99861 2.00249 2.02970 2.03569 2.04630 2.06374 2.07339 2.08107 2.09206 2.11440 2.11976 2.14480 2.17120 2.17967 2.19199 2.21014 2.22916 2.23537 2.24164 2.26479 2.27425 2.29345 2.29987 2.30339 2.31761 2.32302 2.34060 2.34875 2.35716 2.37123 2.38129 2.39038 2.40254 2.42170 2.44469 2.45400 2.46819 2.48449 2.49904 2.51463 2.52055 2.54713 2.55313 2.55869 2.57224 2.57427 2.58247 2.59410 2.60616 2.61321 2.63261 2.64740 2.65179 2.65580 2.66299 2.67663 2.68725 2.69678 2.70788 2.71451 2.72072 2.72793 2.74942 2.75528 2.77116 2.78303 2.78885 2.80525 2.80712 2.82087 2.83168 2.83773 2.84715 2.85806 2.86330 2.87893 2.89889 2.90140 2.91006 2.92228 2.93805 2.94844 2.96214 2.97182 2.99792 3.02405 3.03706 3.06952 3.08004 3.09799 3.10472 3.12755 3.14071 3.14255 3.16168 3.18056 3.19731 3.21133 3.22309 3.24260 3.26366 3.31252 3.37031 3.39263 3.43108 3.45813 3.51293 3.52131 3.55037 3.57974 3.66632 3.66859 3.67571 3.77394 3.79755 3.80346 3.80980 3.82656 3.83705 3.84522 3.84930 3.88655 3.96048 3.98508 4.02720 4.05339 4.05996 4.09871 4.13358 4.15141 4.17332 4.22097 4.26512 4.30302 4.35817 4.46634 4.65274 4.81042 4.81744 5.10462 5.20178 5.28986 5.43554 5.44034 5.51901 5.55656 5.75964 9.76989 9.84671 23.47805 23.73160 23.82776 23.86858 23.87418 23.89745 23.90711 23.93364 23.94843 23.95958 23.98955 24.02968 24.05640 24.14134 25.82407 25.98700 26.10279 26.35194 26.59227 26.80516 35.48639 35.54493 35.68594 49.97503 49.99898 215.76140 215.85453 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 Cl Cl O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.289470 0.436579 0.082825 0.044991 0.183984 -0.094021 -0.113178 -0.576926 0.478760 -0.454184 -0.741366 -0.106037 -0.363742 -0.569497 -0.368189 -0.277355 0.012477 -0.698146 -0.110622 0.561242 -0.054291 0.163494 0.171824 0.193049 0.192407 0.199220 0.142332 0.160663 0.143536 0.161423 0.139332 0.156684 0.166298 0.152383 0.160328 0.134254 0.00000 -1.8395 1.9357 -1.0030 2.8525 -157.3934 -134.8968 -135.2905 5.2489 -2.6507 -4.4657 -14.8665 7.6301 7.2364 5.2489 -2.6507 -4.4657 -62.0657 23.2365 0.4180 6.6900 14.6241 -30.6762 -9.9022 5.1251 0.9259 -7.5991 -7532.7638 -1788.4785 -1233.9481 -17.4978 -289.9218 47.8474 -25.6995 31.3526 -11.3591 -1478.5232 -1334.5160 -519.7846 12.5473 0.8053 33.4818 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FLEROVIO PAULAPLA 2021-07-12T00:00:00.000 0 Wavefunction etaconazole_RR CONF15 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1777.9182408 RMSD=6.043e-09 Dipole=-0.3604117,0.9244357,0.5243981 Quadrupole=5.1279629,-10.915207,5.7872441,-3.3436232,-4.1899859,-1.8924908 PG=C01 [X(C14H15Cl2N3O2)] 0 0.2897342211 0.9792280681 -2.4096178618 0 2.9121124295 4.5165961661 0.6813711795 0 -1.3857035066 -0.5991465928 -0.4457137936 0 -0.4886338386 -1.1368184091 1.5784597821 0 -0.0215373954 -3.0774126697 -0.4903013977 0 0.174385011 -4.0517158787 0.4378637226 0 -1.5005805788 -4.6238619678 -0.9764273751 0 -0.1622273396 -0.7253225008 0.2611126717 0 -2.4681544579 -0.601013808 0.507543713 0 -1.8826671759 -1.469144058 1.6192203925 0 0.6889713534 -1.8164466756 -0.4274108448 0 0.6094281777 0.5982987226 0.3232409513 0 -2.834594289 0.8168651519 0.9433424708 0 -3.1872938844 1.7237507552 -0.236928026 0 0.8508475176 1.4074349477 -0.7948785754 0 1.1220648411 1.0311994934 1.550740186 0 1.5518328311 2.6073523612 -0.6918178715 0 1.8293150496 2.2206015135 1.6792682641 0 -1.0294870229 -3.438421829 -1.317551716 0 2.0330206082 3.0038316481 0.5492085541 0 -0.7309099055 -4.9541263225 0.100208239 0 -3.310677859 -1.0831928484 0.0057981653 0 -2.2571507877 -1.2212949549 2.6130109579 0 -2.0209398351 -2.5367558114 1.4242215165 0 1.59859732 -1.9747541527 0.1490864383 0 0.9465076941 -1.4985976117 -1.436732066 0 -3.6798650083 0.7460363163 1.6379517131 0 -1.9955453262 1.2392146344 1.5062577655 0 -3.4317360635 2.7327897688 0.1035245963 0 -2.3498951847 1.7896076731 -0.9343223891 0 -4.050236393 1.3362943148 -0.7877290538 0 0.9444368057 0.4161894471 2.4223473012 0 1.7155472249 3.2186908004 -1.568231914 0 2.2128122061 2.5366615699 2.6403711392 0 -1.3746183612 -2.8081931651 -2.1211992962 0 -0.8346037802 -5.8826055121 0.6405686335 Gaussian 16 12-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C14H15Cl2N3O2)] 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 0 313.0746999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;5;6;7;3;4;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2897,.9792,-2.4096;2.9121,4.5166,.6814;-1.3857,-.5991,-.4457;-.4886,-1.1368,1.5785;-.0215,-3.0774,-.4903;.1744,-4.0517,.4379;-1.5006,-4.6239,-.9764;-.1622,-.7253,.2611;-2.4682,-.601,.5075;-1.8827,-1.4691,1.6192;.689,-1.8164,-.4274;.6094,.5983,.3232;-2.8346,.8169,.9433;-3.1873,1.7238,-.2369;.8508,1.4074,-.7949;1.1221,1.0312,1.5507;1.5518,2.6074,-.6918;1.8293,2.2206,1.6793;-1.0295,-3.4384,-1.3176;2.033,3.0038,.5492;-.7309,-4.9541,.1002;-3.3107,-1.0832,.0058;-2.2572,-1.2213,2.613;-2.0209,-2.5368,1.4242;1.5986,-1.9748,.1491;.9465,-1.4986,-1.4367;-3.6799,.746,1.638;-1.9955,1.2392,1.5063;-3.4317,2.7328,.1035;-2.3499,1.7896,-.9343;-4.0502,1.3363,-.7877;.9444,.4162,2.4223;1.7155,3.2187,-1.5682;2.2128,2.5367,2.6404;-1.3746,-2.8082,-2.1212;-.8346,-5.8826,.6406; oldchk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RR/gas/CONF15/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 