Gaussian 16 GINC-CIBELES07 PAULAPLA Optimization difenoconazole_RS CONF74 water EM64L-G16RevC.01 15-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 44 44 105 105 712 (5D, 7F) 6-311+G(d,p) 126 126 C1[X(C19H17Cl2N3O3)] C1[X(C19H17Cl2N3O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 389.12759999999975 0 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;6;7;8;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0Cl0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3198,.2051,2.1733;-7.7481,.7521,.5672;3.4708,-.3266,-1.0234;3.0507,.3086,1.0941;-2.4686,1.578,-1.8316;3.6096,-2.5019,.744;4.0343,-2.4833,2.0108;5.6168,-3.3325,.6631;2.5326,-.4153,.0079;4.3624,.7517,-.7422;2.3638,-1.9037,.3449;4.3593,.748,.7726;1.1844,.1536,-.4201;5.7036,.4948,-1.3775;.1474,.4406,.4647;.924,.3438,-1.7749;-1.0831,.9148,.034;-.2982,.7963,-2.2351;-1.3033,1.0835,-1.3249;4.5675,-2.9927,-.0442;5.2338,-2.9921,1.9087;-3.6695,1.3508,-1.2095;-4.5695,2.4049,-1.1815;-4.019,.1091,-.6955;-5.8318,2.2209,-.6401;-5.2763,-.0712,-.1406;-6.1742,.9844,-.1176;3.9383,1.6896,-1.1209;1.989,-2.4316,-.5322;1.6418,-2.0444,1.1462;5.1174,.066,1.1776;4.5213,1.7372,1.2007;5.6319,.47,-2.4645;6.3933,1.2962,-1.112;6.1314,-.448,-1.0339;1.6932,.1217,-2.5003;-1.8506,1.1475,.7602;-.4687,.9264,-3.2953;4.4501,-3.109,-1.1093;5.8601,-3.135,2.7751;-4.2915,3.3677,-1.589;-3.3323,-.7264,-.7267;-6.5343,3.0424,-.6246;-5.5494,-1.0375,.2597; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2512903/Gau-17481.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2512903/" chk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RS/water/CONF74/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization difenoconazole_RS CONF74 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 35 35 16 16 16 14 14 14 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 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 0 0 2 2 2 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 -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 1 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 20 21 22 22 23 23 24 24 25 25 26 26 15 27 9 10 9 12 19 22 7 11 20 21 20 21 11 13 12 14 28 29 30 31 32 15 16 33 34 35 17 18 36 19 37 19 38 39 40 23 24 25 41 26 42 27 43 27 44 1.7334 1.7321 1.397 1.4271 1.4044 1.4173 1.3636 1.3714 1.3362 1.4384 1.334 1.3069 1.3102 1.3469 1.5354 1.5246 1.5148 1.5061 1.0968 1.0902 1.0878 1.0972 1.09 1.3931 1.3926 1.0896 1.0902 1.0909 1.3873 1.3822 1.0804 1.3869 1.0818 1.386 1.0817 1.0779 1.0786 1.3864 1.3885 1.3857 1.0817 1.386 1.082 1.3854 1.081 1.386 1.0811 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 13 11 13 13 12 14 28 14 28 28 9 29 30 29 30 30 10 31 32 31 32 32 15 16 16 33 34 35 34 35 35 13 17 17 18 36 36 19 37 37 19 38 38 17 18 18 8 39 39 8 40 40 23 24 24 25 41 41 26 42 42 27 43 43 27 44 44 25 26 26 108.7908 108.9615 121.3095 122.1788 109.6923 127.6567 102.257 101.8865 106.8857 107.2993 111.2825 111.7431 110.5514 109.0353 101.1783 110.1416 109.6579 115.0418 110.2801 110.1563 111.6484 108.6419 108.465 109.3053 111.0975 107.5659 103.2701 111.1912 109.2384 111.6678 112.9661 108.4478 123.8381 119.3049 116.7755 111.4779 109.5878 111.3313 107.5359 108.6821 108.0925 121.6054 116.1423 122.2485 122.2781 119.4686 118.2492 119.1122 119.6333 121.2544 119.3646 120.34 120.2953 122.9493 116.7944 120.2078 110.5814 123.0484 126.3439 115.5668 121.4538 122.9756 116.8461 122.4463 120.6018 119.8828 120.1479 119.9671 119.5268 121.3381 119.1328 119.4076 119.7788 120.8125 119.6855 119.5854 120.7256 119.5627 119.5475 120.8891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 10 10 10 9 9 9 12 12 12 9 9 9 22 22 19 19 11 20 7 7 7 20 20 20 7 7 11 11 6 6 21 21 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 11 11 3 3 3 14 14 14 28 28 28 3 3 3 12 12 12 28 28 28 9 9 16 16 9 9 15 15 1 1 13 13 13 13 36 36 15 15 37 37 16 16 38 38 5 5 24 24 5 5 23 23 22 22 41 41 22 22 42 42 23 23 43 43 24 24 44 44 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 9 9 9 10 10 10 9 9 9 12 12 12 19 19 22 22 7 7 11 11 11 11 11 11 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 4 11 13 12 14 28 3 11 13 10 31 32 17 18 23 24 21 21 9 29 30 9 29 30 8 39 8 39 8 40 6 39 7 40 6 29 30 6 29 30 6 29 30 15 16 15 16 15 16 4 31 32 4 31 32 4 31 32 33 34 35 33 34 35 33 34 35 1 17 1 17 18 36 18 36 19 37 19 37 19 38 19 38 5 18 5 18 5 17 5 17 25 41 25 41 26 42 26 42 27 43 27 43 27 44 27 44 2 26 2 26 2 25 2 25 -17.0926 -137.0939 103.7017 30.2615 152.4055 -86.2111 -4.9426 112.1626 -126.2015 23.2086 -96.679 143.6667 -31.9588 150.5743 140.5201 -43.2036 -173.6577 -0.9826 87.3136 -152.0705 -35.4263 -83.9655 36.6505 153.2947 1.3731 179.6129 173.5391 -8.2211 0.3146 -178.9999 -1.0792 -179.2474 0.4688 179.7718 58.7704 -61.4571 179.9939 -58.085 -178.3125 63.1385 179.4084 59.1808 -59.3682 -166.8285 16.5636 -48.2118 135.1803 75.0084 -101.5995 -31.8756 87.6844 -149.7558 -150.5441 -30.9841 91.5756 84.1384 -156.3016 -33.7418 64.1502 -176.9232 -57.3963 177.6827 -63.3907 56.1362 -56.9356 61.991 -178.4821 1.528 -177.7343 178.2148 -1.0475 176.9193 -2.3235 0.075 -179.1679 -177.8873 2.234 1.4128 -178.4658 0.5076 -179.5746 179.7593 -0.323 -178.168 -0.7844 1.7086 179.0922 177.3955 -0.145 -2.5223 179.9373 176.1554 -3.3087 -0.1939 -179.658 -176.6543 2.7837 -0.5144 178.9235 0.7405 -179.6326 -179.7944 -0.1675 0.6669 179.9876 -178.7835 0.5372 179.7 -0.5886 0.0771 179.7884 179.5931 -0.1183 0.2803 -179.4311 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 739 A 712 A 1142 739 2700.8220682875 44 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= 712 RedAO= T EigKep= 1.40D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 5.53D-07 NBFU= 709 Berny optimization. local minimum Step number 25 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00097 0.00371 0.00518 0.00758 0.00775 0.00963 0.01254 0.01514 0.01873 0.01953 0.02103 0.02221 0.02251 0.02256 0.02258 0.02266 0.02271 0.02274 0.02276 0.02277 0.02282 0.02295 0.02322 0.02388 0.02646 0.02679 0.02813 0.03100 0.03552 0.04042 0.04093 0.04582 0.05191 0.05277 0.05638 0.05772 0.05825 0.05921 0.05977 0.06985 0.08454 0.09227 0.09886 0.10225 0.10828 0.11221 0.12839 0.15013 0.15676 0.15710 0.15851 0.15939 0.15964 0.15991 0.16001 0.16005 0.16016 0.16027 0.16052 0.16118 0.16134 0.20468 0.20620 0.21871 0.22147 0.22563 0.23076 0.23274 0.23656 0.24491 0.24566 0.24808 0.24860 0.25057 0.25156 0.25816 0.27191 0.28095 0.29447 0.30813 0.31842 0.32117 0.32396 0.33582 0.34037 0.34488 0.34758 0.34806 0.34829 0.34847 0.34867 0.35689 0.35762 0.35787 0.35820 0.35825 0.35887 0.35925 0.35991 0.36204 0.36576 0.37008 0.38227 0.38665 0.39678 0.40992 0.43291 0.43532 0.43789 0.44344 0.45622 0.47533 0.47684 0.47867 0.47908 0.48132 0.48294 0.49281 0.50915 0.51266 0.53505 0.55003 0.55437 0.60144 0.62031 0.64853 -9.69747258e-10 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 3.34500 3.33956 2.67545 2.74023 2.70430 2.72237 2.61433 2.63722 2.57674 2.74454 2.54109 2.49572 2.50693 2.57612 2.91782 2.89502 2.87015 2.85453 2.07043 2.05934 2.05248 2.06971 2.05857 2.64642 2.64538 2.06391 2.06570 2.06516 2.62953 2.62309 2.04331 2.63031 2.04296 2.62897 2.04616 2.03608 2.03866 2.62497 2.63163 2.63439 2.04622 2.62972 2.04658 2.62772 2.04530 2.63149 2.04544 1.89444 1.89023 2.08209 2.12718 1.91014 2.23601 1.79101 1.79125 1.85719 1.85855 1.94851 1.95139 1.91627 1.93041 1.76082 1.90892 1.89385 2.02107 1.92347 1.94398 1.94678 1.89703 1.88694 1.88853 1.94050 1.90329 1.79739 1.92403 1.88785 1.94533 1.98262 1.92188 2.16864 2.07755 2.03676 1.93157 1.91228 1.92716 1.88910 1.90371 1.89933 2.13034 2.01746 2.13537 2.13467 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-0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00002 0.00003 -0.00001 -0.00000 -0.00004 -0.00003 -0.00001 -0.00000 0.00003 0.00001 0.00002 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00005 -0.00003 -0.00003 -0.00001 0.00004 0.00002 0.00003 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 3.34501 3.33957 2.67547 2.74023 2.70430 2.72237 2.61435 2.63724 2.57674 2.74454 2.54110 2.49572 2.50694 2.57612 2.91783 2.89502 2.87016 2.85453 2.07043 2.05934 2.05248 2.06971 2.05857 2.64642 2.64538 2.06391 2.06570 2.06516 2.62953 2.62310 2.04331 2.63031 2.04296 2.62897 2.04616 2.03608 2.03866 2.62497 2.63163 2.63438 2.04622 2.62972 2.04658 2.62772 2.04530 2.63148 2.04544 1.89445 1.89023 2.08208 2.12719 1.91014 2.23601 1.79101 1.79125 1.85720 1.85855 1.94852 1.95140 1.91627 1.93040 1.76083 1.90892 1.89385 2.02106 1.92347 1.94397 1.94679 1.89702 1.88695 1.88852 1.94052 1.90328 1.79739 1.92403 1.88785 1.94534 1.98263 1.92188 2.16864 2.07755 2.03676 1.93157 1.91228 1.92716 1.88910 1.90371 1.89933 2.13034 2.01746 2.13537 2.13467 2.06744 2.08106 2.07591 2.09894 2.10834 2.07998 2.11349 2.08971 2.13842 2.04030 2.10363 1.92730 2.14258 2.21315 2.00490 2.12494 2.15328 2.05789 2.10578 2.11786 2.08539 2.09044 2.10735 2.08391 2.09602 2.10324 2.07681 2.09984 2.10652 2.07809 2.09980 2.10527 2.08064 2.07827 2.12427 -0.29342 -2.37747 1.79711 0.56014 2.69831 -1.46106 -0.12170 1.90077 -2.23304 0.46103 -1.61631 2.56467 -0.44577 2.73949 2.15384 -1.04880 -3.01550 -0.01285 1.58231 -2.62014 -0.55641 -1.39251 0.68822 2.75194 0.01881 -3.14054 3.01036 -0.14899 0.00310 -3.12641 -0.01565 -3.13859 0.00769 3.13698 1.09885 -0.98693 -3.07664 -0.92281 -3.00858 1.18489 -3.06415 1.13326 -0.95646 -2.99814 0.16763 -0.94279 2.22298 1.21889 -1.89853 -0.60852 1.45392 -2.64591 -2.66654 -0.60410 1.57925 1.39053 -2.83021 -0.64686 1.10010 -3.10127 -1.00954 3.07410 -1.12727 0.96446 -0.99322 1.08860 -3.10286 0.02483 -3.12325 -3.14042 -0.00532 3.11938 -0.01643 0.00015 -3.13565 -3.13648 0.00754 0.01121 -3.12795 -0.00105 -3.13791 3.13472 -0.00215 -3.10830 -0.01191 0.03085 3.12723 3.10586 0.00701 -0.04039 -3.13924 3.07993 -0.06184 -0.00016 3.14125 -3.08520 0.05950 -0.00679 3.13792 0.00622 3.14150 -3.13519 0.00009 0.00748 3.14123 -3.13724 -0.00348 3.13713 -0.00549 0.00187 -3.14075 3.13915 -0.00141 0.00542 -3.13514 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.000541 0.000129 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.741189e-10 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 1 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 20 21 22 22 23 23 24 24 25 25 26 26 15 27 9 10 9 12 19 22 7 11 20 21 20 21 11 13 12 14 28 29 30 31 32 15 16 33 34 35 17 18 36 19 37 19 38 39 40 23 24 25 41 26 42 27 43 27 44 1.7701 1.7672 1.4158 1.4501 1.4311 1.4406 1.3834 1.3956 1.3636 1.4523 1.3447 1.3207 1.3266 1.3632 1.544 1.532 1.5188 1.5106 1.0956 1.0898 1.0861 1.0952 1.0893 1.4004 1.3999 1.0922 1.0931 1.0928 1.3915 1.3881 1.0813 1.3919 1.0811 1.3912 1.0828 1.0774 1.0788 1.3891 1.3926 1.3941 1.0828 1.3916 1.083 1.3905 1.0823 1.3925 1.0824 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 13 11 13 13 12 14 28 14 28 28 9 29 30 29 30 30 10 31 32 31 32 32 15 16 16 33 34 35 34 35 35 13 17 17 18 36 36 19 37 37 19 38 38 17 18 18 8 39 39 8 40 40 23 24 24 25 41 41 26 42 42 27 43 43 27 44 44 25 26 26 108.5436 108.3021 119.2952 121.8786 109.4428 128.114 102.6174 102.631 106.4094 106.4873 111.6416 111.8062 109.7943 110.6044 100.8878 109.373 108.5096 115.7986 110.2069 111.3817 111.5425 108.692 108.1136 108.2048 111.1827 109.0503 102.9827 110.239 108.166 111.4595 113.596 110.1157 124.2542 119.0346 116.6978 110.6705 109.5657 110.418 108.2373 109.0744 108.8236 122.0594 115.5917 122.3479 122.3076 118.4559 119.2357 118.9406 120.2605 120.7987 119.1738 121.094 119.7316 122.5229 116.9005 120.5289 110.4263 122.7609 126.8039 114.8723 121.75 123.3739 117.908 120.6529 121.344 119.4843 119.7733 120.7424 119.3994 120.0936 120.5067 118.9922 120.3121 120.6947 119.066 120.3096 120.6228 119.2123 119.0758 121.7119 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 10 10 10 9 9 9 12 12 12 9 9 9 22 22 19 19 11 20 7 7 7 20 20 20 7 7 11 11 6 6 21 21 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 11 11 3 3 3 14 14 14 28 28 28 3 3 3 12 12 12 28 28 28 9 9 16 16 9 9 15 15 1 1 13 13 13 13 36 36 15 15 37 37 16 16 38 38 5 5 24 24 5 5 23 23 22 22 41 41 22 22 42 42 23 23 43 43 24 24 44 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 9 9 9 10 10 10 9 9 9 12 12 12 19 19 22 22 7 7 11 11 11 11 11 11 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 4 11 13 12 14 28 3 11 13 10 31 32 17 18 23 24 21 21 9 29 30 9 29 30 8 39 8 39 8 40 6 39 7 40 6 29 30 6 29 30 6 29 30 15 16 15 16 15 16 4 31 32 4 31 32 4 31 32 33 34 35 33 34 35 33 34 35 1 17 1 17 18 36 18 36 19 37 19 37 19 38 19 38 5 18 5 18 5 17 5 17 25 41 25 41 26 42 26 42 27 43 27 43 27 44 27 44 2 26 2 26 2 25 2 -16.8131 -136.22 102.965 32.0955 154.6037 -83.7105 -6.9725 108.907 -127.9428 26.4155 -92.6069 146.9451 -25.5377 156.9653 123.4032 -60.0952 -172.7752 -0.7391 90.6606 -150.1211 -31.8782 -79.7809 39.4374 157.6804 1.0802 -179.9388 172.4802 -8.5389 0.1803 -179.1295 -0.8974 -179.8271 0.4393 179.7365 62.9608 -56.5465 -176.2785 -52.8713 -172.3786 67.8894 -175.5612 64.9316 -54.8004 -171.7798 9.6036 -54.0172 127.3661 69.8374 -108.7792 -34.8671 83.3025 -151.601 -152.7827 -34.6131 90.4834 79.67 -162.1604 -37.0639 63.032 -177.6884 -57.8413 176.1334 -64.5871 55.26 -56.9059 62.3736 -177.7793 1.4215 -178.9509 -179.9323 -0.3048 178.7295 -0.9394 0.0093 -179.6595 -179.709 0.4318 0.641 -179.2183 -0.06 -179.7896 179.6064 -0.1232 -178.0896 -0.681 1.7689 179.1775 177.9506 0.4007 -2.3161 -179.866 176.4667 -3.5438 -0.0094 179.9801 -176.7685 3.4085 -0.3885 179.7885 0.3566 179.9944 -179.6329 0.005 0.4281 179.9789 -179.7497 -0.1989 179.7437 -0.3149 0.1073 -179.9514 179.8609 -0.0806 0.3115 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0521144703 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;6;7;8;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0Cl0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3198,.2051,2.1733;-7.7481,.7521,.5672;3.4708,-.3266,-1.0234;3.0507,.3086,1.0942;-2.4686,1.578,-1.8316;3.6096,-2.502,.744;4.0343,-2.4833,2.0108;5.6168,-3.3325,.6631;2.5326,-.4153,.0079;4.3625,.7517,-.7422;2.3639,-1.9037,.3449;4.3593,.748,.7726;1.1844,.1536,-.4201;5.7036,.4948,-1.3775;.1474,.4406,.4647;.924,.3438,-1.7749;-1.0831,.9148,.0341;-.2982,.7963,-2.2351;-1.3033,1.0835,-1.3249;4.5675,-2.9927,-.0441;5.2338,-2.9921,1.9087;-3.6695,1.3508,-1.2095;-4.5695,2.405,-1.1815;-4.019,.1091,-.6955;-5.8318,2.2209,-.6401;-5.2763,-.0712,-.1406;-6.1742,.9844,-.1176;3.9383,1.6896,-1.1209;1.989,-2.4316,-.5322;1.6418,-2.0444,1.1462;5.1173,.066,1.1776;4.5213,1.7372,1.2007;5.6319,.47,-2.4645;6.3933,1.2962,-1.112;6.1314,-.448,-1.0339;1.6932,.1217,-2.5003;-1.8506,1.1475,.7602;-.4687,.9264,-3.2953;4.4501,-3.109,-1.1093;5.8601,-3.135,2.7751;-4.2915,3.3677,-1.589;-3.3323,-.7264,-.7267;-6.5343,3.0424,-.6246;-5.5494,-1.0375,.2597; 0.000000 8.244387 0.000000 4.520057 11.382373 0.000000 2.938267 10.820778 2.250308 0.000000 5.069490 5.857411 6.289522 6.374531 0.000000 4.493773 11.815976 2.806287 2.886918 7.760458 0.000000 4.588251 12.303590 3.764976 3.098796 8.575955 1.336208 0.000000 6.546283 13.975475 4.060159 4.475289 9.783195 2.173766 2.245312 0.000000 3.157632 10.361884 1.397024 1.404429 5.689397 2.460908 3.247085 4.295554 0.000000 5.014220 12.181157 1.427144 2.299812 6.966597 3.655410 4.260480 4.497652 2.296267 0.000000 3.459599 10.457301 2.363259 2.434685 6.341363 1.438385 2.429313 3.567088 1.535447 3.496786 0.000000 4.309812 12.109164 2.273683 1.417323 7.354705 3.335419 3.475589 4.271236 2.296693 1.514822 3.346088 0.000000 2.734284 9.006867 2.412899 2.408315 4.167295 