Gaussian 16 GINC-CIBELES19 APULGAR Optimization Cyhalothrin CONF283 water EM64L-G16RevC.01 9-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 50 50 116 116 804 (5D, 7F) 6-311+G(d,p) 144 144 C1[X(C23H19ClF3NO3)] C1[X(C23H19ClF3NO3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 430.6992095999997 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;28;29;30;31;1;2;3;4;8;5;6;7;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.8621,.6995,1.053;4.8192,-2.6465,1.2461;4.6542,-1.0617,2.6919;5.5376,-.674,.7751;-1.7244,-1.2956,.1577;-2.1291,-3.428,-.3463;-2.1656,3.7202,-.1481;-4.5331,-1.398,-1.7627;.7263,-1.933,-1.7215;1.0847,-1.5049,-.3189;.093,-2.6258,-.5351;-.0658,-.9605,-2.5592;1.6945,-2.7575,-2.5327;2.3921,-1.8351,.2517;-1.3481,-2.5144,-.2376;3.2171,-.9802,.8437;-3.1051,-1.0626,.4051;4.5581,-1.3483,1.39;-3.2283,.3645,.8732;-3.8877,-1.2718,-.8191;-2.6735,1.3725,.0923;-3.8494,.6552,2.0759;-2.7098,2.6799,.5485;-3.9087,1.9771,2.5024;-3.3342,2.9888,1.754;-1.2471,3.4381,-1.1391;-1.5623,3.7802,-2.4427;-.0287,2.8509,-.8235;-.6387,3.5304,-3.4501;.8798,2.5976,-1.8397;.5779,2.9331,-3.1541;.6729,-.5458,-.0276;.4583,-3.6319,-.3608;-.7242,-1.4926,-3.2472;-.6717,-.2734,-1.972;.6176,-.3572,-3.1582;2.437,-2.115,-3.0078;2.2226,-3.5035,-1.9407;1.1599,-3.2874,-3.3222;2.7182,-2.8651,.1743;-3.4882,-1.7483,1.1662;-2.2128,1.1301,-.8576;-4.2747,-.1371,2.6779;-4.3919,2.2182,3.4396;-3.3638,4.0143,2.0993;-2.5172,4.2374,-2.6687;.2039,2.588,.2011;-.8797,3.7972,-4.4706;1.8288,2.1343,-1.6028;1.2905,2.7315,-3.9426; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6500826/Gau-58879.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6500826/" chk=opt-b3lyp-pople.chk #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 Cyhalothrin CONF283 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 45 46 47 48 49 50 35 19 19 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 2 3 4 5 5 6 7 7 8 9 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 16 17 17 17 19 19 21 21 22 22 23 24 24 25 26 26 27 27 28 28 29 29 30 30 31 16 18 18 18 15 17 15 23 26 20 10 11 12 13 11 14 32 15 33 34 35 36 37 38 39 16 40 18 19 20 41 21 22 23 42 24 43 25 25 44 45 27 28 29 46 30 47 31 48 31 49 50 1.7296 1.3319 1.3365 1.3388 1.3354 1.4219 1.2068 1.3651 1.3803 1.1502 1.5096 1.5128 1.5083 1.5083 1.5122 1.4642 1.0836 1.4757 1.0844 1.0909 1.0882 1.0908 1.0909 1.089 1.0908 1.3273 1.0832 1.4941 1.507 1.4679 1.0938 1.3906 1.3845 1.3851 1.0832 1.3903 1.0821 1.3923 1.3833 1.0816 1.0825 1.3842 1.3889 1.3894 1.0825 1.3864 1.0831 1.3873 1.0819 1.3898 1.0822 1.0817 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 15 23 10 10 11 11 12 9 9 11 11 14 9 9 10 10 15 9 9 9 34 34 35 9 9 9 37 37 38 10 10 16 5 5 6 1 1 14 5 5 5 19 19 20 2 2 2 3 3 4 17 17 21 19 19 23 19 19 24 7 7 21 22 22 25 23 23 24 7 7 27 26 26 29 26 26 30 27 27 31 28 28 31 29 29 30 5 7 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 17 26 12 13 12 13 13 14 32 14 32 32 15 33 15 33 33 34 35 36 35 36 36 37 38 39 38 39 39 16 40 40 6 11 11 14 18 18 19 20 41 20 41 41 3 4 16 4 16 16 21 22 22 23 42 42 24 43 43 21 25 25 25 44 44 24 45 45 27 28 28 29 46 46 30 47 47 31 48 48 31 49 49 30 50 50 118.343 118.4156 117.2463 120.1508 120.7315 116.1103 113.0085 120.6726 114.2384 118.302 116.4425 115.7295 122.1618 114.2026 123.7549 116.3516 111.5016 110.6561 113.5713 109.4288 108.1932 107.548 107.2172 110.4379 113.1681 109.8924 108.0684 107.7215 107.3584 125.7015 117.0907 117.2044 122.351 113.8155 123.8312 123.4978 112.2853 124.2136 106.7759 110.4389 111.002 110.5157 110.4227 107.7126 107.4686 107.3325 112.1198 106.6645 111.5864 111.3824 118.6463 120.3541 120.9747 119.2594 119.9919 120.7471 119.0286 120.389 120.5804 122.7337 116.8431 120.4172 120.776 119.788 119.4248 119.5008 119.9069 120.592 118.3003 120.4704 121.2161 119.1496 120.1232 120.7271 119.0518 120.391 120.5555 120.3751 119.4402 120.1821 120.4452 119.4958 120.0589 119.7571 120.1624 120.0803 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A87 A88 8 8 20 20 17 17 9 9 -1 -2 182.1092 estimate D2E/DX2|estimate D2E/DX2 178.3885 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 17 17 15 15 15 26 26 23 23 12 12 13 13 12 12 13 13 10 