etaconazole_RR CONF15 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 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2033.4113705207 36 36 36 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 -0.0463356529 0.000000 5.379968 0.000000 3.025769 6.775866 0.000000 4.581296 6.658148 2.278399 0.000000 4.498555 8.224846 2.829265 2.874693 0.000000 5.782029 8.998356 3.890350 3.199559 1.359832 0.000000 6.054245 10.284363 4.061181 4.439702 2.194400 2.265630 0.000000 3.200401 6.091461 1.418597 1.418194 2.473205 3.348050 4.303639 0.000000 4.314272 7.427477 1.442360 2.313536 3.621351 4.346863 4.395643 2.322387 0.000000 5.190895 7.726484 2.295174 1.433677 3.240434 3.506671 4.103124 2.314658 1.527177 0.000000 3.450266 6.802881 2.405500 2.423255 1.448728 2.451515 3.602379 1.545689 3.509823 3.304942 0.000000 2.777738 4.558911 2.450656 2.406646 3.817175 4.671727 5.780332 1.533390 3.308146 3.487753 2.529980 0.000000 4.585862 6.839684 2.456390 3.118298 5.013384 5.745655 5.921708 3.159957 1.527933 2.566869 4.607473 3.506221 0.000000 4.167088 6.770969 2.947061 4.331426 5.756508 6.716565 6.609391 3.923905 2.544785 3.916876 5.253067 3.999441 1.529666 0.000000 1.762269 4.011859 3.024970 3.728293 4.579048 5.637338 6.476011 2.586521 4.092181 4.644856 3.248792 1.401134 4.117362 4.088759 0.000000 4.047210 4.013485 3.596215 2.701004 4.728041 5.288915 6.726408 2.529410 4.079467 3.909581 3.494244 1.398912 4.008743 4.716562 2.391033 0.000000 2.682260 2.716840 4.355608 4.830785 5.901920 6.893238 7.854215 3.866885 5.281324 5.809863 4.514913 2.440239 5.012019 4.842210 1.393486 2.774531 0.000000 4.542060 2.727607 4.775235 4.081093 6.016780 6.604684 8.061489 3.828299 5.272826 5.234180 4.694277 2.441065 4.925862 5.393054 2.782093 1.389748 2.418392 0.000000 4.737994 9.100231 2.991400 3.738554 1.353009 2.215157 1.320441 3.256567 3.667645 3.637389 2.525124 4.655465 5.145631 5.698412 5.224095 5.730078 6.603495 7.012719 0.000000 3.986568 1.754630 5.065471 4.956116 6.502563 7.297100 8.543747 4.336900 5.766908 6.040285 5.098562 2.804330 5.350873 5.432154 2.398455 2.392527 1.388843 1.389957 7.373356 0.000000 6.522702 10.163855 4.437638 4.100703 2.091403 1.322087 1.364042 4.269903 4.704629 3.972284 3.484175 5.716264 6.200057 7.123309 6.616086 6.431305 7.938147 7.779775 2.096796 8.436232 0.000000 4.801123 8.398640 2.035606 3.231110 3.878334 4.598312 4.096042 3.178993 1.092745 2.188905 4.089318 4.277314 2.171604 2.820119 4.915547 5.148467 6.144168 6.335226 3.535844 6.749383 4.652767 0.000000 6.046133 7.960899 3.240723 2.050630 4.251316 4.319134 5.003392 3.188435 2.205054 1.090544 4.275278 4.095271 2.697282 4.202453 5.308821 4.197767 6.331571 5.423811 4.676765 6.365261 4.751591 2.815413 0.000000 5.692072 8.639248 2.766679 2.081244 2.820517 2.843845 3.223337 2.844104 2.188012 1.094047 3.360209 4.237872 3.484258 4.719292 5.359870 4.756552 6.610913 6.125517 3.051770 6.920864 3.043168 2.405867 1.788702 0.000000 4.121420 6.644267 3.339481 2.664916 2.061434 2.534865 4.229593 2.161974 4.307450 3.812629 1.088499 2.762134 5.298789 6.060751 3.590181 3.350742 4.658863 4.471655 3.346667 5.013496 3.782281 4.991633 4.637393 3.878513 0.000000 2.741802 6.673269 2.688929 3.358854 2.079783 3.260168 3.995923 2.170236 4.030606 4.164606 1.089074 2.758279 5.032182 5.376930 2.977608 3.918633 4.216650 4.931658 2.771584 5.039478 4.137221 4.514098 5.171145 4.250714 1.779541 0.000000 5.674056 7.654171 3.378514 3.705757 5.703647 6.270078 6.357678 4.053931 2.135558 2.852594 5.469806 4.488689 1.096349 2.171112 5.184927 4.811180 6.021876 5.703255 5.767945 6.238595 6.599458 2.479174 2.616343 3.684350 6.122221 5.991276 0.000000 4.541385 5.958756 2.749849 2.814521 5.149391 5.817560 6.386265 2.961562 2.146446 2.713063 4.503640 2.931926 1.095105 2.166503 3.664080 3.124859 4.391723 3.952545 5.548644 4.501018 6.475627 3.061785 2.710618 3.776947 5.008929 4.981213 1.759972 0.000000 4.820810 6.615156 3.948381 5.080468 6.763175 7.690605 7.682186 4.761624 3.493704 4.727917 6.160980 4.575515 2.175463 1.092621 4.572113 5.072174 5.048194 5.515792 6.773043 5.489596 8.147586 3.819153 4.828246 5.612726 6.889652 6.280609 2.522543 2.502213 0.000000 3.130632 6.142935 2.621936 4.282796 5.413529 6.509681 6.469598 3.541162 2.794286 4.166335 4.742921 3.429034 2.169513 1.091757 3.226493 4.336499 3.993870 4.947970 5.405796 4.783843 7.012084 3.171737 4.653784 4.938457 5.561905 4.683053 3.078060 2.526841 1.771186 0.000000 4.646866 7.794028 3.310988 4.939651 5.983284 6.955585 6.485354 4.524041 2.816714 4.285119 5.703481 4.846789 2.178119 1.094611 4.901605 5.684560 5.745256 6.437173 5.674817 6.447798 7.167688 2.651519 4.617516 4.900131 6.614377 5.781459 2.523788 3.081161 1.768354 1.765826 0.000000 4.908517 4.869916 3.832262 2.275450 4.649934 4.949074 6.552244 2.683037 4.043137 3.491706 3.629194 2.133458 4.077876 5.084551 3.367769 1.081429 3.855924 2.142680 5.721997 3.374842 6.086001 5.117994 3.601093 4.302278 3.363369 4.308005 4.701940 3.187489 5.467583 4.899605 6.008156 0.000000 2.784972 2.859553 5.045165 5.807800 6.619692 7.697949 8.497020 4.735798 6.033436 6.714372 