Gaussian 16 GINC-BELVIS27 APULGAR Optimization enoxystrobin CONF26 gas EM64L-G16RevC.01 29-Apr-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 50 50 105 105 756 (5D, 7F) 6-311+G(d,p) 144 144 C1[X(C22H22ClNO4)] C1[X(C22H22ClNO4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 377.6926999999997 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;6;2;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:7.3681,-1.1798,.3358;-2.3156,2.104,-1.1547;-1.1454,-1.6726,-.1721;-3.3527,.7876,3.101;.0304,-.9809,1.5975;-1.13,1.6272,-.7131;-3.9685,.6114,-.1691;-3.4844,-.487,.5489;-3.3051,1.9627,-.1457;-5.1013,.4519,-.9633;-4.1552,-1.7041,.4555;-2.278,-.4099,1.4068;-5.758,-.7627,-1.054;-5.2814,-1.8481,-.3357;-1.009,-1.0276,.9806;-2.2745,.1861,2.605;3.4364,.4026,-1.2328;-.1995,1.6058,-1.5902;2.1891,.9416,-1.7683;1.0638,1.1125,-1.0642;4.6211,.5742,-1.9497;3.4998,-.2969,-.0233;-.3181,2.0213,-3.0226;5.8313,.0966,-1.4771;4.7016,-.7799,.4593;5.8657,-.5766,-.2676;-.0035,-2.3365,-.6897;-3.2076,1.3758,4.3772;-4.0458,2.7328,-.3687;-2.8714,2.1903,.8282;-5.4766,1.3018,-1.5212;-3.7852,-2.5511,1.0188;-6.6379,-.8599,-1.6762;-5.7862,-2.8037,-.3887;-1.3673,.2027,3.205;2.2146,1.2226,-2.8167;1.0412,.873,-.0079;4.5999,1.1031,-2.8949;2.6004,-.4876,.5493;.3748,2.8357,-3.2399;-.0554,1.1901,-3.6788;-1.3201,2.3496,-3.2794;6.7395,.2475,-2.0437;4.7324,-1.3204,1.3953;.3953,-3.0669,.0151;.7867,-1.6329,-.9532;-.3397,-2.8469,-1.5884;-2.4388,2.1529,4.38;-2.9615,.6322,5.1395;-4.1633,1.829,4.6282; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-3605250/Gau-7179.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-3605250/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/enoxystrobin/gas/CONF2 #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 enoxystrobin CONF26 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 35 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 2 3 3 4 4 5 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 16 17 17 17 18 18 19 19 20 21 21 22 22 23 23 23 24 24 25 25 27 27 27 28 28 28 26 6 9 15 27 16 28 15 18 8 9 10 11 12 29 30 13 31 14 32 15 16 14 33 34 35 19 21 22 20 23 20 36 37 24 38 25 39 40 41 42 26 43 26 44 45 46 47 48 49 50 1.7278 1.3521 1.4202 1.3279 1.4186 1.3305 1.4126 1.2096 1.2789 1.3986 1.5055 1.3926 1.3928 1.4824 1.0915 1.0902 1.3837 1.0838 1.3838 1.0824 1.4743 1.3383 1.3861 1.0821 1.0821 1.0878 1.4605 1.3952 1.3987 1.4547 1.4962 1.3383 1.0857 1.0834 1.3842 1.0833 1.3822 1.0832 1.0911 1.0911 1.0853 1.3847 1.0811 1.3874 1.0812 1.0906 1.0903 1.0868 1.0931 1.093 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 6 15 16 2 8 8 9 7 7 11 2 2 2 7 7 29 7 7 13 8 8 14 8 8 15 10 10 14 11 11 13 3 3 5 4 4 12 19 19 21 6 6 20 17 17 20 18 18 19 17 17 24 17 17 25 18 18 18 40 40 41 21 21 26 22 22 26 1 1 24 3 3 3 45 45 46 4 4 4 48 48 49 2 3 4 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 9 27 28 18 9 10 10 11 12 12 7 29 30 29 30 30 13 31 31 14 32 32 15 16 16 14 33 33 13 34 34 5 12 12 12 35 35 21 22 22 20 23 23 20 36 36 19 37 37 24 38 38 25 39 39 40 41 42 41 42 42 26 43 43 26 44 44 24 25 25 45 46 47 46 47 47 48 49 50 49 50 50 110.1093 117.4745 116.2197 114.8271 122.9832 118.9662 118.0405 119.0227 122.5442 118.4328 112.6639 104.9186 109.6767 109.3329 112.121 107.7672 121.5985 119.0411 119.3602 121.4108 118.962 119.6268 120.7576 122.9189 116.309 119.3546 120.163 120.4816 119.6453 119.9763 120.3783 123.349 111.4752 125.1678 122.2103 117.599 120.1858 119.4337 122.7051 117.8592 112.9265 126.4658 120.6073 124.9141 115.4345 119.6489 125.6839 114.1642 120.1515 121.6337 119.4533 118.9095 121.0744 120.5004 118.4165 110.3407 110.1888 112.5628 107.2156 108.267 108.0863 119.1915 120.4903 120.3181 119.6955 120.1123 120.1904 119.7612 119.7056 120.5314 111.8392 111.6909 105.8139 108.8657 109.4458 109.1072 111.7465 111.7131 106.9691 108.8739 108.7504 108.6912 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 9 6 6 6 27 27 15 15 15 28 28 16 16 16 2 2 9 9 10 10 8 8 8 10 10 10 8 8 9 9 7 7 12 12 7 7 11 11 7 7 31 31 8 8 32 32 8 8 16 16 8 8 15 15 10 10 33 33 21 21 22 22 19 19 22 22 19 19 21 21 6 6 23 23 6 6 6 20 20 20 17 17 36 36 17 17 38 38 17 17 39 39 21 21 43 43 22 22 44 44 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 6 9 9 9 15 15 27 27 27 16 16 28 28 28 18 18 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 23 23 23 23 23 23 20 20 20 20 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 18 7 29 30 5 12 45 46 47 12 35 48 49 50 20 23 11 12 11 12 2 29 30 2 29 30 13 31 13 31 14 32 14 32 15 16 15 16 14 33 14 33 13 34 13 34 3 5 3 5 4 35 4 35 11 34 11 34 20 36 20 36 24 38 24 38 25 39 25 39 19 37 19 37 40 41 42 40 41 42 18 37 18 37 26 43 26 43 26 44 26 44 1 25 1 25 1 24 1 24 174.3443 -86.1953 154.9543 39.4455 0.1022 -178.9172 57.3048 -64.9923 176.4007 179.9946 -0.8137 60.4266 -61.8301 179.3438 178.7882 -1.4241 -179.2791 0.5411 -0.4607 179.3594 89.4032 -154.355 -34.9032 -89.4255 26.8163 146.2681 0.2084 -179.9146 179.0854 -1.0376 0.3565 -179.4337 -179.4711 0.7387 -106.3077 75.1292 73.5135 -105.0496 0.1625 179.8381 -179.7141 -0.0386 0.0144 -179.8114 179.8032 -0.0226 -3.2101 177.7919 175.4443 -3.5537 -1.8179 179.0108 179.5595 0.3883 -0.2738 179.5514 -179.9482 -0.1231 -164.2092 15.2155 16.3218 -164.2535 179.1981 -0.1218 -1.3072 179.3728 -179.2776 1.8108 1.2454 -177.6661 177.615 -2.1584 -2.1866 178.04 120.217 -121.5778 -0.8495 -60.0102 58.195 178.9233 -177.8405 1.9204 2.7573 -177.4818 0.4753 -179.4615 179.7989 -0.1379 -0.3616 -179.8725 178.5721 -0.9387 179.967 0.4567 -0.096 -179.6064 179.9774 -0.512 -0.5121 178.9984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 784 A 756 A 1201 784 2684.3068209232 50 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= 756 RedAO= T EigKep= 1.13D-06 NBF= 756 NBsUse= 751 1.00D-06 EigRej= 8.55D-07 NBFU= 751 Berny optimization. local minimum Step number 24 out of a maximum of 243 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00035 0.00230 0.00752 0.00984 0.01101 0.01283 0.01319 0.01420 0.01578 0.01677 0.01745 0.01860 0.01913 0.01984 0.02138 0.02151 0.02195 0.02221 0.02227 0.02233 0.02241 0.02245 0.02264 0.02272 0.02280 0.02283 0.02285 0.02294 0.02296 0.02298 0.02396 0.02627 0.02806 0.02885 0.03514 0.03790 0.05895 0.07040 0.07229 0.07493 0.08619 0.09474 0.10213 0.10285 0.10701 0.10761 0.11655 0.12444 0.14730 0.15520 0.15850 0.15971 0.15993 0.15997 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16005 0.16014 0.16029 0.16038 0.16076 0.16117 0.16223 0.16652 0.21687 0.22001 0.22008 0.22163 0.22434 0.22581 0.22927 0.23655 0.24079 0.24451 0.24657 0.24849 0.24995 0.24998 0.25027 0.25117 0.25316 0.25773 0.27841 0.28804 0.30171 0.31610 0.31981 0.32821 0.34329 0.34461 0.34519 0.34634 0.34657 0.34691 0.34706 0.34865 0.35055 0.35140 0.35164 0.35206 0.35322 0.35489 0.35547 0.35587 0.35609 0.35686 0.35728 0.35746 0.35762 0.35832 0.35855 0.36313 0.37172 0.38026 0.39244 0.42058 0.42875 0.43004 0.43187 0.43362 0.43825 0.45535 0.46761 0.47217 0.47573 0.47784 0.48033 0.48189 0.48374 0.50705 0.53627 0.57036 0.58114 0.59160 0.60583 0.73788 0.77477 1.00888 2.00900 -3.49914434e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 3.32563 2.62256 2.73046 2.54705 2.71926 2.53971 2.70645 2.30249 2.43961 2.66100 2.85739 2.64492 2.64614 2.81752 2.06193 2.05802 2.62814 2.05105 2.62741 2.04803 2.79760 2.54047 2.63275 2.04882 2.04902 2.05412 2.76878 2.65403 2.66143 2.75308 2.84135 2.54303 2.05407 2.04882 2.62873 2.05049 2.62448 2.04884 2.06690 2.06730 2.05407 2.62799 2.04562 2.63368 2.04586 2.06206 2.05990 2.05631 2.06851 2.06800 2.05674 1.90458 2.02972 2.02282 1.99565 2.14655 2.07621 2.06000 2.07603 2.14158 2.06558 1.96187 1.81750 1.89700 1.91896 1.96014 1.90231 2.12246 2.07449 2.08623 2.11961 2.07243 2.09114 2.11470 2.15106 2.01742 2.08328 2.09730 2.10260 2.08878 2.09323 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0.00050 0.00047 0.00001 -0.00002 -0.00001 -0.00003 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 3.32566 2.62255 2.73047 2.54706 2.71930 2.53974 2.70646 2.30248 2.43961 2.66099 2.85739 2.64491 2.64614 2.81754 2.06193 2.05802 2.62814 2.05105 2.62741 2.04803 2.79759 2.54046 2.63275 2.04882 2.04902 2.05412 2.76878 2.65403 2.66142 2.75308 2.84135 2.54303 2.05407 2.04882 2.62873 2.05049 2.62449 2.04884 2.06689 2.06731 2.05407 2.62798 2.04561 2.63367 2.04586 2.06206 2.05989 2.05631 2.06850 2.06800 2.05674 1.90458 2.02972 2.02280 1.99564 2.14656 2.07620 2.06000 2.07604 2.14158 2.06557 1.96189 1.81749 1.89698 1.91896 1.96014 1.90233 2.12246 2.07450 2.08622 2.11960 2.07243 2.09114 2.11468 2.15105 2.01744 2.08328 2.09730 2.10260 2.08878 2.09323 2.10117 2.13780 1.95194 2.19345 2.13619 2.04837 2.09836 2.08483 2.14026 2.05791 1.96690 2.19245 2.12324 2.18379 2.01459 2.08477 2.19733 1.98751 2.09736 2.12264 2.08374 2.07677 2.11163 2.10183 2.06946 1.92248 1.91858 1.94133 1.87582 1.90380 1.90048 2.07662 2.10944 2.09712 2.08655 2.10242 2.09417 2.08640 2.08592 2.11083 1.93047 1.92815 1.83752 1.90879 1.93228 1.92595 1.93439 1.93296 1.85430 1.91681 1.91268 1.91168 2.94828 -1.49177 2.71494 0.68908 0.01047 -3.13003 0.96281 -1.15315 3.05080 3.08772 -0.07862 1.03536 -1.09666 3.11193 -3.11727 -0.01253 -3.11066 0.03116 -0.00104 3.14077 1.50863 -2.75853 -0.63714 -1.60127 0.41476 2.53615 0.00155 -3.13839 3.11276 -0.02719 -0.00056 3.13767 3.14082 -0.00413 -1.94530 1.20152 1.19651 -1.93986 -0.00043 3.13904 3.13950 -0.00421 0.00170 -3.13744 -3.13650 0.00755 -0.06736 3.07538 3.06939 -0.07106 -0.03560 3.13142 3.11095 -0.00521 -0.00119 3.13793 -3.14065 -0.00153 -2.91906 0.23124 0.24356 -2.88933 -3.14147 0.00845 -0.01991 3.13000 3.13947 0.02309 0.01859 -3.09779 3.07240 -0.02116 -0.03399 -3.12755 2.15619 -2.06318 0.04310 -1.02536 1.03846 -3.13844 -3.05124 0.03954 0.08133 -3.11108 0.00807 -3.13495 3.14138 -0.00165 -0.00561 -3.13673 3.11123 -0.01989 3.13799 0.00566 -0.00218 -3.13451 -3.13919 -0.00686 -0.00802 3.12431 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000002 0.001567 0.000235 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.587074e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 2 3 3 4 4 5 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 16 17 17 17 18 18 19 19 20 21 21 22 22 23 23 23 24 24 25 25 27 27 27 28 28 28 26 6 9 15 27 16 28 15 18 8 9 10 11 12 29 30 13 31 14 32 15 16 14 33 34 35 19 21 22 20 23 20 36 37 24 38 25 39 40 41 42 26 43 26 44 45 46 47 48 49 50 1.7598 1.3878 1.4449 1.3478 1.439 1.344 1.4322 1.2184 1.291 1.4081 1.5121 1.3996 1.4003 1.491 1.0911 1.0891 1.3908 1.0854 1.3904 1.0838 1.4804 1.3444 1.3932 1.0842 1.0843 1.087 1.4652 1.4045 1.4084 1.4569 1.5036 1.3457 1.087 1.0842 1.3911 1.0851 1.3888 1.0842 1.0938 1.094 1.087 1.3907 1.0825 1.3937 1.0826 1.0912 1.0901 1.0882 1.0946 1.0943 1.0884 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 6 15 16 2 8 8 9 7 7 11 2 2 2 7 7 29 7 7 13 8 8 14 8 8 15 10 10 14 11 11 13 3 3 5 4 4 12 19 19 21 6 6 20 17 17 20 18 18 19 17 17 24 17 17 25 18 18 18 40 40 41 21 21 26 22 22 26 1 1 24 3 3 3 45 45 46 4 4 4 48 48 49 2 3 4 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 9 27 28 18 9 10 10 11 12 12 7 29 30 29 30 30 13 31 31 14 32 32 15 16 16 14 33 33 13 34 34 5 12 12 12 35 35 21 22 22 20 23 23 20 36 36 19 37 37 24 38 38 25 39 39 40 41 42 41 42 42 26 43 43 26 44 44 24 25 25 45 46 47 46 47 47 48 49 50 49 50 50 109.1243 116.2944 115.899 114.342 122.9883 118.9578 118.0295 118.9479 122.7033 118.3488 112.407 104.1348 108.6902 109.9485 112.308 108.9945 121.6083 118.8597 119.5319 121.4447 118.7413 119.8137 121.1633 123.2467 115.5894 119.363 120.1667 120.4702 119.6783 119.933 120.3885 122.4875 111.8374 125.6751 122.3957 117.3637 120.2254 119.4519 122.6283 117.9093 112.6947 125.619 121.652 125.1222 115.4271 119.4488 125.898 113.8756 120.1698 121.6187 119.3899 118.9897 120.9878 120.4262 118.5707 110.1494 109.9267 111.2304 107.4765 109.0789 108.8906 118.9826 120.8617 120.1557 119.5511 120.4597 119.9864 119.5428 119.5149 120.9402 110.6087 110.4759 105.283 109.3646 110.7108 110.3486 110.8329 110.7504 106.2435 109.8249 109.5883 109.5313 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 9 6 6 6 27 27 15 15 15 28 28 16 16 16 2 2 9 9 10 10 8 8 8 10 10 10 8 8 9 9 7 7 12 12 7 7 11 11 7 7 31 31 8 8 32 32 8 8 16 16 8 8 15 15 10 10 33 33 21 21 22 22 19 19 22 22 19 19 21 21 6 6 23 23 6 6 6 20 20 20 17 17 36 36 17 17 38 38 17 17 39 39 21 21 43 43 22 22 44 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 6 9 9 9 15 15 27 27 27 16 16 