3.779993 4.580859 5.742105 1.524559 3.249810 2.491754 3.443200 0.000000 6.455841 13.593978 2.405247 3.630631 8.256188 4.226870 4.809983 4.338192 3.578090 1.506067 4.457960 2.548388 4.632024 0.000000 1.733412 7.902346 3.721279 2.973684 3.662022 4.552255 5.103691 6.647511 2.574912 4.395441 3.228432 4.234300 1.393061 5.853847 0.000000 3.996581 8.992069 2.738724 3.571475 3.610593 4.653556 5.656674 6.440604 2.518339 3.613290 3.408538 4.295858 1.392619 4.798454 2.372326 0.000000 2.654855 6.688264 4.837108 4.310429 2.416665 5.848020 6.453111 7.957613 3.852666 5.503045 4.463434 5.494839 2.434646 6.944653 1.387265 2.761639 0.000000 4.490632 7.959612 4.115220 4.747334 2.341909 5.918157 6.895971 7.773934 3.809523 4.894165 4.586209 5.544490 2.430144 6.070267 2.759326 1.382166 2.403982 0.000000 3.955157 6.725001 4.987120 5.040760 1.363603 6.424316 7.234548 8.446320 4.328557 5.705273 5.015933 6.047873 2.805720 7.031738 2.391709 2.389631 1.386936 1.386046 0.000000 5.760769 12.886882 3.044627 3.807237 8.578677 1.334040 2.183219 1.310227 3.284311 3.814425 2.488612 3.834460 4.635244 3.902719 5.619906 5.234777 6.870503 6.544624 7.260964 0.000000 5.868588 13.577548 4.337116 4.040364 9.705890 2.057911 1.306930 1.346862 4.189284 4.669373 3.444825 4.005499 5.631741 4.814449 6.303991 6.578154 7.660415 7.882078 8.354670 2.063417 0.000000 5.354479 4.488855 7.337087 7.180134 1.371435 8.464323 9.188013 10.567640 6.562551 8.067835 7.029195 8.291807 5.061356 9.413604 4.266172 4.736448 2.902747 3.567198 2.384087 9.384676 10.385251 0.000000 6.324495 3.986618 8.493145 8.224415 2.349501 9.730501 10.397682 11.835601 7.733573 9.094307 8.304594 9.289127 6.225461 10.451009 5.368242 5.897367 3.981600 4.684195 3.526343 10.673006 11.609618 1.386382 0.000000 5.202355 3.989227 7.509680 7.295458 2.419128 8.190556 8.882629 10.321783 6.610093 8.406204 6.773119 8.529929 5.210933 9.754118 4.337625 5.064925 3.130618 4.084953 2.953101 9.152800 10.100229 1.388532 2.410399 0.000000 7.058366 2.699489 9.652727 9.250036 3.625416 10.647074 11.247090 12.790940 8.793859 10.300069 9.227749 10.393432 7.317755 11.687070 6.335683 7.102916 4.970940 5.932410 4.719095 11.648246 12.494788 2.399298 1.385727 2.783657 0.000000 6.061862 2.699800 8.795225 8.426574 3.669066 9.254671 9.855652 11.399136 7.817827 9.692455 7.871801 9.713329 6.470637 11.063762 5.481274 6.425412 4.311017 5.469914 4.303514 10.268586 11.099242 2.397071 2.777411 1.386005 2.410748 0.000000 6.930122 1.732103 9.775733 9.328616 4.125682 10.421999 10.989451 12.580584 8.819421 10.557676 9.025121 10.573644 7.411525 11.954401 6.371575 7.317143 5.093765 6.248658 5.019248 11.454501 12.249910 2.756753 2.392645 2.396807 1.385369 1.385992 0.000000 5.113649 11.844834 2.071941 2.757069 6.447152 4.599486 5.218225 5.587634 2.771386 1.096830 4.188010 2.156271 3.230169 2.147022 4.294729 3.365198 5.210437 4.470708 5.280399 4.845541 5.725037 7.615839 8.538015 8.123866 9.796281 9.432311 10.186511 0.000000 4.130239 10.303222 2.620745 3.358764 6.134840 2.063972 3.263886 3.924441 2.157066 3.976302 1.090195 4.175022 2.709834 4.803811 3.554541 3.222035 4.577871 4.307054 4.880931 2.683591 4.098930 6.839886 8.174844 6.525208 9.100668 7.649111 8.858789 4.596808 0.000000 2.804106 9.814573 3.317106 2.743059 6.235743 2.059922 2.581578 4.206333 2.177892 4.334284 1.087760 3.914285 2.737408 5.414295 2.978678 3.840720 4.173530 4.823489 4.956103 3.297875 3.792419 6.729486 7.987151 6.330393 8.788483 7.308107 8.476982 4.935189 1.757141 0.000000 4.901795 12.898214 2.776610 2.082511 8.299944 3.009283 2.892376 3.473291 2.877655 2.173893 3.486398 1.097178 4.245970 2.656377 5.034773 5.136027 6.361928 6.442728 6.965797 3.339250 3.146459 9.195553 10.240690 9.326509 11.306257 10.477764 11.402595 3.051202 4.352960 4.066224 0.000000 4.576728 12.325236 3.210784 2.053018 7.621018 4.360075 4.325026 5.214459 3.164005 2.184309 4.317803 1.089970 4.033568 3.096506 4.621056 4.871995 5.783376 5.993184 6.382151 4.891168 4.834823 8.546840 9.421487 8.898530 10.526618 10.052959 10.802690 2.394205 5.176363 4.753419 1.774455 0.000000 7.056820 13.722102 2.716918 4.399170 8.200442 4.818409 5.594845 4.923529 4.062295 2.158071 4.920111 3.489393 4.905069 1.089636 6.217772 4.759844 7.178607 5.943554 7.054933 4.356756 5.591965 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9.426330 9.969843 11.612587 7.919646 9.788168 8.032933 9.863704 6.547275 11.140189 5.538802 6.508592 4.349155 5.545554 4.355373 10.502382 11.252033 2.403844 2.798415 1.391586 2.430712 0.000000 6.754430 1.767218 9.756058 9.255927 4.145783 10.417099 10.882123 12.609253 8.769287 10.520544 9.030837 10.537197 7.356592 11.917291 6.260500 7.325889 4.985995 6.288459 5.008647 11.532072 12.181467 2.751733 2.399184 2.399682 1.390529 1.392523 0.000000 5.243244 11.776622 2.076493 2.728112 6.411357 4.605337 5.304969 5.569097 2.762201 1.095626 4.183124 2.157958 3.216651 2.165390 4.335782 3.251866 5.230337 4.360800 5.232857 4.790889 5.789023 7.576115 8.364714 8.189839 9.624529 9.467242 10.101770 0.000000 4.137844 10.435261 2.567568 3.376547 6.325282 2.076377 3.292129 3.974607 2.150117 3.942260 1.089757 4.138151 2.782800 4.744630 3.609102 3.386308 4.679603 4.501464 5.039728 2.724548 4.150482 7.025674 8.247491 6.809163 9.165377 7.887416 8.987212 4.556508 0.000000 2.731141 9.765224 3.328707 2.805271 6.304324 2.066358 2.584021 4.235582 2.185338 4.373947 1.086124 3.964552 2.745263 5.463460 2.952452 3.907629 4.176297 4.902550 5.002306 3.327167 3.817259 6.772028 7.849087 6.539570 8.631436 7.450765 8.435699 4.936098 1.771974 0.000000 5.025759 12.827991 2.745752 2.089642 8.316332 2.883133 2.922526 3.206158 2.859522 2.173367 3.422816 1.095246 4.244720 2.692073 5.082932 5.089844 6.403141 6.406525 6.965504 3.046766 3.069796 9.196318 10.041363 9.496422 11.096221 10.597654 11.332961 3.061387 4.229649 4.061899 0.000000 4.808025 12.298314 3.239211 2.059273 7.675693 4.290381 4.330266 4.989896 3.200927 2.195008 4.325070 1.089349 4.091703 3.113360 4.753257 4.846802 5.898500 5.974890 6.426149 4.688137 4.731620 8.585949 9.238639 9.122397 10.338047 10.227251 10.774136 2.420741 5.154660 4.806833 1.790782 0.000000 7.161858 13.675915 2.701527 4.415170 8.159969 4.890443 5.796748 5.045841 4.067002 2.153911 4.924805 3.498728 4.895201 1.092174 6.241348 4.677082 7.182113 5.852016 7.005814 4.374592 5.816001 9.393710 10.347416 9.845058 11.624906 11.174459 11.981138 2.493193 4.957908 5.951494 3.722254 4.053562 0.000000 7.179248 14.222736 3.362498 4.169459 8.885744 5.115059 5.640985 5.014997 4.412388 2.140706 5.382469 2.856832 5.409583 1.093121 6.584935 5.526251 7.634340 6.728473 7.688849 4.707241 5.537659 10.058316 10.874824 10.597514 12.126646 11.872558 12.565608 2.511509 5.749779 6.296743 2.972132 3.035169 1.770597 0.000000 6.793368 14.003940 2.656890 3.859637 8.885516 3.768224 4.447013 3.443776 3.773556 2.151245 4.283612 2.799910 5.042551 1.092833 6.285865 5.290812 7.460218 6.628796 7.597701 3.081508 4.220094 9.981115 10.960918 10.292178 12.145875 11.539033 12.390862 3.070467 4.534599 5.285018 2.497283 3.510517 1.779672 1.777663 0.000000 4.914307 10.020268 2.318945 3.782213 4.498536 4.726701 5.844650 6.284534 2.686953 3.140241 3.661367 4.175476 2.138049 4.062418 3.364673 1.081274 3.856183 2.135886 3.374692 5.070387 6.616782 5.709081 6.791888 6.100505 8.039052 7.458826 8.308547 2.869317 3.402674 4.313786 4.923478 4.827654 3.807085 4.892947 4.628071 0.000000 2.781007 5.746100 5.851695 5.049190 2.699921 6.574362 6.985887 8.719744 4.741329 6.486576 5.242319 6.338420 3.419560 7.951659 2.149685 3.855936 1.081087 3.399633 2.155708 7.719530 8.259192 2.599478 3.276399 2.903002 4.051171 3.747535 4.229978 6.162982 5.488373 4.735048 7.136160 6.574737 8.200887 8.552208 8.396675 4.937210 0.000000 5.622139 8.368956 4.730208 5.632273 2.571291 6.850718 7.887048 8.630733 4.684154 5.405282 5.550518 6.276637 3.423326 6.397224 3.854799 2.156759 3.394196 1.082783 2.145217 7.383805 8.832287 3.906870 4.929392 4.521908 6.224921 5.904861 6.614873 4.831475 5.224219 5.848995 7.158047 6.713233 6.056025 7.092270 7.067113 2.475430 4.290521 0.000000 6.208287 13.080831 2.878930 4.184768 8.599113 2.130046 3.236712 2.152527 3.458487 3.718285 2.838104 4.047929 4.728710 3.628871 5.837787 5.146498 7.033293 6.457704 7.287911 1.077445 3.156369 9.477752 10.661164 9.392558 11.677586 10.523999 11.596707 4.699478 2.668125 3.793467 3.604352 5.110024 3.879992 4.589564 2.885329 4.660536 7.908530 6.994532 0.000000 6.371284 14.158601 5.438211 4.743790 10.682783 3.135716 2.099398 2.154119 5.172723 5.580427 4.479165 4.624226 6.591266 5.764673 7.097160 7.675304 8.475323 8.967655 9.313850 3.141307 1.078810 11.270282 12.216027 11.167157 13.021336 12.033111 12.919549 6.583929 5.189839 4.674958 3.656118 5.216046 6.643213 6.151670 4.965844 7.622274 8.994249 9.818893 4.169282 0.000000 6.337783 4.888706 8.449827 8.025668 2.597441 9.909122 10.457495 11.978755 7.716255 8.842711 8.535045 9.027538 6.229076 10.191455 5.392532 5.918718 4.068619 4.756843 3.657432 10.897116 11.667790 2.143782 1.082814 3.400341 2.158503 3.881097 3.388472 8.139562 8.611984 8.240366 10.011611 9.044210 10.197119 10.643167 10.903626 6.810609 3.682519 4.921747 10.889397 12.439689 0.000000 5.159550 4.884031 7.041639 7.097818 2.660972 7.725867 8.463795 9.869755 6.220207 8.071963 6.299341 8.329528 4.871877 9.328145 4.169042 4.678492 3.150164 3.804459 2.904692 8.681490 9.682610 2.150508 3.402161 1.083005 3.882639 2.153957 3.387733 7.824557 5.996292 5.887985 9.028838 8.839026 9.281719 10.142225 9.688951 5.539840 3.085069 4.177707 8.585132 10.559921 4.286682 0.000000 7.480922 2.871429 10.417845 9.770704 4.536349 11.424698 11.838206 13.578499 9.493073 10.928207 10.053923 10.931942 8.041357 12.341122 6.956666 7.944052 5.631850 6.831783 5.562967 12.534971 13.121937 3.388229 2.153567 3.882017 1.082324 3.410297 2.154412 10.334274 10.138525 9.539188 11.837850 10.968214 12.418062 12.837197 12.957248 8.915411 4.870175 7.076588 12.618807 13.825331 2.493831 4.964961 0.000000 6.496956 2.868965 9.298435 9.010022 4.568780 9.574762 10.101922 11.742160 8.307865 10.302371 8.223342 10.349913 7.028856 11.626301 6.043627 7.057261 4.996693 6.197586 5.090870 10.647619 11.374825 3.388910 3.880796 2.151380 3.409567 1.082402 2.155521 10.077770 8.018067 7.581071 11.004863 10.787890 11.666744 12.413836 11.939583 7.975877 4.423781 6.574379 10.676934 12.143406 4.963496 2.487622 4.301679 0.000000 C19H17Cl2N3O3 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 0 389.12759999999975 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;6;7;8;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0Cl0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2294,-1.6171,1.3541;-7.6942,-1.6157,-.0265;3.2962,1.2743,-.5044;2.8482,-.01,1.325;-2.9973,1.9607,-.3576;4.0774,-1.4517,-.8292;4.4469,-2.3984,.0799;6.2654,-1.5443,-.9597;2.4544,.2406,-.0277;3.9167,1.9252,.6331;2.7067,-.9833,-.9347;4.0335,.7608,1.6013;.9784,.6487,-.0712;5.2203,2.5541,.2009;-.0637,-.1015,.4877;.6193,1.8302,-.7306;-1.3945,.2966,.4065;-.6995,2.2509,-.8336;-1.705,1.4756,-.2651;5.1741,-.9494,-1.4234;5.762,-2.4158,-.0402;-4.0688,1.0713,-.2653;-5.0235,1.3032,.7167;-4.2083,.0305,-1.1799;-6.1456,.4792,.7909;-5.3224,-.8001,-1.1049;-6.2775,-.5634,-.1196;3.222,2.6758,1.026;2.5171,-.6875,-1.9662;2.0476,-1.8066,-.6751;4.9293,.1627,1.4025;4.0076,1.0601,2.6484;5.0441,3.3338,-.5434;5.7108,3.0103,1.0647;5.8857,1.7985,-.2241;1.401,2.4287,-1.1776;-2.1711,-.3024,.8613;-.9554,3.1669,-1.3512;5.1284,-.1833,-2.1797;6.3766,-3.083,.5437;-4.8892,2.1197,1.4151;-3.4532,-.1299,-1.9395;-6.8977,.6477,1.5507;-5.4458,-1.6133,-1.8085; 0.4277076 0.0642807 0.0597787 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= 711 711 711 711 711 MxSgAt= 44 MxSgA2= 44. 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= 712 RedAO= T EigKep= 1.39D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 5.70D-07 NBFU= 709 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= 712 712 712 712 712 MxSgAt= 44 MxSgA2= 44. 1 -4.02667028e-01 2.03703773e+00 -6.38352397e-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 17 17 8 8 8 7 7 7 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 -0.001016308 -0.001879215 0.016223788 -0.014050101 -0.002081610 0.006254964 0.003427584 -0.007395155 -0.012481728 -0.001873192 0.004722533 0.014707159 -0.000101183 0.007040184 -0.010515338 -0.008622373 0.001028296 -0.009609139 -0.005806551 0.004020393 0.017321969 0.013846880 -0.005522059 -0.001798294 -0.013247043 -0.005996232 -0.004000510 0.007358878 0.008451684 -0.001016618 -0.008155290 -0.004232520 -0.000812958 0.013134495 0.005633357 0.002008523 0.000478477 0.000380764 -0.000815578 0.003874046 -0.000613203 -0.001896921 -0.001637306 0.000930873 -0.006702842 0.003130203 -0.000800307 -0.004485067 -0.003248498 0.002001333 0.003496206 0.000684195 0.000761569 -0.004438863 0.006523821 -0.003761259 0.002334499 -0.003102602 -0.001994089 -0.015975044 0.012760574 -0.002995172 0.013357256 -0.006463300 -0.000530396 0.004018508 0.000270416 0.004407973 -0.001868872 0.001888109 -0.005010887 -0.000313586 -0.002694011 0.004617935 -0.000057949 -0.000283761 -0.004958676 0.001450647 0.007054458 0.001078650 -0.003203298 -0.001981418 -0.000704693 0.000233117 0.001183329 0.001413500 -0.001167357 0.000426298 0.001639879 0.000588448 -0.001521582 -0.002058657 -0.000838193 -0.001427515 0.000619075 0.000276104 -0.001411947 -0.000201140 -0.001850743 0.000954526 0.002030312 0.000892620 -0.000856178 -0.001715357 0.001046330 0.001839634 -0.000565842 0.000799212 -0.000490389 -0.000152978 -0.001059697 -0.001493555 0.000545705 -0.000528077 -0.000880259 0.000862412 0.000065256 0.000294410 0.000079050 0.000556950 0.001515207 0.000328859 -0.000587795 0.001661938 0.000885335 -0.000497712 -0.001113370 0.000506345 0.000366402 -0.000829746 -0.000816566 0.000524220 0.017321969 0.005248744 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2044.96842407553 -2044.96842642288 -0.000002347347 -2044.96842642545 -0.000000002567 -2044.96842645206 -0.000000026617 -2044.96842645208 -0.000000000016 -2044.96842645210 -0.000000000016 -2044.96842645248 -0.000000000384 -2044.96842645247 0.000000000014 -2044.96842645 8 2.038169219046e+03 -1.017792287176e+04 3.409893905791e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830043202 LenY= 2829496342 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) PT165177.500S 2021-07-15T11:54:13.000 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 Cl Cl O O O N N N 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 0.442216 0.307055 0.021621 0.078144 -0.014441 0.278568 -0.207497 -0.252492 -0.503075 0.372597 -0.913067 -0.249419 0.439770 -0.664279 -0.080841 -0.139931 0.340648 -0.534771 -0.875301 -0.028840 -0.023640 -0.648609 -0.171699 0.097388 -0.598044 -0.518381 0.869558 0.187128 0.231525 0.229127 0.187001 0.192954 0.170285 0.172961 0.166472 0.168514 0.201643 0.166966 0.194121 0.170110 0.171309 0.191700 0.188419 0.186531 -0.00000 -101.56056 -101.55995 -19.17848 -19.14597 -19.14416 -14.40642 -14.34651 -14.31529 -10.30327 -10.25538 -10.25281 -10.24866 -10.24365 -10.24192 -10.22936 -10.22425 -10.22194 -10.21936 -10.20155 -10.19446 -10.19420 -10.19219 -10.19083 -10.19032 -10.18984 -10.18389 -10.16020 -9.47551 -9.47452 -7.24003 -7.23897 -7.23045 -7.22986 -7.22944 -7.22911 -1.10868 -1.09391 -1.08675 -1.00960 -0.91464 -0.90541 -0.89977 -0.85514 -0.85431 -0.84162 -0.81525 -0.77358 -0.76961 -0.75559 -0.74579 -0.73000 -0.69477 -0.65818 -0.64010 -0.63784 -0.63119 -0.61710 -0.60969 -0.59822 -0.58867 -0.56146 -0.54825 -0.53625 -0.52288 -0.50506 -0.49982 -0.49698 -0.49530 -0.47283 -0.46525 -0.46165 -0.45695 -0.44806 -0.44343 -0.44092 -0.43900 -0.42773 -0.42674 -0.42426 -0.42188 -0.41327 -0.40346 -0.39843 -0.39127 -0.38873 -0.38555 -0.37664 -0.36927 -0.36540 -0.35536 -0.34724 -0.34370 -0.33804 -0.32823 -0.32380 -0.31924 -0.30674 -0.29740 -0.29350 -0.28252 -0.27741 -0.27014 -0.26649 -0.25764 -0.23932 -0.03969 -0.03320 -0.02413 -0.02071 -0.01031 0.00114 0.00304 0.00682 0.01152 0.01935 0.02023 0.02554 0.02725 0.03109 0.03445 0.03703 0.03990 0.04447 0.04690 0.04817 0.05346 0.05645 0.05905 0.06048 0.06473 0.07083 0.07320 0.07630 0.07837 0.08254 0.08339 0.08489 0.08802 0.09018 0.09586 0.09879 0.10220 0.10468 0.10580 0.10894 0.11185 0.11646 0.11761 0.12091 0.12363 0.12598 0.13027 0.13134 0.13227 0.13368 0.13688 0.13837 0.14311 0.14516 0.14693 0.15048 0.15104 0.15545 0.15755 0.16188 0.16602 0.16918 0.16939 0.17143 0.17712 0.17959 0.18059 0.18406 0.18695 0.18942 0.19212 0.19316 0.19536 0.19722 0.19929 0.20002 0.20448 0.20704 0.20837 0.21111 0.21154 0.21497 0.21711 0.21878 0.22143 0.22296 0.22576 0.22640 0.23002 0.23330 0.23393 0.23667 0.23980 0.24148 0.24339 0.24432 0.24773 0.25302 0.25412 0.25581 0.25934 0.26116 0.26160 0.26522 0.26650 0.26899 0.27284 0.27431 0.27779 0.28291 0.28370 0.28503 0.28938 0.29452 0.29560 0.29866 0.30049 0.30337 0.31027 0.31391 0.31465 0.31755 0.32422 0.32438 0.32700 0.33070 0.33317 0.33439 0.33975 0.34237 0.34427 0.34776 0.35646 0.35916 0.36412 0.37058 0.37243 0.37502 0.37746 0.38124 0.38389 0.39317 0.39464 0.40199 0.41322 0.41569 0.42479 0.43177 0.43357 0.43685 0.44031 0.44567 0.45404 0.45570 0.45770 0.46117 0.46425 0.47122 0.47211 0.48064 0.48848 0.49151 0.49844 0.50336 0.51151 0.51420 0.52287 0.53047 0.53928 0.54488 0.55190 0.55851 0.55956 0.56539 0.57527 0.58161 0.58268 0.58774 0.59537 0.60037 0.60335 0.60884 0.61419 0.61653 0.61976 0.62444 0.62699 0.63383 0.63830 0.64180 0.64781 0.65314 0.65873 0.66573 0.66967 0.67499 0.68151 0.68401 0.68600 0.69044 0.69665 0.69806 0.70009 0.70444 0.70868 0.71619 0.71926 0.72002 0.72463 0.72822 0.73250 0.73894 0.74172 0.74531 0.75198 0.75587 0.75989 0.76133 0.76478 0.76855 0.77718 0.78242 0.78937 0.80783 0.81057 0.81983 0.82358 0.83808 0.83891 0.84474 0.84679 0.85179 0.85427 0.85798 0.86370 0.86507 0.87202 0.88045 0.88335 0.88777 0.89143 0.89660 0.89932 0.90940 0.91416 0.92183 0.92336 0.93245 0.93392 0.94110 0.94285 0.95416 0.95978 0.96165 0.96887 0.97030 0.97706 0.97930 0.98388 0.98834 0.99709 1.00682 1.01930 1.02695 1.02847 1.03337 1.04349 1.05154 1.05645 1.06625 1.07143 1.07451 1.08145 1.08620 1.09220 1.10040 1.11076 1.11645 1.12462 1.12499 1.14175 1.14521 1.15914 1.17895 1.18558 1.19863 1.20521 1.20755 1.21840 1.23782 1.25031 1.26575 1.27397 1.28227 1.28821 1.29103 1.29807 1.30785 1.31726 1.32370 1.33135 1.33979 1.35412 1.36132 1.37064 1.37832 1.38730 1.40029 1.41293 1.41990 1.44282 1.45698 1.46032 1.47479 1.47924 1.48881 1.49345 1.50110 1.50986 1.52199 1.52771 1.53499 1.55044 1.55268 1.56551 1.56577 1.57446 1.57616 1.57927 1.59549 1.59639 1.60077 1.60739 1.61631 1.61934 1.62285 1.64632 1.65210 1.65518 1.66599 1.67200 1.67409 1.67834 1.68865 1.69294 1.71138 1.71226 1.72084 1.72128 1.72832 1.73404 1.73758 1.74438 1.75083 1.76204 1.76825 1.77109 1.77562 1.77816 1.79398 1.81408 1.82633 1.83046 1.83917 1.85812 1.87043 1.87944 1.88610 1.88946 1.89724 1.90486 1.91088 1.92139 1.92428 1.93642 1.93873 1.94213 1.94494 1.95527 1.95966 1.96770 1.97482 1.98186 1.99331 1.99850 2.01412 2.02298 2.03574 2.03867 2.05515 2.05824 2.05965 2.07843 2.08280 2.08441 2.09957 2.10906 2.11617 2.12006 2.14605 2.16021 2.18122 2.18888 2.19734 2.21339 2.22676 2.23987 2.25132 2.26851 2.27214 2.27822 2.28839 2.30169 2.31107 2.31918 2.32771 2.33706 2.34186 2.36775 2.36893 2.37982 2.39021 2.39972 2.40240 2.41598 2.43574 2.43868 2.44150 2.46698 2.48912 2.49411 2.51786 2.53077 2.53193 2.53881 2.54778 2.55438 2.57266 2.58619 2.59621 2.60612 2.61219 2.62829 2.63315 2.63991 2.64830 2.65498 2.66092 2.67097 2.67738 2.68112 2.69130 2.70086 2.70364 2.71634 2.72470 2.72665 2.73534 2.74856 2.76230 2.76662 2.77345 2.78043 2.79533 2.80028 2.80243 2.80751 2.81508 2.81827 2.83101 2.83529 2.83817 2.85592 2.86398 2.87436 2.88666 2.89354 2.90360 2.91453 2.92132 2.93284 2.93478 2.93752 2.95150 2.95941 2.97776 2.99032 2.99316 3.01150 3.01956 3.05313 3.06892 3.08134 3.09151 3.10678 3.11941 3.13127 3.13932 3.14591 3.15011 3.15717 3.16141 3.18970 3.20693 3.21357 3.22593 3.23187 3.25763 3.28684 3.31160 3.32612 3.36252 3.37979 3.42051 3.43575 3.44417 3.46186 3.50172 3.52545 3.54084 3.56281 3.57331 3.61549 3.64233 3.67341 3.67916 3.68485 3.75157 3.77345 3.80096 3.81247 3.82275 3.84566 3.85042 3.87380 3.90010 3.95754 3.98186 3.99911 4.01691 4.06439 4.08762 4.11051 4.11655 4.13380 4.14427 4.15073 4.17929 4.19037 4.23438 4.27342 4.32959 4.36584 4.46283 4.64579 4.81147 4.83055 4.84787 5.09540 5.14042 5.21514 5.26535 5.41980 5.43336 5.44662 5.50563 5.55624 5.76939 5.86689 9.77327 9.83118 23.52457 23.55423 23.75175 23.85015 23.87052 23.89871 23.90053 23.91223 23.94479 23.95546 23.95795 23.96482 23.98793 24.03740 24.04123 24.08358 24.09112 24.17236 24.17272 25.82811 25.93740 26.12224 26.37673 26.59275 26.75963 35.48817 35.54219 35.67821 49.96850 49.97922 50.00719 215.76456 215.83520 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 Cl Cl O O O N N N 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 0.435170 0.309256 -0.033947 0.035950 -0.026350 0.289723 -0.224350 -0.243153 -0.399450 0.369902 -0.899201 -0.268376 0.372032 -0.639342 -0.016669 -0.089086 0.489113 -0.674986 -0.963336 -0.100344 -0.014434 -0.509264 -0.188309 0.103772 -0.631864 -0.577961 0.864746 0.192709 0.232643 0.225089 0.190337 0.197712 0.169925 0.174354 0.168987 0.174410 0.206684 0.170042 0.202738 0.178212 0.176321 0.186720 0.192383 0.191491 -0.00000 -3.63523273e-01 2.27043846e+00 -6.47830810e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9240 5.7709 -1.6466 6.0719 -200.4712 -171.5460 -164.0326 16.0791 2.3181 6.9197 -21.7879 7.1373 14.6506 16.0791 2.3181 6.9197 -18.2292 29.8690 -2.9855 24.2079 144.1298 108.8819 1.4649 9.2476 5.0014 -23.3785 -22131.1303 -2423.0322 -913.5366 175.5105 311.9555 125.4238 -27.3601 2.5645 17.5734 -3613.3655 -3227.1885 -544.9221 54.8536 58.4864 58.3228 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2044.9684265 3.583E-9 2.911E-6 -9.5707259,8.2109024,1.3598236,14.2977134,-8.5644376,4.3289377 C01 [X(C19H17Cl2N3O3)] -0.002842 0.9509811 -2.1914268 0.000000467 0.000002805 0.000002864 -0.000001814 0.000008017 0.000000415 0.000003407 -0.000002026 -0.000002905 0.000000979 -0.000000795 0.000000061 0.000000971 0.000002967 -0.000008698 -0.000000967 0.000003425 0.000003936 -0.000004092 -0.000002428 0.000002090 -0.000000702 -0.000003574 0.000003325 -0.000004886 -0.000000348 0.000002679 -0.000002510 -0.000005389 -0.000003071 -0.000002752 -0.000000852 0.000003217 0.000001196 -0.000001151 0.000000239 0.000001690 0.000000649 -0.000001307 0.000001896 -0.000005488 -0.000001123 -0.000000907 0.000001411 -0.000001483 0.000001300 -0.000003297 -0.000000090 0.000001228 0.000002432 0.000000891 -0.000000933 -0.000001450 -0.000000830 0.000005572 -0.000001705 -0.000000310 -0.000003600 -0.000006374 0.000002253 -0.000000286 0.000001528 0.000004080 -0.000003892 0.000001198 0.000002524 0.000001354 0.000004203 -0.000002359 0.000001428 0.000003733 -0.000001877 0.000002860 0.000006945 -0.000002257 -0.000002378 0.000004777 0.000002376 0.000003294 0.000003877 -0.000001612 0.000001717 -0.000003281 -0.000002201 -0.000001495 -0.000001061 0.000002304 -0.000002495 -0.000000165 0.000002051 -0.000000151 -0.000001852 0.000000173 0.000001282 -0.000000991 -0.000002191 0.000000138 -0.000006858 -0.000001089 0.000001100 -0.000005442 -0.000001920 -0.000000254 -0.000005518 0.000000428 0.000000439 -0.000003332 -0.000000303 0.000001397 0.000003761 -0.000000830 0.000000740 -0.000002338 -0.000001346 -0.000002681 -0.000003447 0.000003148 -0.000002166 -0.000000047 0.000003232 0.000002814 0.000002907 -0.000004004 0.000000359 0.000002759 0.000001092 0.000002241 0.000006343 -0.000003329 -0.000000909 0.000005476 0.000001755 389.12759999999975 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;6;7;8;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0Cl0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1831,-.0069,2.1226;-7.703,.7746,.748;3.4592,-.4056,-1.091;3.0335,.328,1.0251;-2.4951,1.5783,-1.934;3.6412,-2.4714,.8702;3.9444,-2.4293,2.1989;5.7285,-3.1344,1.0001;2.5085,-.4658,-.0436;4.3491,.7119,-.8423;2.3869,-1.9532,.3529;4.373,.7272,.6763;1.1491,.0881,-.482;5.6756,.4561,-1.5181;.0708,.3074,.3842;.9371,.3757,-1.8355;-1.155,.7928,-.0608;-.2757,.8552,-2.311;-1.3221,1.0583,-1.4169;4.7193,-2.8792,.1777;5.2005,-2.8367,2.2212;-3.6951,1.3636,-1.2546;-4.4377,2.4759,-.8793;-4.1625,.0712,-1.0301;-5.6766,2.2985,-.2652;-5.3948,-.1115,-.4099;-6.1364,1.0063,-.0362;3.8765,1.6243,-1.2226;2.1144,-2.5213,-.5362;1.6237,-2.0957,1.1124;5.098,.0084,1.0728;4.5543,1.7144,1.0996;5.551,.3952,-2.6014;6.3627,1.2775,-1.2985;6.1143,-.477,-1.156;1.749,.2114,-2.5305;-1.961,.9616,.6396;-.4192,1.068,-3.3629;4.717,-2.9878,-.8942;5.7498,-2.9327,3.1447;-4.0496,3.4695,-1.0659;-3.5682,-.7817,-1.3341;-6.2663,3.1557,.0328;-5.7723,-1.1096,-.2285; Gaussian 16 GINC-CIBELES07 PAULAPLA Optimization difenoconazole_RS CONF74 water EM64L-G16RevC.01 126 C1[X(C19H17Cl2N3O3)] 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 0 389.12759999999975 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;6;7;8;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0Cl0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1831,-.0069,2.1226;-7.703,.7746,.748;3.4592,-.4056,-1.091;3.0335,.328,1.0251;-2.4951,1.5783,-1.934;3.6412,-2.4714,.8702;3.9444,-2.4293,2.1989;5.7285,-3.1344,1.0001;2.5085,-.4658,-.0436;4.3491,.7119,-.8423;2.3869,-1.9532,.3529;4.373,.7272,.6763;1.1491,.0881,-.482;5.6756,.4561,-1.5181;.0708,.3074,.3842;.9371,.3757,-1.8355;-1.155,.7928,-.0608;-.2757,.8552,-2.311;-1.3221,1.0583,-1.4169;4.7193,-2.8792,.1777;5.2005,-2.8367,2.2212;-3.6951,1.3636,-1.2547;-4.4377,2.4759,-.8793;-4.1625,.0712,-1.0301;-5.6766,2.2985,-.2652;-5.3948,-.1115,-.4099;-6.1364,1.0063,-.0362;3.8765,1.6243,-1.2226;2.1144,-2.5213,-.5362;1.6237,-2.0957,1.1124;5.098,.0084,1.0728;4.5543,1.7144,1.0996;5.551,.3952,-2.6014;6.3627,1.2774,-1.2985;6.1143,-.477,-1.156;1.749,.2114,-2.5305;-1.961,.9616,.6396;-.4192,1.068,-3.3629;4.717,-2.9878,-.8942;5.7498,-2.9327,3.1447;-4.0496,3.4695,-1.0659;-3.5682,-.7817,-1.3341;-6.2663,3.1557,.0328;-5.7723,-1.1096,-.2285; Optimization difenoconazole_RS CONF74 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 35 35 16 16 16 14 14 14 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 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 0 0 2 2 2 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 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RS/water/CONF74/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 1 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 20 21 22 22 23 23 24 24 25 25 26 26 15 27 9 10 9 12 19 22 7 11 20 21 20 21 11 13 12 14 28 29 30 31 32 15 16 33 34 35 17 18 36 19 37 19 38 39 40 23 24 25 41 26 42 27 43 27 44 1.7701 1.7672 1.4158 1.4501 1.4311 1.4406 1.3834 1.3956 1.3636 1.4523 1.3447 1.3207 1.3266 1.3632 1.544 1.532 1.5188 1.5106 1.0956 1.0898 1.0861 1.0952 1.0893 1.4004 1.3999 1.0922 1.0931 1.0928 1.3915 1.3881 1.0813 1.3919 1.0811 1.3912 1.0828 1.0774 1.0788 1.3891 1.3926 1.3941 1.0828 1.3916 1.083 1.3905 1.0823 1.3925 1.0824 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 13 11 13 13 12 14 28 14 28 28 9 29 30 29 30 30 10 31 32 31 32 32 15 16 16 33 34 35 34 35 35 13 17 17 18 36 36 19 37 37 19 38 38 17 18 18 8 39 39 8 40 40 23 24 24 25 41 41 26 42 42 27 43 43 27 44 44 25 26 26 108.5436 108.3021 119.2952 121.8786 109.4428 128.114 102.6174 102.631 106.4094 106.4873 111.6416 111.8062 109.7943 110.6044 100.8878 109.373 108.5096 115.7986 110.2069 111.3817 111.5425 108.692 108.1136 108.2048 111.1827 109.0503 102.9827 110.239 108.166 111.4595 113.596 110.1157 124.2542 119.0346 116.6978 110.6705 109.5657 110.418 108.2373 109.0744 108.8236 122.0594 115.5917 122.3479 122.3076 118.4559 119.2357 118.9406 120.2605 120.7987 119.1738 121.094 119.7316 122.5229 116.9005 120.5289 110.4263 122.7609 126.8039 114.8723 121.75 123.3739 117.908 120.6529 121.344 119.4843 119.7733 120.7424 119.3994 120.0936 120.5067 118.9922 120.3121 120.6947 119.066 120.3096 120.6228 119.2123 119.0758 121.7119 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 10 10 10 9 9 9 12 12 12 9 9 9 22 22 19 19 11 20 7 7 7 20 20 20 7 7 11 11 6 6 21 21 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 11 11 3 3 3 14 14 14 28 28 28 3 3 3 12 12 12 28 28 28 9 9 16 16 9 9 15 15 1 1 13 13 13 13 36 36 15 15 37 37 16 16 38 38 5 5 24 24 5 5 23 23 22 22 41 41 22 22 42 42 23 23 43 43 24 24 44 44 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 9 9 9 10 10 10 9 9 9 12 12 12 19 19 22 22 7 7 11 11 11 11 11 11 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 4 11 13 12 14 28 3 11 13 10 31 32 17 18 23 24 21 21 9 29 30 9 29 30 8 39 8 39 8 40 6 39 7 40 6 29 30 6 29 30 6 29 30 15 16 15 16 15 16 4 31 32 4 31 32 4 31 32 33 34 35 33 34 35 33 34 35 1 17 1 17 18 36 18 36 19 37 19 37 19 38 19 38 5 18 5 18 5 17 5 17 25 41 25 41 26 42 26 42 27 43 27 43 27 44 27 44 2 26 2 26 2 25 2 25 -16.8131 -136.22 102.965 32.0955 154.6037 -83.7105 -6.9725 108.907 -127.9428 26.4155 -92.6069 146.9451 -25.5377 156.9653 123.4032 -60.0952 -172.7752 -0.7391 90.6606 -150.1211 -31.8782 -79.7809 39.4374 157.6804 1.0802 -179.9388 172.4802 -8.5389 0.1803 -179.1295 -0.8974 -179.8271 0.4393 179.7365 62.9608 -56.5465 -176.2785 -52.8713 -172.3786 67.8894 -175.5612 64.9316 -54.8004 -171.7798 9.6036 -54.0172 127.3661 69.8374 -108.7792 -34.8671 83.3025 -151.601 -152.7827 -34.6131 90.4834 79.67 -162.1604 -37.0639 63.032 -177.6884 -57.8413 176.1334 -64.5871 55.26 -56.9059 62.3736 -177.7793 1.4215 -178.9509 -179.9323 -0.3048 178.7295 -0.9394 0.0093 -179.6595 -179.709 0.4318 0.641 -179.2183 -0.06 -179.7896 179.6064 -0.1232 -178.0896 -0.681 1.7689 179.1775 177.9506 0.4007 -2.3161 -179.866 176.4667 -3.5438 -0.0094 179.9801 -176.7685 3.4085 -0.3885 179.7885 0.3566 179.9944 -179.6329 0.005 0.4281 179.9789 -179.7497 -0.1989 179.7437 -0.3149 0.1073 -179.9514 179.8609 -0.0806 0.3115 -179.63 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00067 0.00259 0.00410 0.00555 0.00654 0.00760 0.00793 0.01033 0.01294 0.01475 0.01691 0.01750 0.01768 0.01834 0.01842 0.02087 0.02135 0.02340 0.02419 0.02554 0.02642 0.02654 0.02763 0.02814 0.02912 0.03013 0.03135 0.03519 0.03654 0.03978 0.04213 0.04257 0.04432 0.04459 0.04749 0.05121 0.05355 0.05879 0.06140 0.07193 0.07297 0.08350 0.09035 0.09449 0.09893 0.10575 0.10783 0.10908 0.11097 0.11217 0.11566 0.11607 0.11690 0.11826 0.11940 0.12146 0.12318 0.12428 0.14762 0.14838 0.15324 0.15754 0.15792 0.17488 0.17544 0.17837 0.18157 0.19336 0.19413 0.19659 0.20882 0.21084 0.21656 0.22018 0.22315 0.22496 0.23433 0.24349 0.24677 0.25031 0.25101 0.25437 0.28132 0.28870 0.29510 0.30402 0.30470 0.31334 0.31760 0.32937 0.33485 0.33581 0.33728 0.34203 0.34411 0.34579 0.34665 0.35310 0.35609 0.35975 0.36066 0.36207 0.36229 0.36290 0.36416 0.36616 0.36922 0.37151 0.37579 0.38233 0.39749 0.40780 0.41123 0.41217 0.41964 0.42964 0.45230 0.45876 0.46571 0.46771 0.48629 0.48841 0.50994 0.52149 0.53981 0.55008 Angle between quadratic step and forces= 78.08 degrees. 