5.263833 3.415790 5.725431 5.295759 2.150913 3.855558 1.081036 3.399321 7.205220 2.151862 8.692743 6.800494 7.278640 7.486072 5.471264 4.781373 6.745673 5.209896 5.433728 4.355679 6.115297 4.936937 0.000000 5.623719 2.871732 5.683883 4.681872 6.805238 7.239678 8.839888 4.684253 6.025397 5.819122 5.539217 3.420114 5.595884 6.172586 3.864071 2.154865 3.397849 1.081981 7.866338 2.150240 8.439777 7.110082 5.839825 6.718872 5.190051 5.874488 6.239778 4.547511 6.191525 5.844213 7.240064 2.480466 4.292409 0.000000 4.147025 8.937729 2.772591 4.155230 2.136150 3.239531 2.150121 3.388754 3.602465 4.005235 2.847961 4.638525 4.966286 5.232092 4.948065 5.870051 6.319445 7.070892 1.078032 7.247256 3.155003 3.353814 5.070489 3.614058 3.832601 2.751574 5.663738 5.470421 6.315348 4.847640 5.110171 6.034772 6.795456 8.006852 0.000000 7.592927 11.053639 5.422053 4.849931 3.131940 2.100311 2.154678 5.214753 5.530045 4.640564 4.471634 6.647409 6.998181 8.010107 7.618789 7.242766 8.919065 8.592865 3.137873 9.338114 1.079266 5.437668 5.257565 3.635411 4.629614 5.167888 7.282113 7.267567 9.014352 7.977421 8.030744 6.783402 9.706475 9.174422 4.167852 0.000000 C14H15Cl2N3O2 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 0 313.0746999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;5;6;7;3;4;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8998,-.1921,2.4833;-5.3882,-.7824,-.4236;1.1045,.918,.5069;1.0974,.1218,-1.6278;2.7961,-1.3267,.1834;3.5431,-1.7905,-.8539;4.842,-.6664,.6233;.6703,-.161,-.3053;1.494,2.0099,-.3511;1.9723,1.2569,-1.5906;1.3531,-1.4543,.1951;-.8549,-.3188,-.2912;.3299,2.9662,-.606;-.2756,3.5157,.6868;-1.6206,-.3405,.882;-1.5359,-.4664,-1.5042;-3.0067,-.4795,.8483;-2.9166,-.6123,-1.5647;3.5915,-.6542,1.0469;-3.6425,-.6117,-.3794;4.7578,-1.3732,-.5403;2.311,2.5211,.1639;1.8402,1.8122,-2.5198;3.0116,.9281,-1.4973;1.0857,-2.2766,-.4661;1.0204,-1.6766,1.208;.7002,3.785,-1.2339;-.4352,2.441,-1.1876;-1.1126,4.1849,.474;-.6379,2.7016,1.3176;.4669,4.078,1.2619;-.9577,-.4526,-2.418;-3.5756,-.4826,1.7676;-3.4217,-.7209,-2.5154;3.211,-.1796,1.937;5.6108,-1.5917,-1.1643; 0.4827904 0.1573029 0.1512620 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= 568 RedAO= T EigKep= 2.50D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 7.78D-07 NBFU= 565 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= 581 581 581 581 581 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.91824079600 -1777.91824080 1 1.772275370003e+03 -8.251658387590e+03 2.668099741923e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1840250880 LenX= 1839545914 LenY= 1839198404 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.9692 249.50 0.0039 0.000 82 86 0.12093 83 86 -0.39059 84 87 0.20281 85 86 0.15287 85 87 0.50162 -1777.73562435 2 Singlet-A 5.3687 230.94 0.0804 0.000 81 86 -0.14851 82 86 -0.13323 83 87 0.13184 84 86 -0.31950 85 86 0.55721 85 87 -0.14772 3 Singlet-A 5.4842 226.08 0.0043 0.000 81 86 0.12671 81 87 0.14943 82 86 0.11722 83 87 0.25701 84 86 0.29890 84 87 0.45049 85 86 0.10435 85 87 -0.24495 4 Singlet-A 5.5351 224.00 0.0620 0.000 81 86 -0.18760 81 87 0.13902 82 86 -0.16638 82 87 0.13978 83 86 -0.22812 83 87 -0.12866 84 86 -0.32015 84 87 0.34691 85 86 -0.28536 85 87 -0.12104 5 Singlet-A 5.6946 217.72 0.0082 0.000 80 86 0.10319 81 86 0.31772 82 86 0.37184 83 86 0.22767 83 87 -0.18265 84 86 -0.36572 84 87 0.13190 6 Singlet-A 5.7489 215.67 0.0078 0.000 79 87 0.10615 81 87 0.35091 82 87 0.39935 83 86 0.10944 83 87 0.30803 84 86 -0.10778 84 87 -0.19620 85 87 0.19194 7 Singlet-A 5.8010 213.73 0.0022 0.000 84 88 0.23121 85 88 0.61267 85 89 0.20437 8 Singlet-A 5.8798 210.86 0.0009 0.000 81 86 0.46458 81 89 0.15175 82 86 -0.39388 82 88 0.13275 82 89 -0.20111 9 Singlet-A 6.0229 205.85 0.0086 0.000 81 87 0.52191 82 87 -0.44670 10 Singlet-A 6.0289 205.65 0.0072 0.000 80 86 0.67695 83 86 -0.11401 PT35953.800S 2021-07-12T20:33:32.000 -101.57092 -101.57047 -19.15548 -19.15434 -14.40752 -14.34307 -14.31004 -10.31500 -10.26761 -10.26266 -10.24558 -10.24238 -10.23916 -10.23560 -10.22152 -10.21997 -10.21363 -10.20834 -10.20775 -10.18328 -10.16716 -9.48587 -9.48501 -7.25054 -7.24967 -7.24077 -7.24007 -7.23983 -7.23944 -1.12271 -1.08680 -1.02320 -0.92896 -0.91496 -0.89218 -0.85835 -0.84887 -0.82414 -0.78600 -0.76992 -0.74912 -0.73322 -0.66821 -0.66257 -0.63846 -0.63258 -0.61806 -0.61163 -0.59606 -0.55978 -0.54753 -0.53200 -0.51654 -0.50464 -0.49415 -0.48364 -0.48088 -0.46932 -0.46026 -0.45440 -0.45044 -0.44515 -0.43857 -0.43320 -0.42462 -0.41648 -0.40861 -0.39717 -0.38944 -0.38229 -0.37663 -0.36648 -0.35800 -0.35440 -0.33918 -0.33623 -0.33492 -0.32829 -0.30641 -0.29945 -0.28798 -0.28473 -0.27953 -0.27489 -0.26634 -0.05056 -0.04901 -0.01926 -0.01149 -0.00619 0.00270 0.00751 0.01167 0.01682 0.02261 0.02515 0.02882 0.02934 0.03407 0.04013 0.04432 0.04921 0.05186 0.05540 0.05846 0.06091 0.06691 0.07004 0.07325 0.07772 0.08115 0.08553 0.08797 0.09342 0.09456 0.09759 0.10037 0.10381 0.10772 0.11212 0.11498 0.11554 0.12026 0.12438 0.12813 0.13264 0.13605 0.13620 0.13879 0.14522 0.15038 0.15307 0.15952 0.16210 0.16322 0.16586 0.16796 0.17076 0.17376 0.17506 0.17748 0.18282 0.18468 0.18783 0.19103 0.19345 