28 28 28 18 18 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 23 23 23 23 23 23 20 20 20 20 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 18 7 29 30 5 12 45 46 47 12 35 48 49 50 20 23 11 12 11 12 2 29 30 2 29 30 13 31 13 31 14 32 14 32 15 16 15 16 14 33 14 33 13 34 13 34 3 5 3 5 4 35 4 35 11 34 11 34 20 36 20 36 24 38 24 38 25 39 25 39 19 37 19 37 40 41 42 40 41 42 18 37 18 37 26 43 26 43 26 44 26 44 1 25 1 25 1 24 1 168.9157 -85.4777 155.5496 39.4766 0.5979 -179.338 55.1734 -66.0621 174.806 176.9156 -4.5028 59.3049 -62.8501 178.284 -178.6073 -0.7187 -178.2232 1.7922 -0.0566 179.9588 86.4331 -158.0575 -36.5117 -91.7495 23.7599 145.3057 0.0868 -179.818 178.3446 -1.5602 -0.034 179.7746 179.9512 -0.2402 -111.4649 68.8342 68.5504 -111.1505 -0.0249 179.8538 179.8792 -0.2421 0.0967 -179.7624 -179.7099 0.431 -3.8555 176.2111 175.8672 -4.0662 -2.0407 179.4173 178.243 -0.299 -0.0666 179.7919 -179.9449 -0.0865 -167.2509 13.2468 13.9544 -165.5479 -179.992 0.4849 -1.1407 179.3361 179.8773 1.3225 1.065 -177.4898 176.0427 -1.206 -1.941 -179.1898 123.5115 -118.2409 2.4422 -58.7769 59.4708 -179.8462 -174.8235 2.2664 4.6603 -178.2498 0.4625 -179.6197 179.9875 -0.0947 -0.3215 -179.7212 178.2596 -1.1401 179.7935 0.3244 -0.1248 -179.594 -179.8623 -0.393 -0.4597 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0560880661 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 377.6926999999997 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AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;6;2;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-7.3028,-1.3588,.3657;2.4145,1.9994,-1.3392;.8009,-.4217,1.7271;3.5654,-2.267,-1.5916;-.1226,-1.7795,.1879;1.2093,1.3162,-1.2577;3.9443,.5908,-.0295;3.3398,-.4781,.6596;3.4969,1.0443,-1.4008;4.9828,1.2957,.59;3.7976,-.8028,1.9425;2.2275,-1.2841,.0797;5.4299,.9641,1.8645;4.8316,-.0946,2.5444;.8573,-1.2101,.6354;2.3878,-2.1201,-.9608;-3.4572,1.0025,-.2972;.1939,2.0605,-.9721;-2.2444,1.798,-.5048;-1.0457,1.3028,-.8638;-4.6983,1.651,-.1893;-3.4335,-.4003,-.1747;.2376,3.5421,-.7199;-5.8777,.9403,.0082;-4.6042,-1.1206,.024;-5.8204,-.4454,.1102;-.4875,-.2935,2.3549;3.597,-3.2447,-2.6377;4.3039,1.5877,-1.8949;3.1918,.2113,-2.0326;5.4456,2.1212,.0586;3.3275,-1.6237,2.4713;6.2378,1.5244,2.3214;5.1694,-.3695,3.5374;1.544,-2.6917,-1.3385;-2.3535,2.8669,-.3404;-.9303,.2424,-1.0583;-4.7429,2.7322,-.2692;-2.4932,-.9388,-.2107;-.4395,4.061,-1.4045;-.0974,3.7569,.2991;1.2431,3.934,-.8498;-6.8285,1.4522,.0835;-4.5756,-2.1984,.1216;-.891,-1.2754,2.6076;-1.1835,.2243,1.6949;-.3113,.2932,3.2542;2.8672,-3.0044,-3.4173;3.3993,-4.2448,-2.2398;4.6015,-3.2114,-3.0554; 0.3054449 0.0757757 0.0714116 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= 759 758 758 758 759 MxSgAt= 50 MxSgA2= 50. 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= 756 RedAO= T EigKep= 1.14D-06 NBF= 756 NBsUse= 751 1.00D-06 EigRej= 8.36D-07 NBFU= 751 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= 761 761 761 761 761 MxSgAt= 50 MxSgA2= 50. 1 1.18070863e+00 2.30303647e-01 -2.85823109e-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 37 38 39 40 41 42 43 44 45 46 47 48 49 50 17 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.012757811 -0.005145723 0.005096300 -0.010242970 0.009188709 -0.014193537 -0.007560049 -0.004094498 -0.011392364 -0.009638056 0.002471933 -0.003197566 0.014496572 0.000301390 0.005105627 0.007189187 -0.005328672 0.015014376 -0.000003363 0.002354785 0.000090305 0.001372049 -0.000098314 0.001244393 -0.010399041 0.002729353 0.009366615 -0.002361858 0.004084884 -0.003041729 0.000867140 -0.004719655 0.002614409 0.000043238 -0.000881144 -0.001220957 -0.004247324 -0.000458107 -0.003221403 -0.002221860 -0.004674151 -0.000166077 -0.007286609 0.005799959 0.007740301 0.009426067 -0.002815206 0.000050293 -0.004008052 0.001537525 -0.001978701 0.012007849 -0.001328969 -0.005629555 0.003665478 -0.000302266 -0.003373058 -0.004011062 0.000450974 0.003161460 0.001598898 0.002351499 -0.005140677 -0.004274077 -0.001775391 0.004366891 -0.002503335 0.001437917 -0.004616304 0.003789478 0.001539792 -0.003851769 -0.001497569 -0.002445180 0.004832087 -0.005123514 0.002074618 -0.002132674 0.009318186 -0.005954412 -0.006056039 -0.000342047 0.005318685 0.010809474 0.000279557 0.000465000 -0.001227815 0.001836275 -0.000839197 -0.000041154 -0.000197839 0.001165714 -0.000534176 0.000968832 -0.000817876 0.000547417 -0.001287306 -0.000149794 -0.000909537 -0.000759072 -0.001462251 -0.000020384 -0.000121180 0.000097265 -0.000097468 0.000114584 0.000284208 -0.000640319 -0.000870852 -0.000958978 0.000997120 -0.000157524 0.000616715 -0.001148446 -0.000973763 0.000132655 0.000450195 0.001629098 0.001252056 0.000086479 0.000900469 -0.001692135 -0.000733711 -0.002119890 0.000214968 0.001630163 0.001260109 -0.000137268 -0.000231175 0.000611271 -0.000671780 0.000925303 -0.000561311 0.000368088 0.002531718 -0.000276124 0.001952591 0.001145349 -0.001382091 -0.000378231 -0.001144251 0.001489530 0.000975367 -0.001488143 0.000383316 -0.002301718 0.000146595 -0.001577259 0.000264267 -0.000523880 0.015014376 0.004368646 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1667.76178609242 -1667.76178668034 -0.000000587927 -1667.76178667924 0.000000001107 -1667.76178668851 -0.000000009270 -1667.76178668856 -0.000000000053 -1667.76178668900 -0.000000000446 -1667.76178668895 0.000000000050 -1667.76178668895 0.000000000006 -1667.76178668888 0.000000000067 -1667.76178668901 -0.000000000130 -1667.76178669 10 1.661683865546e+03 -9.289168422723e+03 3.269863105315e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773623155 LenY= 3773007715 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) PT327455S 2022-04-29T13:46:48.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Cl O O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.387085 0.324986 0.035683 -0.048249 -0.201399 -0.443563 0.196847 0.273555 -0.414863 -0.098352 -0.065573 0.181391 -0.104112 -0.404108 -0.526996 -0.149679 0.483409 0.110881 -0.364018 -0.128785 -0.226871 -0.847011 -0.662147 -0.621127 -0.304358 0.799816 -0.214975 -0.231629 0.151981 0.153327 0.111790 0.111990 0.122479 0.123920 0.146181 0.123643 0.159881 0.119317 0.176473 0.163930 0.163682 0.175315 0.142827 0.143143 0.165881 0.192562 0.158204 0.149762 0.148185 0.159687 -0.00000 -101.55273 -19.17959 -19.16682 -19.16564 -19.10429 -14.35819 -10.30160 -10.24733 -10.24296 -10.23941 -10.22311 -10.22087 -10.21786 -10.19547 -10.19149 -10.18988 -10.18845 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0.40428 0.40996 0.41239 0.41871 0.42405 0.43072 0.43892 0.44451 0.45182 0.45552 0.45852 0.46389 0.46910 0.47251 0.47737 0.48002 0.48819 0.49040 0.49583 0.49879 0.50175 0.50916 0.51613 0.51751 0.52324 0.52685 0.53295 0.54153 0.54413 0.55061 0.55572 0.55966 0.56176 0.56329 0.57026 0.57897 0.58007 0.58195 0.58500 0.58680 0.59386 0.59967 0.60270 0.60651 0.61626 0.61883 0.62675 0.62692 0.63183 0.63363 0.64142 0.64288 0.64904 0.64933 0.65252 0.66254 0.66752 0.67079 0.67447 0.67644 0.68065 0.68133 0.68583 0.69066 0.69099 0.69408 0.69955 0.70204 0.70501 0.71276 0.71501 0.72172 0.72379 0.72760 0.73461 0.73518 0.74023 0.74512 0.74829 0.75411 0.75675 0.76322 0.76631 0.77462 0.78241 0.78543 0.78802 0.79852 0.80229 0.80621 0.81203 0.81476 0.82157 0.82777 0.83002 0.83787 0.84414 0.85101 0.85830 0.86107 0.86484 0.86977 0.87161 0.87717 0.88257 0.88640 0.89991 0.91005 0.91259 0.91719 0.92381 0.92962 0.94510 0.95052 0.95291 0.95401 0.95769 0.97076 0.97440 0.98466 0.98793 0.99640 0.99873 1.00208 1.00744 1.01695 1.02317 1.02742 1.03246 1.03957 1.04719 1.04912 1.05988 1.06449 1.06918 1.07025 1.08240 1.08331 1.09081 1.09484 1.10088 1.10792 1.11647 1.12344 1.12922 1.13305 1.14064 1.14889 1.15132 1.16410 1.17181 1.18115 1.18775 1.20252 1.21087 1.22033 1.23026 1.24039 1.24541 1.25853 1.28817 1.29647 1.30006 1.30338 1.31357 1.32172 1.32660 1.34194 1.34668 1.35653 1.36224 1.37027 1.37918 1.40435 1.41691 1.42100 1.42708 1.42837 1.44744 1.45391 1.46390 1.46482 1.46887 1.48283 1.49182 1.49509 1.50056 1.50730 1.51244 1.51716 1.52265 1.52638 1.52962 1.53883 1.54391 1.55284 1.56179 1.56319 1.56973 1.57536 1.58075 1.58746 1.58865 1.59566 1.60447 1.60980 1.61748 1.62228 1.62943 1.63439 1.63970 1.64864 1.65532 1.65617 1.66722 1.67789 1.68025 1.68304 1.69019 1.69853 1.70402 1.71172 1.71915 1.72483 1.73001 1.74039 1.74510 1.74738 1.75565 1.75853 1.76304 1.77429 1.77809 1.78281 1.78873 1.79468 1.79932 1.81930 1.82489 1.83172 1.83469 1.84304 1.85133 1.85742 1.87463 1.88478 1.88993 1.89762 1.90278 1.91340 1.91832 1.92323 1.92520 1.92835 1.94331 1.94683 1.95597 1.96446 1.96831 1.97336 1.97757 1.98191 1.98434 1.98892 2.01440 2.01479 2.02318 2.03654 2.04778 2.05832 2.06142 2.06880 2.07703 2.07956 2.08287 2.10169 2.10842 2.11948 2.12677 2.13085 2.13604 2.14207 2.15781 2.16924 2.17607 2.19857 2.21170 2.21603 2.22388 2.23179 2.24354 2.25313 2.26076 2.27173 2.27425 2.29018 2.29603 2.32189 2.32748 2.35046 2.35634 2.37860 2.39648 2.40246 2.40488 2.40987 2.41100 2.43509 2.43853 2.46314 2.46983 2.47327 2.47598 2.48879 2.49967 2.50781 2.51846 2.52442 2.53889 2.54106 2.54442 2.56122 2.56654 2.57007 2.57915 2.59217 2.60192 2.61203 2.61694 2.62562 2.62961 2.63606 2.65864 2.66646 2.67316 2.68365 2.68888 2.70004 2.70505 2.70723 2.71549 2.72578 2.72672 2.74537 2.75158 2.75615 2.76020 2.76524 2.76825 2.76982 2.78003 2.78295 2.78736 2.80292 2.80584 2.81314 2.82342 2.84083 2.84169 2.84445 2.84955 2.85364 2.86587 2.87420 2.88178 2.89423 2.90238 2.90772 2.91559 2.92909 2.93422 2.94093 2.94867 2.95648 2.97787 2.98315 3.00403 3.02988 3.04227 3.05244 3.05759 3.06369 3.06922 3.08465 3.09182 3.12170 3.12535 3.13142 3.14383 3.14760 3.17249 3.18871 3.19380 3.20654 3.20681 3.21908 3.23784 3.24009 3.25522 3.26836 3.29224 3.29687 3.34535 3.35278 3.36667 3.38259 3.38855 3.40593 3.41376 3.44215 3.45604 3.51953 3.54997 3.56327 3.59134 3.59997 3.60356 3.60777 3.63690 3.67185 3.67667 3.74009 3.76649 3.78959 3.79541 3.80238 3.80664 3.84431 3.85742 3.87762 3.89511 3.95302 3.99209 4.01896 4.02525 4.03386 4.04183 4.07641 4.09735 4.11270 4.13083 4.14581 4.16544 4.18251 4.20303 4.30934 4.32985 4.36129 4.41602 4.43165 4.57490 4.79432 4.83494 4.85920 5.02608 5.09913 5.11475 5.14928 5.28246 5.40746 5.45250 5.48250 5.66012 5.78687 5.80232 5.93276 9.78245 23.55950 23.63705 23.74831 23.82486 23.88317 23.89269 23.90234 23.92083 23.92441 23.95297 23.95558 23.97908 23.98284 24.00237 24.02637 24.05891 24.09869 24.09991 24.17062 24.18720 24.22596 24.22880 25.83429 26.13069 26.58608 35.58789 49.91906 49.95859 49.96145 50.06749 215.77325 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Cl O O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.404071 0.274213 0.028706 -0.062062 -0.209432 -0.416632 0.335618 0.119859 -0.401871 -0.192939 -0.090355 0.445331 -0.085499 -0.418646 -0.545777 -0.305759 0.603208 0.098771 -0.379461 -0.225967 -0.319048 -0.839645 -0.625300 -0.552425 -0.305197 0.775258 -0.198297 -0.223108 0.151525 0.161599 0.113847 0.112889 0.124164 0.125367 0.149739 0.123691 0.161323 0.121793 0.190164 0.161647 0.165848 0.178195 0.144578 0.144660 0.166984 0.192373 0.157566 0.152384 0.150873 0.161177 -0.00000 1.18376160e+00 1.29771422e-01 -2.20493365e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0088 0.3298 -0.5604 3.0783 -178.6655 -156.9858 -162.9734 -14.4637 -5.9656 6.9863 -12.4573 9.2225 3.2348 -14.4637 -5.9656 6.9863 159.7475 -25.0791 -1.4819 16.8646 51.2786 -18.9365 54.9559 -38.8944 -31.2982 25.9699 -16242.8331 -2740.4738 -1759.1728 -200.0835 -46.7698 -140.9854 88.2422 -93.8592 63.6780 -2876.5847 -2796.4892 -730.3147 101.5637 -113.1051 -80.3592 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1667.7617867 2.676E-9 3.343E-6 -11.243565,-0.7813944,12.0249594,1.2125179,-9.3051638,2.7756811 C01 [X(C22H22Cl1N1O4)] -1.1557085 0.3520524 0.0845373 