10 10 11 11 11 13 13 13 10 10 10 11 11 11 12 12 12 14 14 32 32 9 9 11 11 32 32 9 9 10 10 33 33 10 10 40 40 1 1 1 14 14 14 5 5 20 20 41 41 17 17 22 22 17 17 21 21 19 19 42 42 19 19 43 43 7 7 21 21 22 22 44 44 7 7 28 28 7 7 27 27 26 26 46 46 26 26 47 47 27 27 48 48 28 28 49 49 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 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 11 11 11 11 11 11 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 15 15 17 17 17 23 23 26 26 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 31 31 31 31 6 11 19 20 41 21 25 27 28 14 32 14 32 15 33 15 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 15 33 15 33 16 40 16 40 16 40 5 6 5 6 5 6 1 18 1 18 2 3 4 2 3 4 21 22 21 22 21 22 23 42 23 42 24 43 24 43 7 25 7 25 25 44 25 44 24 45 24 45 23 45 23 45 29 46 29 46 30 47 30 47 31 48 31 48 31 49 31 49 30 50 30 50 29 50 29 50 -2.5797 176.8928 178.2208 -61.5818 57.8151 -17.8785 163.0048 117.0862 -64.2184 -141.3532 3.7885 2.5044 147.646 7.4143 146.643 -135.5043 3.7244 -148.0807 -26.1747 93.5828 -78.4032 43.5027 163.2602 65.5666 -172.5275 -52.77 -82.9589 38.3393 158.3366 -151.955 -30.6568 89.3405 62.3135 -176.3883 -56.3909 138.3491 -7.0382 -6.5839 -151.9712 129.7761 -49.539 -160.0541 20.6308 -14.8772 165.8077 -68.5838 110.8798 4.3889 -176.1475 151.2225 -29.314 0.6119 -178.672 179.9263 0.6424 179.0094 58.3929 -60.6922 -1.636 -122.2525 118.6624 53.0821 -125.1204 -67.0659 114.7316 173.8583 -4.3441 -176.2241 3.3168 1.9667 -178.4923 177.8921 -1.6066 -0.268 -179.7667 178.7774 -2.1365 -0.76 178.3261 -1.2868 179.9402 178.2109 -0.562 179.7579 -0.4277 0.6195 -179.5661 1.1147 -178.6983 179.8921 0.079 178.6335 -1.299 -0.0517 -179.9842 -179.0999 1.3782 -0.443 -179.9649 0.6598 -179.9224 -179.4081 0.0097 0.3358 -179.6015 179.8569 -0.0804 -0.7661 179.4111 179.8204 -0.0024 0.2621 -179.9149 -179.801 0.022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 835 A 804 A 1285 835 3281.6759707606 50 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 804 RedAO= T EigKep= 1.17D-06 NBF= 804 NBsUse= 801 1.00D-06 EigRej= 7.41D-07 NBFU= 801 Berny optimization. local minimum Step number 29 out of a maximum of 265 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00072 0.00125 0.00402 0.00652 0.00747 0.00779 0.00807 0.01721 0.01839 0.01933 0.01989 0.02028 0.02144 0.02184 0.02211 0.02226 0.02235 0.02240 0.02243 0.02245 0.02248 0.02254 0.02254 0.02261 0.02267 0.02273 0.02278 0.02285 0.02305 0.02460 0.02467 0.03064 0.03233 0.03580 0.03861 0.04604 0.05292 0.05568 0.05626 0.05935 0.05974 0.06613 0.07144 0.07913 0.09685 0.10221 0.10587 0.11008 0.11100 0.11487 0.12769 0.15477 0.15807 0.15827 0.15935 0.15963 0.15994 0.15999 0.16000 0.16002 0.16006 0.16014 0.16026 0.16040 0.16058 0.16089 0.16257 0.16810 0.17555 0.18835 0.19223 0.21027 0.21987 0.22017 0.22292 0.22475 0.23407 0.23437 0.23537 0.23993 0.24312 0.24827 0.24957 0.25023 0.25283 0.25347 0.25974 0.26942 0.27590 0.28028 0.29101 0.30954 0.31335 0.31746 0.32062 0.33002 0.33812 0.34439 0.34704 0.34714 0.34718 0.34738 0.34874 0.35202 0.35451 0.35489 0.35654 0.35677 0.35693 0.35717 0.35734 0.35768 0.35775 0.35800 0.35833 0.35868 0.36152 0.36391 0.37302 0.40460 0.41713 0.43274 0.43333 0.43542 0.46762 0.47493 0.47557 0.47666 0.47835 0.47905 0.48239 0.48897 0.50274 0.50449 0.55431 0.57202 0.58325 0.59257 0.61443 0.66316 0.77646 1.01420 1.34227 1.42854 -2.56758349e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 D1 D2 D3 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1.86558 1.95911 1.84987 1.95913 1.95705 2.06232 2.11205 2.10846 2.08324 2.09900 2.10054 2.07715 2.10022 2.10577 2.12747 2.04883 2.10667 2.10866 2.09016 2.08409 2.08100 2.08518 2.11693 2.06241 2.10067 2.11965 2.07669 2.08673 2.11974 2.07821 2.08839 2.11644 2.10040 2.08518 2.09755 2.09947 2.08653 2.09719 2.09186 2.09641 2.09491 3.16366 3.11602 -0.09025 3.03750 3.05849 -1.12388 0.95225 -0.42242 2.74173 2.12192 -1.05180 -2.47919 0.10816 0.03767 2.62503 0.06999 2.54573 -2.41214 0.06360 -2.63885 -0.52341 1.57277 -1.41538 0.70006 2.79624 1.08359 -3.08415 -0.98797 -1.43511 0.68189 2.77969 -2.64921 -0.53222 1.56558 1.10475 -3.06144 -0.96364 2.36004 -0.15505 -0.11377 -2.62885 2.65767 -0.48338 -2.38676 0.75538 0.07762 -3.06343 -1.07209 2.05535 0.17362 -2.98213 2.71815 -0.43759 0.02588 -3.12404 -3.11625 0.01701 3.13591 1.03339 -1.04682 0.00180 -2.10072 2.10225 0.81838 -2.29517 -1.26570 1.90393 2.91073 -0.20282 -3.07218 0.03901 0.04144 -3.13056 3.10992 -0.02180 -0.00289 -3.13461 3.11378 -0.05112 0.00261 3.12091 -0.02671 3.14065 3.10497 -0.01085 3.14141 -0.01349 0.02210 -3.13280 0.01728 -3.11075 3.13319 0.00516 3.10895 -0.03925 -0.00014 3.13484 -3.11826 0.04132 -0.00988 -3.13348 0.00924 3.13975 -3.12562 0.00490 0.01088 -3.12890 3.13418 -0.00560 -0.00821 3.12905 -3.13865 -0.00139 -0.00199 -3.13925 3.13779 0.00052 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000005 0.000843 0.000227 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.237319e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 2 3 4 5 5 6 7 7 8 9 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 16 17 17 17 19 19 21 21 22 22 23 24 24 25 26 26 27 27 28 28 29 29 30 30 31 16 18 18 18 15 17 15 23 26 20 10 11 12 13 11 14 32 15 33 34 35 36 37 38 39 16 40 18 19 20 41 21 22 23 42 24 43 25 25 44 45 27 28 29 46 30 47 31 48 31 49 50 1.757 1.3476 1.358 1.3586 1.3514 1.4456 1.2166 1.3872 1.4006 1.1541 1.5174 1.53 1.5167 1.5165 1.5362 1.4633 1.0816 1.4768 1.0827 1.0941 1.0881 1.0931 1.0942 1.0907 1.0936 1.3337 1.0841 1.5 1.5154 1.4729 1.0921 1.3951 1.3923 1.3887 1.0807 1.3975 1.0835 1.3956 1.3919 1.0836 1.0833 1.3891 1.3936 1.3964 1.0833 1.3925 1.0829 1.3944 1.084 1.3965 1.0837 1.0837 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 15 23 10 10 11 11 12 9 9 11 11 14 9 9 10 10 15 9 9 9 34 34 35 9 9 9 37 37 38 10 10 16 5 5 6 1 1 14 5 5 5 19 19 20 2 2 2 3 3 4 17 17 21 19 19 23 19 19 24 7 7 21 22 22 25 23 23 24 7 7 27 26 26 29 26 26 30 27 27 31 28 28 31 29 29 30 5 7 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 17 26 12 13 12 13 13 14 32 14 32 32 15 33 15 33 33 34 35 36 35 36 36 37 38 39 38 39 39 16 40 40 6 11 11 14 18 18 19 20 41 20 41 41 3 4 16 4 16 16 21 22 22 23 42 42 24 43 43 21 25 25 25 44 44 24 45 45 27 28 28 29 46 46 30 47 47 31 48 48 31 49 49 30 50 50 119.1958 117.7425 117.1112 120.3613 120.3608 115.8997 113.1198 122.486 114.2458 118.5013 114.2261 115.6868 122.4734 114.956 121.4831 117.2578 112.0217 110.0337 112.731 109.3552 108.4564 108.179 107.9638 109.8979 112.9775 109.4904 108.4705 108.0313 107.8346 126.0013 117.7206 116.2781 122.6678 112.7255 124.6015 124.0403 112.7394 123.2188 106.1672 109.7887 110.135 111.2593 111.362 108.1285 106.9159 106.8894 112.2481 105.9895 112.2511 112.1303 118.1626 121.0121 120.8056 119.361 120.264 120.3519 119.0122 120.3335 120.6519 121.8937 117.3898 120.7037 120.8171 119.7573 119.4093 119.232 119.4723 121.2912 118.1657 120.361 121.4469 118.9862 119.561 121.4517 119.0724 119.6566 121.2628 120.344 119.4723 120.1807 120.291 119.5499 120.159 119.8549 120.1155 120.0291 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A87 8 20 17 9 -1 181.2648 -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 17 17 15 15 15 26 26 23 23 12 12 13 13 12 12 13 13 10 10 10 11 11 11 13 13 13 10 10 10 11 11 11 12 12 12 14 14 32 32 9 9 11 11 32 32 9 9 10 10 33 33 10 10 40 40 1 1 1 14 14 14 5 5 20 20 41 41 17 17 22 22 17 17 21 21 19 19 42 42 19 19 43 43 7 7 21 21 22 22 44 44 7 7 28 28 7 7 27 27 26 26 46 46 26 26 47 47 27 27 48 48 28 28 49 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 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 11 11 11 11 11 11 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 15 15 17 17 17 23 23 26 26 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 31 31 31 6 11 19 20 41 21 25 27 28 14 32 14 32 15 33 15 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 15 33 15 33 16 40 16 40 16 40 5 6 5 6 5 6 1 18 1 18 2 3 4 2 3 4 21 22 21 22 21 22 23 42 23 42 24 43 24 43 7 25 7 25 25 44 25 44 24 45 24 45 23 45 23 45 29 46 29 46 30 47 30 47 31 48 31 48 31 49 31 49 30 50 30 50 29 50 29 -5.1758 174.0273 175.2438 -64.3905 54.5642 -24.2064 157.0895 121.5752 -60.2649 -142.0554 6.193 2.1526 150.401 4.0084 145.8583 -138.2058 3.644 -151.1847 -29.979 90.1259 -81.0865 40.1192 160.224 62.0935 -176.7008 -56.5959 -82.2289 39.0657 159.2616 -151.7931 -30.4984 89.6974 63.2962 -175.4091 -55.2133 135.2224 -8.8847 -6.5154 -150.6225 152.2774 -27.6912 -136.7488 43.2826 4.4476 -175.521 -61.4387 117.7462 9.9341 -170.8809 155.7271 -25.0879 1.4827 -178.9986 -178.5482 0.9704 179.6815 59.2153 -59.9728 0.114 -120.3523 120.4597 46.8958 -131.4998 -72.512 109.0924 166.7793 -11.6164 -176.028 2.2283 2.3711 -179.3726 178.1869 -1.2475 -0.1663 -179.6007 178.414 -2.9242 0.1593 178.8211 -1.528 179.9473 177.9046 -0.62 179.9842 -0.7777 1.2638 -179.4981 0.9891 -178.2347 179.5188 0.295 178.1321 -2.2466 -0.0068 179.6145 -178.6657 2.3639 -0.5672 -179.5377 0.529 179.8944 -179.0848 0.2805 0.6234 -179.2739 179.5767 -0.3205 -0.4716 179.2801 -179.8324 -0.0808 -0.1126 -179.8644 179.784 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0605690742 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 0 0 0 0 0 0 430.6992095999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;8;5;6;7;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.8621,.6995,1.053;4.8192,-2.6465,1.2461;4.6542,-1.0617,2.6919;5.5376,-.674,.7751;-1.7244,-1.2956,.1577;-2.1291,-3.428,-.3463;-2.1656,3.7202,-.1481;-4.5331,-1.398,-1.7627;.7263,-1.933,-1.7215;1.0847,-1.5049,-.3189;.093,-2.6258,-.5351;-.0658,-.9605,-2.5592;1.6944,-2.7575,-2.5327;2.3921,-1.8351,.2517;-1.3481,-2.5144,-.2376;3.2171,-.9802,.8437;-3.1051,-1.0626,.4051;4.5581,-1.3484,1.39;-3.2283,.3645,.8732;-3.8877,-1.2718,-.8191;-2.6735,1.3725,.0923;-3.8494,.6552,2.0759;-2.7098,2.6799,.5485;-3.9087,1.9771,2.5024;-3.3342,2.9888,1.754;-1.2471,3.4381,-1.1391;-1.5623,3.7802,-2.4427;-.0287,2.8509,-.8235;-.6387,3.5304,-3.4501;.8798,2.5975,-1.8397;.5779,2.9331,-3.1541;.6729,-.5458,-.0276;.4583,-3.6319,-.3608;-.7242,-1.4926,-3.2472;-.6717,-.2734,-1.972;.6176,-.3572,-3.1582;2.437,-2.115,-3.0078;2.2226,-3.5035,-1.9407;1.1599,-3.2874,-3.3222;2.7182,-2.8651,.1743;-3.4882,-1.7483,1.1662;-2.2129,1.1301,-.8576;-4.2747,-.1371,2.6779;-4.3919,2.2182,3.4396;-3.3638,4.0143,2.0993;-2.5172,4.2374,-2.6687;.2039,2.588,.2011;-.8797,3.7972,-4.4706;1.8288,2.1343,-1.6028;1.2905,2.7315,-3.9426; 0.000000 3.881112 0.000000 2.999889 2.151484 0.000000 3.020199 2.151474 2.145856 0.000000 5.081228 6.769646 6.867552 7.314677 0.000000 6.626229 7.171141 7.800162 8.223174 2.228133 0.000000 5.987111 9.553303 8.800099 8.916293 5.044437 7.150957 0.000000 8.186426 9.903369 10.215785 10.410752 3.403968 3.450498 5.865799 0.000000 4.380604 5.105612 5.972016 5.564774 3.153349 3.504225 6.541952 5.286722 0.000000 3.146538 4.206982 4.690644 4.659974 2.856959 3.745374 6.155890 5.801375 1.509631 0.000000 4.609536 5.050683 5.802032 5.930383 2.356387 2.370056 6.747061 4.941233 1.512777 1.512171 0.000000 4.937183 6.417574 7.061250 6.526643 3.200723 3.904183 5.668422 4.558840 1.508259 2.576558 2.625885 0.000000 5.115780 4.904610 6.239479 5.481983 4.589523 4.455286 7.908632 6.420574 1.508343 2.615626 2.563596 2.515624 0.000000 2.699440 2.745493 3.416002 3.393520 4.152809 4.830812 7.196771 7.225502 2.584224 1.464234 2.555427 3.835002 3.015045 0.000000 5.451693 6.344575 6.835130 7.198963 1.335427 1.206827 6.288594 3.703604 2.615887 2.635184 1.475701 3.073827 3.818786 3.832755 0.000000 1.729577 2.346266 2.342584 2.341619 4.998867 5.999115 7.214657 8.187388 3.700240 2.484720 3.790590 4.728287 4.108102 1.327264 4.935941 0.000000 6.255649 8.124682 8.089251 8.659351 1.421916 2.666851 4.905436 2.617414 4.467637 4.274876 3.681841 4.246736 5.876990 5.553375 2.368159 6.337948 0.000000 2.680228 1.331926 1.336472 1.338786 6.402453 7.215150 8.559451 9.622474 4.970508 3.874179 5.027389 6.093154 5.057024 2.494786 6.236308 1.494082 7.731529 0.000000 6.102307 8.600412 8.214321 8.827733 2.351552 4.132598 3.665049 3.428862 5.258339 4.849538 4.685826 4.851644 6.751344 6.067425 3.613542 6.584260 1.506983 7.989301 0.000000 7.276739 9.053394 9.237639 9.577815 2.373662 2.822233 5.323097 1.150187 4.747681 5.002926 4.214284 4.210925 6.025283 6.395302 2.886491 7.302571 1.467886 8.730233 2.444626 0.000000 5.658508 8.580392 8.147227 8.489729 2.832669 4.851118 2.413929 3.817768 5.076896 4.751047 4.902447 4.390139 