1 2 0.00031184 0.00000004 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 3.34500 3.33956 2.67545 2.74023 2.70430 2.72237 2.61433 2.63722 2.57674 2.74454 2.54109 2.49572 2.50693 2.57612 2.91782 2.89502 2.87015 2.85453 2.07043 2.05934 2.05248 2.06971 2.05857 2.64642 2.64538 2.06391 2.06570 2.06516 2.62953 2.62309 2.04331 2.63031 2.04296 2.62897 2.04616 2.03608 2.03866 2.62497 2.63163 2.63439 2.04622 2.62972 2.04658 2.62772 2.04530 2.63149 2.04544 1.89444 1.89023 2.08209 2.12718 1.91014 2.23601 1.79101 1.79125 1.85719 1.85855 1.94851 1.95139 1.91627 1.93041 1.76082 1.90892 1.89385 2.02107 1.92347 1.94398 1.94678 1.89703 1.88694 1.88853 1.94050 1.90329 1.79739 1.92403 1.88785 1.94533 1.98262 1.92188 2.16864 2.07755 2.03676 1.93157 1.91228 1.92716 1.88910 1.90371 1.89933 2.13034 2.01746 2.13537 2.13467 2.06745 2.08106 2.07591 2.09894 2.10833 2.07998 2.11349 2.08971 2.13843 2.04030 2.10363 1.92730 2.14258 2.21315 2.00490 2.12494 2.15328 2.05788 2.10579 2.11785 2.08539 2.09044 2.10735 2.08391 2.09603 2.10324 2.07681 2.09984 2.10652 2.07809 2.09980 2.10527 2.08065 2.07827 2.12427 -0.29344 -2.37749 1.79708 0.56017 2.69834 -1.46102 -0.12169 1.90079 -2.23302 0.46104 -1.61629 2.56468 -0.44572 2.73956 2.15379 -1.04886 -3.01550 -0.01290 1.58233 -2.62011 -0.55638 -1.39244 0.68831 2.75204 0.01885 -3.14052 3.01035 -0.14903 0.00315 -3.12640 -0.01566 -3.13857 0.00767 3.13699 1.09887 -0.98692 -3.07664 -0.92278 -3.00857 1.18489 -3.06412 1.13327 -0.95645 -2.99812 0.16761 -0.94278 2.22296 1.21889 -1.89856 -0.60855 1.45390 -2.64594 -2.66656 -0.60411 1.57923 1.39050 -2.83023 -0.64689 1.10012 -3.10125 -1.00952 3.07411 -1.12726 0.96447 -0.99320 1.08863 -3.10283 0.02481 -3.12328 -3.14041 -0.00532 3.11942 -0.01640 0.00016 -3.13565 -3.13651 0.00754 0.01119 -3.12795 -0.00105 -3.13792 3.13472 -0.00215 -3.10825 -0.01189 0.03087 3.12724 3.10582 0.00699 -0.04042 -3.13925 3.07992 -0.06185 -0.00016 3.14125 -3.08519 0.05949 -0.00678 3.13790 0.00622 3.14150 -3.13518 0.00009 0.00747 3.14123 -3.13722 -0.00347 3.13712 -0.00550 0.00187 -3.14074 3.13916 -0.00141 0.00544 -3.13513 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 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0.00002 0.00001 0.00001 -0.00000 -0.00003 -0.00001 -0.00002 -0.00000 3.34501 3.33957 2.67547 2.74022 2.70430 2.72237 2.61436 2.63724 2.57673 2.74454 2.54109 2.49572 2.50694 2.57612 2.91783 2.89501 2.87016 2.85453 2.07043 2.05934 2.05248 2.06971 2.05857 2.64643 2.64537 2.06391 2.06570 2.06516 2.62953 2.62310 2.04331 2.63031 2.04296 2.62896 2.04616 2.03608 2.03866 2.62497 2.63163 2.63438 2.04622 2.62972 2.04658 2.62772 2.04530 2.63148 2.04544 1.89445 1.89023 2.08207 2.12719 1.91014 2.23601 1.79101 1.79125 1.85719 1.85854 1.94852 1.95140 1.91627 1.93041 1.76083 1.90892 1.89386 2.02106 1.92347 1.94397 1.94678 1.89702 1.88695 1.88851 1.94052 1.90328 1.79739 1.92403 1.88785 1.94534 1.98262 1.92188 2.16863 2.07755 2.03677 1.93156 1.91228 1.92716 1.88910 1.90371 1.89933 2.13034 2.01746 2.13537 2.13467 2.06744 2.08106 2.07591 2.09895 2.10833 2.07997 2.11349 2.08971 2.13841 2.04031 2.10363 1.92730 2.14258 2.21315 2.00490 2.12494 2.15328 2.05787 2.10580 2.11785 2.08539 2.09044 2.10735 2.08391 2.09603 2.10324 2.07681 2.09985 2.10652 2.07809 2.09980 2.10527 2.08064 2.07827 2.12428 -0.29343 -2.37748 1.79709 0.56015 2.69831 -1.46106 -0.12169 1.90078 -2.23302 0.46101 -1.61632 2.56465 -0.44609 2.73920 2.15413 -1.04853 -3.01552 -0.01287 1.58228 -2.62018 -0.55646 -1.39255 0.68817 2.75190 0.01883 -3.14053 3.01038 -0.14897 0.00312 -3.12641 -0.01565 -3.13859 0.00768 3.13699 1.09890 -0.98688 -3.07659 -0.92275 -3.00852 1.18495 -3.06410 1.13331 -0.95640 -2.99815 0.16762 -0.94281 2.22296 1.21888 -1.89854 -0.60852 1.45393 -2.64591 -2.66654 -0.60409 1.57926 1.39054 -2.83020 -0.64685 1.10008 -3.10129 -1.00956 3.07408 -1.12729 0.96444 -0.99324 1.08858 -3.10288 0.02483 -3.12325 -3.14042 -0.00532 3.11937 -0.01643 0.00015 -3.13565 -3.13648 0.00755 0.01121 -3.12794 -0.00104 -3.13791 3.13472 -0.00215 -3.10828 -0.01192 0.03087 3.12722 3.10583 0.00701 -0.04042 -3.13924 3.07992 -0.06185 -0.00016 3.14125 -3.08519 0.05950 -0.00679 3.13791 0.00622 3.14150 -3.13519 0.00009 0.00748 3.14123 -3.13722 -0.00348 3.13714 -0.00549 0.00188 -3.14075 3.13914 -0.00142 0.00542 -3.13514 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.001516 0.000312 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.295269e-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 1 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 20 21 22 22 23 23 24 24 25 25 26 26 15 27 9 10 9 12 19 22 7 11 20 21 20 21 11 13 12 14 28 29 30 31 32 15 16 33 34 35 17 18 36 19 37 19 38 39 40 23 24 25 41 26 42 27 43 27 44 1.7701 1.7672 1.4158 1.4501 1.4311 1.4406 1.3834 1.3956 1.3636 1.4523 1.3447 1.3207 1.3266 1.3632 1.544 1.532 1.5188 1.5106 1.0956 1.0898 1.0861 1.0952 1.0893 1.4004 1.3999 1.0922 1.0931 1.0928 1.3915 1.3881 1.0813 1.3919 1.0811 1.3912 1.0828 1.0774 1.0788 1.3891 1.3926 1.3941 1.0828 1.3916 1.083 1.3905 1.0823 1.3925 1.0824 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 13 11 13 13 12 14 28 14 28 28 9 29 30 29 30 30 10 31 32 31 32 32 15 16 16 33 34 35 34 35 35 13 17 17 18 36 36 19 37 37 19 38 38 17 18 18 8 39 39 8 40 40 23 24 24 25 41 41 26 42 42 27 43 43 27 44 44 25 26 26 108.5436 108.3021 119.2952 121.8786 109.4428 128.114 102.6174 102.631 106.4094 106.4873 111.6416 111.8062 109.7943 110.6044 100.8878 109.373 108.5096 115.7986 110.2069 111.3817 111.5425 108.692 108.1136 108.2048 111.1827 109.0503 102.9827 110.239 108.166 111.4595 113.596 110.1157 124.2542 119.0346 116.6978 110.6705 109.5657 110.418 108.2373 109.0744 108.8236 122.0594 115.5917 122.3479 122.3076 118.4559 119.2357 118.9406 120.2605 120.7987 119.1738 121.094 119.7316 122.5229 116.9005 120.5289 110.4263 122.7609 126.8039 114.8723 121.75 123.3739 117.908 120.6529 121.344 119.4843 119.7733 120.7424 119.3994 120.0936 120.5067 118.9922 120.3121 120.6947 119.066 120.3096 120.6228 119.2123 119.0758 121.7119 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 10 10 10 9 9 9 12 12 12 9 9 9 22 22 19 19 11 20 7 7 7 20 20 20 7 7 11 11 6 6 21 21 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 11 11 3 3 3 14 14 14 28 28 28 3 3 3 12 12 12 28 28 28 9 9 16 16 9 9 15 15 1 1 13 13 13 13 36 36 15 15 37 37 16 16 38 38 5 5 24 24 5 5 23 23 22 22 41 41 22 22 42 42 23 23 43 43 24 24 44 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 9 9 9 10 10 10 9 9 9 12 12 12 19 19 22 22 7 7 11 11 11 11 11 11 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 4 11 13 12 14 28 3 11 13 10 31 32 17 18 23 24 21 21 9 29 30 9 29 30 8 39 8 39 8 40 6 39 7 40 6 29 30 6 29 30 6 29 30 15 16 15 16 15 16 4 31 32 4 31 32 4 31 32 33 34 35 33 34 35 33 34 35 1 17 1 17 18 36 18 36 19 37 19 37 19 38 19 38 5 18 5 18 5 17 5 17 25 41 25 41 26 42 26 42 27 43 27 43 27 44 27 44 2 26 2 26 2 25 2 -16.8131 -136.22 102.965 32.0955 154.6037 -83.7105 -6.9725 108.907 -127.9428 26.4155 -92.6069 146.9451 -25.5377 156.9653 123.4032 -60.0952 -172.7752 -0.7391 90.6606 -150.1211 -31.8782 -79.7809 39.4374 157.6804 1.0802 -179.9388 172.4802 -8.5389 0.1803 -179.1295 -0.8974 -179.8271 0.4393 179.7365 62.9608 -56.5465 -176.2785 -52.8713 -172.3786 67.8894 -175.5612 64.9316 -54.8004 -171.7798 9.6036 -54.0172 127.3661 69.8374 -108.7792 -34.8671 83.3025 -151.601 -152.7827 -34.6131 90.4834 79.67 -162.1604 -37.0639 63.032 -177.6884 -57.8413 176.1334 -64.5871 55.26 -56.9059 62.3736 -177.7793 1.4215 -178.9509 -179.9323 -0.3048 178.7295 -0.9394 0.0093 -179.6595 -179.709 0.4318 0.641 -179.2183 -0.06 -179.7896 179.6064 -0.1232 -178.0896 -0.681 1.7689 179.1775 177.9506 0.4007 -2.3161 -179.866 176.4667 -3.5438 -0.0094 179.9801 -176.7685 3.4085 -0.3885 179.7885 0.3566 179.9944 -179.6329 0.005 0.4281 179.9789 -179.7497 -0.1989 179.7437 -0.3149 0.1073 -179.9514 179.8609 -0.0806 0.3115 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2684.9352089719 44 44 44 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 -0.0524773906 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 8.043036 0.000000 4.606394 11.374065 0.000000 3.072696 10.749325 2.279714 0.000000 5.112925 5.912809 6.332511 6.394140 0.000000 4.427252 11.800067 2.854231 2.868788 7.868791 0.000000 4.474518 12.166825 3.892853 3.132204 8.637701 1.363551 0.000000 6.464675 13.990992 4.119292 4.387669 9.922019 2.193909 2.262085 0.000000 3.210998 10.316955 1.415788 1.431055 5.726108 2.477951 3.308495 4.310320 0.000000 5.163631 12.156756 1.450069 2.316313 6.984731 3.683352 4.390923 4.482298 2.326578 0.000000 3.431710 10.459600 2.372623 2.464467 6.444813 1.452349 2.461771 3.602804 1.544045 3.518694 0.000000 4.492916 12.076321 2.289435 1.440617 7.396595 3.286961 3.530710 4.105329 2.327681 1.518820 3.351630 0.000000 2.779569 8.963454 2.439515 2.424816 4.196365 3.819657 4.619352 5.792389 1.531979 3.280134 2.529011 3.484799 0.000000 6.605838 13.572932 2.416122 3.669481 8.257946 4.291062 5.013924 4.385896 3.613171 1.510550 4.485621 2.566230 4.658182 0.000000 1.770096 7.796300 3.763775 3.031271 3.684233 4.550330 5.078144 6.650903 2.592935 4.469028 3.236603 4.332518 1.400424 5.920756 0.000000 4.047389 9.026885 2.743322 3.546829 3.638141 4.768503 5.760953 6.581709 2.527508 3.569541 3.509203 4.270628 1.399874 4.749856 2.383779 0.000000 2.682789 6.597794 4.877306 4.351840 2.433488 5.875789 6.441450 7.995647 3.873690 5.559909 4.500727 5.577330 2.445965 6.992456 1.391490 2.774917 0.000000 4.539819 8.032975 4.126414 4.728375 2.364510 6.043784 6.995421 7.932831 3.825893 4.854537 4.698095 5.527248 2.442027 6.017156 2.772039 1.388081 2.416625 0.000000 3.991031 6.744171 5.010952 5.046521 1.383445 6.505619 7.278273 8.551642 4.345336 5.710747 5.094846 6.076605 2.814593 7.024285 2.397517 2.396840 1.391899 1.391192 0.000000 5.710519 12.961076 3.052262 3.721082 8.739419 1.344688 2.210907 1.326611 3.280435 3.751502 2.515620 3.657152 4.689005 3.862000 5.639691 5.380790 6.931679 6.714859 7.385467 0.000000 5.761208 13.480024 4.462394 4.017725 9.796978 2.095279 1.320677 1.363222 4.242328 4.764723 3.491051 3.971518 5.681155 5.005115 6.290750 6.704699 7.666352 8.009923 8.423209 2.099808 0.000000 5.322079 4.518950 7.371638 7.179374 1.395559 8.546539 9.201933 10.682698 6.580122 8.081119 7.111702 8.320346 5.068547 9.418264 4.240701 4.771851 2.864122 3.614789 2.398105 9.531848 10.433398 0.000000 6.043807 4.025531 8.408872 8.003668 2.385745 9.633532 10.188057 11.762607 7.589586 8.962230 8.228644 9.116291 6.088664 10.332823 5.159995 5.849241 3.778759 4.690293 3.464971 10.660492 11.433797 1.389073 0.000000 5.369287 4.023906 7.636806 7.488071 2.422518 8.424516 9.077445 10.593777 6.764836 8.537746 6.993211 8.729064 5.339779 9.857719 4.469516 5.171732 3.241146 4.166806 3.031814 9.436620 10.329147 1.392597 2.425145 0.000000 6.734406 2.730431 9.563282 9.022898 3.664037 10.529071 10.999418 12.696148 8.642090 10.166860 9.136656 10.215178 7.177915 11.568780 6.117059 7.064230 4.770073 5.952958 4.671867 11.622370 12.282617 2.403976 1.394057 2.799706 0.000000 6.126728 2.730202 8.884975 8.560807 3.685954 9.426330 9.969843 11.612587 7.919646 9.788168 8.032933 9.863704 6.547275 11.140189 5.538802 6.508592 4.349155 5.545554 4.355373 10.502382 11.252033 2.403844 2.798415 1.391586 2.430712 0.000000 6.754430 1.767218 9.756058 9.255927 4.145783 10.417099 10.882123 12.609253 8.769287 10.520544 9.030837 10.537197 7.356592 11.917291 6.260500 7.325889 4.985995 6.288459 5.008647 11.532072 12.181467 2.751733 2.399184 2.399682 1.390529 1.392523 0.000000 5.243244 11.776622 2.076493 2.728112 6.411357 4.605337 5.304969 5.569097 2.762201 1.095626 4.183124 2.157958 3.216651 2.165390 4.335782 3.251866 5.230337 4.360800 5.232857 4.790889 5.789023 7.576115 8.364714 8.189839 9.624529 9.467242 10.101770 0.000000 4.137844 10.435261 2.567568 3.376547 6.325282 2.076377 3.292129 3.974607 2.150117 3.942260 1.089757 4.138151 2.782800 4.744630 3.609102 3.386308 4.679603 4.501464 5.039728 2.724548 4.150482 7.025674 8.247491 6.809163 9.165377 7.887416 8.987212 4.556508 0.000000 2.731141 9.765224 3.328707 2.805271 6.304324 2.066358 2.584021 4.235582 2.185338 4.373947 1.086124 3.964552 2.745263 5.463460 2.952452 3.907629 4.176297 4.902550 5.002306 3.327167 3.817259 6.772028 7.849087 6.539570 8.631436 7.450765 8.435699 4.936098 1.771974 0.000000 5.025759 12.827991 2.745752 2.089642 8.316332 2.883133 2.922526 3.206158 2.859522 2.173367 3.422816 1.095246 4.244720 2.692073 5.082932 5.089844 6.403141 6.406525 6.965504 3.046766 3.069796 9.196318 10.041363 9.496422 11.096221 10.597654 11.332961 3.061387 4.229649 4.061899 0.000000 4.808025 12.298314 3.239211 2.059273 7.675693 4.290381 4.330266 4.989896 3.200927 2.195008 4.325070 1.089349 4.091703 3.113360 4.753257 4.846802 5.898500 5.974890 6.426149 4.688137 4.731620 8.585949 9.238639 9.122397 10.338047 10.227251 10.774136 2.420741 5.154660 4.806833 1.790782 0.000000 7.161858 13.675915 2.701527 4.415170 8.159969 4.890443 5.796748 5.045841 4.067002 2.153911 4.924805 3.498728 4.895201 1.092174 6.241348 4.677082 7.182113 5.852016 7.005814 4.374592 5.816001 9.393710 10.347416 9.845058 11.624906 11.174459 11.981138 2.493193 4.957908 5.951494 3.722254 4.053562 0.000000 7.179248 14.222736 3.362498 4.169459 8.885744 5.115059 5.640985 5.014997 4.412388 2.140706 5.382469 2.856832 5.409583 1.093121 6.584935 5.526251 7.634340 6.728473 7.688849 4.707241 5.537659 10.058316 10.874824 10.597514 12.126646 11.872558 12.565608 2.511509 5.749779 6.296743 2.972132 3.035169 1.770597 0.000000 6.793368 14.003940 2.656890 3.859637 8.885516 3.768224 4.447013 3.443776 3.773556 2.151245 4.283612 2.799910 5.042551 1.092833 6.285865 5.290812 7.460218 6.628796 7.597701 3.081508 4.220094 9.981115 10.960918 10.292178 12.145875 11.539033 12.390862 3.070467 4.534599 5.285018 2.497283 3.510517 1.779672 1.777663 0.000000 4.914307 10.020268 2.318945 3.782213 4.498536 4.726701 5.844650 6.284534 2.686953 3.140241 3.661367 4.175476 2.138049 4.062418 3.364673 1.081274 3.856183 2.135886 3.374692 5.070387 6.616782 5.709081 6.791888 6.100505 8.039052 7.458826 8.308547 2.869317 3.402674 4.313786 4.923478 4.827654 3.807085 4.892947 4.628071 0.000000 2.781007 5.746100 5.851695 5.049190 2.699921 6.574362 6.985887 8.719744 4.741329 6.486576 5.242319 6.338420 3.419560 7.951659 2.149685 3.855936 1.081087 3.399633 2.155708 7.719530 8.259192 2.599478 3.276399 2.903002 4.051171 3.747535 4.229978 6.162982 5.488373 4.735048 7.136160 6.574737 8.200887 8.552208 8.396675 4.937210 0.000000 5.622139 8.368956 4.730208 5.632273 2.571291 6.850718 7.887048 8.630733 4.684154 5.405282 5.550518 6.276637 3.423326 6.397224 3.854799 2.156759 3.394196 1.082783 2.145217 7.383805 8.832287 3.906870 4.929392 4.521908 6.224921 5.904861 6.614873 4.831475 5.224219 5.848995 7.158047 6.713233 6.056025 7.092270 7.067113 2.475430 4.290521 0.000000 6.208287 13.080831 2.878930 4.184768 8.599113 2.130046 3.236712 2.152527 3.458487 3.718285 2.838104 4.047929 4.728710 3.628871 5.837787 5.146498 7.033293 6.457704 7.287911 1.077445 3.156369 9.477752 10.661164 9.392558 11.677586 10.523999 11.596707 4.699478 2.668125 3.793467 3.604352 5.110024 3.879992 4.589564 2.885329 4.660536 7.908530 6.994532 0.000000 6.371284 14.158601 5.438211 4.743790 10.682783 3.135716 2.099398 2.154119 5.172723 5.580427 4.479165 4.624226 6.591266 5.764673 7.097160 7.675304 8.475323 8.967655 9.313850 3.141307 1.078810 