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AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;6;2;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:7.2241,-1.4722,.3511;-2.4088,2.2323,-1.0959;-1.0236,-1.6666,-.2313;-3.2719,.8648,3.0243;.1499,-.8764,1.5191;-1.1834,1.7856,-.6216;-3.9955,.6038,-.1631;-3.4138,-.501,.4878;-3.4192,1.9998,-.0896;-5.1382,.4044,-.9464;-3.9977,-1.7642,.3318;-2.1967,-.3842,1.341;-5.7101,-.8547,-1.0939;-5.1341,-1.9466,-.4482;-.9069,-.9772,.921;-2.1861,.2481,2.5273;3.3504,.393,-1.1716;-.2532,1.7353,-1.5153;2.1255,1.0001,-1.6989;1.0075,1.2317,-.9866;4.5306,.4482,-1.9308;3.3944,-.2741,.0679;-.4121,2.0969,-2.9661;5.7185,-.1133,-1.4739;4.5741,-.8397,.534;5.7307,-.7521,-.2387;.1736,-2.2972,-.7209;-3.1248,1.4352,4.3297;-4.1937,2.7346,-.3149;-2.9948,2.2208,.8887;-5.5835,1.2566,-1.4498;-3.545,-2.6128,.8313;-6.5969,-.9822,-1.7046;-5.5682,-2.9351,-.549;-1.2722,.2957,3.1139;2.1523,1.2652,-2.7527;.9775,.9981,.0717;4.5211,.9468,-2.8945;2.4977,-.3764,.6686;.3085,2.872,-3.2423;-.2107,1.2229,-3.5924;-1.4169,2.4554,-3.1746;6.6227,-.0583,-2.0666;4.5973,-1.3545,1.4861;.6016,-2.9519,.04;.9101,-1.5466,-1.0076;-.1398,-2.8714,-1.5905;-2.3247,2.1821,4.3403;-2.9166,.6578,5.0713;-4.0742,1.9142,4.5614; Gaussian 16 GINC-BELVIS27 APULGAR Optimization enoxystrobin CONF26 gas EM64L-G16RevC.01 144 C1[X(C22H22ClNO4)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 377.6926999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;6;2;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:7.2241,-1.4722,.3511;-2.4088,2.2323,-1.0959;-1.0236,-1.6666,-.2313;-3.2719,.8648,3.0243;.1499,-.8764,1.5191;-1.1834,1.7856,-.6216;-3.9955,.6038,-.1631;-3.4138,-.501,.4878;-3.4192,1.9998,-.0896;-5.1382,.4044,-.9464;-3.9977,-1.7642,.3318;-2.1967,-.3842,1.341;-5.7101,-.8547,-1.0939;-5.1341,-1.9466,-.4482;-.9069,-.9772,.921;-2.1861,.2481,2.5273;3.3504,.393,-1.1716;-.2532,1.7353,-1.5153;2.1255,1.0001,-1.6989;1.0075,1.2317,-.9866;4.5306,.4482,-1.9308;3.3944,-.2741,.0679;-.4121,2.0969,-2.9661;5.7185,-.1133,-1.4739;4.5741,-.8397,.534;5.7307,-.7521,-.2387;.1736,-2.2972,-.7209;-3.1248,1.4352,4.3297;-4.1937,2.7346,-.3149;-2.9948,2.2208,.8887;-5.5835,1.2566,-1.4498;-3.545,-2.6128,.8313;-6.5969,-.9822,-1.7046;-5.5682,-2.9351,-.549;-1.2722,.2957,3.1139;2.1523,1.2652,-2.7527;.9775,.9981,.0717;4.5211,.9468,-2.8945;2.4977,-.3764,.6686;.3085,2.872,-3.2423;-.2107,1.2229,-3.5924;-1.4169,2.4554,-3.1746;6.6227,-.0583,-2.0666;4.5973,-1.3545,1.4861;.6016,-2.9519,.04;.9101,-1.5466,-1.0076;-.1398,-2.8714,-1.5905;-2.3247,2.1821,4.3403;-2.9166,.6578,5.0713;-4.0742,1.9142,4.5614; Optimization enoxystrobin CONF26 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 35 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/C3/enoxystrobin/gas/CONF26/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 2 3 3 4 4 5 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 16 17 17 17 18 18 19 19 20 21 21 22 22 23 23 23 24 24 25 25 27 27 27 28 28 28 26 6 9 15 27 16 28 15 18 8 9 10 11 12 29 30 13 31 14 32 15 16 14 33 34 35 19 21 22 20 23 20 36 37 24 38 25 39 40 41 42 26 43 26 44 45 46 47 48 49 50 1.7598 1.3878 1.4449 1.3478 1.439 1.344 1.4322 1.2184 1.291 1.4081 1.5121 1.3996 1.4003 1.491 1.0911 1.0891 1.3908 1.0854 1.3904 1.0838 1.4804 1.3444 1.3932 1.0842 1.0843 1.087 1.4652 1.4045 1.4084 1.4569 1.5036 1.3457 1.087 1.0842 1.3911 1.0851 1.3888 1.0842 1.0938 1.094 1.087 1.3907 1.0825 1.3937 1.0826 1.0912 1.0901 1.0882 1.0946 1.0943 1.0884 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 6 15 16 2 8 8 9 7 7 11 2 2 2 7 7 29 7 7 13 8 8 14 8 8 15 10 10 14 11 11 13 3 3 5 4 4 12 19 19 21 6 6 20 17 17 20 18 18 19 17 17 24 17 17 25 18 18 18 40 40 41 21 21 26 22 22 26 1 1 24 3 3 3 45 45 46 4 4 4 48 48 49 2 3 4 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 9 27 28 18 9 10 10 11 12 12 7 29 30 29 30 30 13 31 31 14 32 32 15 16 16 14 33 33 13 34 34 5 12 12 12 35 35 21 22 22 20 23 23 20 36 36 19 37 37 24 38 38 25 39 39 40 41 42 41 42 42 26 43 43 26 44 44 24 25 25 45 46 47 46 47 47 48 49 50 49 50 50 109.1243 116.2944 115.899 114.342 122.9883 118.9578 118.0295 118.9479 122.7033 118.3488 112.407 104.1348 108.6902 109.9485 112.308 108.9945 121.6083 118.8597 119.5319 121.4447 118.7413 119.8137 121.1633 123.2467 115.5894 119.363 120.1667 120.4702 119.6783 119.933 120.3885 122.4875 111.8374 125.6751 122.3957 117.3637 120.2254 119.4519 122.6283 117.9093 112.6947 125.619 121.652 125.1222 115.4271 119.4488 125.898 113.8756 120.1698 121.6187 119.3899 118.9897 120.9878 120.4262 118.5707 110.1494 109.9267 111.2304 107.4765 109.0789 108.8906 118.9826 120.8617 120.1557 119.5511 120.4597 119.9864 119.5428 119.5149 120.9402 110.6087 110.4759 105.283 109.3646 110.7108 110.3486 110.8329 110.7504 106.2435 109.8249 109.5883 109.5313 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 9 6 6 6 27 27 15 15 15 28 28 16 16 16 2 2 9 9 10 10 8 8 8 10 10 10 8 8 9 9 7 7 12 12 7 7 11 11 7 7 31 31 8 8 32 32 8 8 16 16 8 8 15 15 10 10 33 33 21 21 22 22 19 19 22 22 19 19 21 21 6 6 23 23 6 6 6 20 20 20 17 17 36 36 17 17 38 38 17 17 39 39 21 21 43 43 22 22 44 44 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 6 9 9 9 15 15 27 27 27 16 16 28 28 28 18 18 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 23 23 23 23 23 23 20 20 20 20 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 18 7 29 30 5 12 45 46 47 12 35 48 49 50 20 23 11 12 11 12 2 29 30 2 29 30 13 31 13 31 14 32 14 32 15 16 15 16 14 33 14 33 13 34 13 34 3 5 3 5 4 35 4 35 11 34 11 34 20 36 20 36 24 38 24 38 25 39 25 39 19 37 19 37 40 41 42 40 41 42 18 37 18 37 26 43 26 43 26 44 26 44 1 25 1 25 1 24 1 24 168.9157 -85.4777 155.5496 39.4766 0.5979 -179.338 55.1734 -66.0621 174.806 176.9156 -4.5028 59.3049 -62.8501 178.284 -178.6073 -0.7187 -178.2232 1.7922 -0.0566 179.9588 86.4331 -158.0575 -36.5117 -91.7495 23.7599 145.3057 0.0868 -179.818 178.3446 -1.5602 -0.034 179.7746 179.9512 -0.2402 -111.4649 68.8342 68.5504 -111.1505 -0.0249 179.8538 179.8792 -0.2421 0.0967 -179.7624 -179.7099 0.431 -3.8555 176.2111 175.8672 -4.0662 -2.0407 179.4173 178.243 -0.299 -0.0666 179.7919 -179.9449 -0.0865 -167.2509 13.2468 13.9544 -165.5479 -179.992 0.4849 -1.1407 179.3361 179.8773 1.3225 1.065 -177.4898 176.0427 -1.206 -1.941 -179.1898 123.5115 -118.2409 2.4422 -58.7769 59.4708 -179.8462 -174.8235 2.2664 4.6603 -178.2498 0.4625 -179.6197 179.9875 -0.0947 -0.3215 -179.7212 178.2596 -1.1401 179.7935 0.3244 -0.1248 -179.594 -179.8623 -0.393 -0.4597 179.0096 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00033 0.00202 0.00270 0.00335 0.00557 0.00570 0.00821 0.00867 0.01059 0.01207 0.01563 0.01701 0.01708 0.01727 0.01783 0.01809 0.01952 0.02039 0.02100 0.02120 0.02180 0.02224 0.02288 0.02437 0.02485 0.02508 0.02635 0.02655 0.02720 0.02784 0.02817 0.02833 0.02907 0.03068 0.04213 0.04561 0.05460 0.05587 0.05742 0.06129 0.08265 0.08399 0.08577 0.08614 0.08801 0.09789 0.09873 0.11068 0.11153 0.11344 0.11612 0.11856 0.11910 0.12100 0.12176 0.12239 0.12374 0.12586 0.12700 0.12877 0.13499 0.13513 0.14181 0.14502 0.15047 0.15876 0.17521 0.18143 0.18277 0.18355 0.18430 0.18560 0.18650 0.18744 0.18759 0.19161 0.19329 0.19542 0.19607 0.19820 0.20039 0.20644 0.21606 0.22804 0.23166 0.23649 0.24169 0.24384 0.25116 0.25394 0.26266 0.26808 0.28320 0.30158 0.30720 0.31091 0.32686 0.32793 0.32977 0.33053 0.33101 0.33581 0.33733 0.33782 0.33924 0.34410 0.34488 0.34673 0.34886 0.35151 0.35196 0.35260 0.35403 0.35449 0.35580 0.35625 0.35732 0.35819 0.35946 0.36113 0.36154 0.36953 0.37155 0.37866 0.40501 0.41121 0.41365 0.42974 0.44493 0.45399 0.45723 0.46069 0.46248 0.46347 0.47206 0.48029 0.50323 0.50429 0.58725 0.60107 0.67961 0.71655 0.80411 1.87389 Angle between quadratic step and forces= 78.55 degrees. 1 2 0.00066087 0.00000022 0.00000018 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 3.32563 2.62256 2.73046 2.54705 2.71926 2.53971 2.70645 2.30249 2.43961 2.66100 2.85739 2.64492 2.64614 2.81752 2.06193 2.05802 2.62814 2.05105 2.62741 2.04803 2.79760 2.54047 2.63275 2.04882 2.04902 2.05412 2.76878 2.65403 2.66143 2.75308 2.84135 2.54303 2.05407 2.04882 2.62873 2.05049 2.62448 2.04884 2.06690 2.06730 2.05407 2.62799 2.04562 2.63368 2.04586 2.06206 2.05990 2.05631 2.06851 2.06800 2.05674 1.90458 2.02972 2.02282 1.99565 2.14655 2.07621 2.06000 2.07603 2.14158 2.06558 1.96187 1.81750 1.89700 1.91896 1.96014 1.90231 2.12246 2.07449 2.08623 2.11961 2.07243 2.09114 2.11470 2.15106 2.01742 2.08328 2.09730 2.10260 2.08878 2.09323 2.10118 2.13781 1.95193 2.19344 2.13621 2.04838 2.09833 2.08483 2.14027 2.05791 1.96689 2.19247 2.12323 2.18379 2.01458 2.08478 2.19733 1.98750 2.09736 2.12265 2.08375 2.07676 2.11164 2.10183 2.06945 1.92247 1.91858 1.94134 1.87582 1.90379 1.90050 2.07664 2.10943 2.09711 2.08656 2.10242 2.09416 2.08642 2.08593 2.11080 1.93049 1.92817 1.83753 1.90877 1.93227 1.92595 1.93440 1.93296 1.85430 1.91681 1.91268 1.91168 2.94813 -1.49187 2.71485 0.68900 0.01044 -3.13004 0.96296 -1.15300 3.05094 3.08776 -0.07859 1.03507 -1.09694 3.11164 -3.11729 -0.01254 -3.11058 0.03128 -0.00099 3.14087 1.50854 -2.75862 -0.63725 -1.60133 0.41469 2.53606 0.00151 -3.13842 3.11270 -0.02723 -0.00059 3.13766 3.14074 -0.00419 -1.94543 1.20138 1.19643 -1.93994 -0.00044 3.13904 3.13948 -0.00423 0.00169 -3.13745 -3.13653 0.00752 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11.680527 9.929668 11.237718 7.980153 1.088380 4.946321 3.840348 6.232622 5.889623 7.349492 7.201622 3.544871 9.627460 6.820370 11.419548 7.974368 9.001316 9.049282 8.197578 12.737592 9.764065 8.123090 8.236187 8.730870 1.783691 1.782848 0.000000 C22H22ClNO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 377.6926999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;6;2;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-7.3028,-1.3588,.3657;2.4145,1.9994,-1.3392;.8009,-.4217,1.7271;3.5654,-2.267,-1.5916;-.1226,-1.7795,.1879;1.2093,1.3162,-1.2577;3.9443,.5908,-.0295;3.3398,-.4781,.6596;3.4969,1.0443,-1.4008;4.9828,1.2957,.59;3.7976,-.8028,1.9425;2.2275,-1.2841,.0797;5.4299,.9641,1.8645;4.8316,-.0946,2.5444;.8573,-1.2101,.6354;2.3878,-2.1201,-.9608;-3.4572,1.0025,-.2972;.1939,2.0605,-.9721;-2.2444,1.798,-.5048;-1.0457,1.3028,-.8638;-4.6983,1.651,-.1893;-3.4335,-.4003,-.1747;.2376,3.5421,-.7199;-5.8777,.9403,.0082;-4.6042,-1.1206,.024;-5.8204,-.4454,.1102;-.4875,-.2935,2.3549;3.597,-3.2447,-2.6377;4.3039,1.5877,-1.8949;3.1918,.2113,-2.0326;5.4456,2.1212,.0586;3.3275,-1.6237,2.4713;6.2378,1.5244,2.3214;5.1694,-.3695,3.5374;1.544,-2.6917,-1.3385;-2.3535,2.8669,-.3404;-.9303,.2424,-1.0583;-4.7429,2.7322,-.2692;-2.4932,-.9388,-.2107;-.4395,4.061,-1.4045;-.0974,3.7569,.2991;1.2431,3.934,-.8498;-6.8285,1.4522,.0835;-4.5756,-2.1984,.1216;-.891,-1.2754,2.6076;-1.1835,.2243,1.6949;-.3113,.2932,3.2542;2.8672,-3.0044,-3.4173;3.3993,-4.2448,-2.2398;4.6015,-3.2114,-3.0554; 0.3054449 0.0757757 0.0714116 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= 756 RedAO= T EigKep= 1.14D-06 NBF= 756 NBsUse= 751 1.00D-06 EigRej= 8.36D-07 NBFU= 751 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= 761 761 761 761 761 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1667.76178668883 -1667.76178669 1 1.661683865479e+03 -9.289168421649e+03 3.269863104307e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773623155 LenY= 3773007715 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= 50. Will process 51 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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. 15531 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3774873600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 150 IRICut= 375 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= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 72.64% of shell-pairs survive, threshold= 0.20 IRatSp=73. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 6.78D-14 1.00D-09 XBig12= 6.23D+02 1.85D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 6.78D-14 1.00D-09 XBig12= 1.33D+02 1.20D+00. 150 vectors produced by pass 2 Test12= 6.78D-14 1.00D-09 XBig12= 1.46D+00 1.12D-01. 150 vectors produced by pass 3 Test12= 6.78D-14 1.00D-09 XBig12= 7.38D-03 7.75D-03. 150 vectors produced by pass 4 Test12= 6.78D-14 1.00D-09 XBig12= 1.97D-05 2.73D-04. 137 vectors produced by pass 5 Test12= 6.78D-14 1.00D-09 XBig12= 3.40D-08 1.18D-05. 61 vectors produced by pass 6 Test12= 6.78D-14 1.00D-09 XBig12= 4.42D-11 3.49D-07. 3 vectors produced by pass 7 Test12= 6.78D-14 1.00D-09 XBig12= 5.66D-14 1.87D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 951 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 328.