0.19430 0.20018 0.20189 0.20661 0.20767 0.21082 0.21312 0.21454 0.21706 0.22044 0.22555 0.22894 0.23202 0.23414 0.23529 0.23879 0.24094 0.24559 0.24945 0.25218 0.25428 0.25774 0.26206 0.26226 0.26273 0.27139 0.27277 0.27633 0.28007 0.28202 0.28247 0.29194 0.29259 0.29633 0.30204 0.30384 0.31450 0.31922 0.32031 0.32622 0.33200 0.33865 0.34069 0.34958 0.35309 0.35670 0.36574 0.37079 0.37724 0.37802 0.39042 0.39501 0.40357 0.40620 0.41376 0.41915 0.42848 0.43380 0.44170 0.44383 0.45429 0.46067 0.46178 0.46737 0.47144 0.47982 0.48496 0.49072 0.50379 0.50753 0.51467 0.52401 0.53290 0.53705 0.54248 0.55672 0.56877 0.57125 0.57343 0.57969 0.58713 0.59230 0.59812 0.60794 0.61514 0.61794 0.61829 0.62555 0.63377 0.63805 0.64095 0.64622 0.65209 0.65886 0.66330 0.67217 0.67784 0.68034 0.68700 0.69020 0.69867 0.70008 0.70153 0.71118 0.71452 0.71973 0.72551 0.72819 0.73944 0.74430 0.74896 0.76018 0.76419 0.77618 0.77774 0.78341 0.80230 0.80555 0.81631 0.83021 0.83976 0.84865 0.85107 0.85714 0.86026 0.87348 0.87666 0.88440 0.88928 0.89338 0.90185 0.90266 0.91800 0.92277 0.93035 0.93388 0.93685 0.94956 0.95407 0.96122 0.96855 0.97292 0.98119 0.98924 0.99152 0.99778 1.00836 1.02099 1.02977 1.03519 1.05115 1.06564 1.06960 1.07267 1.08821 1.09007 1.09322 1.11588 1.13005 1.14213 1.15246 1.16933 1.18545 1.19272 1.20584 1.21825 1.23297 1.23993 1.25043 1.26680 1.26913 1.27532 1.29935 1.30469 1.31899 1.32530 1.33737 1.34019 1.35204 1.35894 1.36718 1.37964 1.41929 1.42689 1.44155 1.45191 1.46129 1.47293 1.48913 1.50280 1.51008 1.51889 1.52637 1.53371 1.55029 1.55771 1.56088 1.56788 1.57882 1.58490 1.59703 1.60105 1.61002 1.61178 1.62330 1.63220 1.64649 1.65548 1.66130 1.67502 1.67849 1.68460 1.69197 1.70284 1.71117 1.71788 1.71901 1.73371 1.74649 1.75216 1.76622 1.77248 1.77934 1.79371 1.80125 1.80907 1.81630 1.82519 1.84321 1.85532 1.86933 1.87150 1.88262 1.90359 1.90919 1.91887 1.91954 1.93694 1.94510 1.95065 1.96440 1.97385 1.97907 1.99861 2.00249 2.02970 2.03569 2.04630 2.06374 2.07339 2.08107 2.09206 2.11440 2.11976 2.14480 2.17120 2.17967 2.19199 2.21014 2.22916 2.23537 2.24164 2.26479 2.27425 2.29345 2.29987 2.30339 2.31761 2.32302 2.34060 2.34875 2.35716 2.37123 2.38129 2.39038 2.40254 2.42170 2.44469 2.45400 2.46819 2.48449 2.49904 2.51463 2.52055 2.54713 2.55313 2.55869 2.57224 2.57427 2.58247 2.59410 2.60616 2.61321 2.63261 2.64740 2.65179 2.65580 2.66299 2.67663 2.68725 2.69678 2.70788 2.71451 2.72072 2.72793 2.74942 2.75528 2.77116 2.78303 2.78885 2.80525 2.80712 2.82087 2.83168 2.83773 2.84715 2.85806 2.86330 2.87893 2.89889 2.90140 2.91006 2.92228 2.93805 2.94844 2.96214 2.97182 2.99792 3.02405 3.03706 3.06952 3.08004 3.09799 3.10472 3.12755 3.14071 3.14255 3.16168 3.18056 3.19731 3.21133 3.22309 3.24260 3.26366 3.31252 3.37031 3.39263 3.43108 3.45813 3.51293 3.52131 3.55037 3.57974 3.66632 3.66859 3.67571 3.77394 3.79755 3.80346 3.80980 3.82656 3.83705 3.84522 3.84930 3.88655 3.96048 3.98508 4.02720 4.05339 4.05996 4.09871 4.13358 4.15141 4.17332 4.22097 4.26512 4.30302 4.35817 4.46634 4.65274 4.81042 4.81744 5.10462 5.20178 5.28986 5.43554 5.44034 5.51901 5.55656 5.75964 9.76989 9.84671 23.47805 23.73160 23.82776 23.86858 23.87418 23.89745 23.90711 23.93364 23.94843 23.95958 23.98955 24.02968 24.05640 24.14134 25.82407 25.98700 26.10279 26.35194 26.59227 26.80516 35.48639 35.54493 35.68594 49.97503 49.99898 215.76140 215.85453 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 Cl Cl O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.289470 0.436579 0.082825 0.044991 0.183984 -0.094021 -0.113178 -0.576926 0.478760 -0.454184 -0.741366 -0.106037 -0.363742 -0.569497 -0.368189 -0.277355 0.012477 -0.698146 -0.110622 0.561242 -0.054291 0.163494 0.171824 0.193049 0.192407 0.199220 0.142332 0.160663 0.143536 0.161423 0.139332 0.156684 0.166298 0.152383 0.160328 0.134254 -0.00000 -1.8395 1.9357 -1.0030 2.8525 -157.3934 -134.8968 -135.2905 5.2489 -2.6507 -4.4657 -14.8665 7.6301 7.2364 5.2489 -2.6507 -4.4657 -62.0657 23.2365 0.4180 6.6900 14.6241 -30.6762 -9.9022 5.1251 0.9259 -7.5991 -7532.7638 -1788.4785 -1233.9481 -17.4978 -289.9218 47.8474 -25.6995 31.3526 -11.3591 -1478.5232 -1334.5160 -519.7846 12.5473 0.8053 33.4818 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FLEROVIO PAULAPLA 2021-07-12T00:00:00.000 0 Electronic spectrum etaconazole_RR CONF15 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1777.9182408 RMSD=5.712e-09 PG=C01 [X(C14H15Cl2N3O2)] 0 0.2897342211 0.9792280681 -2.4096178618 0 2.9121124295 4.5165961661 0.6813711795 0 -1.3857035066 -0.5991465928 -0.4457137936 0 -0.4886338386 -1.1368184091 1.5784597821 0 -0.0215373954 -3.0774126697 -0.4903013977 0 0.174385011 -4.0517158787 0.4378637226 0 -1.5005805788 -4.6238619678 -0.9764273751 0 -0.1622273396 -0.7253225008 0.2611126717 0 -2.4681544579 -0.601013808 0.507543713 0 -1.8826671759 -1.469144058 1.6192203925 0 0.6889713534 -1.8164466756 -0.4274108448 0 0.6094281777 0.5982987226 0.3232409513 0 -2.834594289 0.8168651519 0.9433424708 0 -3.1872938844 1.7237507552 -0.236928026 0 0.8508475176 1.4074349477 -0.7948785754 0 1.1220648411 1.0311994934 1.550740186 0 1.5518328311 2.6073523612 -0.6918178715 0 1.8293150496 