11.270282 12.216027 11.167157 13.021336 12.033111 12.919549 6.583929 5.189839 4.674958 3.656118 5.216046 6.643213 6.151670 4.965844 7.622274 8.994249 9.818893 4.169282 0.000000 6.337783 4.888706 8.449827 8.025668 2.597441 9.909122 10.457495 11.978755 7.716255 8.842711 8.535045 9.027538 6.229076 10.191455 5.392532 5.918718 4.068619 4.756843 3.657432 10.897116 11.667790 2.143782 1.082814 3.400341 2.158503 3.881097 3.388472 8.139562 8.611984 8.240366 10.011611 9.044210 10.197119 10.643167 10.903626 6.810609 3.682519 4.921747 10.889397 12.439689 0.000000 5.159550 4.884031 7.041639 7.097818 2.660972 7.725867 8.463795 9.869755 6.220207 8.071963 6.299341 8.329528 4.871877 9.328145 4.169042 4.678492 3.150164 3.804459 2.904692 8.681490 9.682610 2.150508 3.402161 1.083005 3.882639 2.153957 3.387733 7.824557 5.996292 5.887985 9.028838 8.839026 9.281719 10.142225 9.688951 5.539840 3.085069 4.177707 8.585132 10.559921 4.286682 0.000000 7.480922 2.871429 10.417845 9.770704 4.536349 11.424698 11.838206 13.578499 9.493073 10.928207 10.053923 10.931942 8.041357 12.341122 6.956666 7.944052 5.631850 6.831783 5.562967 12.534971 13.121937 3.388229 2.153567 3.882017 1.082324 3.410297 2.154412 10.334274 10.138525 9.539188 11.837850 10.968214 12.418062 12.837197 12.957248 8.915411 4.870175 7.076588 12.618807 13.825331 2.493831 4.964961 0.000000 6.496956 2.868965 9.298435 9.010022 4.568780 9.574762 10.101922 11.742160 8.307865 10.302371 8.223342 10.349913 7.028856 11.626301 6.043627 7.057261 4.996693 6.197586 5.090870 10.647619 11.374825 3.388910 3.880796 2.151380 3.409567 1.082402 2.155521 10.077770 8.018067 7.581071 11.004863 10.787890 11.666744 12.413836 11.939583 7.975877 4.423781 6.574379 10.676934 12.143406 4.963496 2.487622 4.301679 0.000000 C19H17Cl2N3O3 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 0 389.12759999999975 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;6;7;8;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0Cl0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2294,-1.6171,1.3541;-7.6942,-1.6157,-.0265;3.2962,1.2743,-.5044;2.8482,-.01,1.325;-2.9973,1.9607,-.3576;4.0774,-1.4517,-.8292;4.4469,-2.3984,.0799;6.2654,-1.5443,-.9597;2.4544,.2406,-.0277;3.9167,1.9252,.6331;2.7067,-.9833,-.9347;4.0335,.7608,1.6013;.9784,.6487,-.0712;5.2203,2.5541,.2009;-.0637,-.1015,.4877;.6193,1.8302,-.7306;-1.3945,.2966,.4065;-.6995,2.2509,-.8336;-1.705,1.4756,-.2651;5.1741,-.9494,-1.4234;5.762,-2.4158,-.0402;-4.0688,1.0713,-.2653;-5.0235,1.3032,.7167;-4.2083,.0305,-1.1799;-6.1456,.4792,.7909;-5.3224,-.8001,-1.1049;-6.2775,-.5634,-.1196;3.222,2.6758,1.026;2.5171,-.6875,-1.9662;2.0476,-1.8066,-.6751;4.9293,.1627,1.4025;4.0076,1.0601,2.6484;5.0441,3.3338,-.5434;5.7108,3.0103,1.0647;5.8857,1.7985,-.2241;1.401,2.4287,-1.1776;-2.1711,-.3024,.8613;-.9554,3.1669,-1.3512;5.1284,-.1833,-2.1797;6.3766,-3.083,.5437;-4.8892,2.1197,1.4151;-3.4532,-.1299,-1.9395;-6.8977,.6477,1.5507;-5.4458,-1.6133,-1.8085; 0.4277076 0.0642807 0.0597787 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= 712 RedAO= T EigKep= 1.39D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 5.70D-07 NBFU= 709 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= 712 712 712 712 712 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.96842645202 -2044.96842645 1 2.038169218972e+03 -1.017792287050e+04 3.409893904610e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830043202 LenY= 2829496342 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= 44. Will process 45 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 13680 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2831155200 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= 720000000 NMat= 132 IRICut= 330 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 6.34D-14 1.00D-09 XBig12= 3.39D+02 8.32D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 6.34D-14 1.00D-09 XBig12= 6.01D+01 9.73D-01. 132 vectors produced by pass 2 Test12= 6.34D-14 1.00D-09 XBig12= 4.50D-01 5.62D-02. 132 vectors produced by pass 3 Test12= 6.34D-14 1.00D-09 XBig12= 2.36D-03 3.40D-03. 132 vectors produced by pass 4 Test12= 6.34D-14 1.00D-09 XBig12= 6.66D-06 2.15D-04. 127 vectors produced by pass 5 Test12= 6.34D-14 1.00D-09 XBig12= 1.47D-08 1.03D-05. 58 vectors produced by pass 6 Test12= 6.34D-14 1.00D-09 XBig12= 2.29D-11 3.60D-07. 3 vectors produced by pass 7 Test12= 6.34D-14 1.00D-09 XBig12= 3.00D-14 1.82D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 848 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 390.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 477.962 20.365 375.441 -18.651 -24.985 318.478 480.186 23.518 407.393 -24.549 -31.949 347.236 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT84106.300S 2021-07-15T13:21:55.000 -101.56056 -101.55995 -19.17848 -19.14597 -19.14416 -14.40642 -14.34651 -14.31529 -10.30327 -10.25538 -10.25281 -10.24866 -10.24365 -10.24192 -10.22936 -10.22425 -10.22194 -10.21936 -10.20155 -10.19446 -10.19420 -10.19219 -10.19083 -10.19032 -10.18984 -10.18389 -10.16020 -9.47551 -9.47452 -7.24003 -7.23897 -7.23045 -7.22986 -7.22944 -7.22911 -1.10868 -1.09391 -1.08675 -1.00960 -0.91464 -0.90541 -0.89977 -0.85514 -0.85431 -0.84162 -0.81525 -0.77358 -0.76961 -0.75559 -0.74579 -0.73000 -0.69477 -0.65818 -0.64010 -0.63784 -0.63119 -0.61710 -0.60969 -0.59822 -0.58867 -0.56146 -0.54825 -0.53625 -0.52289 -0.50506 -0.49982 -0.49698 -0.49530 -0.47283 -0.46525 -0.46165 -0.45695 -0.44806 -0.44343 -0.44092 -0.43900 -0.42773 -0.42674 -0.42426 -0.42188 -0.41327 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26.59275 26.75963 35.48817 35.54219 35.67821 49.96850 49.97922 50.00719 215.76456 215.83520 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 Cl Cl O O O N N N 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 0.435170 0.309256 -0.033947 0.035950 -0.026350 0.289724 -0.224350 -0.243153 -0.399450 0.369902 -0.899201 -0.268376 0.372032 -0.639342 -0.016669 -0.089086 0.489113 -0.674986 -0.963336 -0.100344 -0.014434 -0.509264 -0.188309 0.103772 -0.631865 -0.577961 0.864746 0.192709 0.232642 0.225089 0.190337 0.197712 0.169925 0.174354 0.168987 0.174410 0.206684 0.170042 0.202738 0.178212 0.176321 0.186720 0.192383 0.191491 -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 Cl Cl O O O N N N C C C C C C C C C C C C C C C C C C C 0.435170 0.309256 -0.033947 0.035950 -0.026350 0.289724 -0.224350 -0.243153 -0.399450 0.562611 -0.441469 0.119673 0.372032 -0.126076 -0.016669 0.085323 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39.0237 51.1865 59.1668 75.3937 91.2708 100.8807 118.3138 145.3263 152.3441 177.8753 187.3132 202.6767 230.0471 242.5128 266.1562 281.8886 287.4609 312.4925 332.4714 362.4561 384.5277 392.4190 408.4907 427.7840 435.8023 447.5782 462.4463 489.2071 511.3705 541.2756 590.5662 611.0538 622.6345 637.9111 647.9748 662.4415 672.6245 688.7247 703.5559 719.4260 734.4619 749.2536 804.8975 824.8346 827.8534 841.7643 862.4382 865.5527 883.8622 885.8761 903.2377 905.1897 912.2909 914.8756 940.5548 963.4992 964.8331 980.6646 982.5309 984.8621 1020.9118 1024.2848 1025.8320 1053.6123 1074.5301 1088.4391 1092.2712 1125.7732 1127.1635 1144.1805 1157.9393 1159.8757 1177.7327 1187.8624 1207.2610 1209.6957 1233.0491 1237.8837 1253.5528 1262.2599 1284.3149 1290.8532 1310.7050 1317.2516 1323.0663 1328.8983 1346.4213 1361.2324 1386.8739 1397.1456 1401.9564 1418.5698 1421.3245 1429.4940 1458.5761 1470.6725 1481.1763 1482.1261 1503.3139 1512.5215 1512.8713 1536.9571 1601.4548 1618.5511 1624.6409 1636.8097 3027.1524 3035.3499 3037.5213 3106.9650 3109.1485 3110.6665 3125.8514 3178.9664 3195.1088 3198.3627 3198.5853 3208.8838 3210.9644 3214.1723 3216.1062 3259.9442 3277.5220 7.8294 8.7731 6.0485 5.1898 6.3096 4.7128 4.9953 5.0173 6.2659 6.6546 3.7415 6.8900 5.1442 6.4237 7.3700 1.6137 2.3288 4.3957 7.7249 7.2063 6.5984 8.2894 3.9499 5.9139 3.8246 2.5330 2.9795 6.4819 5.2049 3.5401 3.3342 3.7972 3.6565 4.2865 3.7073 5.2810 5.4150 6.2200 5.5209 3.4760 3.7484 7.8982 4.6731 3.5224 4.4569 6.8542 1.3092 3.2974 1.4806 2.0593 2.4077 1.6163 1.4820 1.4517 2.2829 5.0985 6.8071 3.0958 1.4527 1.5535 1.6665 1.3524 2.2937 5.6173 6.6680 3.7692 3.0608 2.9120 2.9414 2.6070 2.1272 1.2976 2.5876 1.4863 1.6502 2.6344 1.1859 3.0893 2.7311 1.9071 1.8345 1.7892 4.1538 2.2101 1.5955 5.8713 1.6535 3.6468 2.2887 1.5879 1.2008 1.8993 1.6337 1.2710 2.3812 1.9230 3.0780 1.2973 1.0675 1.0935 2.3221 2.6241 1.1678 2.0959 3.4977 7.5121 6.2210 7.1627 6.6216 1.0782 1.0450 1.0624 1.1022 1.0638 1.1037 1.1012 1.1034 1.0901 1.0900 1.0906 1.0958 1.0964 1.0924 1.0934 1.0954 1.0989 0.0006 0.0024 0.0034 0.0047 0.0097 0.0097 0.0167 0.0246 0.0376 0.0549 0.0466 0.0942 0.0959 0.1328 0.1784 0.0503 0.0807 0.1835 0.3617 0.3508 0.3796 0.5399 0.3057 0.5152 0.3470 0.2490 0.3212 0.7253 0.6143 0.4461 0.4701 0.5850 0.6312 0.8808 0.8156 1.2062 1.2983 1.5387 1.4274 0.9266 1.0476 2.3034 1.4251 1.1195 1.4741 2.6163 0.5248 1.3315 0.6181 0.9024 1.0628 0.7440 0.6853 0.6978 1.1021 2.5001 3.3569 1.6136 0.7946 0.8521 0.9443 0.7692 1.3108 3.4495 4.1218 2.3369 2.0019 1.9810 2.0531 1.8325 1.5884 0.9713 1.9959 1.1742 1.3080 2.1529 0.9859 2.6529 2.3547 1.7084 1.6563 1.6565 3.8994 2.1478 1.5664 5.9428 1.6904 3.7612 2.3814 1.6961 1.3110 2.1524 1.8789 1.4718 2.8232 2.2888 3.7059 1.6261 1.3603 1.4135 3.0054 3.4941 1.5740 2.8263 4.8681 11.3511 9.6020 11.1390 10.4522 5.8210 5.6727 5.7754 6.2689 6.0592 6.2925 6.3395 6.5699 6.5569 6.5696 6.5739 6.6483 6.6605 6.6493 6.6633 6.8585 6.9551 0.2201 0.1183 0.3377 1.8489 0.4276 2.0220 3.8933 1.1122 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oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RS/water/CONF7 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction difenoconazole_RS CONF74 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 35 35 16 16 16 14 14 14 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 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 0 0 2 2 2 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 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2684.9352089719 44 44 44 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 -0.0524773906 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.043036 0.000000 4.606394 11.374065 0.000000 3.072696 10.749325 2.279714 0.000000 5.112925 5.912809 6.332511 6.394140 0.000000 4.427252 11.800067 2.854231 2.868788 7.868791 0.000000 4.474518 12.166825 3.892853 3.132204 8.637701 1.363551 0.000000 6.464675 13.990992 4.119292 4.387669 9.922019 2.193909 2.262085 0.000000 3.210998 10.316955 1.415788 1.431055 5.726108 2.477951 3.308495 4.310320 0.000000 5.163631 12.156756 1.450069 2.316313 6.984731 3.683352 4.390923 4.482298 2.326578 0.000000 3.431710 10.459600 2.372623 2.464467 6.444813 1.452349 2.461771 3.602804 1.544045 3.518694 0.000000 4.492916 12.076321 2.289435 1.440617 7.396595 3.286961 3.530710 4.105329 2.327681 1.518820 3.351630 0.000000 2.779569 8.963454 2.439515 2.424816 4.196365 3.819657 4.619352 5.792389 1.531979 3.280134 2.529011 3.484799 0.000000 6.605838 13.572932 2.416122 3.669481 8.257946 4.291062 5.013924 4.385896 3.613171 1.510550 4.485621 2.566230 4.658182 0.000000 1.770096 7.796300 3.763775 3.031271 3.684233 4.550330 5.078144 6.650903 2.592935 4.469028 3.236603 4.332518 1.400424 5.920756 0.000000 4.047389 9.026885 2.743322 3.546829 3.638141 4.768503 5.760953 6.581709 2.527508 3.569541 3.509203 4.270628 1.399874 4.749856 2.383779 0.000000 2.682789 6.597794 4.877306 4.351840 2.433488 5.875789 6.441450 7.995647 3.873690 5.559909 4.500727 5.577330 2.445965 6.992456 1.391490 2.774917 0.000000 4.539819 8.032975 4.126414 4.728375 2.364510 6.043784 6.995421 7.932831 3.825893 4.854537 4.698095 5.527248 2.442027 6.017156 2.772039 1.388081 2.416625 0.000000 3.991031 6.744171 5.010952 5.046521 1.383445 6.505619 7.278273 8.551642 4.345336 5.710747 5.094846 6.076605 2.814593 7.024285 2.397517 2.396840 1.391899 1.391192 0.000000 5.710519 12.961076 3.052262 3.721082 8.739419 1.344688 2.210907 1.326611 3.280435 3.751502 2.515620 3.657152 4.689005 3.862000 5.639691 5.380790 6.931679 6.714859 7.385467 0.000000 5.761208 13.480024 4.462394 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1.394057 2.799706 0.000000 6.126728 2.730202 8.884975 8.560807 3.685954 9.426330 9.969843 11.612587 7.919646 9.788168 8.032933 9.863704 6.547275 11.140189 5.538802 6.508592 4.349155 5.545554 4.355373 10.502382 11.252033 2.403844 2.798415 1.391586 2.430712 0.000000 6.754430 1.767218 9.756058 9.255927 4.145783 10.417099 10.882123 12.609253 8.769287 10.520544 9.030837 10.537197 7.356592 11.917291 6.260500 7.325889 4.985995 6.288459 5.008647 11.532072 12.181467 2.751733 2.399184 2.399682 1.390529 1.392523 0.000000 5.243244 11.776622 2.076493 2.728112 6.411357 4.605337 5.304969 5.569097 2.762201 1.095626 4.183124 2.157958 3.216651 2.165390 4.335782 3.251866 5.230337 4.360800 5.232857 4.790889 5.789023 7.576115 8.364714 8.189839 9.624529 9.467242 10.101770 0.000000 4.137844 10.435261 2.567568 3.376547 6.325282 2.076377 3.292129 3.974607 2.150117 3.942260 1.089757 4.138151 2.782800 4.744630 3.609102 3.386308 4.679603 4.501464 5.039728 2.724548 4.150482 7.025674 8.247491 6.809163 9.165377 7.887416 8.987212 4.556508 0.000000 2.731141 9.765224 3.328707 2.805271 6.304324 2.066358 2.584021 4.235582 2.185338 4.373947 1.086124 3.964552 2.745263 5.463460 2.952452 3.907629 4.176297 4.902550 5.002306 3.327167 3.817259 6.772028 7.849087 6.539570 8.631436 7.450765 8.435699 4.936098 1.771974 0.000000 5.025759 12.827991 2.745752 2.089642 8.316332 2.883133 2.922526 3.206158 2.859522 2.173367 3.422816 1.095246 4.244720 2.692073 5.082932 5.089844 6.403141 6.406525 6.965504 3.046766 3.069796 9.196318 10.041363 9.496422 11.096221 10.597654 11.332961 3.061387 4.229649 4.061899 0.000000 4.808025 12.298314 3.239211 2.059273 7.675693 4.290381 4.330266 4.989896 3.200927 2.195008 4.325070 1.089349 4.091703 3.113360 4.753257 4.846802 5.898500 5.974890 6.426149 4.688137 4.731620 8.585949 9.238639 9.122397 10.338047 10.227251 10.774136 2.420741 5.154660 4.806833 1.790782 0.000000 7.161858 13.675915 2.701527 4.415170 8.159969 4.890443 5.796748 5.045841 4.067002 2.153911 4.924805 3.498728 4.895201 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AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;6;7;8;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0Cl0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2294,-1.6171,1.3541;-7.6942,-1.6157,-.0265;3.2962,1.2743,-.5044;2.8482,-.01,1.325;-2.9973,1.9607,-.3576;4.0774,-1.4517,-.8292;4.4469,-2.3984,.0799;6.2654,-1.5443,-.9597;2.4544,.2406,-.0277;3.9167,1.9252,.6331;2.7067,-.9833,-.9347;4.0335,.7608,1.6013;.9784,.6487,-.0712;5.2203,2.5541,.2009;-.0637,-.1015,.4877;.6193,1.8302,-.7306;-1.3945,.2966,.4065;-.6995,2.2509,-.8336;-1.705,1.4756,-.2651;5.1741,-.9494,-1.4234;5.762,-2.4158,-.0402;-4.0688,1.0713,-.2653;-5.0235,1.3032,.7167;-4.2083,.0305,-1.1799;-6.1456,.4792,.7909;-5.3224,-.8001,-1.1049;-6.2775,-.5634,-.1196;3.222,2.6758,1.026;2.5171,-.6875,-1.9662;2.0476,-1.8066,-.6751;4.9293,.1627,1.4025;4.0076,1.0601,2.6484;5.0441,3.3338,-.5434;5.7108,3.0103,1.0647;5.8857,1.7985,-.2241;1.401,2.4287,-1.1776;-2.1711,-.3024,.8613;-.9554,3.1669,-1.3512;5.1284,-.1833,-2.1797;6.3766,-3.083,.5437;-4.8892,2.1197,1.4151;-3.4532,-.1299,-1.9395;-6.8977,.6477,1.5507;-5.4458,-1.6133,-1.8085; 0.4277076 0.0642807 0.0597787 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= 712 RedAO= T EigKep= 