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 468.654 28.979 277.716 -16.214 6.201 239.843 636.136 45.255 441.210 -42.567 6.441 384.399 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT186471.700S 2022-04-29T17:02:16.000 -101.55273 -19.17959 -19.16682 -19.16564 -19.10429 -14.35819 -10.30160 -10.24733 -10.24296 -10.23941 -10.22311 -10.22087 -10.21786 -10.19547 -10.19149 -10.18988 -10.18845 -10.18832 -10.18607 -10.18606 -10.18480 -10.18356 -10.17975 -10.17705 -10.17678 -10.17623 -10.17540 -10.17383 -9.46727 -7.23179 -7.22217 -7.22181 -1.10623 -1.09466 -1.09198 -1.01559 -0.89625 -0.89124 -0.86734 -0.84847 -0.81711 -0.79662 -0.76916 -0.76403 -0.75391 -0.74036 -0.73823 -0.71873 -0.70753 -0.68228 -0.63669 -0.62668 -0.62417 -0.60907 -0.59508 -0.58003 -0.56095 -0.54600 -0.54205 -0.52584 -0.51964 -0.50288 -0.50172 -0.49067 -0.48954 -0.48114 -0.48038 -0.47367 -0.47116 -0.46585 -0.46181 -0.45417 -0.43962 -0.43696 -0.43374 -0.42908 -0.42411 -0.41932 -0.41650 -0.40611 -0.40393 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4.43165 4.57490 4.79432 4.83494 4.85920 5.02608 5.09913 5.11475 5.14928 5.28246 5.40746 5.45250 5.48250 5.66012 5.78687 5.80232 5.93276 9.78245 23.55950 23.63705 23.74831 23.82486 23.88317 23.89269 23.90234 23.92083 23.92441 23.95297 23.95558 23.97908 23.98284 24.00237 24.02637 24.05891 24.09869 24.09991 24.17062 24.18720 24.22596 24.22880 25.83429 26.13069 26.58608 35.58789 49.91906 49.95859 49.96145 50.06749 215.77325 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Cl O O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.404071 0.274213 0.028706 -0.062062 -0.209432 -0.416632 0.335618 0.119859 -0.401871 -0.192939 -0.090355 0.445331 -0.085499 -0.418646 -0.545777 -0.305759 0.603208 0.098771 -0.379461 -0.225967 -0.319048 -0.839645 -0.625300 -0.552425 -0.305197 0.775258 -0.198297 -0.223108 0.151525 0.161599 0.113847 0.112889 0.124164 0.125367 0.149739 0.123691 0.161323 0.121793 0.190164 0.161647 0.165848 0.178195 0.144578 0.144660 0.166984 0.192373 0.157566 0.152384 0.150873 0.161177 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl O O O O N C C C C C C C C C C C C C C C C C C C C C C 0.404071 0.274213 0.028706 -0.062062 -0.209432 -0.416632 0.335618 0.119859 -0.088747 -0.079092 0.022535 0.445331 0.038666 -0.293279 -0.545777 -0.156020 0.603208 0.098771 -0.255771 -0.064644 -0.197255 -0.649481 -0.119611 -0.407847 -0.160536 0.775258 0.318626 0.241326 -0.00000 1.18376161e+00 1.29771445e-01 -2.20493469e-01 4.68653731e+02 2.89787322e+01 2.77716313e+02 -1.62135704e+01 6.20119616e+00 2.39842992e+02 -2.4113 -1.8392 -0.0010 0.0007 0.0015 1.9294 16.1881 26.7425 30.5772 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.1827 26.7408 30.5750 39.8170 48.6706 54.2473 65.6823 69.2845 71.3621 83.8478 94.2212 106.5308 113.1496 125.5344 141.8842 149.7095 158.2121 171.4055 189.4456 197.4803 203.2552 237.2776 267.8254 277.4462 304.4962 320.5944 326.1445 337.8445 350.6401 363.3712 380.1184 387.0232 406.4713 420.7589 431.4176 432.8919 493.2388 499.8633 520.8263 524.0387 553.7857 575.2279 605.8879 632.9288 645.1371 646.4091 714.4668 727.0297 729.3379 761.6060 777.7627 782.2440 803.5948 825.9573 845.9067 847.4317 851.3634 866.3070 891.9324 895.1181 934.4058 941.7403 945.6885 965.0056 965.3838 996.5090 998.2031 1011.5629 1014.6634 1015.3851 1024.1146 1027.2404 1046.9348 1055.3883 1064.2400 1076.0900 1102.2297 1141.6939 1147.1546 1154.1792 1170.8775 1172.6358 1194.5268 1199.6163 1214.7600 1220.0412 1223.9108 1235.8097 1266.7801 1275.7489 1294.3669 1302.3840 1316.0512 1325.4381 1333.4187 1342.3819 1353.8721 1365.2103 1382.7601 1402.0413 1406.4057 1440.4792 1470.1627 1472.6276 1481.0357 1481.7640 1487.3172 1491.8912 1493.9426 1495.5961 1497.9566 1499.7797 1524.4366 1524.7221 1597.6473 1610.1947 1628.4100 1641.7680 1649.2973 1671.1411 1682.6059 1739.0510 3012.6189 3033.0484 3049.6715 3072.4136 3078.9424 3082.4173 3128.5938 3130.7318 3140.3709 3140.9656 3151.1793 3152.9617 3153.2373 3155.4780 3162.1991 3163.7988 3174.2188 3176.9259 3183.8403 3187.5227 3197.2498 3198.4296 5.9622 6.2110 4.5604 4.1963 4.9957 3.1006 3.6175 2.7897 1.6939 2.5546 3.8932 2.8851 4.1152 3.8743 2.9394 1.7202 2.7568 1.9550 4.1410 3.7964 5.5087 4.9277 4.9706 5.2168 3.8730 3.7651 3.7331 3.2942 4.5059 4.0147 5.9141 5.4219 6.4282 2.9865 2.9701 6.5423 3.5518 3.0731 3.7611 4.3150 2.9940 4.5300 4.8186 6.0757 5.2531 6.2271 4.5270 3.9140 2.8768 4.2804 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1.4628 0.7878 1.3975 1.4977 0.5590 1.4493 0.6107 1.6287 1.4773 0.7956 0.9004 2.6335 1.8130 0.8634 0.7562 0.7647 0.7791 0.7703 1.8439 1.1871 0.9020 3.9522 2.2872 1.3996 1.0597 2.5029 1.7978 2.1886 1.9840 1.0976 1.7206 1.0232 1.0375 0.9442 1.3876 1.5012 1.0937 2.1514 1.9263 1.9222 1.5366 3.1904 2.8023 4.1754 2.1057 1.5192 1.9742 1.9669 2.0384 1.3987 1.7627 1.6109 3.0991 1.5406 2.2009 1.8131 1.4090 1.3812 1.3690 1.4389 1.4002 1.3853 1.3856 3.3909 3.0544 9.1318 9.2399 8.0994 8.9064 11.9652 12.1729 8.3909 17.0277 5.5265 5.6380 5.6443 5.8992 6.1850 6.1565 6.3721 6.3813 6.3271 6.3986 6.4771 6.3969 6.3668 6.4378 6.4172 6.4184 6.4712 6.4978 6.4966 6.5708 6.5864 6.5970 0.0056 0.3880 1.3175 1.4132 0.0348 0.7075 1.0716 1.1472 0.3017 0.6836 2.4302 0.5086 1.1447 0.9403 0.5132 0.3265 0.2806 0.1964 0.0339 1.2655 2.5523 4.3930 2.8922 1.3976 11.2125 2.1893 8.6038 0.7352 1.0322 2.5084 3.5706 1.5304 8.4947 0.6227 2.3501 39.8798 8.0024 5.7013 18.8572 6.4563 6.9041 8.6972 6.9628 7.7355 6.1797 1.2998 11.5801 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/enoxystrobin/gas/CO #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 enoxystrobin CONF26 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 35 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 784 A 756 A 756 1201 784 105 105 2689.9171734837 50 50 50 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 -0.0575083100 0.000000 10.421640 0.000000 8.270537 4.226963 0.000000 11.080355 4.426165 4.696978 0.000000 7.194768 4.800934 2.250640 4.123789 0.000000 9.069018 1.387797 3.477850 4.301383 3.666972 0.000000 11.421685 2.457573 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5.848584 1.792939 1.788072 0.000000 10.974892 5.437133 6.115957 2.089116 4.841168 5.106886 5.056027 4.819444 4.566744 6.247014 5.868572 3.949444 7.086189 6.918707 4.866544 2.654503 8.110993 6.227286 7.594340 6.354781 9.451407 7.549484 7.553036 10.186659 8.438793 9.719352 7.205670 1.094606 5.046730 3.516260 6.708358 6.065789 8.050117 7.785302 2.483996 8.437738 5.525207 10.036587 6.578944 8.056389 8.265402 7.574453 11.230507 8.280574 7.308438 7.277869 8.092370 0.000000 11.386474 6.385250 6.091272 2.087902 4.937073 6.056798 5.344690 4.753737 5.356130 6.419647 5.431125 3.939393 6.935475 6.493406 4.892540 2.678261 8.849772 7.185965 8.448428 7.240615 10.224217 8.107472 8.540643 10.862797 8.884852 10.244959 7.199349 1.094341 5.912292 4.465775 7.070759 5.391582 7.883245 7.178207 2.581948 9.342269 6.346351 10.902123 7.054591 9.188008 9.093985 8.571735 11.935702 8.565117 7.121843 7.513720 8.034009 1.791160 0.000000 12.523888 5.905992 6.715547 2.026765 5.906421 5.936085 4.903522 4.781603 4.697696 5.809271 5.605880 4.379370 6.505827 6.412878 5.625395 3.237027 9.502949 7.180481 8.858028 7.554538 10.878515 8.986717 8.373038 11.680527 9.929668 11.237718 7.980153 1.088380 4.946321 3.840348 6.232622 5.889623 7.349492 7.201622 3.544871 9.627460 6.820370 11.419548 7.974368 9.001316 9.049282 8.197578 12.737592 9.764065 8.123090 8.236187 8.730870 1.783691 1.782848 0.000000 C22H22ClNO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 377.6926999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;6;2;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-7.3028,-1.3588,.3657;2.4145,1.9994,-1.3392;.8009,-.4217,1.7271;3.5654,-2.267,-1.5916;-.1226,-1.7795,.1879;1.2093,1.3162,-1.2577;3.9443,.5908,-.0295;3.3398,-.4781,.6596;3.4969,1.0443,-1.4008;4.9828,1.2957,.59;3.7976,-.8028,1.9425;2.2275,-1.2841,.0797;5.4299,.9641,1.8645;4.8316,-.0946,2.5444;.8573,-1.2101,.6354;2.3878,-2.1201,-.9608;-3.4572,1.0025,-.2972;.1939,2.0605,-.9721;-2.2444,1.798,-.5048;-1.0457,1.3028,-.8638;-4.6983,1.651,-.1893;-3.4335,-.4003,-.1747;.2376,3.5421,-.7199;-5.8777,.9403,.0082;-4.6042,-1.1206,.024;-5.8204,-.4454,.1102;-.4875,-.2935,2.3549;3.597,-3.2447,-2.6377;4.3039,1.5877,-1.8949;3.1918,.2113,-2.0326;5.4456,2.1212,.0586;3.3275,-1.6237,2.4713;6.2378,1.5244,2.3214;5.1694,-.3695,3.5374;1.544,-2.6917,-1.3385;-2.3535,2.8669,-.3404;-.9303,.2424,-1.0583;-4.7429,2.7322,-.2692;-2.4932,-.9388,-.2107;-.4395,4.061,-1.4045;-.0974,3.7569,.2991;1.2431,3.934,-.8498;-6.8285,1.4522,.0835;-4.5756,-2.1984,.1216;-.891,-1.2754,2.6076;-1.1835,.2243,1.6949;-.3113,.2932,3.2542;2.8672,-3.0044,-3.4173;3.3993,-4.2448,-2.2398;4.6015,-3.2114,-3.0554; 0.3054449 0.0757757 0.0714116 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= 756 RedAO= T EigKep= 1.14D-06 NBF= 756 NBsUse= 751 1.00D-06 EigRej= 8.36D-07 NBFU= 751 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= 761 761 761 761 761 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1667.76178668877 -1667.76178668878 -0.000000000009 -1667.76178669 2 1.661683865510e+03 -9.289168420779e+03 3.269863103406e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773623155 LenY= 3773007715 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. PT1954.400S 2022-04-29T17:04:22.000 -101.55273 -19.17959 -19.16682 -19.16564 -19.10429 -14.35819 -10.30160 -10.24733 -10.24296 -10.23941 -10.22311 -10.22087 -10.21786 -10.19547 -10.19149 -10.18988 -10.18845 -10.18832 -10.18607 -10.18606 -10.18480 -10.18356 -10.17975 -10.17705 -10.17678 -10.17623 -10.17540 -10.17383 -9.46727 -7.23179 -7.22217 -7.22181 -1.10623 -1.09466 -1.09198 -1.01559 -0.89625 -0.89124 -0.86734 -0.84847 -0.81711 -0.79662 -0.76916 -0.76403 -0.75391 -0.74036 -0.73823 -0.71873 -0.70753 -0.68228 -0.63669 -0.62668 -0.62417 -0.60907 -0.59508 -0.58003 -0.56095 -0.54600 -0.54205 -0.52584 -0.51964 -0.50288 -0.50172 -0.49067 -0.48954 -0.48114 -0.48038 -0.47367 -0.47116 -0.46585 -0.46181 -0.45417 -0.43962 -0.43696 -0.43374 -0.42908 -0.42411 -0.41932 -0.41650 -0.40611 -0.40393 -0.40068 -0.38425 -0.38161 -0.37926 -0.37160 -0.36691 -0.36535 -0.36103 -0.35955 -0.35520 -0.35200 -0.34702 -0.34323 -0.31586 -0.30992 -0.30328 -0.28815 -0.28082 -0.26997 -0.26574 -0.25941 -0.25522 -0.23538 -0.21619 -0.06564 -0.04425 -0.02621 -0.02226 -0.01558 -0.00308 -0.00206 0.00184 0.00676 0.01084 0.01388 0.01709 0.02116 0.02393 0.02673 0.03489 0.03588 0.03771 0.04090 0.04491 0.04912 0.05344 0.05540 0.05653 0.05973 0.06333 0.06387 0.06670 0.07106 0.07186 0.07668 0.07847 0.08315 0.08476 0.08711 0.08926 0.09349 0.09581 0.10119 0.10235 0.10691 0.11110 0.11241 0.11792 0.11893 0.11907 0.12551 0.12602 0.12737 0.12997 0.13369 0.13531 0.13704 0.13867 0.14333 0.14550 0.14807 0.15078 0.15470 0.15535 0.15608 0.15875 0.15941 0.16315 0.16320 0.16729 0.16779 0.17427 0.17608 0.17812 0.18359 0.18495 0.18645 0.18996 0.19289 0.19664 0.19795 0.19929 0.20088 0.20266 0.20395 0.20545 0.20595 0.20749 0.21311 0.21601 0.21622 0.21737 0.22026 0.22279 0.22437 0.22601 0.22856 0.23099 0.23233 0.23509 0.23571 0.23866 0.24243 0.24595 0.24755 0.24931 0.25440 0.25750 0.25996 0.26238 0.26492 0.26585 0.27042 0.27258 0.27436 0.28012 0.28378 0.28836 0.29131 0.29312 0.29371 0.29507 0.30300 0.30478 0.30698 0.30921 0.31062 0.31262 0.31660 0.31764 0.32089 0.32612 0.32981 0.33186 0.33642 0.33968 0.34357 0.34809 0.35178 0.35415 0.35910 0.36117 0.36308 0.36569 0.37366 0.37669 0.37870 0.38620 0.39434 0.39533 0.39985 0.40094 0.40428 0.40996 0.41239 0.41871 0.42405 0.43072 0.43892 0.44451 0.45182 0.45552 0.45852 0.46389 0.46910 0.47251 0.47737 0.48002 0.48819 0.49040 0.49583 0.49879 0.50175 0.50916 0.51613 0.51751 0.52324 0.52685 0.53295 0.54153 0.54413 0.55061 0.55572 0.55966 0.56176 0.56329 0.57026 0.57897 0.58007 0.58195 0.58500 0.58680 0.59386 0.59967 0.60270 0.60651 0.61626 0.61883 0.62675 0.62692 0.63183 0.63363 0.64142 0.64288 0.64904 0.64933 0.65252 0.66254 0.66752 0.67079 0.67447 0.67644 0.68065 0.68133 0.68583 0.69066 0.69099 0.69408 0.69955 0.70204 0.70501 0.71276 0.71501 0.72172 0.72379 0.72760 0.73461 0.73518 0.74023 0.74512 0.74829 0.75411 0.75675 0.76322 0.76631 0.77462 0.78241 0.78543 0.78802 0.79852 0.80229 0.80621 0.81203 0.81476 0.82157 0.82777 0.83002 0.83787 0.84414 0.85101 0.85830 0.86107 0.86484 0.86977 0.87161 0.87717 0.88257 0.88640 0.89991 0.91005 0.91259 0.91719 0.92381 0.92962 0.94510 0.95052 0.95291 0.95401 0.95769 0.97076 0.97440 0.98466 0.98793 0.99640 0.99873 1.00208 1.00744 1.01695 1.02317 1.02742 1.03246 1.03957 1.04719 1.04912 1.05988 1.06449 1.06918 1.07025 1.08240 1.08331 1.09081 1.09484 1.10088 1.10792 1.11647 1.12344 1.12922 1.13305 1.14064 1.14889 1.15132 1.16410 1.17181 