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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;28;29;30;31;1;2;3;4;8;5;6;7;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1625,-1.2059,-1.6133;5.4909,.4614,-.3489;4.9474,-.1724,-2.3559;5.0771,-1.6333,-.7573;-1.1053,1.8983,-.3397;-.6969,4.0901,-.0075;-3.0489,-2.6914,-.2253;-3.9327,3.0764,1.1608;1.0349,1.5972,1.8885;1.4218,1.0325,.5342;.9495,2.4898,.6487;-.2272,1.0527,2.5294;2.1039,1.967,2.8986;2.8125,.7768,.1576;-.3386,2.9304,.0761;3.2325,-.141,-.7143;-2.4492,2.1602,-.8036;4.6798,-.3648,-1.0385;-2.9891,.8352,-1.3025;-3.2653,2.6866,.3037;-2.8153,-.2915,-.4983;-3.6117,.7359,-2.5439;-3.2258,-1.5326,-.9671;-4.0602,-.514,-2.9792;-3.8624,-1.6525,-2.2032;-2.0275,-2.7025,.733;-2.3715,-2.9534,2.0552;-.7017,-2.5047,.3517;-1.3621,-3.0075,3.0186;.2954,-2.549,1.3227;-.0313,-2.8013,2.6568;.6893,.3608,.1074;1.7057,3.2624,.5891;-.6793,1.8136,3.1726;-.9676,.7361,1.7975;.0251,.1883,3.1492;2.4292,1.0738,3.4404;2.9786,2.4319,2.442;1.6909,2.6721,3.6254;3.5808,1.3827,.6241;-2.4331,2.9082,-1.5992;-2.3399,-.2027,.4681;-3.737,1.6147,-3.165;-4.5471,-.605,-3.9429;-4.1816,-2.6294,-2.5457;-3.4126,-3.0963,2.3186;-.4669,-2.3037,-.6861;-1.6219,-3.2011,4.053;1.3276,-2.3845,1.0367;.7479,-2.8326,3.4094; 0.1690469 0.0980254 0.0868041 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= 832 832 832 832 832 MxSgAt= 50 MxSgA2= 50. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 804 RedAO= T EigKep= 1.10D-06 NBF= 804 NBsUse= 801 1.00D-06 EigRej= 7.61D-07 NBFU= 801 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= 833 833 833 833 833 MxSgAt= 50 MxSgA2= 50. 1 5.95837781e-01 -5.44777640e-01 -2.40339542e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 17 9 9 9 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003950504 0.014179425 0.001090141 0.003198319 -0.014609257 -0.001366306 0.002917031 0.002872866 0.017725486 0.013830047 0.007737439 -0.007004437 0.010482529 0.009024402 0.001414495 -0.010496620 -0.014216991 -0.001312774 -0.003285243 0.012310655 0.002472968 -0.004956777 -0.000760520 -0.007638387 0.000512757 0.000369402 -0.007576585 0.004610370 0.006822259 0.006007454 -0.004362579 -0.007353236 0.003487127 -0.002620621 0.004208982 -0.001842983 0.003034729 -0.003350185 -0.002013554 -0.002349275 -0.004535322 -0.001403323 0.012699235 0.000184439 -0.000671352 -0.000242218 -0.004059559 -0.000731024 -0.011619408 0.001234221 0.002652301 -0.012748937 0.000126033 -0.006589222 0.000180596 -0.000937357 0.000027586 0.001388500 0.000105785 0.003851869 0.001542705 -0.001578344 -0.005753891 -0.002358621 -0.003618333 0.003645256 -0.002742296 -0.005121523 0.005208200 -0.002371733 0.001096714 0.004548640 -0.001078845 0.004540908 0.002049564 0.004957257 -0.001916345 -0.006028575 -0.003931972 0.002813376 -0.001895033 0.002646128 -0.000634891 0.004563536 -0.001008316 0.000915548 -0.004979265 0.004676815 -0.002476355 0.001042822 0.003664454 -0.000753177 -0.003292579 -0.000913852 -0.001132989 -0.000157607 -0.001238802 0.000166517 0.000172950 -0.001248770 -0.001919546 -0.001145344 -0.001067434 -0.000290380 0.002233275 0.001475182 0.000932831 -0.000766977 0.001317813 0.001867216 -0.000723651 0.000496837 -0.000577448 0.001083556 -0.001616028 -0.000517084 -0.001648077 0.001466865 -0.000272761 0.000323884 0.001715738 -0.000672038 -0.001071980 0.000260240 0.000100570 0.001138915 -0.000305376 -0.000966396 0.000481478 -0.000624344 0.000335120 0.001313385 0.000762166 0.001048419 -0.000919913 -0.001042921 -0.000060412 0.001209677 -0.001286898 -0.000000140 0.000763681 -0.000356299 0.000387489 -0.001441943 0.001030885 -0.000716020 0.000531555 0.000957496 -0.000334003 -0.001065019 0.017725486 0.004583086 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1928.49155794507 -1928.49156618370 -0.000008238628 -1928.49156618069 0.000000003003 -1928.49156628110 -0.000000100407 -1928.49156628602 -0.000000004917 -1928.49156628668 -0.000000000665 -1928.49156628698 -0.000000000293 -1928.49156628686 0.000000000115 -1928.49156628675 0.000000000107 -1928.49156629 9 1.921689114725e+03 -1.115781489693e+04 3.991955983055e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414167521 LenY= 1413469461 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) PT281773.300S Wed Oct 9 22:58:15 