1.39D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 5.70D-07 NBFU= 709 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= 712 712 712 712 712 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.96842645235 -2044.96842645 1 2.038169219518e+03 -1.017792287047e+04 3.409893904034e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830043202 LenY= 2829496342 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. PT710S 2021-07-15T13:22:44.000 -101.56056 -101.55995 -19.17848 -19.14597 -19.14416 -14.40642 -14.34651 -14.31529 -10.30327 -10.25538 -10.25281 -10.24866 -10.24365 -10.24192 -10.22936 -10.22425 -10.22194 -10.21936 -10.20155 -10.19446 -10.19420 -10.19219 -10.19083 -10.19032 -10.18984 -10.18389 -10.16020 -9.47551 -9.47452 -7.24003 -7.23897 -7.23045 -7.22986 -7.22944 -7.22911 -1.10868 -1.09391 -1.08675 -1.00960 -0.91464 -0.90541 -0.89977 -0.85514 -0.85431 -0.84162 -0.81525 -0.77358 -0.76961 -0.75559 -0.74579 -0.73000 -0.69477 -0.65818 -0.64010 -0.63784 -0.63119 -0.61710 -0.60969 -0.59822 -0.58867 -0.56146 -0.54825 -0.53625 -0.52288 -0.50506 -0.49982 -0.49698 -0.49530 -0.47283 -0.46525 -0.46165 -0.45695 -0.44806 -0.44343 -0.44092 -0.43900 -0.42773 -0.42674 -0.42426 -0.42188 -0.41327 -0.40346 -0.39843 -0.39127 -0.38873 -0.38555 -0.37664 -0.36927 -0.36540 -0.35536 -0.34724 -0.34370 -0.33804 -0.32823 -0.32380 -0.31924 -0.30674 -0.29740 -0.29350 -0.28252 -0.27741 -0.27014 -0.26649 -0.25764 -0.23932 -0.03969 -0.03320 -0.02413 -0.02071 -0.01031 0.00114 0.00304 0.00682 0.01152 0.01935 0.02023 0.02554 0.02725 0.03109 0.03445 0.03703 0.03990 0.04447 0.04690 0.04817 0.05346 0.05645 0.05905 0.06048 0.06473 0.07083 0.07320 0.07630 0.07837 0.08254 0.08339 0.08489 0.08802 0.09018 0.09586 0.09879 0.10220 0.10468 0.10580 0.10894 0.11185 0.11646 0.11761 0.12091 0.12363 0.12598 0.13027 0.13134 0.13227 0.13368 0.13688 0.13837 0.14311 0.14516 0.14693 0.15048 0.15104 0.15545 0.15755 0.16188 0.16602 0.16918 0.16939 0.17143 0.17712 0.17959 0.18059 0.18406 0.18695 0.18942 0.19212 0.19316 0.19536 0.19722 0.19929 0.20002 0.20448 0.20704 0.20837 0.21111 0.21154 0.21497 0.21711 0.21878 0.22143 0.22296 0.22576 0.22640 0.23002 0.23330 0.23393 0.23667 0.23980 0.24148 0.24339 0.24432 0.24773 0.25302 0.25412 0.25581 0.25934 0.26116 0.26160 0.26522 0.26650 0.26899 0.27284 0.27431 0.27779 0.28291 0.28370 0.28503 0.28938 0.29452 0.29560 0.29866 0.30049 0.30337 0.31027 0.31391 0.31465 0.31755 0.32422 0.32438 0.32700 0.33070 0.33317 0.33439 0.33975 0.34237 0.34427 0.34776 0.35646 0.35916 0.36412 0.37058 0.37243 0.37502 0.37746 0.38124 0.38389 0.39317 0.39464 0.40199 0.41322 0.41569 0.42479 0.43177 0.43357 0.43685 0.44031 0.44567 0.45404 0.45570 0.45770 0.46117 0.46425 0.47122 0.47211 0.48064 0.48848 0.49151 0.49844 0.50336 0.51151 0.51420 0.52287 0.53047 0.53928 0.54488 0.55190 0.55851 0.55956 0.56539 0.57527 0.58161 0.58268 0.58774 0.59537 0.60037 0.60335 0.60884 0.61419 0.61653 0.61976 0.62444 0.62699 0.63383 0.63830 0.64180 0.64781 0.65314 0.65873 0.66573 0.66967 0.67499 0.68151 0.68401 0.68600 0.69044 0.69665 0.69806 0.70009 0.70444 0.70868 0.71619 0.71926 0.72002 0.72463 0.72822 0.73250 0.73894 0.74172 0.74531 0.75198 0.75587 0.75989 0.76133 0.76478 0.76855 0.77718 0.78242 0.78937 0.80783 0.81057 0.81983 0.82358 0.83808 0.83891 0.84474 0.84679 0.85179 0.85427 0.85798 0.86370 0.86507 0.87202 0.88045 0.88335 0.88777 0.89143 0.89660 0.89932 0.90940 0.91416 0.92183 0.92336 0.93245 0.93392 0.94110 0.94285 0.95416 0.95978 0.96165 0.96887 0.97030 0.97706 0.97930 0.98388 0.98834 0.99709 1.00682 1.01930 1.02695 1.02847 1.03337 1.04349 1.05154 1.05645 1.06625 1.07143 1.07451 1.08145 1.08620 1.09220 1.10040 1.11076 1.11645 1.12462 1.12499 1.14175 1.14521 1.15914 1.17895 1.18558 1.19863 1.20521 1.20755 1.21840 1.23782 1.25031 1.26575 1.27397 1.28227 1.28821 1.29103 1.29807 1.30785 1.31726 1.32370 1.33135 1.33979 1.35412 1.36132 1.37064 1.37832 1.38730 1.40029 1.41293 1.41990 1.44282 1.45698 1.46032 1.47479 1.47924 1.48881 1.49345 1.50110 1.50986 1.52199 1.52771 1.53499 1.55044 1.55268 1.56551 1.56577 1.57446 1.57616 1.57927 1.59549 1.59639 1.60077 1.60739 1.61631 1.61934 1.62285 1.64632 1.65210 1.65518 1.66599 1.67200 1.67409 1.67834 1.68865 1.69294 1.71138 1.71226 1.72084 1.72128 1.72832 1.73404 1.73758 1.74438 1.75083 1.76204 1.76825 1.77109 1.77562 1.77816 1.79398 1.81408 1.82633 1.83046 1.83917 1.85812 1.87043 1.87944 1.88610 1.88946 1.89724 1.90486 1.91088 1.92139 1.92428 1.93642 1.93873 1.94213 1.94494 1.95527 1.95966 1.96770 1.97482 1.98186 1.99331 1.99850 2.01412 2.02298 2.03574 2.03867 2.05515 2.05824 2.05965 2.07843 2.08280 2.08441 2.09957 2.10906 2.11617 2.12006 2.14605 2.16021 2.18122 2.18888 2.19734 2.21339 2.22676 2.23987 2.25132 2.26851 2.27214 2.27822 2.28839 2.30169 2.31107 2.31918 2.32771 2.33706 2.34186 2.36775 2.36893 2.37982 2.39021 2.39972 2.40240 2.41598 2.43574 2.43868 2.44150 2.46698 2.48912 2.49411 2.51786 2.53077 2.53193 2.53881 2.54778 2.55438 2.57266 2.58619 2.59621 2.60612 2.61219 2.62829 2.63315 2.63991 2.64830 2.65498 2.66092 2.67097 2.67738 2.68112 2.69130 2.70086 2.70364 2.71634 2.72470 2.72665 2.73534 2.74856 2.76230 2.76662 2.77345 2.78043 2.79533 2.80028 2.80243 2.80751 2.81508 2.81827 2.83101 2.83529 2.83817 2.85592 2.86398 2.87436 2.88666 2.89354 2.90360 2.91453 2.92132 2.93284 2.93478 2.93752 2.95150 2.95941 2.97776 2.99032 2.99316 3.01150 3.01956 3.05313 3.06892 3.08134 3.09151 3.10678 3.11941 3.13127 3.13932 3.14591 3.15011 3.15717 3.16141 3.18970 3.20693 3.21357 3.22593 3.23187 3.25763 3.28684 3.31160 3.32612 3.36252 3.37979 3.42051 3.43575 3.44417 3.46186 3.50172 3.52545 3.54084 3.56281 3.57331 3.61549 3.64233 3.67341 3.67916 3.68485 3.75157 3.77345 3.80096 3.81247 3.82275 3.84566 3.85042 3.87380 3.90010 3.95754 3.98186 3.99911 4.01691 4.06439 4.08762 4.11051 4.11655 4.13380 4.14427 4.15073 4.17929 4.19037 4.23438 4.27342 4.32959 4.36584 4.46283 4.64579 4.81147 4.83055 4.84787 5.09540 5.14042 5.21514 5.26535 5.41980 5.43336 5.44662 5.50563 5.55624 5.76939 5.86689 9.77327 9.83118 23.52457 23.55423 23.75175 23.85015 23.87052 23.89871 23.90053 23.91223 23.94479 23.95546 23.95795 23.96482 23.98793 24.03740 24.04123 24.08358 24.09112 24.17236 24.17272 25.82811 25.93740 26.12224 26.37673 26.59275 26.75963 35.48817 35.54219 35.67821 49.96850 49.97922 50.00719 215.76456 215.83520 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 Cl Cl O O O N N N 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 0.435170 0.309256 -0.033947 0.035950 -0.026350 0.289723 -0.224350 -0.243153 -0.399450 0.369902 -0.899201 -0.268376 0.372032 -0.639342 -0.016669 -0.089087 0.489113 -0.674986 -0.963336 -0.100344 -0.014433 -0.509264 -0.188309 0.103772 -0.631864 -0.577961 0.864746 0.192709 0.232643 0.225089 0.190337 0.197712 0.169925 0.174354 0.168987 0.174410 0.206684 0.170042 0.202738 0.178212 0.176321 0.186720 0.192383 0.191491 -0.00000 -0.9240 5.7709 -1.6466 6.0719 -200.4711 -171.5460 -164.0326 16.0791 2.3181 6.9197 -21.7879 7.1373 14.6506 16.0791 2.3181 6.9197 -18.2290 29.8690 -2.9855 24.2079 144.1298 108.8818 1.4649 9.2476 5.0014 -23.3785 -22131.1287 -2423.0322 -913.5366 175.5102 311.9552 125.4238 -27.3601 2.5645 17.5734 -3613.3654 -3227.1885 -544.9221 54.8536 58.4864 58.3228 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES07 PAULAPLA 2021-07-15T00:00:00.000 0 Wavefunction difenoconazole_RS CONF74 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2044.9684265 RMSD=4.750e-09 Dipole=-0.0028413,0.950981,-2.1914268 Quadrupole=-9.5707162,8.2109005,1.3598157,14.2977058,-8.5644361,4.3289375 PG=C01 [X(C19H17Cl2N3O3)] 0 0.1830942743 -0.006923131 2.1225792602 0 -7.7029889145 0.7745930564 0.7480436949 0 3.4591973473 -0.4056176648 -1.0909947674 0 3.0334822908 0.3280102423 1.0250516061 0 -2.4951308495 1.5783030093 -1.9340406882 0 3.6411835013 -2.4713914656 0.8701519839 0 3.9443883385 -2.4293497 2.1988994665 0 5.7284814292 -3.1343588286 1.0001494113 0 2.5084809625 -0.4658439999 -0.0436332827 0 4.3491315523 0.7119090778 -0.8422984984 0 2.3869292184 -1.9531561875 0.3528560719 0 4.373025564 0.7271902093 0.6762568585 0 1.1490839463 0.0880814047 -0.4820014332 0 5.6756352461 0.4561329823 -1.5181159867 0 0.0707916547 0.307401471 0.3842389061 0 0.9370788835 0.3756820382 -1.8355107356 0 -1.1549927057 0.7927828021 -0.0608472651 0 -0.2756960778 0.8551513529 -2.3109632473 0 -1.3220634488 1.0582631405 -1.4169410246 0 4.7193203217 -2.8792338879 0.1777125988 0 5.2004712895 -2.8367138909 2.2212097177 0 -3.6951022731 1.3636384099 -1.2546495479 0 -4.4377014917 2.4759270437 -0.8793036496 0 -4.1624663689 0.071173531 -1.0300781792 0 -5.6765788386 2.2984655629 -0.2652319768 0 -5.3947513616 -0.1115138566 -0.4099094695 0 -6.1363531436 1.0062891052 -0.0361945385 0 3.8764601763 1.6242615978 -1.2225501909 0 2.1144490065 -2.5213451364 -0.5362365923 0 1.6237491843 -2.0957407715 1.1123893399 0 5.0979768715 0.0083511394 1.0728415418 0 4.5543224939 1.7144066282 1.0995960063 0 5.5509784311 0.3951697145 -2.6014387166 0 6.362748609 1.2774504542 -1.2985104454 0 6.1143320577 -0.4769939294 -1.1560337432 0 1.7489955393 0.2113698052 -2.5304540213 0 -1.9609541312 0.9615604136 0.6396450367 0 -0.4191961407 1.067968373 -3.3628834392 0 4.7169798469 -2.9877707424 -0.8942494312 0 5.7498210766 -2.9326851976 3.1447006567 0 -4.0496479581 3.4694538073 -1.0658673529 0 -3.5681908348 -0.7816507821 -1.3340971633 0 -6.2663259407 3.1556703117 0.0328003845 0 -5.7723456639 -1.109557456 -0.2284561564 Gaussian 16 15-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C19H17Cl2N3O3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 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oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RS/water/CONF7 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum difenoconazole_RS CONF74 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 35 35 16 16 16 14 14 14 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 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 0 0 2 2 2 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 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2684.9352089719 44 44 44 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 -0.0524773906 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.043036 0.000000 4.606394 11.374065 0.000000 3.072696 10.749325 2.279714 0.000000 5.112925 5.912809 6.332511 6.394140 0.000000 4.427252 11.800067 2.854231 2.868788 7.868791 0.000000 4.474518 12.166825 3.892853 3.132204 8.637701 1.363551 0.000000 6.464675 13.990992 4.119292 4.387669 9.922019 2.193909 2.262085 0.000000 3.210998 10.316955 1.415788 1.431055 5.726108 2.477951 3.308495 4.310320 0.000000 5.163631 12.156756 1.450069 2.316313 6.984731 3.683352 4.390923 4.482298 2.326578 0.000000 3.431710 10.459600 2.372623 2.464467 6.444813 1.452349 2.461771 3.602804 1.544045 3.518694 0.000000 4.492916 12.076321 2.289435 1.440617 7.396595 3.286961 3.530710 4.105329 2.327681 1.518820 3.351630 0.000000 2.779569 8.963454 2.439515 2.424816 4.196365 3.819657 4.619352 5.792389 1.531979 3.280134 2.529011 3.484799 0.000000 6.605838 13.572932 2.416122 3.669481 8.257946 4.291062 5.013924 4.385896 3.613171 1.510550 4.485621 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AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;6;7;8;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0Cl0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2294,-1.6171,1.3541;-7.6942,-1.6157,-.0265;3.2962,1.2743,-.5044;2.8482,-.01,1.325;-2.9973,1.9607,-.3576;4.0774,-1.4517,-.8292;4.4469,-2.3984,.0799;6.2654,-1.5443,-.9597;2.4544,.2406,-.0277;3.9167,1.9252,.6331;2.7067,-.9833,-.9347;4.0335,.7608,1.6013;.9784,.6487,-.0712;5.2203,2.5541,.2009;-.0637,-.1015,.4877;.6193,1.8302,-.7306;-1.3945,.2966,.4065;-.6995,2.2509,-.8336;-1.705,1.4756,-.2651;5.1741,-.9494,-1.4234;5.762,-2.4158,-.0402;-4.0688,1.0713,-.2653;-5.0235,1.3032,.7167;-4.2083,.0305,-1.1799;-6.1456,.4792,.7909;-5.3224,-.8001,-1.1049;-6.2775,-.5634,-.1196;3.222,2.6758,1.026;2.5171,-.6875,-1.9662;2.0476,-1.8066,-.6751;4.9293,.1627,1.4025;4.0076,1.0601,2.6484;5.0441,3.3338,-.5434;5.7108,3.0103,1.0647;5.8857,1.7985,-.2241;1.401,2.4287,-1.1776;-2.1711,-.3024,.8613;-.9554,3.1669,-1.3512;5.1284,-.1833,-2.1797;6.3766,-3.083,.5437;-4.8892,2.1197,1.4151;-3.4532,-.1299,-1.9395;-6.8977,.6477,1.5507;-5.4458,-1.6133,-1.8085; 0.4277076 0.0642807 0.0597787 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= 712 RedAO= T EigKep= 1.39D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 5.70D-07 NBFU= 709 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= 712 712 712 712 712 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.96842645235 -2044.96842645 1 2.038169219518e+03 -1.017792287047e+04 3.409893904034e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830043202 LenY= 2829496342 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.6877 264.49 0.0300 0.000 103 107 -0.14265 105 106 0.65797 -2044.79615535 2 Singlet-A 4.9636 249.79 0.3256 0.000 103 106 0.14147 105 107 0.61483 105 108 0.21707 3 Singlet-A 5.0417 245.92 0.1087 0.000 101 107 -0.18617 103 107 0.10103 103 109 0.12438 104 106 0.21721 104 107 -0.15082 104 109 -0.10968 105 107 -0.30037 105 108 0.49139 4 Singlet-A 5.2830 234.69 0.0088 0.000 103 106 0.10233 104 106 0.53073 105 108 -0.35023 105 109 -0.22196 5 Singlet-A 5.3820 230.37 0.0179 0.000 103 106 0.16913 103 107 0.13651 104 106 0.20952 104 107 0.22036 105 109 0.56455 6 Singlet-A 5.4965 225.57 0.0285 0.000 101 107 -0.11545 103 106 -0.15351 103 107 -0.21460 103 108 0.18744 104 107 0.37477 104 108 0.39288 105 106 -0.18708 105 108 0.14195 7 Singlet-A 5.6096 221.02 0.2171 0.000 103 106 0.52227 103 107 -0.26119 103 108 0.12365 104 106 -0.24053 104 108 0.12715 104 109 -0.12539 8 Singlet-A 5.6669 218.79 0.0119 0.000 101 106 -0.12402 102 106 0.10396 103 106 -0.13745 104 107 -0.25186 104 108 0.24610 104 110 -0.12003 105 109 0.20961 105 110 0.41898 105 111 0.18354 105 112 -0.13455 9 Singlet-A 5.6858 218.06 0.0027 0.000 100 106 -0.17917 102 106 0.60367 102 107 0.13578 102 108 -0.20527 10 Singlet-A 5.7140 216.98 0.0053 0.000 101 106 0.16226 103 106 0.14928 104 107 0.34096 104 108 -0.23837 104 109 -0.14728 105 110 0.34485 105 111 0.28462 PT36154.800S 2021-07-15T14:00:31.000 -101.56056 -101.55995 -19.17848 -19.14597 -19.14416 -14.40642 -14.34651 -14.31529 -10.30327 -10.25538 -10.25281 -10.24866 -10.24365 -10.24192 -10.22936 -10.22425 -10.22194 -10.21936 -10.20155 -10.19446 -10.19420 -10.19219 -10.19083 -10.19032 -10.18984 -10.18389 -10.16020 -9.47551 -9.47452 -7.24003 -7.23897 -7.23045 -7.22986 -7.22944 -7.22911 -1.10868 -1.09391 -1.08675 -1.00960 -0.91464 -0.90541 -0.89977 -0.85514 -0.85431 -0.84162 -0.81525 -0.77358 -0.76961 -0.75559 -0.74579 -0.73000 -0.69477 -0.65818 -0.64010 -0.63784 -0.63119 -0.61710 -0.60969 -0.59822 -0.58867 -0.56146 -0.54825 -0.53625 -0.52288 -0.50506 -0.49982 -0.49698 -0.49530 -0.47283 -0.46525 -0.46165 -0.45695 -0.44806 -0.44343 -0.44092 -0.43900 -0.42773 -0.42674 -0.42426 -0.42188 -0.41327 -0.40346 -0.39843 -0.39127 -0.38873 -0.38555 -0.37664 -0.36927 -0.36540 -0.35536 -0.34724 -0.34370 -0.33804 -0.32823 -0.32380 -0.31924 -0.30674 -0.29740 -0.29350 -0.28252 -0.27741 -0.27014 -0.26649 -0.25764 -0.23932 -0.03969 -0.03320 -0.02413 -0.02071 -0.01031 0.00114 0.00304 0.00682 0.01152 0.01935 0.02023 0.02554 0.02725 0.03109 0.03445 0.03703 0.03990 0.04447 0.04690 0.04817 0.05346 0.05645 0.05905 0.06048 0.06473 0.07083 0.07320 0.07630 0.07837 0.08254 