1.18115 1.18775 1.20252 1.21087 1.22033 1.23026 1.24039 1.24541 1.25853 1.28817 1.29647 1.30006 1.30338 1.31357 1.32172 1.32660 1.34194 1.34668 1.35653 1.36224 1.37027 1.37918 1.40435 1.41691 1.42100 1.42708 1.42837 1.44744 1.45391 1.46390 1.46482 1.46887 1.48283 1.49182 1.49509 1.50056 1.50730 1.51244 1.51716 1.52265 1.52638 1.52962 1.53883 1.54391 1.55284 1.56179 1.56319 1.56973 1.57536 1.58075 1.58746 1.58865 1.59566 1.60447 1.60980 1.61748 1.62228 1.62943 1.63439 1.63970 1.64864 1.65532 1.65617 1.66722 1.67789 1.68025 1.68304 1.69019 1.69853 1.70402 1.71172 1.71915 1.72483 1.73001 1.74039 1.74510 1.74738 1.75565 1.75853 1.76304 1.77429 1.77809 1.78281 1.78873 1.79468 1.79932 1.81930 1.82489 1.83172 1.83469 1.84304 1.85133 1.85742 1.87463 1.88478 1.88993 1.89762 1.90278 1.91340 1.91832 1.92323 1.92520 1.92835 1.94331 1.94683 1.95597 1.96446 1.96831 1.97336 1.97757 1.98191 1.98434 1.98892 2.01440 2.01479 2.02318 2.03654 2.04778 2.05832 2.06142 2.06880 2.07703 2.07956 2.08287 2.10169 2.10842 2.11948 2.12677 2.13085 2.13604 2.14207 2.15781 2.16924 2.17607 2.19857 2.21170 2.21603 2.22388 2.23179 2.24354 2.25313 2.26076 2.27173 2.27425 2.29018 2.29603 2.32189 2.32748 2.35046 2.35634 2.37860 2.39648 2.40246 2.40488 2.40987 2.41100 2.43509 2.43853 2.46314 2.46983 2.47327 2.47598 2.48879 2.49967 2.50781 2.51846 2.52442 2.53889 2.54106 2.54442 2.56122 2.56654 2.57007 2.57915 2.59217 2.60192 2.61203 2.61694 2.62562 2.62961 2.63606 2.65864 2.66646 2.67316 2.68365 2.68888 2.70004 2.70505 2.70723 2.71549 2.72578 2.72672 2.74537 2.75158 2.75615 2.76020 2.76524 2.76825 2.76982 2.78003 2.78295 2.78736 2.80292 2.80584 2.81314 2.82342 2.84083 2.84169 2.84445 2.84955 2.85364 2.86587 2.87420 2.88178 2.89423 2.90238 2.90772 2.91559 2.92909 2.93422 2.94093 2.94867 2.95648 2.97787 2.98315 3.00403 3.02988 3.04227 3.05244 3.05759 3.06369 3.06922 3.08465 3.09182 3.12170 3.12535 3.13142 3.14383 3.14760 3.17249 3.18871 3.19380 3.20654 3.20681 3.21908 3.23784 3.24009 3.25522 3.26836 3.29224 3.29687 3.34535 3.35278 3.36667 3.38259 3.38855 3.40593 3.41376 3.44215 3.45604 3.51953 3.54997 3.56327 3.59134 3.59997 3.60356 3.60777 3.63690 3.67185 3.67667 3.74009 3.76649 3.78959 3.79541 3.80238 3.80664 3.84431 3.85742 3.87762 3.89511 3.95302 3.99209 4.01896 4.02525 4.03386 4.04183 4.07641 4.09735 4.11270 4.13083 4.14581 4.16544 4.18251 4.20303 4.30934 4.32985 4.36129 4.41602 4.43165 4.57490 4.79432 4.83494 4.85920 5.02608 5.09913 5.11475 5.14928 5.28246 5.40746 5.45250 5.48250 5.66012 5.78687 5.80232 5.93276 9.78245 23.55950 23.63705 23.74831 23.82486 23.88317 23.89269 23.90234 23.92083 23.92441 23.95297 23.95558 23.97908 23.98284 24.00237 24.02637 24.05891 24.09869 24.09991 24.17062 24.18720 24.22596 24.22880 25.83429 26.13069 26.58608 35.58789 49.91906 49.95859 49.96145 50.06749 215.77325 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Cl O O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.404071 0.274213 0.028706 -0.062062 -0.209432 -0.416632 0.335618 0.119859 -0.401871 -0.192939 -0.090355 0.445331 -0.085499 -0.418646 -0.545777 -0.305760 0.603208 0.098771 -0.379461 -0.225967 -0.319048 -0.839645 -0.625300 -0.552425 -0.305197 0.775258 -0.198297 -0.223108 0.151525 0.161599 0.113847 0.112889 0.124164 0.125367 0.149739 0.123691 0.161323 0.121793 0.190164 0.161647 0.165848 0.178195 0.144578 0.144660 0.166984 0.192373 0.157566 0.152384 0.150873 0.161177 -0.00000 3.0088 0.3298 -0.5604 3.0783 -178.6655 -156.9858 -162.9734 -14.4637 -5.9656 6.9863 -12.4573 9.2225 3.2348 -14.4637 -5.9656 6.9863 159.7475 -25.0791 -1.4819 16.8646 51.2786 -18.9365 54.9559 -38.8944 -31.2982 25.9699 -16242.8331 -2740.4738 -1759.1728 -200.0835 -46.7698 -140.9854 88.2422 -93.8592 63.6780 -2876.5847 -2796.4892 -730.3147 101.5637 -113.1051 -80.3592 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS27 APULGAR 2022-04-29T00:00:00.000 0 Wavefunction enoxystrobin CONF26 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1667.7617867 RMSD=2.340e-09 Dipole=-1.1557084,0.3520524,0.0845373 Quadrupole=-11.2435645,-0.7813948,12.0249592,1.2125179,-9.3051639,2.775681 PG=C01 [X(C22H22Cl1N1O4)] 0 7.224136161 -1.4722237876 0.3511167479 0 -2.4087981107 2.2322549989 -1.0959471878 0 -1.0235789829 -1.6665618729 -0.2313037173 0 -3.2718977449 0.8648293242 3.0242641997 0 0.149859462 -0.8763769926 1.5191336553 0 -1.1834412751 1.7856175702 -0.6216091454 0 -3.9955126364 0.6038144641 -0.1631100958 0 -3.4137847383 -0.5010483465 0.4878352175 0 -3.4192134756 1.9998142156 -0.0895901267 0 -5.1381589636 0.404370285 -0.9463995872 0 -3.9976691976 -1.7641848945 0.3318189996 0 -2.1966611826 -0.3842133626 1.3410348185 0 -5.7101049236 -0.8547186319 -1.0939131513 0 -5.1340976419 -1.9466001749 -0.4481646134 0 -0.90686313 -0.9772353658 0.9210342348 0 -2.1860943156 0.2481281693 2.5273436918 0 3.3503505958 0.3930220127 -1.1715978734 0 -0.2531593362 1.7353200828 -1.5153046068 0 2.1255427412 1.000089515 -1.6989081657 0 1.0075374411 1.2317281786 -0.9866222226 0 4.5306224877 0.448159471 -1.9308152401 0 3.3944291524 -0.2741257697 0.0679462 0 -0.4121091115 2.0969452348 -2.9660678837 0 5.7185364872 -0.1132554561 -1.473947572 0 4.5741385785 -0.8396942815 0.5340213942 0 5.7306534871 -0.7520543515 -0.2387335711 0 0.1735853995 -2.297231069 -0.7208801092 0 -3.1247932316 1.435193195 4.3297201569 0 -4.1937077077 2.7346259406 -0.3149139039 0 -2.9947571604 2.220828387 0.8886941292 0 -5.583492303 1.2565785479 -1.4498361379 0 -3.5450413609 -2.6128275874 0.8313171814 0 -6.5968576676 -0.9821598142 -1.7045596621 0 -5.5682007179 -2.9350785834 -0.5489571265 0 -1.272191078 0.2957437243 3.1139217891 0 2.1523478889 1.2652294279 -2.752700602 0 0.9775154205 0.9980768563 0.0716645094 0 4.5210855681 0.9467903589 -2.8944854213 0 2.4976545313 -0.3764210217 0.6686297252 0 0.3084706146 2.8720372196 -3.2422947305 0 -0.210746655 1.2229212489 -3.5924111751 0 -1.4168745303 2.4553650733 -3.1745823789 0 6.622695481 -0.0583017682 -2.0666286618 0 4.5972699845 -1.3545138433 1.4861233656 0 0.6015532528 -2.9518768182 0.0400370976 0 0.9101154158 -1.5465545894 -1.007616012 0 -0.1397585868 -2.871403491 -1.5904879171 0 -2.324704675 2.1821260346 4.3403043063 0 -2.9166187138 0.6577990815 5.0712746619 0 -4.0742384247 1.9141898978 4.5614268869 Gaussian 16 29-Apr-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 144 C1[X(C22H22ClNO4)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 377.6926999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;6;2;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:7.2241,-1.4722,.3511;-2.4088,2.2323,-1.0959;-1.0236,-1.6666,-.2313;-3.2719,.8648,3.0243;.1499,-.8764,1.5191;-1.1834,1.7856,-.6216;-3.9955,.6038,-.1631;-3.4138,-.501,.4878;-3.4192,1.9998,-.0896;-5.1382,.4044,-.9464;-3.9977,-1.7642,.3318;-2.1967,-.3842,1.341;-5.7101,-.8547,-1.0939;-5.1341,-1.9466,-.4482;-.9069,-.9772,.921;-2.1861,.2481,2.5273;3.3504,.393,-1.1716;-.2532,1.7353,-1.5153;2.1255,1.0001,-1.6989;1.0075,1.2317,-.9866;4.5306,.4482,-1.9308;3.3944,-.2741,.0679;-.4121,2.0969,-2.9661;5.7185,-.1133,-1.4739;4.5741,-.8397,.534;5.7307,-.7521,-.2387;.1736,-2.2972,-.7209;-3.1248,1.4352,4.3297;-4.1937,2.7346,-.3149;-2.9948,2.2208,.8887;-5.5835,1.2566,-1.4498;-3.545,-2.6128,.8313;-6.5969,-.9822,-1.7046;-5.5682,-2.9351,-.549;-1.2722,.2957,3.1139;2.1523,1.2652,-2.7527;.9775,.9981,.0717;4.5211,.9468,-2.8945;2.4977,-.3764,.6686;.3085,2.872,-3.2423;-.2107,1.2229,-3.5924;-1.4169,2.4554,-3.1746;6.6227,-.0583,-2.0666;4.5973,-1.3545,1.4861;.6016,-2.9519,.04;.9101,-1.5466,-1.0076;-.1398,-2.8714,-1.5905;-2.3247,2.1821,4.3403;-2.9166,.6578,5.0713;-4.0742,1.9142,4.5614; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/enoxystrobin/gas/CO #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 enoxystrobin CONF26 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 35 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 784 A 756 A 756 1201 784 105 105 2689.9171734837 50 50 50 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 -0.0575083100 0.000000 10.421640 0.000000 8.270537 4.226963 0.000000 11.080355 4.426165 4.696978 0.000000 7.194768 4.800934 2.250640 4.123789 0.000000 9.069018 1.387797 3.477850 4.301383 3.666972 0.000000 11.421685 2.457573 3.740541 3.278887 4.712220 3.084579 0.000000 10.683035 3.315013 2.754753 2.884307 3.728808 3.381440 1.408140 0.000000 11.204024 1.444895 4.381947 3.317526 4.857854 2.308160 1.512065 2.566664 0.000000 12.571058 3.288303 4.661533 4.411476 5.973467 4.201562 1.399629 2.418735 2.496866 0.000000 11.225619 4.531507 3.028506 3.832456 4.404533 4.629255 2.419169 1.400277 3.831434 2.763547 0.000000 9.534942 3.581870 2.343670 2.355738 2.404185 3.096248 2.544507 1.490969 3.037254 3.808757 2.483237 0.000000 13.029352 4.519739 4.833912 5.085379 6.416203 5.261666 2.435886 2.810711 3.795419 1.390751 2.406715 4.300539 0.000000 12.393136 5.030876 4.125750 4.840422 5.738976 5.437575 2.807534 2.434172 4.317822 2.403189 1.390367 3.777674 1.393191 0.000000 8.165964 4.077358 1.347841 3.661990 1.218424 3.176413 3.635223 2.588256 4.024437 4.827008 3.243385 1.480424 5.210197 4.547954 0.000000 9.810607 4.136979 3.553536 1.343957 2.781668 3.644872 3.261756 2.495613 3.381912 4.561358 3.485905 1.344357 5.171888 4.728764 2.391271 0.000000 4.561142 6.046180 4.925170 7.853791 4.369732 4.774629 7.417762 7.021866 7.041273 8.491504 7.804306 6.138954 9.146297 8.830801 4.937670 6.659984 0.000000 8.347563 2.251574 3.716854 5.520708 4.023829 1.290986 4.136900 4.359296 3.482315 5.094929 5.447913 4.053183 6.055091 6.206358 3.704191 4.721333 3.860723 0.000000 6.025827 4.737303 4.379710 7.173494 4.216663 3.567492 6.323213 6.141613 5.859494 7.326835 7.018461 5.462508 8.074881 7.934086 4.468713 6.084149 1.465176 2.496497 0.000000 6.909921 3.561510 3.618843 5.876682 3.385045 2.289195 5.109105 4.972387 4.581566 6.201268 5.980458 4.277399 7.035019 6.936237 3.490502 4.849197 2.495279 1.456869 1.345713 0.000000 4.018719 7.213568 6.181387 9.252337 5.731285 6.012765 8.708846 8.358497 8.306481 9.718864 9.096469 7.526898 10.357142 10.066774 6.303257 8.064086 1.404455 4.971318 2.478471 3.730631 0.000000 4.022720 6.427600 4.641899 7.380850 3.604980 5.067043 7.445496 6.824923 7.184800 8.619415 7.545397 5.735256 9.196714 8.706280 4.441085 6.120754 1.408367 4.455273 2.521006 3.012800 2.409913 0.000000 9.058417 2.739056 4.692208 6.751339 5.410498 2.487642 4.788193 5.262041 4.162479 5.411046 6.216158 5.281279 6.347129 6.707255 4.980455 6.061577 4.503285 1.503580 3.041129 2.584996 5.312329 5.414513 0.000000 2.728458 8.467460 7.029441 10.100419 6.367971 7.208987 9.828287 9.348704 9.480505 10.881823 10.019532 8.405230 11.458972 11.054097 7.097769 8.867024 2.440499 6.251407 3.768255 4.923411 1.391062 2.793706 6.685524 0.000000 2.730574 7.800966 5.709980 8.406366 4.532774 6.432532 8.718293 7.995232 8.505609 9.902932 8.623889 6.833920 10.412303 9.820376 5.496369 7.131440 2.434416 5.842366 3.790303 4.395883 2.781345 1.388815 6.762924 2.422664 0.000000 1.759846 8.711578 6.815866 9.711200 5.852420 7.375031 9.820509 9.176691 9.555893 10.953045 9.797459 8.091557 11.473135 10.932228 6.741839 8.445498 2.801299 6.604747 4.266022 5.177118 2.396608 2.404249 7.299910 1.390671 1.393685 0.000000 7.179142 5.227392 1.438969 5.991334 2.652744 4.303607 5.109653 4.190046 5.636606 5.963567 4.334937 3.678206 6.069416 5.326238 2.367623 4.753725 4.187176 4.132153 3.954617 3.635883 5.290074 3.884461 4.969174 6.006941 4.802506 5.788008 0.000000 11.462229 5.530445 5.902451 1.432191 4.895519 5.329851 4.651330 4.311917 4.464951 5.740529 5.194338 3.619932 6.429878 6.188862 4.728442 2.353474 8.560263 6.519254 8.006229 6.736546 9.938507 7.974005 7.811856 10.690404 8.880090 10.201655 7.093578 0.000000 12.186400 2.012037 5.424681 3.936494 5.938826 3.171180 2.145386 3.423781 1.091128 2.592461 4.549285 4.056787 3.973625 4.776606 5.109680 4.276869 7.945428 4.238805 6.697536 5.455533 9.162587 8.171841 4.662161 10.378168 9.506397 10.519301 6.675151 4.940013 0.000000 10.879035 2.069367 4.500194 2.544838 4.458559 2.398185 2.173140 2.782963 1.089059 3.355780 4.146839 2.761849 4.556625 4.871492 3.819419 2.688988 6.917085 3.678490 5.865438 4.529182 8.229418 6.907975 4.641617 9.324779 8.171950 9.286653 5.748216 3.531967 1.774864 0.000000 13.218364 3.340040 5.551791 5.051189 6.799677 4.508469 2.145564 3.398743 2.662099 1.085370 3.848914 4.685273 2.144828 3.386097 5.699282 5.327030 8.979794 5.352189 7.717321 6.607334 10.157766 