2.2206015135 1.6792682641 0 -1.0294870229 -3.438421829 -1.317551716 0 2.0330206082 3.0038316481 0.5492085541 0 -0.7309099055 -4.9541263225 0.100208239 0 -3.310677859 -1.0831928484 0.0057981653 0 -2.2571507877 -1.2212949549 2.6130109579 0 -2.0209398351 -2.5367558114 1.4242215165 0 1.59859732 -1.9747541527 0.1490864383 0 0.9465076941 -1.4985976117 -1.436732066 0 -3.6798650083 0.7460363163 1.6379517131 0 -1.9955453262 1.2392146344 1.5062577655 0 -3.4317360635 2.7327897688 0.1035245963 0 -2.3498951847 1.7896076731 -0.9343223891 0 -4.050236393 1.3362943148 -0.7877290538 0 0.9444368057 0.4161894471 2.4223473012 0 1.7155472249 3.2186908004 -1.568231914 0 2.2128122061 2.5366615699 2.6403711392 0 -1.3746183612 -2.8081931651 -2.1211992962 0 -0.8346037802 -5.8826055121 0.6405686335 Gaussian 16 12-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C14H15Cl2N3O2)] 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 0 313.0746999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;5;6;7;3;4;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2897,.9792,-2.4096;2.9121,4.5166,.6814;-1.3857,-.5991,-.4457;-.4886,-1.1368,1.5785;-.0215,-3.0774,-.4903;.1744,-4.0517,.4379;-1.5006,-4.6239,-.9764;-.1622,-.7253,.2611;-2.4682,-.601,.5075;-1.8827,-1.4691,1.6192;.689,-1.8164,-.4274;.6094,.5983,.3232;-2.8346,.8169,.9433;-3.1873,1.7238,-.2369;.8508,1.4074,-.7949;1.1221,1.0312,1.5507;1.5518,2.6074,-.6918;1.8293,2.2206,1.6793;-1.0295,-3.4384,-1.3176;2.033,3.0038,.5492;-.7309,-4.9541,.1002;-3.3107,-1.0832,.0058;-2.2572,-1.2213,2.613;-2.0209,-2.5368,1.4242;1.5986,-1.9748,.1491;.9465,-1.4986,-1.4367;-3.6799,.746,1.638;-1.9955,1.2392,1.5063;-3.4317,2.7328,.1035;-2.3499,1.7896,-.9343;-4.0502,1.3363,-.7877;.9444,.4162,2.4223;1.7155,3.2187,-1.5682;2.2128,2.5367,2.6404;-1.3746,-2.8082,-2.1212;-.8346,-5.8826,.6406; oldchk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RR/gas/CONF15/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 etaconazole_RR CONF15 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 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1096 A 970 A 970 1417 1096 85 85 2033.4113705207 36 36 36 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 -0.0463356529 0.000000 5.379968 0.000000 3.025769 6.775866 0.000000 4.581296 6.658148 2.278399 0.000000 4.498555 8.224846 2.829265 2.874693 0.000000 5.782029 8.998356 3.890350 3.199559 1.359832 0.000000 6.054245 10.284363 4.061181 4.439702 2.194400 2.265630 0.000000 3.200401 6.091461 1.418597 1.418194 2.473205 3.348050 4.303639 0.000000 4.314272 7.427477 1.442360 2.313536 3.621351 4.346863 4.395643 2.322387 0.000000 5.190895 7.726484 2.295174 1.433677 3.240434 3.506671 4.103124 2.314658 1.527177 0.000000 3.450266 6.802881 2.405500 2.423255 1.448728 2.451515 3.602379 1.545689 3.509823 3.304942 0.000000 2.777738 4.558911 2.450656 2.406646 3.817175 4.671727 5.780332 1.533390 3.308146 3.487753 2.529980 0.000000 4.585862 6.839684 2.456390 3.118298 5.013384 5.745655 5.921708 3.159957 1.527933 2.566869 4.607473 3.506221 0.000000 4.167088 6.770969 2.947061 4.331426 5.756508 6.716565 6.609391 3.923905 2.544785 3.916876 5.253067 3.999441 1.529666 0.000000 1.762269 4.011859 3.024970 3.728293 4.579048 5.637338 6.476011 2.586521 4.092181 4.644856 3.248792 1.401134 4.117362 4.088759 0.000000 4.047210 4.013485 3.596215 2.701004 4.728041 5.288915 6.726408 2.529410 4.079467 3.909581 3.494244 1.398912 4.008743 4.716562 2.391033 0.000000 2.682260 2.716840 4.355608 4.830785 5.901920 6.893238 7.854215 3.866885 5.281324 5.809863 4.514913 2.440239 5.012019 4.842210 1.393486 2.774531 0.000000 4.542060 2.727607 4.775235 4.081093 6.016780 6.604684 8.061489 3.828299 5.272826 5.234180 4.694277 2.441065 4.925862 5.393054 2.782093 1.389748 2.418392 0.000000 4.737994 9.100231 2.991400 3.738554 1.353009 2.215157 1.320441 3.256567 3.667645 3.637389 2.525124 4.655465 5.145631 5.698412 5.224095 5.730078 6.603495 7.012719 0.000000 3.986568 1.754630 5.065471 4.956116 6.502563 7.297100 8.543747 4.336900 5.766908 6.040285 5.098562 2.804330 5.350873 5.432154 2.398455 2.392527 1.388843 1.389957 7.373356 0.000000 6.522702 10.163855 4.437638 4.100703 2.091403 1.322087 1.364042 4.269903 4.704629 3.972284 3.484175 5.716264 6.200057 7.123309 6.616086 6.431305 7.938147 7.779775 2.096796 8.436232 0.000000 4.801123 8.398640 2.035606 3.231110 3.878334 4.598312 4.096042 3.178993 1.092745 2.188905 4.089318 4.277314 2.171604 2.820119 4.915547 5.148467 6.144168 6.335226 3.535844 6.749383 4.652767 0.000000 6.046133 7.960899 3.240723 2.050630 4.251316 4.319134 5.003392 3.188435 2.205054 1.090544 4.275278 4.095271 2.697282 4.202453 5.308821 4.197767 6.331571 5.423811 4.676765 6.365261 4.751591 2.815413 0.000000 5.692072 8.639248 2.766679 2.081244 2.820517 2.843845 3.223337 2.844104 2.188012 1.094047 3.360209 4.237872 3.484258 4.719292 5.359870 4.756552 6.610913 6.125517 3.051770 6.920864 3.043168 2.405867 1.788702 0.000000 4.121420 6.644267 3.339481 2.664916 2.061434 2.534865 4.229593 2.161974 4.307450 3.812629 1.088499 2.762134 5.298789 6.060751 3.590181 3.350742 4.658863 4.471655 3.346667 5.013496 3.782281 4.991633 4.637393 3.878513 0.000000 2.741802 6.673269 2.688929 3.358854 2.079783 