0.08339 0.08489 0.08802 0.09018 0.09586 0.09879 0.10220 0.10468 0.10580 0.10894 0.11185 0.11646 0.11761 0.12091 0.12363 0.12598 0.13027 0.13134 0.13227 0.13368 0.13688 0.13837 0.14311 0.14516 0.14693 0.15048 0.15104 0.15545 0.15755 0.16188 0.16602 0.16918 0.16939 0.17143 0.17712 0.17959 0.18059 0.18406 0.18695 0.18942 0.19212 0.19316 0.19536 0.19722 0.19929 0.20002 0.20448 0.20704 0.20837 0.21111 0.21154 0.21497 0.21711 0.21878 0.22143 0.22296 0.22576 0.22640 0.23002 0.23330 0.23393 0.23667 0.23980 0.24148 0.24339 0.24432 0.24773 0.25302 0.25412 0.25581 0.25934 0.26116 0.26160 0.26522 0.26650 0.26899 0.27284 0.27431 0.27779 0.28291 0.28370 0.28503 0.28938 0.29452 0.29560 0.29866 0.30049 0.30337 0.31027 0.31391 0.31465 0.31755 0.32422 0.32438 0.32700 0.33070 0.33317 0.33439 0.33975 0.34237 0.34427 0.34776 0.35646 0.35916 0.36412 0.37058 0.37243 0.37502 0.37746 0.38124 0.38389 0.39317 0.39464 0.40199 0.41322 0.41569 0.42479 0.43177 0.43357 0.43685 0.44031 0.44567 0.45404 0.45570 0.45770 0.46117 0.46425 0.47122 0.47211 0.48064 0.48848 0.49151 0.49844 0.50336 0.51151 0.51420 0.52287 0.53047 0.53928 0.54488 0.55190 0.55851 0.55956 0.56539 0.57527 0.58161 0.58268 0.58774 0.59537 0.60037 0.60335 0.60884 0.61419 0.61653 0.61976 0.62444 0.62699 0.63383 0.63830 0.64180 0.64781 0.65314 0.65873 0.66573 0.66967 0.67499 0.68151 0.68401 0.68600 0.69044 0.69665 0.69806 0.70009 0.70444 0.70868 0.71619 0.71926 0.72002 0.72463 0.72822 0.73250 0.73894 0.74172 0.74531 0.75198 0.75587 0.75989 0.76133 0.76478 0.76855 0.77718 0.78242 0.78937 0.80783 0.81057 0.81983 0.82358 0.83808 0.83891 0.84474 0.84679 0.85179 0.85427 0.85798 0.86370 0.86507 0.87202 0.88045 0.88335 0.88777 0.89143 0.89660 0.89932 0.90940 0.91416 0.92183 0.92336 0.93245 0.93392 0.94110 0.94285 0.95416 0.95978 0.96165 0.96887 0.97030 0.97706 0.97930 0.98388 0.98834 0.99709 1.00682 1.01930 1.02695 1.02847 1.03337 1.04349 1.05154 1.05645 1.06625 1.07143 1.07451 1.08145 1.08620 1.09220 1.10040 1.11076 1.11645 1.12462 1.12499 1.14175 1.14521 1.15914 1.17895 1.18558 1.19863 1.20521 1.20755 1.21840 1.23782 1.25031 1.26575 1.27397 1.28227 1.28821 1.29103 1.29807 1.30785 1.31726 1.32370 1.33135 1.33979 1.35412 1.36132 1.37064 1.37832 1.38730 1.40029 1.41293 1.41990 1.44282 1.45698 1.46032 1.47479 1.47924 1.48881 1.49345 1.50110 1.50986 1.52199 1.52771 1.53499 1.55044 1.55268 1.56551 1.56577 1.57446 1.57616 1.57927 1.59549 1.59639 1.60077 1.60739 1.61631 1.61934 1.62285 1.64632 1.65210 1.65518 1.66599 1.67200 1.67409 1.67834 1.68865 1.69294 1.71138 1.71226 1.72084 1.72128 1.72832 1.73404 1.73758 1.74438 1.75083 1.76204 1.76825 1.77109 1.77562 1.77816 1.79398 1.81408 1.82633 1.83046 1.83917 1.85812 1.87043 1.87944 1.88610 1.88946 1.89724 1.90486 1.91088 1.92139 1.92428 1.93642 1.93873 1.94213 1.94494 1.95527 1.95966 1.96770 1.97482 1.98186 1.99331 1.99850 2.01412 2.02298 2.03574 2.03867 2.05515 2.05824 2.05965 2.07843 2.08280 2.08441 2.09957 2.10906 2.11617 2.12006 2.14605 2.16021 2.18122 2.18888 2.19734 2.21339 2.22676 2.23987 2.25132 2.26851 2.27214 2.27822 2.28839 2.30169 2.31107 2.31918 2.32771 2.33706 2.34186 2.36775 2.36893 2.37982 2.39021 2.39972 2.40240 2.41598 2.43574 2.43868 2.44150 2.46698 2.48912 2.49411 2.51786 2.53077 2.53193 2.53881 2.54778 2.55438 2.57266 2.58619 2.59621 2.60612 2.61219 2.62829 2.63315 2.63991 2.64830 2.65498 2.66092 2.67097 2.67738 2.68112 2.69130 2.70086 2.70364 2.71634 2.72470 2.72665 2.73534 2.74856 2.76230 2.76662 2.77345 2.78043 2.79533 2.80028 2.80243 2.80751 2.81508 2.81827 2.83101 2.83529 2.83817 2.85592 2.86398 2.87436 2.88666 2.89354 2.90360 2.91453 2.92132 2.93284 2.93478 2.93752 2.95150 2.95941 2.97776 2.99032 2.99316 3.01150 3.01956 3.05313 3.06892 3.08134 3.09151 3.10678 3.11941 3.13127 3.13932 3.14591 3.15011 3.15717 3.16141 3.18970 3.20693 3.21357 3.22593 3.23187 3.25763 3.28684 3.31160 3.32612 3.36252 3.37979 3.42051 3.43575 3.44417 3.46186 3.50172 3.52545 3.54084 3.56281 3.57331 3.61549 3.64233 3.67341 3.67916 3.68485 3.75157 3.77345 3.80096 3.81247 3.82275 3.84566 3.85042 3.87380 3.90010 3.95754 3.98186 3.99911 4.01691 4.06439 4.08762 4.11051 4.11655 4.13380 4.14427 4.15073 4.17929 4.19037 4.23438 4.27342 4.32959 4.36584 4.46283 4.64579 4.81147 4.83055 4.84787 5.09540 5.14042 5.21514 5.26535 5.41980 5.43336 5.44662 5.50563 5.55624 5.76939 5.86689 9.77327 9.83118 23.52457 23.55423 23.75175 23.85015 23.87052 23.89871 23.90053 23.91223 23.94479 23.95546 23.95795 23.96482 23.98793 24.03740 24.04123 24.08358 24.09112 24.17236 24.17272 25.82811 25.93740 26.12224 26.37673 26.59275 26.75963 35.48817 35.54219 35.67821 49.96850 49.97922 50.00719 215.76456 215.83520 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 Cl Cl O O O N N N 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 0.435170 0.309256 -0.033947 0.035950 -0.026350 0.289723 -0.224350 -0.243153 -0.399450 0.369902 -0.899201 -0.268376 0.372032 -0.639342 -0.016669 -0.089087 0.489113 -0.674986 -0.963336 -0.100344 -0.014433 -0.509264 -0.188309 0.103772 -0.631864 -0.577961 0.864746 0.192709 0.232643 0.225089 0.190337 0.197712 0.169925 0.174354 0.168987 0.174410 0.206684 0.170042 0.202738 0.178212 0.176321 0.186720 0.192383 0.191491 -0.00000 -0.9240 5.7709 -1.6466 6.0719 -200.4711 -171.5460 -164.0326 16.0791 2.3181 6.9197 -21.7879 7.1373 14.6506 16.0791 2.3181 6.9197 -18.2290 29.8690 -2.9855 24.2079 144.1298 108.8818 1.4649 9.2476 5.0014 -23.3785 -22131.1287 -2423.0322 -913.5366 175.5102 311.9552 125.4238 -27.3601 2.5645 17.5734 -3613.3654 -3227.1885 -544.9221 54.8536 58.4864 58.3228 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES07 PAULAPLA 2021-07-15T00:00:00.000 0 Electronic spectrum difenoconazole_RS CONF74 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2044.9684265 RMSD=4.728e-09 PG=C01 [X(C19H17Cl2N3O3)] 0 0.1830942743 -0.006923131 2.1225792602 0 -7.7029889145 0.7745930564 0.7480436949 0 3.4591973473 -0.4056176648 -1.0909947674 0 3.0334822908 0.3280102423 1.0250516061 0 -2.4951308495 1.5783030093 -1.9340406882 0 3.6411835013 -2.4713914656 0.8701519839 0 3.9443883385 -2.4293497 2.1988994665 0 5.7284814292 -3.1343588286 1.0001494113 0 2.5084809625 -0.4658439999 -0.0436332827 0 4.3491315523 0.7119090778 -0.8422984984 0 2.3869292184 -1.9531561875 0.3528560719 0 4.373025564 0.7271902093 0.6762568585 0 1.1490839463 0.0880814047 -0.4820014332 0 5.6756352461 0.4561329823 -1.5181159867 0 0.0707916547 0.307401471 0.3842389061 0 0.9370788835 0.3756820382 -1.8355107356 0 -1.1549927057 0.7927828021 -0.0608472651 0 -0.2756960778 0.8551513529 -2.3109632473 0 -1.3220634488 1.0582631405 -1.4169410246 0 4.7193203217 -2.8792338879 0.1777125988 0 5.2004712895 -2.8367138909 2.2212097177 0 -3.6951022731 1.3636384099 -1.2546495479 0 -4.4377014917 2.4759270437 -0.8793036496 0 -4.1624663689 0.071173531 -1.0300781792 0 -5.6765788386 2.2984655629 -0.2652319768 0 -5.3947513616 -0.1115138566 -0.4099094695 0 -6.1363531436 1.0062891052 -0.0361945385 0 3.8764601763 1.6242615978 -1.2225501909 0 2.1144490065 -2.5213451364 -0.5362365923 0 1.6237491843 -2.0957407715 1.1123893399 0 5.0979768715 0.0083511394 1.0728415418 0 4.5543224939 1.7144066282 1.0995960063 0 5.5509784311 0.3951697145 -2.6014387166 0 6.362748609 1.2774504542 -1.2985104454 0 6.1143320577 -0.4769939294 -1.1560337432 0 1.7489955393 0.2113698052 -2.5304540213 0 -1.9609541312 0.9615604136 0.6396450367 0 -0.4191961407 1.067968373 -3.3628834392 0 4.7169798469 -2.9877707424 -0.8942494312 0 5.7498210766 -2.9326851976 3.1447006567 0 -4.0496479581 3.4694538073 -1.0658673529 0 -3.5681908348 -0.7816507821 -1.3340971633 0 -6.2663259407 3.1556703117 0.0328003845 0 -5.7723456639 -1.109557456 -0.2284561564 Gaussian 16 15-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C19H17Cl2N3O3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;6;7;8;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0Cl0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1831,-.0069,2.1226;-7.703,.7746,.748;3.4592,-.4056,-1.091;3.0335,.328,1.0251;-2.4951,1.5783,-1.934;3.6412,-2.4714,.8702;3.9444,-2.4293,2.1989;5.7285,-3.1344,1.0001;2.5085,-.4658,-.0436;4.3491,.7119,-.8423;2.3869,-1.9532,.3529;4.373,.7272,.6763;1.1491,.0881,-.482;5.6756,.4561,-1.5181;.0708,.3074,.3842;.9371,.3757,-1.8355;-1.155,.7928,-.0608;-.2757,.8552,-2.311;-1.3221,1.0583,-1.4169;4.7193,-2.8792,.1777;5.2005,-2.8367,2.2212;-3.6951,1.3636,-1.2547;-4.4377,2.4759,-.8793;-4.1625,.0712,-1.0301;-5.6766,2.2985,-.2652;-5.3948,-.1115,-.4099;-6.1364,1.0063,-.0362;3.8765,1.6243,-1.2226;2.1144,-2.5213,-.5362;1.6237,-2.0957,1.1124;5.098,.0084,1.0728;4.5543,1.7144,1.0996;5.551,.3952,-2.6014;6.3627,1.2774,-1.2985;6.1143,-.477,-1.156;1.749,.2114,-2.5305;-1.961,.9616,.6396;-.4192,1.068,-3.3629;4.717,-2.9878,-.8942;5.7498,-2.9327,3.1447;-4.0496,3.4695,-1.0659;-3.5682,-.7817,-1.3341;-6.2663,3.1557,.0328;-5.7723,-1.1096,-.2285; oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RS/water/CONF7 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point difenoconazole_RS CONF74 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 35 35 16 16 16 14 14 14 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 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 0 0 2 2 2 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 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1384 A 1222 A 1222 1787 1384 105 105 2684.9352089719 44 44 44 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 -0.0524773906 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.043036 0.000000 4.606394 11.374065 0.000000 3.072696 10.749325 2.279714 0.000000 5.112925 5.912809 6.332511 6.394140 0.000000 4.427252 11.800067 2.854231 2.868788 7.868791 0.000000 4.474518 12.166825 3.892853 3.132204 8.637701 1.363551 0.000000 6.464675 13.990992 4.119292 4.387669 9.922019 2.193909 2.262085 0.000000 3.210998 10.316955 1.415788 1.431055 5.726108 2.477951 3.308495 4.310320 0.000000 5.163631 12.156756 1.450069 2.316313 6.984731 3.683352 4.390923 4.482298 2.326578 0.000000 3.431710 10.459600 2.372623 2.464467 6.444813 1.452349 2.461771 3.602804 1.544045 3.518694 0.000000 4.492916 12.076321 2.289435 1.440617 7.396595 3.286961 3.530710 4.105329 2.327681 1.518820 3.351630 0.000000 2.779569 8.963454 2.439515 2.424816 4.196365 3.819657 4.619352 5.792389 1.531979 3.280134 2.529011 3.484799 0.000000 6.605838 13.572932 2.416122 3.669481 8.257946 4.291062 5.013924 4.385896 3.613171 1.510550 4.485621 2.566230 4.658182 0.000000 1.770096 7.796300 3.763775 3.031271 3.684233 4.550330 5.078144 6.650903 2.592935 4.469028 3.236603 4.332518 1.400424 5.920756 0.000000 4.047389 9.026885 2.743322 3.546829 3.638141 4.768503 5.760953 6.581709 2.527508 3.569541 3.509203 4.270628 1.399874 4.749856 2.383779 0.000000 2.682789 6.597794 4.877306 4.351840 2.433488 5.875789 6.441450 7.995647 3.873690 5.559909 4.500727 5.577330 2.445965 6.992456 1.391490 2.774917 0.000000 4.539819 8.032975 4.126414 4.728375 2.364510 6.043784 6.995421 7.932831 3.825893 4.854537 4.698095 5.527248 2.442027 6.017156 2.772039 1.388081 2.416625 0.000000 3.991031 6.744171 5.010952 5.046521 1.383445 6.505619 7.278273 8.551642 4.345336 5.710747 5.094846 6.076605 2.814593 7.024285 2.397517 2.396840 1.391899 1.391192 0.000000 5.710519 12.961076 3.052262 3.721082 8.739419 1.344688 2.210907 1.326611 3.280435 3.751502 2.515620 3.657152 4.689005 3.862000 5.639691 5.380790 6.931679 6.714859 7.385467 0.000000 5.761208 13.480024 4.462394 4.017725 9.796978 2.095279 1.320677 1.363222 4.242328 4.764723 3.491051 3.971518 5.681155 5.005115 6.290750 6.704699 7.666352 8.009923 8.423209 2.099808 0.000000 5.322079 4.518950 7.371638 7.179374 1.395559 8.546539 9.201933 10.682698 6.580122 8.081119 7.111702 8.320346 5.068547 9.418264 4.240701 4.771851 2.864122 3.614789 2.398105 9.531848 10.433398 0.000000 6.043807 4.025531 8.408872 8.003668 2.385745 9.633532 10.188057 11.762607 7.589586 8.962230 8.228644 9.116291 6.088664 10.332823 5.159995 5.849241 3.778759 4.690293 3.464971 10.660492 11.433797 1.389073 0.000000 5.369287 4.023906 7.636806 7.488071 2.422518 8.424516 9.077445 10.593777 6.764836 8.537746 6.993211 8.729064 5.339779 9.857719 4.469516 5.171732 3.241146 4.166806 3.031814 9.436620 10.329147 1.392597 2.425145 0.000000 6.734406 2.730431 9.563282 9.022898 3.664037 10.529071 10.999418 12.696148 8.642090 10.166860 9.136656 10.215178 7.177915 11.568780 6.117059 7.064230 4.770073 5.952958 4.671867 11.622370 12.282617 2.403976 1.394057 2.799706 0.000000 6.126728 2.730202 8.884975 8.560807 3.685954 9.426330 9.969843 11.612587 7.919646 9.788168 8.032933 9.863704 6.547275 11.140189 5.538802 6.508592 4.349155 5.545554 4.355373 10.502382 11.252033 2.403844 2.798415 1.391586 2.430712 0.000000 6.754430 1.767218 9.756058 9.255927 4.145783 10.417099 10.882123 12.609253 8.769287 10.520544 9.030837 10.537197 7.356592 11.917291 6.260500 7.325889 4.985995 6.288459 5.008647 11.532072 12.181467 2.751733 2.399184 2.399682 1.390529 1.392523 0.000000 5.243244 11.776622 2.076493 2.728112 6.411357 4.605337 5.304969 5.569097 2.762201 1.095626 4.183124 2.157958 3.216651 2.165390 4.335782 3.251866 5.230337 4.360800 5.232857 4.790889 5.789023 7.576115 8.364714 8.189839 9.624529 9.467242 10.101770 0.000000 4.137844 10.435261 2.567568 3.376547 6.325282 2.076377 3.292129 3.974607 2.150117 3.942260 1.089757 4.138151 2.782800 4.744630 3.609102 3.386308 4.679603 4.501464 5.039728 2.724548 4.150482 7.025674 8.247491 6.809163 9.165377 7.887416 8.987212 4.556508 0.000000 2.731141 9.765224 3.328707 2.805271 6.304324 2.066358 2.584021 4.235582 2.185338 4.373947 1.086124 3.964552 2.745263 5.463460 2.952452 3.907629 4.176297 4.902550 5.002306 3.327167 3.817259 6.772028 7.849087 6.539570 8.631436 7.450765 8.435699 4.936098 1.771974 0.000000 5.025759 12.827991 2.745752 2.089642 8.316332 2.883133 2.922526 3.206158 2.859522 2.173367 3.422816 1.095246 4.244720 2.692073 5.082932 5.089844 6.403141 6.406525 6.965504 3.046766 3.069796 9.196318 10.041363 9.496422 11.096221 10.597654 11.332961 3.061387 4.229649 4.061899 0.000000 4.808025 12.298314 3.239211 2.059273 7.675693 4.290381 4.330266 4.989896 3.200927 2.195008 4.325070 1.089349 4.091703 3.113360 4.753257 4.846802 5.898500 5.974890 6.426149 4.688137 4.731620 8.585949 9.238639 9.122397 10.338047 10.227251 10.774136 2.420741 5.154660 4.806833 1.790782 0.000000 7.161858 13.675915 2.701527 4.415170 8.159969 4.890443 5.796748 5.045841 4.067002 2.153911 4.924805 3.498728 4.895201 1.092174 6.241348 4.677082 7.182113 5.852016 7.005814 4.374592 5.816001 9.393710 10.347416 9.845058 11.624906 11.174459 11.981138 2.493193 4.957908 5.951494 3.722254 4.053562 0.000000 7.179248 14.222736 3.362498 4.169459 8.885744 5.115059 5.640985 5.014997 4.412388 2.140706 5.382469 2.856832 5.409583 1.093121 6.584935 5.526251 7.634340 6.728473 7.688849 4.707241 5.537659 10.058316 10.874824 10.597514 12.126646 11.872558 12.565608 2.511509 5.749779 6.296743 2.972132 3.035169 1.770597 0.000000 6.793368 14.003940 2.656890 3.859637 8.885516 3.768224 4.447013 3.443776 3.773556 2.151245 4.283612 2.799910 5.042551 1.092833 6.285865 5.290812 7.460218 6.628796 7.597701 3.081508 4.220094 9.981115 10.960918 10.292178 12.145875 11.539033 12.390862 3.070467 4.534599 5.285018 2.497283 3.510517 1.779672 1.777663 0.000000 4.914307 10.020268 2.318945 3.782213 4.498536 4.726701 5.844650 6.284534 2.686953 3.140241 3.661367 4.175476 2.138049 4.062418 3.364673 1.081274 3.856183 2.135886 3.374692 5.070387 6.616782 5.709081 