9.233081 5.454207 11.384765 10.559712 11.554708 6.804769 6.283341 2.324688 3.619399 0.000000 10.840053 5.336686 2.895230 4.120403 4.140126 5.199468 3.396851 2.143553 4.705355 3.847309 1.083773 2.654178 3.388947 2.146167 3.105349 3.592814 7.784165 5.937130 7.184061 6.229887 9.067269 7.362643 6.813029 9.867927 8.315857 9.520819 4.041918 5.366741 5.507256 4.865217 4.932671 0.000000 13.981625 5.314388 5.805198 6.068649 7.478073 6.175634 3.414437 3.894871 4.647335 2.150599 3.393255 5.384693 1.084187 2.156001 6.266562 6.235178 10.055950 6.903841 8.944809 7.952582 11.221311 10.171966 7.023062 12.348162 11.393976 12.416486 6.966774 7.369624 4.639045 5.473502 2.470575 4.289910 0.000000 12.907128 6.081312 4.729019 5.699142 6.419616 6.443319 3.891785 3.411884 5.402067 3.390400 2.147866 4.631011 2.155229 1.084294 5.265177 5.570913 9.539627 7.141156 8.717891 7.797061 10.739742 9.369630 7.599274 11.670850 10.412998 11.511991 5.779664 6.990780 5.838626 5.939093 4.287401 2.470258 2.491474 0.000000 9.107490 4.771263 3.886256 2.081039 2.437097 4.022660 4.272040 3.481039 4.216165 5.607470 4.405863 2.111898 6.222903 5.712345 2.561776 1.086996 6.304208 4.953841 5.933298 4.784108 7.690595 5.601791 6.399245 8.371744 6.490353 7.834412 4.849690 2.491715 5.122531 3.409519 6.351252 4.340037 7.294030 6.504659 0.000000 6.546019 4.948133 5.003934 7.934487 5.181217 3.992473 6.703703 6.678521 6.218848 7.560112 7.517601 6.196226 8.310470 8.289694 5.280506 6.909084 2.166989 2.745651 1.086967 2.104934 2.645617 3.445059 2.704388 4.031517 4.593290 4.815987 4.553561 8.833900 6.955167 6.376960 7.844792 7.768189 9.093842 9.061233 6.861824 0.000000 6.723150 3.788619 3.346112 5.176206 2.508736 2.402204 4.994154 4.658765 4.512284 6.228195 5.696511 3.687469 7.036738 6.803908 2.859051 4.074458 2.746296 2.139289 2.110189 1.084189 4.115447 2.731297 3.516587 5.108939 4.065326 5.074606 3.483315 5.928832 5.468692 4.235754 6.740075 5.836885 8.027916 7.661676 3.848348 3.070609 0.000000 4.867448 7.273957 6.683222 9.786159 6.473916 6.197679 8.950446 8.746342 8.486734 9.868651 9.504084 8.052287 10.543470 10.372018 6.908161 8.652781 2.155370 5.031633 2.677848 4.008260 1.085073 3.396468 5.066003 2.139045 3.866394 3.376706 5.843714 10.530297 9.262730 8.510200 10.212026 9.571567 11.346605 11.061831 8.371790 2.394248 4.621425 0.000000 4.862224 5.830283 3.856608 6.354325 2.546656 4.459775 6.619205 5.915516 6.421115 7.843698 6.650456 4.742235 8.408486 7.871235 3.466328 5.077636 2.169233 4.098292 2.763781 2.747081 3.401471 1.084200 5.272124 3.877367 2.131790 3.378859 3.319871 6.949637 7.444481 6.079533 8.512316 6.445320 9.418551 8.549109 4.543456 3.810480 2.134581 4.305920 0.000000 8.922535 3.521318 5.607076 7.491174 6.061928 3.205324 5.757646 6.256737 4.959430 6.405177 7.267165 6.155141 7.397804 7.787681 5.798900 6.811496 4.436929 2.142440 3.031168 2.875303 5.041996 5.511731 1.093757 6.427117 6.799517 7.180215 5.753004 8.437253 5.371969 5.329208 6.366933 7.843954 8.056241 8.689760 7.038272 2.494277 3.865446 4.644747 5.535371 0.000000 8.837008 3.475992 4.506313 7.299265 5.537597 3.176228 5.144692 5.466254 4.813271 5.652503 6.217971 5.555684 6.387646 6.646167 5.069167 6.504123 4.385258 2.139795 3.015503 2.876531 5.083477 5.351323 1.093970 6.436587 6.646575 7.102670 4.559043 8.443749 5.375055 5.369063 5.784303 6.737942 7.014897 7.433296 6.852826 2.508210 3.858494 4.790990 5.296206 1.764016 0.000000 10.125393 2.313961 5.080143 6.663078 5.965411 2.649665 4.375680 5.112860 3.705950 4.797847 6.062999 5.390925 5.806691 6.374041 5.368141 6.162431 5.567014 2.150791 4.104164 3.487439 6.399106 6.411923 1.086967 7.772005 7.778393 8.366236 5.580089 7.763523 3.995809 4.365196 4.666106 6.801684 6.388252 7.292757 6.650578 3.785995 4.288929 6.132995 6.173559 1.776237 1.774329 0.000000 2.864681 9.367857 8.026234 11.165677 7.444766 8.150085 10.807781 10.365917 10.439562 11.823142 11.020650 9.460414 12.396710 12.016958 8.152596 9.939480 3.422428 7.127301 4.634630 5.861791 2.156784 3.876170 7.412325 1.082494 3.401550 2.149007 6.958079 11.754035 11.307676 10.316189 12.292289 10.876882 13.256741 12.617334 9.449481 4.712371 6.128319 2.472311 4.959718 7.059640 7.117969 8.495927 0.000000 2.864004 8.283537 5.885650 8.319565 4.473161 6.907936 8.966099 8.118003 8.831670 10.187709 8.681776 6.864403 10.637122 9.939394 5.545913 7.047456 3.416456 6.487088 4.668835 5.068461 3.863877 2.150649 7.538465 3.399997 1.082623 2.150034 5.032749 8.689003 9.861343 8.413018 10.912634 8.264948 11.645926 10.486970 6.310598 5.550525 4.542907 4.948893 2.456287 7.656074 7.453302 8.509247 4.290054 0.000000 6.792993 6.101467 2.089669 6.202941 2.588330 5.105667 5.815258 4.725465 6.379860 6.721737 4.759054 4.014411 6.746921 5.843510 2.636415 4.919116 4.495809 5.011929 4.578702 4.326824 5.557166 3.869275 5.962783 6.044290 4.526231 5.587898 1.091198 7.178678 7.446934 6.356929 7.627949 4.235012 7.664237 6.197827 4.848373 5.290400 3.967932 6.258895 3.259341 6.691605 5.593161 6.606519 7.004639 4.539657 0.000000 6.458989 5.030148 2.087160 6.289679 2.722424 3.954156 5.422404 4.693141 5.671207 6.355429 5.091935 4.064389 6.656831 6.083217 2.710208 5.030243 3.121473 3.518758 2.905262 2.780070 4.235475 2.991275 4.342684 5.039119 4.037495 4.945705 1.090050 7.325194 6.697563 5.747799 7.086611 4.936298 7.560352 6.641306 5.014339 3.534769 2.764876 4.776625 2.588299 4.987957 3.950632 5.111359 5.997497 4.455415 1.779808 0.000000 7.743028 5.607178 2.019941 6.713097 3.705908 4.869892 5.383436 4.545026 6.061046 6.010786 4.450244 4.360136 5.944944 5.206110 3.237911 5.556573 4.797166 4.608732 4.486848 4.303096 5.740016 4.689002 5.162449 6.476155 5.555377 6.385970 1.088153 7.906078 7.034853 6.342569 6.833320 4.186640 6.728773 5.527823 5.783139 4.869930 4.357055 6.164615 4.276038 5.993036 4.558095 5.702179 7.339689 5.848584 1.792939 1.788072 0.000000 10.974892 5.437133 6.115957 2.089116 4.841168 5.106886 5.056027 4.819444 4.566744 6.247014 5.868572 3.949444 7.086189 6.918707 4.866544 2.654503 8.110993 6.227286 7.594340 6.354781 9.451407 7.549484 7.553036 10.186659 8.438793 9.719352 7.205670 1.094606 5.046730 3.516260 6.708358 6.065789 8.050117 7.785302 2.483996 8.437738 5.525207 10.036587 6.578944 8.056389 8.265402 7.574453 11.230507 8.280574 7.308438 7.277869 8.092370 0.000000 11.386474 6.385250 6.091272 2.087902 4.937073 6.056798 5.344690 4.753737 5.356130 6.419647 5.431125 3.939393 6.935475 6.493406 4.892540 2.678261 8.849772 7.185965 8.448428 7.240615 10.224217 8.107472 8.540643 10.862797 8.884852 10.244959 7.199349 1.094341 5.912292 4.465775 7.070759 5.391582 7.883245 7.178207 2.581948 9.342269 6.346351 10.902123 7.054591 9.188008 9.093985 8.571735 11.935702 8.565117 7.121843 7.513720 8.034009 1.791160 0.000000 12.523888 5.905992 6.715547 2.026765 5.906421 5.936085 4.903522 4.781603 4.697696 5.809271 5.605880 4.379370 6.505827 6.412878 5.625395 3.237027 9.502949 7.180481 8.858028 7.554538 10.878515 8.986717 8.373038 11.680527 9.929668 11.237718 7.980153 1.088380 4.946321 3.840348 6.232622 5.889623 7.349492 7.201622 3.544871 9.627460 6.820370 11.419548 7.974368 9.001316 9.049282 8.197578 12.737592 9.764065 8.123090 8.236187 8.730870 1.783691 1.782848 0.000000 C22H22ClNO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 377.6926999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;6;2;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-7.3028,-1.3588,.3657;2.4145,1.9994,-1.3392;.8009,-.4217,1.7271;3.5654,-2.267,-1.5916;-.1226,-1.7795,.1879;1.2093,1.3162,-1.2577;3.9443,.5908,-.0295;3.3398,-.4781,.6596;3.4969,1.0443,-1.4008;4.9828,1.2957,.59;3.7976,-.8028,1.9425;2.2275,-1.2841,.0797;5.4299,.9641,1.8645;4.8316,-.0946,2.5444;.8573,-1.2101,.6354;2.3878,-2.1201,-.9608;-3.4572,1.0025,-.2972;.1939,2.0605,-.9721;-2.2444,1.798,-.5048;-1.0457,1.3028,-.8638;-4.6983,1.651,-.1893;-3.4335,-.4003,-.1747;.2376,3.5421,-.7199;-5.8777,.9403,.0082;-4.6042,-1.1206,.024;-5.8204,-.4454,.1102;-.4875,-.2935,2.3549;3.597,-3.2447,-2.6377;4.3039,1.5877,-1.8949;3.1918,.2113,-2.0326;5.4456,2.1212,.0586;3.3275,-1.6237,2.4713;6.2378,1.5244,2.3214;5.1694,-.3695,3.5374;1.544,-2.6917,-1.3385;-2.3535,2.8669,-.3404;-.9303,.2424,-1.0583;-4.7429,2.7322,-.2692;-2.4932,-.9388,-.2107;-.4395,4.061,-1.4045;-.0974,3.7569,.2991;1.2431,3.934,-.8498;-6.8285,1.4522,.0835;-4.5756,-2.1984,.1216;-.891,-1.2754,2.6076;-1.1835,.2243,1.6949;-.3113,.2932,3.2542;2.8672,-3.0044,-3.4173;3.3993,-4.2448,-2.2398;4.6015,-3.2114,-3.0554; 0.3054449 0.0757757 0.0714116 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= 756 RedAO= T EigKep= 1.14D-06 NBF= 756 NBsUse= 751 1.00D-06 EigRej= 8.36D-07 NBFU= 751 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= 761 761 761 761 761 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1667.76178668877 -1667.76178668901 -0.000000000237 -1667.76178669 2 1.661683865510e+03 -9.289168420779e+03 3.269863103406e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773623155 LenY= 3773007715 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 3.8666 320.65 0.6923 0.000 105 106 0.65873 105 107 0.22078 -1667.61969133 2 Singlet-A 4.0546 305.79 0.0077 0.000 104 106 0.67439 105 107 0.17390 3 Singlet-A 4.1389 299.56 0.1972 0.000 104 106 -0.14846 105 106 -0.22362 105 107 0.63954 4 Singlet-A 4.4424 279.09 0.0456 0.000 100 106 -0.33692 105 108 0.59472 5 Singlet-A 4.5812 270.64 0.0514 0.000 98 107 -0.12156 102 106 0.35241 102 107 0.23102 104 107 0.51718 6 Singlet-A 4.6691 265.54 0.0259 0.000 103 106 0.66673 103 107 0.10525 104 107 -0.10726 7 Singlet-A 4.6910 264.30 0.0340 0.000 99 106 -0.27011 102 106 0.50330 103 106 -0.12031 104 107 -0.31713 105 109 -0.12935 8 Singlet-A 4.7193 262.72 0.0088 0.000 102 106 0.10151 105 109 0.67909 9 Singlet-A 4.8855 253.78 0.0262 0.000 99 106 0.20879 101 106 0.44541 102 106 0.14091 103 107 0.13333 104 107 -0.11048 104 109 -0.32078 105 110 0.22541 105 111 0.12502 10 Singlet-A 4.9149 252.26 0.0081 0.000 99 106 -0.33136 101 106 -0.21505 102 106 -0.15048 103 107 0.16008 104 109 -0.17244 104 110 -0.12065 105 110 0.45937 PT73065.200S 2022-04-29T18:20:44.000 -101.55273 -19.17959 -19.16682 -19.16564 -19.10429 -14.35819 -10.30160 -10.24733 -10.24296 -10.23941 -10.22311 -10.22087 -10.21786 -10.19547 -10.19149 -10.18988 -10.18845 -10.18832 -10.18607 -10.18606 -10.18480 -10.18356 -10.17975 -10.17705 -10.17678 -10.17623 -10.17540 -10.17383 -9.46727 -7.23179 -7.22217 -7.22181 -1.10623 -1.09466 -1.09198 -1.01559 -0.89625 -0.89124 -0.86734 -0.84847 -0.81711 -0.79662 -0.76916 -0.76403 -0.75391 -0.74036 -0.73823 -0.71873 -0.70753 -0.68228 -0.63669 -0.62668 -0.62417 -0.60907 -0.59508 -0.58003 -0.56095 -0.54600 -0.54205 -0.52584 -0.51964 -0.50288 -0.50172 -0.49067 -0.48954 -0.48114 -0.48038 -0.47367 -0.47116 -0.46585 -0.46181 -0.45417 -0.43962 -0.43696 -0.43374 -0.42908 -0.42411 -0.41932 -0.41650 -0.40611 -0.40393 -0.40068 -0.38425 -0.38161 -0.37926 -0.37160 -0.36691 -0.36535 -0.36103 -0.35955 -0.35520 -0.35200 -0.34702 -0.34323 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0.28012 0.28378 0.28836 0.29131 0.29312 0.29371 0.29507 0.30300 0.30478 0.30698 0.30921 0.31062 0.31262 0.31660 0.31764 0.32089 0.32612 0.32981 0.33186 0.33642 0.33968 0.34357 0.34809 0.35178 0.35415 0.35910 0.36117 0.36308 0.36569 0.37366 0.37669 0.37870 0.38620 0.39434 0.39533 0.39985 0.40094 0.40428 0.40996 0.41239 0.41871 0.42405 0.43072 0.43892 0.44451 0.45182 0.45552 0.45852 0.46389 0.46910 0.47251 0.47737 0.48002 0.48819 0.49040 0.49583 0.49879 0.50175 0.50916 0.51613 0.51751 0.52324 0.52685 0.53295 0.54153 0.54413 0.55061 0.55572 0.55966 0.56176 0.56329 0.57026 0.57897 0.58007 0.58195 0.58500 0.58680 0.59386 0.59967 0.60270 0.60651 0.61626 0.61883 0.62675 0.62692 0.63183 0.63363 0.64142 0.64288 0.64904 0.64933 0.65252 0.66254 0.66752 0.67079 0.67447 0.67644 0.68065 0.68133 0.68583 0.69066 0.69099 0.69408 0.69955 0.70204 0.70501 0.71276 0.71501 0.72172 0.72379 0.72760 0.73461 0.73518 0.74023 0.74512 0.74829 0.75411 0.75675 0.76322 0.76631 0.77462 0.78241 0.78543 0.78802 0.79852 0.80229 0.80621 0.81203 0.81476 0.82157 0.82777 0.83002 0.83787 0.84414 0.85101 0.85830 0.86107 0.86484 0.86977 0.87161 0.87717 0.88257 0.88640 0.89991 0.91005 0.91259 0.91719 0.92381 0.92962 0.94510 0.95052 0.95291 0.95401 0.95769 0.97076 0.97440 0.98466 0.98793 0.99640 0.99873 1.00208 1.00744 1.01695 1.02317 1.02742 1.03246 1.03957 1.04719 1.04912 1.05988 1.06449 1.06918 1.07025 1.08240 1.08331 1.09081 