3.260168 3.995923 2.170236 4.030606 4.164606 1.089074 2.758279 5.032182 5.376930 2.977608 3.918633 4.216650 4.931658 2.771584 5.039478 4.137221 4.514098 5.171145 4.250714 1.779541 0.000000 5.674056 7.654171 3.378514 3.705757 5.703647 6.270078 6.357678 4.053931 2.135558 2.852594 5.469806 4.488689 1.096349 2.171112 5.184927 4.811180 6.021876 5.703255 5.767945 6.238595 6.599458 2.479174 2.616343 3.684350 6.122221 5.991276 0.000000 4.541385 5.958756 2.749849 2.814521 5.149391 5.817560 6.386265 2.961562 2.146446 2.713063 4.503640 2.931926 1.095105 2.166503 3.664080 3.124859 4.391723 3.952545 5.548644 4.501018 6.475627 3.061785 2.710618 3.776947 5.008929 4.981213 1.759972 0.000000 4.820810 6.615156 3.948381 5.080468 6.763175 7.690605 7.682186 4.761624 3.493704 4.727917 6.160980 4.575515 2.175463 1.092621 4.572113 5.072174 5.048194 5.515792 6.773043 5.489596 8.147586 3.819153 4.828246 5.612726 6.889652 6.280609 2.522543 2.502213 0.000000 3.130632 6.142935 2.621936 4.282796 5.413529 6.509681 6.469598 3.541162 2.794286 4.166335 4.742921 3.429034 2.169513 1.091757 3.226493 4.336499 3.993870 4.947970 5.405796 4.783843 7.012084 3.171737 4.653784 4.938457 5.561905 4.683053 3.078060 2.526841 1.771186 0.000000 4.646866 7.794028 3.310988 4.939651 5.983284 6.955585 6.485354 4.524041 2.816714 4.285119 5.703481 4.846789 2.178119 1.094611 4.901605 5.684560 5.745256 6.437173 5.674817 6.447798 7.167688 2.651519 4.617516 4.900131 6.614377 5.781459 2.523788 3.081161 1.768354 1.765826 0.000000 4.908517 4.869916 3.832262 2.275450 4.649934 4.949074 6.552244 2.683037 4.043137 3.491706 3.629194 2.133458 4.077876 5.084551 3.367769 1.081429 3.855924 2.142680 5.721997 3.374842 6.086001 5.117994 3.601093 4.302278 3.363369 4.308005 4.701940 3.187489 5.467583 4.899605 6.008156 0.000000 2.784972 2.859553 5.045165 5.807800 6.619692 7.697949 8.497020 4.735798 6.033436 6.714372 5.263833 3.415790 5.725431 5.295759 2.150913 3.855558 1.081036 3.399321 7.205220 2.151862 8.692743 6.800494 7.278640 7.486072 5.471264 4.781373 6.745673 5.209896 5.433728 4.355679 6.115297 4.936937 0.000000 5.623719 2.871732 5.683883 4.681872 6.805238 7.239678 8.839888 4.684253 6.025397 5.819122 5.539217 3.420114 5.595884 6.172586 3.864071 2.154865 3.397849 1.081981 7.866338 2.150240 8.439777 7.110082 5.839825 6.718872 5.190051 5.874488 6.239778 4.547511 6.191525 5.844213 7.240064 2.480466 4.292409 0.000000 4.147025 8.937729 2.772591 4.155230 2.136150 3.239531 2.150121 3.388754 3.602465 4.005235 2.847961 4.638525 4.966286 5.232092 4.948065 5.870051 6.319445 7.070892 1.078032 7.247256 3.155003 3.353814 5.070489 3.614058 3.832601 2.751574 5.663738 5.470421 6.315348 4.847640 5.110171 6.034772 6.795456 8.006852 0.000000 7.592927 11.053639 5.422053 4.849931 3.131940 2.100311 2.154678 5.214753 5.530045 4.640564 4.471634 6.647409 6.998181 8.010107 7.618789 7.242766 8.919065 8.592865 3.137873 9.338114 1.079266 5.437668 5.257565 3.635411 4.629614 5.167888 7.282113 7.267567 9.014352 7.977421 8.030744 6.783402 9.706475 9.174422 4.167852 0.000000 C14H15Cl2N3O2 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 0 313.0746999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;5;6;7;3;4;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8998,-.1921,2.4833;-5.3882,-.7824,-.4236;1.1045,.918,.5069;1.0974,.1218,-1.6278;2.7961,-1.3267,.1834;3.5431,-1.7905,-.8539;4.842,-.6664,.6233;.6703,-.161,-.3053;1.494,2.0099,-.3511;1.9723,1.2569,-1.5906;1.3531,-1.4543,.1951;-.8549,-.3188,-.2912;.3299,2.9662,-.606;-.2756,3.5157,.6868;-1.6206,-.3405,.882;-1.5359,-.4664,-1.5042;-3.0067,-.4795,.8483;-2.9166,-.6123,-1.5647;3.5915,-.6542,1.0469;-3.6425,-.6117,-.3794;4.7578,-1.3732,-.5403;2.311,2.5211,.1639;1.8402,1.8122,-2.5198;3.0116,.9281,-1.4973;1.0857,-2.2766,-.4661;1.0204,-1.6766,1.208;.7002,3.785,-1.2339;-.4352,2.441,-1.1876;-1.1126,4.1849,.474;-.6379,2.7016,1.3176;.4669,4.078,1.2619;-.9577,-.4526,-2.418;-3.5756,-.4826,1.7676;-3.4217,-.7209,-2.5154;3.211,-.1796,1.937;5.6108,-1.5917,-1.1643; 0.4827904 0.1573029 0.1512620 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= 970 RedAO= T EigKep= 1.03D-06 NBF= 970 NBsUse= 967 1.00D-06 EigRej= 4.91D-07 NBFU= 967 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= 1073 1073 1073 1073 1073 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.92223981238 -1777.98766196765 -0.065422155275 -1777.98739803887 0.000263928780 -1777.98819346189 -0.000795423020 -1777.98822023417 -0.000026772275 -1777.98822780155 -0.000007567381 -1777.98822885218 -0.000001050633 -1777.98822891438 -0.000000062199 -1777.98822892599 -0.000000011607 -1777.98822892730 -0.000000001319 -1777.98822892740 -0.000000000100 -1777.98822892737 0.000000000039 -1777.98822893 12 1.771960430947e+03 -8.251802991771e+03 2.668489297029e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1840250880 LenX= 1837829746 LenY= 1836627434 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. PT27682S 2021-07-12T21:31:15.000 -101.56894 -101.56835 -19.15462 -19.15352 -14.40589 -14.34165 -14.30877 -10.31219 -10.26525 -10.26035 -10.24302 -10.24005 -10.23631 -10.23309 -10.21957 -10.21778 -10.21137 -10.20644 -10.20582 -10.18151 -10.16589 -9.48400 -9.48306 -7.24793 -7.24698 -7.23928 -7.23862 -7.23829 -7.23788 -1.11819 -1.08239 -1.01987 -0.92569 -0.91170 -0.88879 -0.85530 -0.84611 -0.82147 -0.78409 -0.76772 -0.74678 -0.73093 -0.66614 -0.66022 -0.63613 -0.63022 -0.61608 -0.60962 -0.59415 -0.55760 -0.54552 -0.53030 -0.51405 -0.50266 -0.49218 -0.48157 -0.47933 -0.46706 -0.45825 -0.45241 -0.44885 -0.44382 -0.43715 -0.43199 -0.42290 -0.41506 -0.40652 -0.39530 -0.38831 -0.38164 -0.37598 -0.36602 -0.35738 -0.35333 -0.33854 -0.33562 -0.33408 -0.32750 -0.30551 -0.29871 -0.28727 -0.28407 -0.27884 -0.27389 -0.26531 -0.05114 -0.04955 -0.02058 -0.01201 -0.00690 0.00205 0.00642 0.01045 0.01525 0.02132 0.02401 0.02768 0.02836 0.03208 0.03901 0.04259 0.04782 0.04972 0.05349 0.05735 0.05916 0.06459 0.06898 0.07131 0.07625 0.07955 0.08378 0.08655 0.09106 0.09178 0.09538 0.09847 0.10228 0.10505 0.11016 0.11272 0.11332 0.11702 0.12088 0.12631 0.12954 0.13225 0.13324 0.13487 0.14151 0.14554 0.14958 0.15471 0.15738 0.15811 0.15942 0.16383 0.16548 0.16818 0.17077 0.17122 0.17715 0.17920 0.18299 0.18450 0.18637 0.18816 0.19354 0.19405 0.19879 0.20099 0.20333 0.20487 0.20810 0.21044 0.21290 0.21668 0.22040 0.22213 0.22481 0.22663 0.22957 0.23150 0.23627 0.24148 0.24279 0.24532 0.24798 0.25032 0.25183 0.25366 0.25817 0.26132 0.26380 0.26713 0.26887 0.27324 0.27567 0.27982 0.28450 0.28601 0.28930 0.29041 0.30103 0.30165 0.30535 0.30906 0.31087 0.31675 0.32090 0.32461 0.32992 0.33382 0.33804 0.34324 0.34842 0.35107 0.35204 0.35356 0.35632 0.36298 0.37047 0.37274 0.37839 0.38077 0.38715 0.38819 0.39148 0.39328 0.39641 0.40214 0.40669 0.40710 0.41697 0.41988 0.42255 0.42876 0.43182 0.43297 0.43733 0.44265 0.45172 0.45418 0.45758 0.46402 0.46807 0.46949 0.47252 0.47467 0.47625 0.48104 0.48224 0.49574 0.49830 0.50688 0.51237 0.51402 0.51618 0.52794 0.53057 0.53104 0.53890 0.54116 0.54220 0.54913 0.55083 0.55209 0.55422 0.55879 0.56250 0.57017 0.57164 0.57566 0.57688 0.58329 0.58677 0.58949 0.59336 0.59467 0.59977 0.60268 0.60693 0.61202 0.61417 0.61699 0.62088 0.62321 0.63057 0.63384 0.64121 0.64561 0.65226 0.65710 0.66121 0.66994 0.67173 0.67487 0.67711 0.68322 0.68860 0.69528 0.69819 0.70259 0.70649 0.71283 0.71787 0.72066 0.72400 0.72643 0.73377 0.73605 0.74913 0.75182 0.75694 0.76196 0.76631 0.77030 0.77832 0.78023 0.78311 0.78648 0.78905 0.80062 0.80183 0.81318 0.81925 0.82727 0.82817 0.83566 0.84295 0.84595 0.86327 0.86451 0.86989 0.88135 0.88367 0.89039 0.89245 0.90367 0.90916 0.91178 0.91509 0.91622 0.91907 0.92584 0.93087 0.94205 0.94889 0.96140 0.97079 0.97464 0.98091 0.98882 0.99435 1.00145 1.00846 1.01136 1.02087 1.02845 1.03462 1.03781 1.04211 1.05617 1.05988 1.06423 1.06717 1.07356 1.08059 1.08422 1.08769 1.09379 1.09747 1.09844 1.11187 1.11659 1.12388 1.12754 1.13358 1.13464 1.13998 1.14122 1.14728 1.15089 1.15606 1.15813 1.16304 1.16765 1.17262 1.17389 1.17882 1.18360 1.19097 1.19779 1.20104 1.20568 1.21184 1.21664 1.22142 1.22407 1.22639 1.23100 1.23753 1.23923 1.24457 1.25338 1.25681 1.26435 1.27225 1.27684 1.27863 1.28827 1.29357 1.29602 1.29712 1.30161 1.30691 1.31536 1.31771 1.31964 1.32596 1.33228 1.33639 1.34298 1.35107 1.35853 1.36038 1.36378 1.37633 1.37754 1.38011 1.38996 1.39652 1.39871 1.40628 1.41335 1.41661 1.42055 1.42452 1.43207 1.43355 1.44103 1.44863 1.45809 1.46588 1.47314 1.47775 1.48323 1.48812 1.49050 1.50027 1.51189 1.51943 1.52353 1.52927 1.53325 1.54964 1.55349 1.55667 1.56057 1.56769 1.57984 1.58246 1.59657 1.60051 1.60740 1.61467 1.61903 1.62575 1.63352 1.63940 1.64608 1.65335 1.66271 1.68213 1.68645 1.69387 1.70071 1.70451 1.70839 1.72311 1.72908 1.73570 1.74393 1.74955 1.75222 1.76691 1.76952 1.78860 1.79739 1.80817 1.82256 1.83627 1.84006 1.85147 1.85718 1.87438 1.87964 1.88532 1.89845 1.90522 1.91526 1.92038 1.93118 1.93361 1.94006 1.94705 1.96073 1.96818 1.98944 2.00068 2.00460 2.01460 2.03134 2.03609 2.04093 2.04896 2.05506 2.07063 2.07658 2.07981 2.08823 2.09362 2.10108 2.10570 2.11041 2.12408 2.12709 2.14127 2.14723 2.15026 2.16682 2.17229 2.18416 2.19539 2.19815 2.20547 2.20775 2.20829 2.22311 2.23650 2.24744 2.25406 2.26402 2.27510 2.28485 2.29663 2.29969 2.31400 2.31732 2.32532 2.35127 2.35742 2.35921 2.36564 2.37428 2.38479 2.38944 2.39944 2.41429 2.41864 2.42318 2.44349 2.45430 2.46484 2.47274 2.48195 2.51141 2.51649 2.53133 2.54258 2.55890 2.57109 2.57958 2.58489 2.61205 2.62831 2.65562 2.65846 2.67684 2.69215 2.69965 2.71700 2.72796 2.73677 2.75190 2.76493 2.77626 2.78720 2.79369 2.80390 2.81677 2.82089 2.82372 2.82862 2.84346 2.85679 2.86126 2.86632 2.87167 2.87419 2.88473 2.88866 2.90055 2.90387 2.91869 2.92331 2.93350 2.94337 2.95359 2.95533 2.95859 2.97086 2.97504 2.98430 2.98828 2.99164 3.00809 3.02609 3.02771 3.03670 3.05045 3.06437 3.06591 3.08778 3.09315 3.09899 3.11015 3.12745 3.13699 3.14273 3.14855 3.16447 3.16705 3.17154 3.17793 3.18216 3.19292 3.19508 3.20199 3.20873 3.21799 3.22073 3.22911 3.24189 3.24618 3.25958 3.26526 3.28432 3.28936 3.29306 3.30389 3.30759 3.31174 3.32329 3.33026 3.33855 3.34859 3.36307 3.36746 3.37112 3.38145 3.39203 3.40077 3.40657 3.41069 3.42260 3.43063 3.43538 3.45147 3.46431 3.46672 3.47614 3.49028 3.49938 3.50835 3.52075 3.52714 3.53880 3.55685 3.56310 3.57628 3.59081 