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Cl F F F O O O N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.418035 -0.153001 -0.088434 -0.088320 0.165805 -0.316549 -0.009767 -0.370706 0.232021 0.142921 -0.691232 -0.629193 -0.460536 -0.693155 0.148217 -0.723847 0.388317 0.952219 0.776547 -0.333511 1.008895 -0.337304 -1.115427 -0.254724 -0.650214 -0.514974 -0.105675 0.050620 -0.087558 0.166972 -0.315754 0.233549 0.210018 0.172629 0.159623 0.173084 0.165475 0.153101 0.173293 0.203901 0.253453 0.229758 0.161227 0.172136 0.168403 0.167419 0.180218 0.168082 0.181389 0.162558 -0.00000 -101.57357 -24.73115 -24.72491 -24.72479 -19.19407 -19.17309 -19.13494 -14.33623 -10.44914 -10.32812 -10.29260 -10.25811 -10.24965 -10.24148 -10.23610 -10.21434 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0.85030 0.85697 0.86329 0.86399 0.86851 0.87679 0.88121 0.89212 0.89671 0.90190 0.90714 0.91379 0.91996 0.92618 0.92907 0.93587 0.93984 0.94605 0.95038 0.95722 0.95776 0.96491 0.96893 0.97256 0.97874 0.98690 0.98754 0.99762 1.00194 1.01154 1.01406 1.02255 1.02904 1.03739 1.04747 1.05567 1.05878 1.06572 1.06825 1.07534 1.07795 1.08289 1.09551 1.10176 1.10791 1.11556 1.12196 1.13340 1.14284 1.14434 1.16085 1.16291 1.16674 1.17765 1.17963 1.18548 1.19788 1.20635 1.22030 1.22825 1.24698 1.25562 1.26062 1.27674 1.28966 1.29283 1.30482 1.31674 1.32454 1.33062 1.33425 1.35411 1.35842 1.36623 1.38404 1.39111 1.39322 1.39917 1.40296 1.41093 1.41559 1.43024 1.43210 1.43572 1.44858 1.45340 1.45483 1.46312 1.47722 1.48249 1.48688 1.49122 1.49391 1.50002 1.51490 1.51819 1.52769 1.53166 1.53727 1.54269 1.54493 1.54699 1.54912 1.55202 1.55767 1.56273 1.56784 1.57346 1.57834 1.58223 1.59326 1.60383 1.61049 1.61332 1.61928 1.62564 1.63111 1.64154 1.65166 1.65523 1.65850 1.66541 1.67211 1.68060 1.68358 1.68868 1.69231 1.69692 1.70414 1.71532 1.72001 1.72441 1.73392 1.73959 1.74200 1.75529 1.75695 1.76609 1.76807 1.77810 1.78503 1.79445 1.79775 1.81360 1.81738 1.82507 1.83188 1.83719 1.84431 1.85229 1.85683 1.86239 1.86999 1.88556 1.88800 1.89488 1.91360 1.91771 1.92532 1.92657 1.92951 1.93152 1.94412 1.94644 1.96127 1.96514 1.96615 1.97334 1.98456 1.99026 1.99906 1.99958 2.00288 2.01179 2.02060 2.03035 2.03393 2.04115 2.04346 2.04722 2.05384 2.05885 2.07502 2.08401 2.08950 2.09189 2.10029 2.10506 2.10957 2.11220 2.11533 2.13244 2.13852 2.15968 2.17019 2.18933 2.21112 2.21488 2.22046 2.23516 2.24135 2.25298 2.25919 2.27277 2.28659 2.31096 2.32722 2.33922 2.34397 2.34647 2.35948 2.38378 2.39892 2.40491 2.42062 2.42324 2.42620 2.45332 2.46792 2.47948 2.48796 2.49649 2.50568 2.50778 2.52092 2.53646 2.54752 2.55262 2.57894 2.58256 2.58852 2.60567 2.61462 2.63146 2.64192 2.65384 2.65948 2.67311 2.68024 2.68896 2.70011 2.70472 2.71450 2.72215 2.73444 2.74008 2.74182 2.74929 2.75648 2.76514 2.77125 2.77402 2.77538 2.78284 2.78793 2.79157 2.80386 2.80614 2.80930 2.81777 2.82691 2.83359 2.83726 2.84808 2.85243 2.86223 2.87123 2.88058 2.88683 2.89049 2.89624 2.89795 2.90434 2.91310 2.92629 2.93304 2.94503 2.94991 2.96384 2.96676 2.97350 2.98621 2.99041 2.99953 3.01013 3.02468 3.03089 3.05408 3.05512 3.07386 3.07996 3.09995 3.10733 3.11124 3.11921 3.14428 3.15090 3.16095 3.17525 3.17645 3.19086 3.20315 3.22405 3.23606 3.25146 3.26117 3.28681 3.29608 3.33436 3.34573 3.36303 3.38163 3.38438 3.39956 3.41637 3.44699 3.45547 3.52795 3.53392 3.54800 3.56247 3.58332 3.59278 3.62843 3.65625 3.66580 3.67419 3.69903 3.70879 3.71716 3.73197 3.73336 3.73796 3.75485 3.75736 3.76847 3.78757 3.81273 3.83659 3.85514 3.86601 3.89479 3.89623 3.91435 3.91809 3.98983 3.99805 4.00785 4.02265 4.02454 4.03869 4.09183 4.10157 4.12846 4.14339 4.15176 4.15529 4.16028 4.17949 4.18162 4.18425 4.23767 4.24457 4.32066 4.36173 4.53661 4.56174 4.65341 4.69287 4.84228 4.85255 4.89317 4.92357 5.09988 5.12937 5.15361 5.23371 5.42921 5.44276 5.65280 5.86559 5.87803 6.30296 6.34452 6.36598 6.36811 6.37509 6.40361 6.45872 6.70579 6.75320 9.85516 23.47564 23.60073 23.62990 23.64565 23.78106 23.80551 23.86385 23.89179 23.94471 23.95707 23.96753 23.98370 23.99509 24.02395 24.02921 24.07100 24.07953 24.09347 24.09974 24.18089 24.19552 24.19659 24.34474 