1.09484 1.10088 1.10792 1.11647 1.12344 1.12922 1.13305 1.14064 1.14889 1.15132 1.16410 1.17181 1.18115 1.18775 1.20252 1.21087 1.22033 1.23026 1.24039 1.24541 1.25853 1.28817 1.29647 1.30006 1.30338 1.31357 1.32172 1.32660 1.34194 1.34668 1.35653 1.36224 1.37027 1.37918 1.40435 1.41691 1.42100 1.42708 1.42837 1.44744 1.45391 1.46390 1.46482 1.46887 1.48283 1.49182 1.49509 1.50056 1.50730 1.51244 1.51716 1.52265 1.52638 1.52962 1.53883 1.54391 1.55284 1.56179 1.56319 1.56973 1.57536 1.58075 1.58746 1.58865 1.59566 1.60447 1.60980 1.61748 1.62228 1.62943 1.63439 1.63970 1.64864 1.65532 1.65617 1.66722 1.67789 1.68025 1.68304 1.69019 1.69853 1.70402 1.71172 1.71915 1.72483 1.73001 1.74039 1.74510 1.74738 1.75565 1.75853 1.76304 1.77429 1.77809 1.78281 1.78873 1.79468 1.79932 1.81930 1.82489 1.83172 1.83469 1.84304 1.85133 1.85742 1.87463 1.88478 1.88993 1.89762 1.90278 1.91340 1.91832 1.92323 1.92520 1.92835 1.94331 1.94683 1.95597 1.96446 1.96831 1.97336 1.97757 1.98191 1.98434 1.98892 2.01440 2.01479 2.02318 2.03654 2.04778 2.05832 2.06142 2.06880 2.07703 2.07956 2.08287 2.10169 2.10842 2.11948 2.12677 2.13085 2.13604 2.14207 2.15781 2.16924 2.17607 2.19857 2.21170 2.21603 2.22388 2.23179 2.24354 2.25313 2.26076 2.27173 2.27425 2.29018 2.29603 2.32189 2.32748 2.35046 2.35634 2.37860 2.39648 2.40246 2.40488 2.40987 2.41100 2.43509 2.43853 2.46314 2.46983 2.47327 2.47598 2.48879 2.49967 2.50781 2.51846 2.52442 2.53889 2.54106 2.54442 2.56122 2.56654 2.57007 2.57915 2.59217 2.60192 2.61203 2.61694 2.62562 2.62961 2.63606 2.65864 2.66646 2.67316 2.68365 2.68888 2.70004 2.70505 2.70723 2.71549 2.72578 2.72672 2.74537 2.75158 2.75615 2.76020 2.76524 2.76825 2.76982 2.78003 2.78295 2.78736 2.80292 2.80584 2.81314 2.82342 2.84083 2.84169 2.84445 2.84955 2.85364 2.86587 2.87420 2.88178 2.89423 2.90238 2.90772 2.91559 2.92909 2.93422 2.94093 2.94867 2.95648 2.97787 2.98315 3.00403 3.02988 3.04227 3.05244 3.05759 3.06369 3.06922 3.08465 3.09182 3.12170 3.12535 3.13142 3.14383 3.14760 3.17249 3.18871 3.19380 3.20654 3.20681 3.21908 3.23784 3.24009 3.25522 3.26836 3.29224 3.29687 3.34535 3.35278 3.36667 3.38259 3.38855 3.40593 3.41376 3.44215 3.45604 3.51953 3.54997 3.56327 3.59134 3.59997 3.60356 3.60777 3.63690 3.67185 3.67667 3.74009 3.76649 3.78959 3.79541 3.80238 3.80664 3.84431 3.85742 3.87762 3.89511 3.95302 3.99209 4.01896 4.02525 4.03386 4.04183 4.07641 4.09735 4.11270 4.13083 4.14581 4.16544 4.18251 4.20303 4.30934 4.32985 4.36129 4.41602 4.43165 4.57490 4.79432 4.83494 4.85920 5.02608 5.09913 5.11475 5.14928 5.28246 5.40746 5.45250 5.48250 5.66012 5.78687 5.80232 5.93276 9.78245 23.55950 23.63705 23.74831 23.82486 23.88317 23.89269 23.90234 23.92083 23.92441 23.95297 23.95558 23.97908 23.98284 24.00237 24.02637 24.05891 24.09869 24.09991 24.17062 24.18720 24.22596 24.22880 25.83429 26.13069 26.58608 35.58789 49.91906 49.95859 49.96145 50.06749 215.77325 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Cl O O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.404071 0.274213 0.028706 -0.062062 -0.209432 -0.416632 0.335618 0.119859 -0.401871 -0.192939 -0.090355 0.445331 -0.085499 -0.418646 -0.545777 -0.305759 0.603208 0.098771 -0.379461 -0.225967 -0.319048 -0.839645 -0.625300 -0.552425 -0.305197 0.775258 -0.198297 -0.223108 0.151525 0.161599 0.113847 0.112889 0.124164 0.125367 0.149739 0.123691 0.161323 0.121793 0.190164 0.161647 0.165848 0.178195 0.144578 0.144660 0.166984 0.192373 0.157566 0.152384 0.150873 0.161177 -0.00000 3.0088 0.3298 -0.5604 3.0783 -178.6655 -156.9858 -162.9734 -14.4637 -5.9656 6.9863 -12.4573 9.2225 3.2348 -14.4637 -5.9656 6.9863 159.7475 -25.0791 -1.4819 16.8646 51.2786 -18.9365 54.9559 -38.8944 -31.2982 25.9699 -16242.8331 -2740.4738 -1759.1728 -200.0835 -46.7698 -140.9854 88.2422 -93.8592 63.6780 -2876.5847 -2796.4892 -730.3147 101.5637 -113.1051 -80.3592 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS27 APULGAR 2022-04-29T00:00:00.000 0 Electronic spectrum enoxystrobinCONF26 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1667.7617867 RMSD=2.301e-09 PG=C01 [X(C22H22Cl1N1O4)] 0 7.224136161 -1.4722237876 0.3511167479 0 -2.4087981107 2.2322549989 -1.0959471878 0 -1.0235789829 -1.6665618729 -0.2313037173 0 -3.2718977449 0.8648293242 3.0242641997 0 0.149859462 -0.8763769926 1.5191336553 0 -1.1834412751 1.7856175702 -0.6216091454 0 -3.9955126364 0.6038144641 -0.1631100958 0 -3.4137847383 -0.5010483465 0.4878352175 0 -3.4192134756 1.9998142156 -0.0895901267 0 -5.1381589636 0.404370285 -0.9463995872 0 -3.9976691976 -1.7641848945 0.3318189996 0 -2.1966611826 -0.3842133626 1.3410348185 0 -5.7101049236 -0.8547186319 -1.0939131513 0 -5.1340976419 -1.9466001749 -0.4481646134 0 -0.90686313 -0.9772353658 0.9210342348 0 -2.1860943156 0.2481281693 2.5273436918 0 3.3503505958 0.3930220127 -1.1715978734 0 -0.2531593362 1.7353200828 -1.5153046068 0 2.1255427412 1.000089515 -1.6989081657 0 1.0075374411 1.2317281786 -0.9866222226 0 4.5306224877 0.448159471 -1.9308152401 0 3.3944291524 -0.2741257697 0.0679462 0 -0.4121091115 2.0969452348 -2.9660678837 0 5.7185364872 -0.1132554561 -1.473947572 0 4.5741385785 -0.8396942815 0.5340213942 0 5.7306534871 -0.7520543515 -0.2387335711 0 0.1735853995 -2.297231069 -0.7208801092 0 -3.1247932316 1.435193195 4.3297201569 0 -4.1937077077 2.7346259406 -0.3149139039 0 -2.9947571604 2.220828387 0.8886941292 0 -5.583492303 1.2565785479 -1.4498361379 0 -3.5450413609 -2.6128275874 0.8313171814 0 -6.5968576676 -0.9821598142 -1.7045596621 0 -5.5682007179 -2.9350785834 -0.5489571265 0 -1.272191078 0.2957437243 3.1139217891 0 2.1523478889 1.2652294279 -2.752700602 0 0.9775154205 0.9980768563 0.0716645094 0 4.5210855681 0.9467903589 -2.8944854213 0 2.4976545313 -0.3764210217 0.6686297252 0 0.3084706146 2.8720372196 -3.2422947305 0 -0.210746655 1.2229212489 -3.5924111751 0 -1.4168745303 2.4553650733 -3.1745823789 0 6.622695481 -0.0583017682 -2.0666286618 0 4.5972699845 -1.3545138433 1.4861233656 0 0.6015532528 -2.9518768182 0.0400370976 0 0.9101154158 -1.5465545894 -1.007616012 0 -0.1397585868 -2.871403491 -1.5904879171 0 -2.324704675 2.1821260346 4.3403043063 0 -2.9166187138 0.6577990815 5.0712746619 0 -4.0742384247 1.9141898978 4.5614268869 Gaussian 16 29-Apr-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 144 C1[X(C22H22ClNO4)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 377.6926999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;6;2;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:7.2241,-1.4722,.3511;-2.4088,2.2323,-1.0959;-1.0236,-1.6666,-.2313;-3.2719,.8648,3.0243;.1499,-.8764,1.5191;-1.1834,1.7856,-.6216;-3.9955,.6038,-.1631;-3.4138,-.501,.4878;-3.4192,1.9998,-.0896;-5.1382,.4044,-.9464;-3.9977,-1.7642,.3318;-2.1967,-.3842,1.341;-5.7101,-.8547,-1.0939;-5.1341,-1.9466,-.4482;-.9069,-.9772,.921;-2.1861,.2481,2.5273;3.3504,.393,-1.1716;-.2532,1.7353,-1.5153;2.1255,1.0001,-1.6989;1.0075,1.2317,-.9866;4.5306,.4482,-1.9308;3.3944,-.2741,.0679;-.4121,2.0969,-2.9661;5.7185,-.1133,-1.4739;4.5741,-.8397,.534;5.7307,-.7521,-.2387;.1736,-2.2972,-.7209;-3.1248,1.4352,4.3297;-4.1937,2.7346,-.3149;-2.9948,2.2208,.8887;-5.5835,1.2566,-1.4498;-3.545,-2.6128,.8313;-6.5969,-.9822,-1.7046;-5.5682,-2.9351,-.549;-1.2722,.2957,3.1139;2.1523,1.2652,-2.7527;.9775,.9981,.0717;4.5211,.9468,-2.8945;2.4977,-.3764,.6686;.3085,2.872,-3.2423;-.2107,1.2229,-3.5924;-1.4169,2.4554,-3.1746;6.6227,-.0583,-2.0666;4.5973,-1.3545,1.4861;.6016,-2.9519,.04;.9101,-1.5466,-1.0076;-.1398,-2.8714,-1.5905;-2.3247,2.1821,4.3403;-2.9166,.6578,5.0713;-4.0742,1.9142,4.5614; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/enoxystrobin/gas/CO #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 enoxystrobin CONF26 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 35 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1466 A 1298 A 1298 1883 1466 105 105 2689.9171734837 50 50 50 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 -0.0575083100 0.000000 10.421640 0.000000 8.270537 4.226963 0.000000 11.080355 4.426165 4.696978 0.000000 7.194768 4.800934 2.250640 4.123789 0.000000 9.069018 1.387797 3.477850 4.301383 3.666972 0.000000 11.421685 2.457573 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5.809271 5.605880 4.379370 6.505827 6.412878 5.625395 3.237027 9.502949 7.180481 8.858028 7.554538 10.878515 8.986717 8.373038 11.680527 9.929668 11.237718 7.980153 1.088380 4.946321 3.840348 6.232622 5.889623 7.349492 7.201622 3.544871 9.627460 6.820370 11.419548 7.974368 9.001316 9.049282 8.197578 12.737592 9.764065 8.123090 8.236187 8.730870 1.783691 1.782848 0.000000 C22H22ClNO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 377.6926999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;6;2;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-7.3028,-1.3588,.3657;2.4145,1.9994,-1.3392;.8009,-.4217,1.7271;3.5654,-2.267,-1.5916;-.1226,-1.7795,.1879;1.2093,1.3162,-1.2577;3.9443,.5908,-.0295;3.3398,-.4781,.6596;3.4969,1.0443,-1.4008;4.9828,1.2957,.59;3.7976,-.8028,1.9425;2.2275,-1.2841,.0797;5.4299,.9641,1.8645;4.8316,-.0946,2.5444;.8573,-1.2101,.6354;2.3878,-2.1201,-.9608;-3.4572,1.0025,-.2972;.1939,2.0605,-.9721;-2.2444,1.798,-.5048;-1.0457,1.3028,-.8638;-4.6983,1.651,-.1893;-3.4335,-.4003,-.1747;.2376,3.5421,-.7199;-5.8777,.9403,.0082;-4.6042,-1.1206,.024;-5.8204,-.4454,.1102;-.4875,-.2935,2.3549;3.597,-3.2447,-2.6377;4.3039,1.5877,-1.8949;3.1918,.2113,-2.0326;5.4456,2.1212,.0586;3.3275,-1.6237,2.4713;6.2378,1.5244,2.3214;5.1694,-.3695,3.5374;1.544,-2.6917,-1.3385;-2.3535,2.8669,-.3404;-.9303,.2424,-1.0583;-4.7429,2.7322,-.2692;-2.4932,-.9388,-.2107;-.4395,4.061,-1.4045;-.0974,3.7569,.2991;1.2431,3.934,-.8498;-6.8285,1.4522,.0835;-4.5756,-2.1984,.1216;-.891,-1.2754,2.6076;-1.1835,.2243,1.6949;-.3113,.2932,3.2542;2.8672,-3.0044,-3.4173;3.3993,-4.2448,-2.2398;4.6015,-3.2114,-3.0554; 0.3054449 0.0757757 0.0714116 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= 1298 RedAO= T EigKep= 1.03D-06 NBF= 1298 NBsUse= 1291 1.00D-06 EigRej= 7.45D-07 NBFU= 1291 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= 1410 1397 1404 1404 1410 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1667.76800841665 -1667.85140909563 -0.083400678972 -1667.85138243060 0.000026665024 -1667.85179106009 -0.000408629491 -1667.85186607510 -0.000075015010 -1667.85187743194 -0.000011356835 -1667.85187901486 -0.000001582925 -1667.85187915821 -0.000000143350 -1667.85187917720 -0.000000018990 -1667.85187917812 -0.000000000921 -1667.85187917856 -0.000000000434 -1667.85187917871 -0.000000000155 -1667.85187918 12 1.661282187274e+03 -9.289226205736e+03 3.270232474109e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3770538503 LenY= 3768387881 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. PT65782.899S 2022-04-29T19:29:31.000 -101.55068 -19.17987 -19.16723 -19.16519 -19.10226 -14.35761 -10.29825 -10.24542 -10.24063 -10.23738 -10.22159 -10.21845 -10.21602 -10.19399 -10.19070 -10.18800 -10.18682 -10.18645 -10.18441 -10.18417 -10.18401 -10.18188 -10.17810 -10.17618 -10.17597 -10.17538 -10.17460 -10.17253 -9.46537 -7.22916 -7.22065 -7.22028 -1.10236 -1.09191 -1.08895 -1.01167 -0.89346 -0.88885 -0.86600 -0.84601 -0.81529 -0.79460 -0.76788 -0.76205 -0.75219 -0.73883 -0.73643 -0.71733 -0.70565 -0.68078 -0.63503 -0.62523 -0.62261 -0.60785 -0.59358 -0.57870 -0.55945 -0.54435 -0.54072 -0.52416 -0.51861 -0.50150 -0.50020 -0.48990 -0.48826 -0.48010 -0.47911 -0.47216 -0.46994 -0.46432 -0.46063 -0.45327 -0.43884 -0.43519 -0.43188 -0.42843 -0.42282 -0.41765 -0.41513 -0.40520 -0.40290 -0.39997 -0.38370 -0.38075 -0.37798 -0.37151 -0.36654 -0.36393 -0.36078 -0.35909 -0.35393 -0.35133 -0.34638 -0.34242 -0.31493 -0.30950 -0.30284 -0.28716 -0.28060 -0.26954 -0.26555 -0.25943 -0.25559 -0.23534 -0.21582 -0.06566 -0.04375 -0.02676 -0.02300 -0.01644 -0.00405 -0.00279 0.00094 0.00537 0.00944 0.01255 0.01620 0.02027 0.02314 0.02565 0.03341 0.03476 0.03611 0.03935 0.04355 0.04807 0.05177 0.05423 0.05473 0.05882 0.06169 0.06272 0.06502 0.06940 0.07144 0.07578 0.07677 0.08172 0.08315 0.08658 0.08778 0.09187 0.09461 0.09845 0.10058 0.10449 0.10850 0.11101 0.11612 0.11685 0.11718 0.12281 0.12355 0.12554 0.12776 0.13109 0.13329 0.13427 0.13585 0.14137 0.14278 0.14582 0.14806 0.15141 0.15242 0.15286 0.15613 0.15698 0.15939 0.16060 0.16335 0.16534 0.16847 0.17134 0.17284 0.17823 0.18102 0.18167 0.18441 0.18836 0.19203 