6.791888 6.100505 8.039052 7.458826 8.308547 2.869317 3.402674 4.313786 4.923478 4.827654 3.807085 4.892947 4.628071 0.000000 2.781007 5.746100 5.851695 5.049190 2.699921 6.574362 6.985887 8.719744 4.741329 6.486576 5.242319 6.338420 3.419560 7.951659 2.149685 3.855936 1.081087 3.399633 2.155708 7.719530 8.259192 2.599478 3.276399 2.903002 4.051171 3.747535 4.229978 6.162982 5.488373 4.735048 7.136160 6.574737 8.200887 8.552208 8.396675 4.937210 0.000000 5.622139 8.368956 4.730208 5.632273 2.571291 6.850718 7.887048 8.630733 4.684154 5.405282 5.550518 6.276637 3.423326 6.397224 3.854799 2.156759 3.394196 1.082783 2.145217 7.383805 8.832287 3.906870 4.929392 4.521908 6.224921 5.904861 6.614873 4.831475 5.224219 5.848995 7.158047 6.713233 6.056025 7.092270 7.067113 2.475430 4.290521 0.000000 6.208287 13.080831 2.878930 4.184768 8.599113 2.130046 3.236712 2.152527 3.458487 3.718285 2.838104 4.047929 4.728710 3.628871 5.837787 5.146498 7.033293 6.457704 7.287911 1.077445 3.156369 9.477752 10.661164 9.392558 11.677586 10.523999 11.596707 4.699478 2.668125 3.793467 3.604352 5.110024 3.879992 4.589564 2.885329 4.660536 7.908530 6.994532 0.000000 6.371284 14.158601 5.438211 4.743790 10.682783 3.135716 2.099398 2.154119 5.172723 5.580427 4.479165 4.624226 6.591266 5.764673 7.097160 7.675304 8.475323 8.967655 9.313850 3.141307 1.078810 11.270282 12.216027 11.167157 13.021336 12.033111 12.919549 6.583929 5.189839 4.674958 3.656118 5.216046 6.643213 6.151670 4.965844 7.622274 8.994249 9.818893 4.169282 0.000000 6.337783 4.888706 8.449827 8.025668 2.597441 9.909122 10.457495 11.978755 7.716255 8.842711 8.535045 9.027538 6.229076 10.191455 5.392532 5.918718 4.068619 4.756843 3.657432 10.897116 11.667790 2.143782 1.082814 3.400341 2.158503 3.881097 3.388472 8.139562 8.611984 8.240366 10.011611 9.044210 10.197119 10.643167 10.903626 6.810609 3.682519 4.921747 10.889397 12.439689 0.000000 5.159550 4.884031 7.041639 7.097818 2.660972 7.725867 8.463795 9.869755 6.220207 8.071963 6.299341 8.329528 4.871877 9.328145 4.169042 4.678492 3.150164 3.804459 2.904692 8.681490 9.682610 2.150508 3.402161 1.083005 3.882639 2.153957 3.387733 7.824557 5.996292 5.887985 9.028838 8.839026 9.281719 10.142225 9.688951 5.539840 3.085069 4.177707 8.585132 10.559921 4.286682 0.000000 7.480922 2.871429 10.417845 9.770704 4.536349 11.424698 11.838206 13.578499 9.493073 10.928207 10.053923 10.931942 8.041357 12.341122 6.956666 7.944052 5.631850 6.831783 5.562967 12.534971 13.121937 3.388229 2.153567 3.882017 1.082324 3.410297 2.154412 10.334274 10.138525 9.539188 11.837850 10.968214 12.418062 12.837197 12.957248 8.915411 4.870175 7.076588 12.618807 13.825331 2.493831 4.964961 0.000000 6.496956 2.868965 9.298435 9.010022 4.568780 9.574762 10.101922 11.742160 8.307865 10.302371 8.223342 10.349913 7.028856 11.626301 6.043627 7.057261 4.996693 6.197586 5.090870 10.647619 11.374825 3.388910 3.880796 2.151380 3.409567 1.082402 2.155521 10.077770 8.018067 7.581071 11.004863 10.787890 11.666744 12.413836 11.939583 7.975877 4.423781 6.574379 10.676934 12.143406 4.963496 2.487622 4.301679 0.000000 C19H17Cl2N3O3 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 0 389.12759999999975 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;6;7;8;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0Cl0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2294,-1.6171,1.3541;-7.6942,-1.6157,-.0265;3.2962,1.2743,-.5044;2.8482,-.01,1.325;-2.9973,1.9607,-.3576;4.0774,-1.4517,-.8292;4.4469,-2.3984,.0799;6.2654,-1.5443,-.9597;2.4544,.2406,-.0277;3.9167,1.9252,.6331;2.7067,-.9833,-.9347;4.0335,.7608,1.6013;.9784,.6487,-.0712;5.2203,2.5541,.2009;-.0637,-.1015,.4877;.6193,1.8302,-.7306;-1.3945,.2966,.4065;-.6995,2.2509,-.8336;-1.705,1.4756,-.2651;5.1741,-.9494,-1.4234;5.762,-2.4158,-.0402;-4.0688,1.0713,-.2653;-5.0235,1.3032,.7167;-4.2083,.0305,-1.1799;-6.1456,.4792,.7909;-5.3224,-.8001,-1.1049;-6.2775,-.5634,-.1196;3.222,2.6758,1.026;2.5171,-.6875,-1.9662;2.0476,-1.8066,-.6751;4.9293,.1627,1.4025;4.0076,1.0601,2.6484;5.0441,3.3338,-.5434;5.7108,3.0103,1.0647;5.8857,1.7985,-.2241;1.401,2.4287,-1.1776;-2.1711,-.3024,.8613;-.9554,3.1669,-1.3512;5.1284,-.1833,-2.1797;6.3766,-3.083,.5437;-4.8892,2.1197,1.4151;-3.4532,-.1299,-1.9395;-6.8977,.6477,1.5507;-5.4458,-1.6133,-1.8085; 0.4277076 0.0642807 0.0597787 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= 1222 RedAO= T EigKep= 1.13D-06 NBF= 1222 NBsUse= 1217 1.00D-06 EigRej= 8.77D-07 NBFU= 1217 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= 1325 1325 1325 1325 1325 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.97332436358 -2045.05604625069 -0.082721887110 -2045.05598461240 0.000061638286 -2045.05658060118 -0.000595988783 -2045.05662910033 -0.000048499151 -2045.05663536276 -0.000006262429 -2045.05663589962 -0.000000536857 -2045.05663593796 -0.000000038340 -2045.05663594434 -0.000000006381 -2045.05663594511 -0.000000000769 -2045.05663594528 -0.000000000166 -2045.05663594511 0.000000000171 -2045.05663595 12 2.037753078224e+03 -1.017805266850e+04 3.410351633860e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2827289734 LenY= 2825372894 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. PT30097.600S 2021-07-15T14:31:57.000 -101.55840 -101.55787 -19.17751 -19.14450 -19.14303 -14.40463 -14.34485 -14.31378 -10.30019 -10.25289 -10.25039 -10.24641 -10.24136 -10.23931 -10.22707 -10.22200 -10.21932 -10.21696 -10.19914 -10.19253 -10.19231 -10.18992 -10.18882 -10.18843 -10.18785 -10.18189 -10.15858 -9.47341 -9.47256 -7.23721 -7.23630 -7.22874 -7.22817 -7.22786 -7.22753 -1.10402 -1.09032 -1.08224 -1.00598 -0.91128 -0.90212 -0.89664 -0.85190 -0.85143 -0.83893 -0.81239 -0.77128 -0.76736 -0.75327 -0.74352 -0.72756 -0.69263 -0.65569 -0.63745 -0.63578 -0.62867 -0.61484 -0.60753 -0.59610 -0.58652 -0.55917 -0.54603 -0.53399 -0.52080 -0.50294 -0.49810 -0.49485 -0.49317 -0.47099 -0.46297 -0.45997 -0.45516 -0.44627 -0.44168 -0.43892 -0.43739 -0.42622 -0.42535 -0.42293 -0.42043 -0.41173 -0.40210 -0.39694 -0.38939 -0.38743 -0.38425 -0.37583 -0.36748 -0.36405 -0.35413 -0.34583 -0.34258 -0.33724 -0.32737 -0.32287 -0.31821 -0.30564 -0.29631 -0.29252 -0.28133 -0.27682 -0.26889 -0.26562 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0.70565 0.71093 0.71473 0.71633 0.72214 0.72352 0.72707 0.72902 0.73385 0.73892 0.74069 0.74462 0.74727 0.75312 0.75539 0.75941 0.76170 0.76897 0.77154 0.77473 0.78417 0.78537 0.78694 0.79342 0.79659 0.80097 0.80745 0.80881 0.81250 0.81863 0.82086 0.82423 0.82882 0.83345 0.83420 0.84173 0.84340 0.85073 0.85999 0.86734 0.86815 0.87346 0.87489 0.87830 0.88380 0.88678 0.89662 0.90074 0.90432 0.90953 0.91486 0.92220 0.92906 0.93069 0.93130 0.94027 0.94325 0.95130 0.96185 0.96299 0.96709 0.97335 0.97904 0.98654 0.98928 0.99578 1.00020 1.00215 1.00349 1.01214 1.01954 1.02984 1.03133 1.03822 1.04338 1.05129 1.05313 1.05668 1.06571 1.06712 1.07269 1.07616 1.07787 1.08938 1.09358 1.09987 1.10435 1.10679 1.10928 1.11412 1.11887 1.11898 1.12477 1.13221 1.13567 1.14005 1.14226 1.14743 1.15000 1.15327 1.15745 1.16018 1.16569 1.16988 1.17235 1.17523 1.17819 1.18361 1.18633 1.18841 1.19136 1.19682 1.19979 1.20228 1.20560 1.20846 1.21066 1.21517 1.22137 1.22470 1.22995 1.23444 1.23875 1.24483 1.24657 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1.92225 1.92946 1.93700 1.94276 1.96216 1.96660 1.98160 1.98485 1.99020 1.99436 1.99864 2.00270 2.00544 2.01477 2.02311 2.03279 2.03611 2.04196 2.05434 2.06153 2.06615 2.07168 2.07300 2.08052 2.08708 2.09421 2.09688 2.09790 2.10407 2.11470 2.12384 2.12690 2.13054 2.14666 2.15295 2.16467 2.16747 2.17384 2.18224 2.18334 2.18914 2.19847 2.20015 2.20754 2.21567 2.21975 2.22706 2.23226 2.24829 2.25351 2.25522 2.26927 2.27855 2.28993 2.29746 2.31396 2.31969 2.32929 2.34207 2.34960 2.35283 2.36227 2.36849 2.37213 2.38106 2.38862 2.39366 2.39701 2.40119 2.41302 2.41826 2.42194 2.43684 2.44398 2.45310 2.46671 2.47096 2.47856 2.49751 2.50536 2.51592 2.52147 2.53018 2.54581 2.55088 2.56013 2.56652 2.57437 2.58667 2.59496 2.61843 2.62145 2.64351 2.64440 2.65714 2.66182 2.67463 2.69925 2.70450 2.71333 2.72581 2.72993 2.74093 2.75362 2.77049 2.78009 2.78765 2.79425 2.79992 2.80449 2.80884 2.81331 2.82525 2.82779 2.82949 2.83910 2.84643 2.85144 2.85495 2.86026 2.86869 2.87204 2.87697 2.88297 2.88611 2.89246 2.89883 2.90168 2.90469 2.91225 2.91959 2.92343 2.93642 2.94128 2.94880 2.95549 2.95842 2.96458 2.96964 2.97020 2.97267 2.98519 2.99386 2.99523 2.99883 3.00977 3.02273 3.02866 3.03890 3.04043 3.04876 3.05708 3.05806 3.06707 3.06908 3.08220 3.09729 3.10067 3.10852 3.11472 3.13091 3.13712 3.14249 3.15177 3.16621 3.16715 3.17082 3.17517 3.18360 3.19763 3.19959 3.20398 3.20989 3.21426 3.22172 3.22801 3.23611 3.24325 3.24568 3.24972 3.25423 3.26258 3.26846 3.27146 3.27900 3.28484 3.28799 3.29798 3.30442 3.30765 3.32534 3.32869 3.33192 3.34243 3.34355 3.34902 3.35131 3.35825 3.36746 3.37434 3.38688 3.39163 3.39482 3.40007 3.40503 3.41481 3.41526 3.41954 3.42895 3.43253 3.43939 3.44876 3.46081 3.46638 3.47524 3.48387 3.49276 3.50684 3.51035 3.51802 3.52010 3.52729 3.54073 3.54302 3.55998 3.56639 3.57819 3.57908 3.60214 3.60637 3.61070 3.61632 3.62035 3.62321 3.63818 3.64720 3.65663 3.66601 3.68308 3.68353 3.68848 3.69109 3.70662 3.70832 3.71775 3.72429 3.73644 3.74205 3.74719 3.76778 3.77643 3.78559 3.79804 3.80296 3.81352 3.83107 3.83942 3.85158 3.85707 3.87395 3.88626 3.88765 3.90060 3.90437 3.92057 3.92853 3.93260 3.94224 3.95758 3.95871 3.96962 3.97764 3.99553 4.00800 4.02187 4.02731 4.02919 4.04259 4.05137 4.05872 4.07286 4.09268 4.10315 4.11303 4.11784 4.13110 4.15083 4.16710 4.17121 4.17641 4.18206 4.18701 4.19452 4.20548 4.21624 4.22989 4.23557 4.23972 4.25510 4.25762 4.26099 4.26928 4.28473 4.29613 4.30021 4.30786 4.31348 4.31925 4.33206 4.33394 4.34439 4.34613 4.35402 4.35565 4.37118 4.37580 4.38213 4.38261 4.39618 4.40421 4.41069 4.41298 4.43300 4.43914 4.44633 4.45806 4.47126 4.47584 4.48271 4.48526 4.49036 4.49967 4.50489 4.50974 4.52227 4.53190 4.54268 4.54758 4.54813 4.56620 4.56758 4.57529 4.58255 4.58714 4.59762 4.61292 4.62192 4.62590 4.64129 4.65725 4.66774 4.67208 4.68274 4.70479 4.71230 4.72919 4.75665 4.76273 4.77154 4.77856 4.79195 4.80419 4.81227 4.84075 4.86301 4.88214 4.90024 4.91120 4.93722 4.94853 4.95433 4.96345 4.97027 4.99572 5.01234 5.03168 5.06298 5.10206 5.11819 5.12376 5.12644 5.15302 5.18507 5.22865 5.23156 5.23288 5.26353 5.26992 5.28050 5.28460 5.29555 5.31358 5.32082 5.33717 5.37715 5.38554 5.40894 5.42820 5.43338 5.44819 5.45740 5.48266 5.50269 5.52037 5.52881 5.54107 5.56548 5.57165 5.59576 5.59997 5.61589 5.66003 5.68383 5.71745 5.72719 5.77019 5.77996 5.79593 5.80299 5.80902 5.81802 5.82651 5.82858 5.84828 5.86885 5.88057 5.89373 5.89588 5.92048 5.93761 5.95127 5.95368 5.96446 5.97835 6.00032 6.04373 6.08003 6.08733 6.13815 6.17253 6.18795 6.19712 6.23797 6.24418 6.41892 6.45003 6.46843 6.50400 6.57453 6.61919 6.64610 6.67333 6.70622 6.75057 6.81351 7.08094 7.10724 7.11683 7.13127 7.14699 7.16657 7.18397 7.19290 7.19758 7.20714 7.22682 7.25780 7.25869 7.27893 7.28261 7.28634 7.29311 7.29900 7.32303 7.33505 7.33626 7.34878 7.36423 7.36989 7.38035 7.38085 7.41983 7.42130 7.42518 7.43815 7.44753 7.45593 7.46168 7.46714 7.48879 7.50660 7.51905 7.54091 7.55550 7.57652 7.57903 7.60850 7.61861 7.62921 7.64149 7.64267 7.68133 7.68925 7.73314 7.77503 7.80982 7.83212 7.84766 7.85270 7.86244 7.86671 7.87649 7.88875 7.89135 7.92561 7.93215 7.95101 7.96334 7.97782 7.98890 7.99648 8.01754 8.03225 8.06135 8.10506 8.13041 8.13753 8.16370 8.18929 8.19890 8.26520 8.28064 8.28250 8.30859 8.32072 8.33895 8.41069 8.41559 8.43908 8.46130 8.46571 8.53721 8.57102 8.62510 8.69014 8.72583 8.77701 8.89770 9.36623 9.38111 10.01926 10.08458 10.19160 10.44641 10.49924 10.53568 10.55593 10.58213 10.66839 10.70812 10.78946 10.90809 10.98141 11.08680 11.28528 11.48875 12.29047 14.46148 14.49111 14.51031 14.53086 14.56242 14.61071 14.62150 14.62953 14.67190 14.91750 14.96297 15.03280 15.05073 15.10073 15.29010 23.88477 24.11191 24.33809 24.41021 24.45964 24.50566 24.59793 24.92916 24.94467 24.96877 24.98640 24.99465 25.14960 25.34477 25.37867 25.40102 25.42004 25.78512 25.80361 26.03020 26.20870 27.06509 27.19367 28.08094 28.41768 36.18278 36.22322 36.32388 50.28653 50.36251 50.38141 216.02964 216.10895 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 Cl Cl O O O N N N 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 -0.539863 -0.326885 -0.718051 -0.706035 -0.802276 -0.207803 -0.706579 -0.943347 1.029812 0.136695 -0.255974 -0.006664 0.394067 -0.501569 0.229603 0.091458 -0.401816 -0.243400 0.401732 0.351958 0.507285 0.539732 -0.312107 0.136938 -0.685471 -0.833993 1.314925 0.157385 0.192592 0.198346 0.177981 0.163603 0.157602 0.164624 0.185730 0.183644 0.184993 0.162249 0.242689 0.200207 0.170118 0.173188 0.170402 0.172274 -0.00000 -0.9589 5.7949 -1.6719 6.1070 -200.7279 -171.0682 -163.5761 15.2130 2.1573 6.6645 -22.2705 7.3892 14.8813 15.2130 2.1573 6.6645 -16.1727 29.8940 -3.0052 22.7491 144.5966 104.9909 1.5574 8.9138 4.6549 -23.1061 -22116.7103 -2420.0600 -912.5531 149.2532 305.0030 118.7580 -26.7729 1.4368 16.6403 -3609.5806 -3221.6372 -545.1014 49.4434 57.5233 56.5958 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES07 PAULAPLA 2021-07-15T00:00:00.000 0 Single Point difenoconazole_RSCONF74 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2045.0566359 RMSD=4.824e-09 Dipole=-0.0157314,0.9522319,-2.2058694 Quadrupole=-10.1847495,8.4069931,1.7777564,13.9435735,-8.1990647,4.2416064 PG=C01 [X(C19H17Cl2N3O3)] 0 0.1830942743 -0.006923131 2.1225792602 0 -7.7029889145 0.7745930564 0.7480436949 0 3.4591973473 -0.4056176648 -1.0909947674 0 3.0334822908 0.3280102423 1.0250516061 0 -2.4951308495 1.5783030093 -1.9340406882 0 3.6411835013 -2.4713914656 0.8701519839 0 3.9443883385 -2.4293497 2.1988994665 0 5.7284814292 -3.1343588286 1.0001494113 0 2.5084809625 -0.4658439999 -0.0436332827 0 4.3491315523 0.7119090778 -0.8422984984 0 2.3869292184 -1.9531561875 0.3528560719 0 4.373025564 0.7271902093 0.6762568585 0 1.1490839463 0.0880814047 -0.4820014332 0 5.6756352461 0.4561329823 -1.5181159867 0 0.0707916547 0.307401471 0.3842389061 0 0.9370788835 0.3756820382 -1.8355107356 0 -1.1549927057 0.7927828021 -0.0608472651 0 -0.2756960778 0.8551513529 -2.3109632473 0 -1.3220634488 1.0582631405 -1.4169410246 0 4.7193203217 -2.8792338879 0.1777125988 0 5.2004712895 -2.8367138909 2.2212097177 0 -3.6951022731 1.3636384099 -1.2546495479 0 -4.4377014917 2.4759270437 -0.8793036496 0 -4.1624663689 0.071173531 -1.0300781792 0 -5.6765788386 2.2984655629 -0.2652319768 0 -5.3947513616 -0.1115138566 -0.4099094695 0 -6.1363531436 1.0062891052 -0.0361945385 0 3.8764601763 1.6242615978 -1.2225501909 0 2.1144490065 -2.5213451364 -0.5362365923 0 1.6237491843 -2.0957407715 1.1123893399 0 5.0979768715 0.0083511394 1.0728415418 0 4.5543224939 1.7144066282 1.0995960063 0 5.5509784311 0.3951697145 -2.6014387166 0 6.362748609 1.2774504542 -1.2985104454 0 6.1143320577 -0.4769939294 -1.1560337432 0 1.7489955393 0.2113698052 -2.5304540213 0 -1.9609541312 0.9615604136 0.6396450367 0 -0.4191961407 1.067968373 -3.3628834392 0 4.7169798469 -2.9877707424 -0.8942494312 0 5.7498210766 -2.9326851976 3.1447006567 0 -4.0496479581 3.4694538073 -1.0658673529 0 -3.5681908348 -0.7816507821 -1.3340971633 0 -6.2663259407 3.1556703117 0.0328003845 0 -5.7723456639 -1.109557456 -0.2284561564