3.60022 3.61661 3.62029 3.63682 3.64372 3.65335 3.65972 3.66973 3.68269 3.69916 3.70235 3.71957 3.73034 3.73709 3.73967 3.76009 3.78483 3.79152 3.80455 3.81774 3.83050 3.83999 3.84933 3.86563 3.87940 3.89626 3.90183 3.91307 3.92710 3.95784 3.96371 3.97402 3.97627 4.00571 4.01666 4.02467 4.03939 4.05571 4.06359 4.07377 4.08126 4.08762 4.10212 4.11100 4.12693 4.14558 4.16131 4.16729 4.17115 4.18176 4.18737 4.19604 4.22254 4.22430 4.22868 4.23682 4.23826 4.25720 4.26581 4.27601 4.29195 4.30984 4.32002 4.32521 4.33687 4.34631 4.36004 4.36102 4.36423 4.37659 4.38987 4.39286 4.41173 4.41566 4.41943 4.42706 4.44115 4.45060 4.46996 4.48075 4.48834 4.50108 4.50656 4.52434 4.53315 4.54017 4.55117 4.56012 4.56301 4.57376 4.58256 4.58796 4.60704 4.61698 4.63268 4.64094 4.65820 4.66305 4.69013 4.70677 4.70916 4.73152 4.74169 4.76139 4.76702 4.79252 4.81111 4.85302 4.86433 4.88280 4.90066 4.90653 4.92310 4.93154 4.95943 4.97117 4.99464 5.02895 5.05606 5.11136 5.11796 5.13323 5.13871 5.14701 5.19295 5.22747 5.23959 5.24464 5.26208 5.27567 5.28014 5.30064 5.31786 5.33314 5.39511 5.40976 5.42795 5.44650 5.45612 5.48960 5.50382 5.51289 5.53693 5.56123 5.58675 5.59886 5.63725 5.66732 5.70261 5.70931 5.72193 5.76047 5.76411 5.79659 5.80805 5.81320 5.82320 5.84656 5.85118 5.86649 5.87772 5.88388 5.91609 5.92820 5.95924 5.99093 5.99584 6.03211 6.07593 6.11588 6.13054 6.17986 6.20341 6.25043 6.41951 6.46632 6.51529 6.54570 6.58128 6.67663 6.71206 7.08389 7.10972 7.14258 7.17198 7.18891 7.19088 7.19528 7.22364 7.25748 7.25964 7.26822 7.28521 7.30364 7.32802 7.35618 7.37196 7.38558 7.38638 7.39357 7.40832 7.41869 7.43139 7.43890 7.45308 7.45715 7.48350 7.51718 7.56323 7.57965 7.60360 7.61238 7.62861 7.68412 7.70985 7.72704 7.76702 7.80109 7.81755 7.82684 7.83035 7.83946 7.87313 7.89738 7.93350 7.95600 7.95856 7.96766 7.97962 8.00937 8.03713 8.05451 8.12422 8.13762 8.16552 8.22548 8.24702 8.26542 8.27674 8.30138 8.35141 8.38604 8.40994 8.45168 8.45703 8.66642 8.67719 8.69982 8.78809 8.87503 9.34680 10.02841 10.10725 10.19931 10.45172 10.50437 10.53638 10.56047 10.58689 10.67356 10.70927 10.79565 10.91949 10.99166 11.09238 11.29157 11.48866 12.28761 14.51661 14.53878 14.55459 14.60580 14.63321 14.71695 14.93341 14.96239 15.03139 15.28814 23.98254 24.29075 24.39500 24.42064 24.47396 24.50657 24.54494 24.90406 24.93495 24.98514 25.14553 25.31927 25.38135 25.75900 26.03325 26.29188 27.09870 27.29157 28.12573 28.51045 36.17646 36.22504 36.33983 50.35674 50.41131 216.03450 216.13641 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 Cl Cl O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.657834 -0.300184 -0.529938 -0.716322 -0.273980 -0.611288 -0.877126 1.066987 0.285570 -0.255737 -0.184710 0.401460 -0.196632 -0.683756 0.856812 -0.184152 -1.051384 -0.605584 0.379550 1.157233 0.476369 0.122593 0.151305 0.174658 0.173374 0.199287 0.131805 0.161522 0.142562 0.209608 0.147818 0.172500 0.156374 0.153117 0.227109 0.181013 -0.00000 -1.8184 1.8691 -0.9632 2.7799 -156.9009 -134.5487 -134.9036 5.0733 -2.4779 -4.2364 -14.7831 7.5690 7.2142 5.0733 -2.4779 -4.2364 -60.5391 21.9194 0.5047 6.0040 14.1386 -29.5901 -9.3631 4.8935 1.1373 -7.1854 -7508.2588 -1787.0121 -1233.6967 -18.9477 -282.5973 47.4177 -25.2871 30.5616 -10.8654 -1474.5632 -1331.7826 -518.9603 12.6772 1.2875 32.5719 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FLEROVIO PAULAPLA 2021-07-12T00:00:00.000 0 Single Point etaconazole_RR CONF15 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1777.9882289 RMSD=9.700e-09 Dipole=-0.3413251,0.9079224,0.5053435 Quadrupole=5.0366358,-10.7856762,5.7490404,-3.407195,-3.9810734,-1.8237285 PG=C01 [X(C14H15Cl2N3O2)] 0 0.2897342211 0.9792280681 -2.4096178618 0 2.9121124295 4.5165961661 0.6813711795 0 -1.3857035066 -0.5991465928 -0.4457137936 0 -0.4886338386 -1.1368184091 1.5784597821 0 -0.0215373954 -3.0774126697 -0.4903013977 0 0.174385011 -4.0517158787 0.4378637226 0 -1.5005805788 -4.6238619678 -0.9764273751 0 -0.1622273396 -0.7253225008 0.2611126717 0 -2.4681544579 -0.601013808 0.507543713 0 -1.8826671759 -1.469144058 1.6192203925 0 0.6889713534 -1.8164466756 -0.4274108448 0 0.6094281777 0.5982987226 0.3232409513 0 -2.834594289 0.8168651519 0.9433424708 0 -3.1872938844 1.7237507552 -0.236928026 0 0.8508475176 1.4074349477 -0.7948785754 0 1.1220648411 1.0311994934 1.550740186 0 1.5518328311 2.6073523612 -0.6918178715 0 1.8293150496 2.2206015135 1.6792682641 0 -1.0294870229 -3.438421829 -1.317551716 0 2.0330206082 3.0038316481 0.5492085541 0 -0.7309099055 -4.9541263225 0.100208239 0 -3.310677859 -1.0831928484 0.0057981653 0 -2.2571507877 -1.2212949549 2.6130109579 0 -2.0209398351 -2.5367558114 1.4242215165 0 1.59859732 -1.9747541527 0.1490864383 0 0.9465076941 -1.4985976117 -1.436732066 0 -3.6798650083 0.7460363163 1.6379517131 0 -1.9955453262 1.2392146344 1.5062577655 0 -3.4317360635 2.7327897688 0.1035245963 0 -2.3498951847 1.7896076731 -0.9343223891 0 -4.050236393 1.3362943148 -0.7877290538 0 0.9444368057 0.4161894471 2.4223473012 0 1.7155472249 3.2186908004 -1.568231914 0 2.2128122061 2.5366615699 2.6403711392 0 -1.3746183612 -2.8081931651 -2.1211992962 0 -0.8346037802 -5.8826055121 0.6405686335