0.19336 0.19385 0.19452 0.19626 0.19830 0.19974 0.20027 0.20168 0.20681 0.20936 0.21046 0.21180 0.21337 0.21783 0.21787 0.21960 0.22201 0.22490 0.22627 0.22747 0.22998 0.23274 0.23588 0.23734 0.24043 0.24151 0.24580 0.24915 0.25326 0.25519 0.25694 0.25871 0.26104 0.26397 0.26509 0.26972 0.27475 0.27714 0.27850 0.28220 0.28411 0.28603 0.29139 0.29373 0.29528 0.29643 0.29774 0.29931 0.30192 0.30388 0.30562 0.30905 0.30973 0.31552 0.32007 0.32090 0.32338 0.32612 0.32677 0.32946 0.33316 0.33411 0.33672 0.34052 0.34467 0.34728 0.35093 0.35544 0.35664 0.36137 0.36202 0.36485 0.36715 0.37319 0.37478 0.37816 0.38069 0.38225 0.38431 0.38830 0.39212 0.39507 0.39842 0.40060 0.40121 0.40579 0.40921 0.41563 0.41952 0.42198 0.42337 0.42724 0.43113 0.43224 0.43527 0.43743 0.44147 0.44571 0.44718 0.44950 0.45102 0.45460 0.46005 0.46072 0.46367 0.46525 0.46891 0.47166 0.47316 0.47583 0.47849 0.48163 0.48681 0.49000 0.49201 0.49703 0.50031 0.50230 0.50428 0.50799 0.51174 0.51403 0.51674 0.52145 0.52342 0.52584 0.53063 0.53137 0.53239 0.53930 0.53984 0.54366 0.54861 0.55155 0.55433 0.56004 0.56446 0.56801 0.57111 0.57230 0.57498 0.57838 0.57898 0.58073 0.58384 0.58770 0.59305 0.59619 0.59732 0.60131 0.60427 0.60578 0.60781 0.60966 0.61143 0.61489 0.61683 0.61910 0.62137 0.62545 0.62839 0.63230 0.63402 0.63623 0.64186 0.64374 0.64891 0.65032 0.65230 0.65751 0.66334 0.66869 0.66938 0.67103 0.67304 0.67575 0.68013 0.68541 0.68699 0.69173 0.69270 0.69858 0.70234 0.70717 0.70925 0.71163 0.71519 0.71796 0.72378 0.72563 0.72980 0.73447 0.73534 0.73791 0.74264 0.74483 0.74695 0.75446 0.75617 0.76151 0.76408 0.76920 0.77299 0.77390 0.77805 0.77886 0.78371 0.79227 0.79996 0.80277 0.80414 0.81079 0.81356 0.81755 0.82238 0.82587 0.82613 0.83039 0.83358 0.84047 0.84572 0.85301 0.85426 0.85655 0.86007 0.86358 0.86751 0.87577 0.87659 0.87903 0.88453 0.89238 0.89635 0.89855 0.90424 0.90685 0.91372 0.92219 0.92898 0.93266 0.93370 0.93862 0.94344 0.94796 0.95610 0.95869 0.96415 0.96681 0.97179 0.97933 0.98418 0.98776 0.99222 0.99389 0.99581 1.00489 1.00693 1.01248 1.01557 1.02198 1.02788 1.03101 1.03423 1.03551 1.04609 1.04701 1.05378 1.05652 1.05959 1.06332 1.07164 1.07443 1.07986 1.08459 1.08612 1.09107 1.09326 1.09689 1.10315 1.10902 1.11295 1.11482 1.11790 1.11919 1.12006 1.12666 1.13124 1.13376 1.13440 1.14062 1.14460 1.14843 1.14976 1.15417 1.15791 1.16194 1.16259 1.16646 1.16770 1.17288 1.18036 1.18115 1.18514 1.18982 1.19212 1.19474 1.19796 1.19966 1.20075 1.20383 1.21267 1.21456 1.21859 1.22157 1.22642 1.22965 1.23138 1.23487 1.23725 1.24403 1.24472 1.24881 1.25230 1.25691 1.26182 1.26329 1.26748 1.26922 1.27315 1.27731 1.28065 1.28472 1.28926 1.29138 1.29352 1.29778 1.30361 1.30487 1.31028 1.31341 1.31907 1.32064 1.32335 1.32534 1.32815 1.33096 1.33557 1.33661 1.33996 1.34250 1.34556 1.35038 1.35262 1.36071 1.36151 1.36992 1.37161 1.37511 1.37867 1.38214 1.38555 1.38882 1.39544 1.39711 1.40111 1.40328 1.40938 1.41082 1.41567 1.41980 1.42344 1.42426 1.43362 1.43484 1.44375 1.44611 1.44954 1.45418 1.46088 1.46437 1.46766 1.47273 1.47804 1.47894 1.48581 1.49384 1.49901 1.50172 1.50485 1.51069 1.51240 1.51669 1.51931 1.52547 1.53345 1.53981 1.54551 1.54842 1.55350 1.56052 1.57012 1.57215 1.57484 1.57749 1.58893 1.59446 1.60149 1.60204 1.61040 1.61914 1.62362 1.62722 1.63025 1.63443 1.64186 1.64475 1.64652 1.65555 1.65860 1.66642 1.66931 1.67149 1.67530 1.67941 1.68877 1.69130 1.70783 1.71568 1.71734 1.72946 1.73999 1.74670 1.75176 1.75637 1.76104 1.77349 1.78187 1.78342 1.79190 1.79895 1.80671 1.81833 1.83125 1.83427 1.84878 1.85162 1.86155 1.86847 1.88102 1.88834 1.89343 1.90104 1.91125 1.91726 1.92963 1.93103 1.94302 1.94467 1.95534 1.95901 1.96309 1.96580 1.97512 1.98487 1.99064 1.99398 2.00011 2.00399 2.00801 2.01924 2.02353 2.02723 2.02922 2.03451 2.03952 2.04551 2.05053 2.06259 2.06896 2.07340 2.07976 2.08580 2.08780 2.09674 2.10313 2.10774 2.11535 2.12120 2.12872 2.13406 2.13800 2.14321 2.15189 2.15580 2.15921 2.16490 2.17504 2.18661 2.19495 2.20164 2.20866 2.21207 2.22242 2.23007 2.23208 2.24234 2.24859 2.26265 2.27013 2.27516 2.27865 2.28608 2.29326 2.30156 2.31369 2.32315 2.33760 2.33955 2.34276 2.34887 2.37218 2.38233 2.39498 2.40299 2.40679 2.41258 2.41812 2.42335 2.43480 2.45195 2.46506 2.47745 2.48465 2.49794 2.51722 2.53020 2.53828 2.54283 2.55302 2.56236 2.57068 2.57506 2.59259 2.59908 2.61929 2.62918 2.63488 2.63747 2.66182 2.66318 2.66855 2.67992 2.68737 2.69634 2.71894 2.72491 2.72933 2.74437 2.74555 2.75136 2.76291 2.76614 2.78639 2.78824 2.79170 2.79356 2.80205 2.80736 2.81528 2.82080 2.82597 2.82940 2.83199 2.84228 2.84945 2.85116 2.85365 2.86716 2.86930 2.87727 2.88009 2.88373 2.89069 2.89489 2.89748 2.90115 2.90250 2.90666 2.91151 2.91558 2.91948 2.92253 2.92599 2.93497 2.93961 2.94771 2.94894 2.95285 2.95851 2.96001 2.96638 2.97667 2.98003 2.98541 2.99356 2.99958 3.00121 3.01331 3.01660 3.01906 3.03643 3.04043 3.04752 3.05862 3.05902 3.06955 3.07354 3.08179 3.08832 3.09120 3.09316 3.10228 3.11285 3.11617 3.12044 3.12890 3.13871 3.15239 3.15767 3.16690 3.16898 3.17377 3.17789 3.18666 3.19174 3.19595 3.19920 3.20198 3.21894 3.22906 3.23606 3.23863 3.24259 3.24918 3.26046 3.26580 3.26828 3.27371 3.27777 3.28336 3.28528 3.28899 3.29226 3.30313 3.30881 3.31225 3.31494 3.32222 3.32819 3.33026 3.34052 3.34990 3.35361 3.35753 3.36617 3.36773 3.37331 3.37841 3.38659 3.39151 3.39769 3.40412 3.40748 3.42137 3.42690 3.42955 3.44062 3.44513 3.44972 3.45386 3.46121 3.46454 3.47752 3.48163 3.48745 3.49988 3.50961 3.52120 3.53081 3.53617 3.54411 3.54654 3.55633 3.55984 3.56677 3.57714 3.57811 3.58425 3.59354 3.60216 3.60768 3.61105 3.61603 3.61792 3.63319 3.63648 3.64407 3.64936 3.65309 3.65463 3.66601 3.66749 3.67171 3.68169 3.68907 3.70318 3.70390 3.71903 3.72440 3.73220 3.73622 3.74366 3.75586 3.76059 3.76755 3.77822 3.79142 3.79723 3.80051 3.80132 3.81854 3.82341 3.83620 3.83887 3.84825 3.85343 3.86142 3.87235 3.88597 3.89901 3.90300 3.91114 3.92593 3.92865 3.93776 3.94903 3.95416 3.96705 3.98026 3.98884 4.00530 4.01047 4.01965 4.02431 4.04327 4.06571 4.07564 4.09908 4.11183 4.12438 4.15078 4.16650 4.17123 4.17596 4.17976 4.18459 4.19562 4.20424 4.21422 4.22193 4.23039 4.23693 4.24017 4.24168 4.24963 4.25832 4.26169 4.27148 4.27631 4.28044 4.29378 4.29774 4.31297 4.32280 4.33244 4.33648 4.33749 4.34153 4.34654 4.35074 4.35694 4.36038 4.36266 4.36856 4.37115 4.37632 4.37994 4.39157 4.39640 4.39918 4.40302 4.42532 4.42765 4.43751 4.44238 4.44542 4.44790 4.45923 4.46741 4.47426 4.47557 4.47954 4.48610 4.49278 4.49411 4.50112 4.51033 4.51317 4.51954 4.52562 4.53295 4.54070 4.54968 4.55299 4.55582 4.56417 4.57058 4.57147 4.59499 4.60509 4.61816 4.62601 4.63796 4.64408 4.64944 4.65465 4.67136 4.67227 4.70344 4.71590 4.72675 4.74627 4.75725 4.77084 4.78536 4.79945 4.82912 4.83222 4.83798 4.85663 4.86131 4.88146 4.90164 4.91398 4.92232 4.95406 4.98453 4.99924 5.04508 5.06641 5.08825 5.09457 5.10761 5.12978 5.15884 5.16135 5.17163 5.18145 5.20733 5.21656 5.23088 5.25525 5.26821 5.27382 5.30775 5.31507 5.33223 5.34939 5.35591 5.38577 5.41303 5.42509 5.43479 5.43882 5.46378 5.47248 5.48120 5.50324 5.54832 5.56384 5.57241 5.60744 5.60878 5.63132 5.65871 5.68036 5.68436 5.71719 5.73321 5.74664 5.76081 5.77004 5.78152 5.78382 5.80624 5.81838 5.83162 5.83900 5.86103 5.86967 5.88116 5.89217 5.90193 5.91004 5.92385 5.94216 5.94950 5.95793 5.96102 5.97397 6.00256 6.01380 6.03026 6.06402 6.09378 6.13212 6.17551 6.20753 6.22694 6.27140 6.36803 6.38252 6.40965 6.43192 6.48012 6.50293 6.55652 6.59305 6.61690 6.85293 7.00045 7.04212 7.05969 7.08410 7.10439 7.10551 7.14179 7.14341 7.15346 7.16725 7.17687 7.18227 7.19466 7.19986 7.20845 7.23175 7.24087 7.24654 7.26891 7.27634 7.28382 7.30139 7.31287 7.31654 7.32443 7.32923 7.33520 7.34407 7.35383 7.36111 7.37602 7.39563 7.39780 7.40051 7.40849 7.42701 7.42943 7.43886 7.44332 7.44856 7.47012 7.48456 7.48825 7.49971 7.50391 7.51327 7.54728 7.55067 7.57007 7.58807 7.59295 7.62141 7.62493 7.63957 7.66301 7.67064 7.68449 7.69026 7.71672 7.72619 7.74118 7.77986 7.79457 7.80466 7.82753 7.85605 7.86690 7.88179 7.89089 7.89589 7.90279 7.93954 7.94637 7.94736 7.95411 7.95797 7.97506 7.98053 7.99514 7.99581 8.00210 8.00945 8.03730 8.06314 8.07078 8.08918 8.09552 8.14883 8.15310 8.19383 8.22611 8.23793 8.26951 8.27290 8.29795 8.33216 8.34639 8.35382 8.36704 8.39728 8.41945 8.43245 8.44427 8.47801 8.50387 8.52108 8.57559 8.64776 8.66804 8.75622 8.94259 9.37052 9.40033 10.03696 10.38917 10.49563 10.66233 11.11182 11.27288 14.42048 14.43744 14.46533 14.47634 14.50001 14.50726 14.51353 14.52863 14.53244 14.56092 14.56869 14.71361 14.82163 14.91007 14.95388 14.98355 15.07919 15.12004 15.16865 15.25780 24.00423 24.04399 24.28591 24.33287 24.40721 24.42560 24.51971 24.52065 24.92891 24.97329 24.98998 24.99508 25.12892 25.17122 25.33215 25.35807 25.41321 25.41452 25.71634 25.71719 25.79263 25.80624 26.04387 27.11273 28.13168 36.26199 50.23713 50.26239 50.28754 50.52427 216.04348 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Cl O O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.287177 -0.357710 -0.464661 -0.507347 -0.723156 -0.586225 0.551288 0.660744 -0.135049 -0.437700 -0.289594 0.137014 -0.355188 -0.232655 0.471044 0.089831 0.587741 0.534084 -0.184101 -0.172475 -0.292982 -0.422325 -0.459828 -0.769159 -0.707093 1.147208 -0.200364 -0.119182 0.139610 0.162836 0.121742 0.129661 0.132619 0.132058 0.194399 0.122970 0.161432 0.129263 0.248193 0.170926 0.176333 0.158977 0.145715 0.146266 0.162811 0.287085 0.146016 0.159263 0.150635 0.146206 -0.00000 3.1062 0.3927 -0.5742 3.1831 -178.3185 -157.0729 -162.7869 -14.2301 -5.8084 6.7252 -12.2590 8.9865 3.2725 -14.2301 -5.8084 6.7252 161.0153 -24.2479 -1.9062 17.0898 49.0052 -20.2188 52.7037 -37.4318 -30.5085 24.9938 -16231.6090 -2743.2715 -1762.0395 -205.5595 -50.3068 -133.3131 82.7924 -93.6426 60.3374 -2879.0134 -2794.3704 -732.1016 98.9373 -110.2416 -76.6374 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS27 APULGAR 2022-04-29T00:00:00.000 0 Single Point enoxystrobin CONF26 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1667.8518792 RMSD=6.966e-09 Dipole=-1.1944949,0.3700137,0.0677783 Quadrupole=-11.0545317,-0.6500407,11.7045724,1.2414162,-9.1524117,2.6973195 PG=C01 [X(C22H22Cl1N1O4)] 0 7.224136161 -1.4722237876 0.3511167479 0 -2.4087981107 2.2322549989 -1.0959471878 0 -1.0235789829 -1.6665618729 -0.2313037173 0 -3.2718977449 0.8648293242 3.0242641997 0 0.149859462 -0.8763769926 1.5191336553 0 -1.1834412751 1.7856175702 -0.6216091454 0 -3.9955126364 0.6038144641 -0.1631100958 0 -3.4137847383 -0.5010483465 0.4878352175 0 -3.4192134756 1.9998142156 -0.0895901267 0 -5.1381589636 0.404370285 -0.9463995872 0 -3.9976691976 -1.7641848945 0.3318189996 0 -2.1966611826 -0.3842133626 1.3410348185 0 -5.7101049236 -0.8547186319 -1.0939131513 0 -5.1340976419 -1.9466001749 -0.4481646134 0 -0.90686313 -0.9772353658 0.9210342348 0 -2.1860943156 0.2481281693 2.5273436918 0 3.3503505958 0.3930220127 -1.1715978734 0 -0.2531593362 1.7353200828 -1.5153046068 0 2.1255427412 1.000089515 -1.6989081657 0 1.0075374411 1.2317281786 -0.9866222226 0 4.5306224877 0.448159471 -1.9308152401 0 3.3944291524 -0.2741257697 0.0679462 0 -0.4121091115 2.0969452348 -2.9660678837 0 5.7185364872 -0.1132554561 -1.473947572 0 4.5741385785 -0.8396942815 0.5340213942 0 5.7306534871 -0.7520543515 -0.2387335711 0 0.1735853995 -2.297231069 -0.7208801092 0 -3.1247932316 1.435193195 4.3297201569 0 -4.1937077077 2.7346259406 -0.3149139039 0 -2.9947571604 2.220828387 0.8886941292 0 -5.583492303 1.2565785479 -1.4498361379 0 -3.5450413609 -2.6128275874 0.8313171814 0 -6.5968576676 -0.9821598142 -1.7045596621 0 -5.5682007179 -2.9350785834 -0.5489571265 0 -1.272191078 0.2957437243 3.1139217891 0 2.1523478889 1.2652294279 -2.752700602 0 0.9775154205 0.9980768563 0.0716645094 0 4.5210855681 0.9467903589 -2.8944854213 0 2.4976545313 -0.3764210217 0.6686297252 0 0.3084706146 2.8720372196 -3.2422947305 0 -0.210746655 1.2229212489 -3.5924111751 0 -1.4168745303 2.4553650733 -3.1745823789 0 6.622695481 -0.0583017682 -2.0666286618 0 4.5972699845 -1.3545138433 1.4861233656 0 0.6015532528 -2.9518768182 0.0400370976 0 0.9101154158 -1.5465545894 -1.007616012 0 -0.1397585868 -2.871403491 -1.5904879171 0 -2.324704675 2.1821260346 4.3403043063 0 -2.9166187138 0.6577990815 5.0712746619 0 -4.0742384247 1.9141898978 4.5614268869