26.02074 26.31743 26.72791 35.86924 49.93319 49.98415 50.00969 66.73781 66.75114 66.80812 215.86389 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Cl F F F O O O N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.382762 -0.149985 -0.090660 -0.091152 0.125370 -0.322026 -0.018152 -0.348241 -0.201728 0.486312 -0.546723 -0.490171 -0.413694 -0.553557 0.034075 -0.907412 0.379287 1.076592 0.673083 -0.411845 0.894612 -0.397768 -0.867518 -0.232762 -0.625189 -0.522108 -0.232835 0.121297 -0.044460 0.138629 -0.335510 0.214961 0.212607 0.173823 0.137250 0.178447 0.172714 0.158395 0.176542 0.200894 0.255330 0.225567 0.163028 0.175304 0.171069 0.169659 0.180132 0.170048 0.191715 0.163994 -0.00000 6.18640904e-01 -6.31305496e-01 2.60280839e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5724 -1.6046 0.6616 2.3420 -211.1511 -216.3424 -170.0140 22.4028 30.2115 -11.3895 -11.9819 -17.1732 29.1551 22.4028 30.2115 -11.3895 82.8693 -89.5314 -14.3443 105.6520 -22.7169 -40.1663 -14.6107 -18.3862 -35.4561 46.8518 -10202.5285 -5661.5991 -3027.9049 385.9543 375.5912 213.9767 -56.8897 92.7866 -78.8332 -2535.1770 -1969.1113 -1246.3730 -160.1005 123.8094 78.7261 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1928.4915663 4.19E-9 7.565E-6 -15.762006,-2.3163783,18.0783842,-15.7739662,-25.8884363,-0.6418868 C01 [X(C23H19Cl1F3N1O3)] 0.8064734 0.3852426 -0.2240491 0.000005935 -0.000000361 0.000005144 0.000000704 0.000001864 0.000003415 0.000002841 -0.000003875 0.000023273 -0.000007756 -0.000012963 0.000002173 -0.000001882 -0.000006304 -0.000000936 -0.000009225 -0.000013828 0.000007296 -0.000002696 -0.000006583 0.000020869 -0.000006779 0.000001722 -0.000006855 -0.000019241 0.000012079 0.000014181 -0.000006269 -0.000010469 -0.000006944 0.000018835 -0.000000013 -0.000006530 0.000004442 -0.000000816 -0.000009014 0.000005387 -0.000009312 -0.000008271 0.000017889 0.000000866 -0.000002401 -0.000002109 0.000024641 -0.000006594 -0.000027056 0.000005846 -0.000002675 0.000001583 0.000007845 0.000005359 0.000021843 0.000007444 -0.000037510 -0.000001549 -0.000000232 0.000009078 0.000004805 -0.000006684 0.000005987 0.000006007 -0.000000918 0.000001004 0.000001197 -0.000006188 -0.000004064 0.000009515 0.000007914 -0.000017043 0.000003571 0.000008432 -0.000000488 -0.000004395 -0.000001459 0.000008931 0.000001690 -0.000000930 -0.000011450 0.000002321 0.000000204 -0.000002780 0.000000436 0.000001339 0.000002296 -0.000004984 0.000002122 0.000000377 0.000003995 -0.000001867 -0.000002487 0.000002938 -0.000003438 0.000003284 0.000002319 -0.000000489 -0.000000048 -0.000004784 -0.000001886 0.000000105 -0.000000349 -0.000000247 -0.000000171 0.000001783 -0.000001709 0.000000597 -0.000000551 0.000003552 0.000003367 -0.000002271 0.000001719 0.000000660 -0.000002135 -0.000002201 0.000001547 -0.000003662 0.000000375 0.000000419 -0.000001293 -0.000001531 0.000000878 -0.000000194 0.000000643 0.000002184 -0.000006225 0.000002305 0.000001968 0.000001947 0.000000602 0.000001908 0.000001606 0.000000837 0.000001551 0.000001591 0.000001249 0.000000494 -0.000001784 0.000000038 0.000001623 -0.000002338 -0.000000650 -0.000003297 -0.000001509 -0.000000181 0.000000419 -0.000003841 0.000000750 0.000000037 -0.000000307 0.000000746 -0.000000866 430.6992095999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;8;5;6;7;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2605,.6442,1.6255;4.9572,-2.0663,.7104;4.5011,-1.1786,2.6415;5.2118,.0708,1.0165;-1.7306,-1.3242,.1649;-2.0272,-3.5471,-.0628;-2.077,3.6311,-.2604;-4.6685,-1.6236,-1.5417;.55,-1.849,-1.8745;.9977,-1.3605,-.5094;.0906,-2.5953,-.6204;-.4185,-.9682,-2.6404;1.5139,-2.5973,-2.7749;2.3649,-1.5401,-.0199;-1.3091,-2.5689,-.15;2.9931,-.7558,.8571;-3.1174,-1.1172,.5166;4.4074,-.9867,1.3004;-3.2366,.3371,.9253;-3.9759,-1.4185,-.6416;-2.6502,1.3016,.1054;-3.8833,.7005,2.1035;-2.672,2.6335,.498;-3.9356,2.051,2.4592;-3.325,3.0206,1.6691;-1.0391,3.2612,-1.125;-1.1858,3.5326,-2.4794;.1204,2.6734,-.6227;-.1449,3.2069,-3.3514;1.147,2.3419,-1.5031;1.0181,2.6084,-2.8679;.4916,-.4671,-.1694;.5509,-3.5638,-.4708;-1.0432,-1.5808,-3.2972;-1.069,-.3909,-1.9865;.1438,-.2663,-3.2617;2.1487,-1.8869,-3.3131;2.156,-3.2898,-2.2291;.9502,-3.1744,-3.5133;2.929,-2.385,-.3983;-3.4018,-1.7844,1.3331;-2.1592,1.0108,-.8123;-4.3305,-.0555,2.7378;-4.4367,2.3474,3.3731;-3.3366,4.0662,1.9522;-2.1029,3.9845,-2.8376;.2009,2.4678,.4374;-.2517,3.4137,-4.4101;2.0472,1.8738,-1.1225;1.8188,2.3466,-3.5496; Gaussian 16 GINC-CIBELES19 APULGAR Optimization Cyhalothrin CONF283 water EM64L-G16RevC.01 144 C1[X(C23H19ClF3NO3)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 430.6992095999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;8;5;6;7;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2605,.6442,1.6255;4.9572,-2.0663,.7104;4.5011,-1.1786,2.6415;5.2118,.0708,1.0165;-1.7306,-1.3242,.1649;-2.0272,-3.5471,-.0628;-2.077,3.6311,-.2604;-4.6685,-1.6236,-1.5417;.55,-1.849,-1.8745;.9977,-1.3605,-.5094;.0906,-2.5953,-.6204;-.4185,-.9682,-2.6404;1.5139,-2.5973,-2.7749;2.3649,-1.5401,-.0199;-1.3091,-2.5689,-.15;2.9931,-.7558,.8571;-3.1174,-1.1172,.5166;4.4074,-.9867,1.3004;-3.2366,.3371,.9253;-3.9759,-1.4185,-.6416;-2.6502,1.3016,.1054;-3.8833,.7005,2.1035;-2.672,2.6335,.498;-3.9356,2.051,2.4592;-3.325,3.0206,1.6691;-1.0391,3.2612,-1.125;-1.1858,3.5326,-2.4794;.1204,2.6734,-.6227;-.1449,3.2069,-3.3514;1.147,2.3419,-1.5031;1.0181,2.6084,-2.8679;.4916,-.4671,-.1694;.5509,-3.5638,-.4708;-1.0432,-1.5808,-3.2972;-1.069,-.3909,-1.9865;.1438,-.2663,-3.2617;2.1487,-1.8869,-3.3131;2.156,-3.2898,-2.2291;.9502,-3.1744,-3.5133;2.929,-2.385,-.3983;-3.4018,-1.7844,1.3331;-2.1592,1.0108,-.8123;-4.3305,-.0555,2.7378;-4.4367,2.3474,3.3731;-3.3366,4.0662,1.9522;-2.1029,3.9845,-2.8376;.2009,2.4678,.4374;-.2517,3.4137,-4.4101;2.0472,1.8738,-1.1225;1.8188,2.3466,-3.5496; Optimization Cyhalothrin CONF283 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 45 46 47 48 49 50 35 19 19 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 2 3 4 5 5 6 7 7 8 9 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 16 17 17 17 19 19 21 21 22 22 23 24 24 25 26 26 27 27 28 28 29 29 30 30 31 16 18 18 18 15 17 15 23 26 20 10 11 12 13 11 14 32 15 33 34 35 36 37 38 39 16 40 18 19 20 41 21 22 23 42 24 43 25 25 44 45 27 28 29 46 30 47 31 48 31 49 50 1.757 1.3476 1.358 1.3586 1.3514 1.4456 1.2166 1.3872 1.4006 1.1541 1.5174 1.53 1.5167 1.5165 1.5362 1.4633 1.0816 1.4768 1.0827 1.0941 1.0881 1.0931 1.0942 1.0907 1.0936 1.3337 1.0841 1.5 1.5154 1.4729 1.0921 1.3951 1.3923 1.3887 1.0807 1.3975 1.0835 1.3956 1.3919 1.0836 1.0833 1.3891 1.3936 1.3964 1.0833 1.3925 1.0829 1.3944 1.084 1.3965 1.0837 1.0837 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 15 23 10 10 11 11 12 9 9 11 11 14 9 9 10 10 15 9 9 9 34 34 35 9 9 9 37 37 38 10 10 16 5 5 6 1 1 14 5 5 5 19 19 20 2 2 2 3 3 4 17 17 21 19 19 23 19 19 24 7 7 21 22 22 25 23 23 24 7 7 27 26 26 29 26 26 30 27 27 31 28 28 31 29 29 30 5 7 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 17 26 12 13 12 13 13 14 32 14 32 32 15 33 15 33 33 34 35 36 35 36 36 37 38 39 38 39 39 16 40 40 6 11 11 14 18 18 19 20 41 20 41 41 3 4 16 4 16 16 21 22 22 23 42 42 24 43 43 21 25 25 25 44 44 24 45 45 27 28 28 29 46 46 30 47 47 31 48 48 31 49 49 30 50 50 119.1958 117.7425 117.1112 120.3613 120.3608 115.8997 113.1198 122.486 114.2458 118.5013 114.2261 115.6868 122.4734 114.956 121.4831 117.2578 112.0217 110.0337 112.731 109.3552 108.4564 108.179 107.9638 109.8979 112.9775 109.4904 108.4705 108.0313 107.8346 126.0013 117.7206 116.2781 122.6678 112.7255 124.6015 124.0403 112.7394 123.2188 106.1672 109.7887 110.135 111.2593 111.362 108.1285 106.9159 106.8894 112.2481 105.9895 112.2511 112.1303 118.1626 121.0121 120.8056 119.361 120.264 120.3519 119.0122 120.3335 120.6519 121.8937 117.3898 120.7037 120.8171 119.7573 119.4093 119.232 119.4723 121.2912 118.1657 120.361 121.4469 118.9862 119.561 121.4517 119.0724 119.6566 121.2628 120.344 119.4723 120.1807 120.291 119.5499 120.159 119.8549 120.1155 120.0291 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A87 A88 8 8 20 20 17 17 9 9 -1 -2 181.2648 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.5388 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 17 17 15 15 15 26 26 23 23 12 12 13 13 12 12 13 13 10 10 10 11 11 11 13 13 13 10 10 10 11 11 11 12 12 12 14 14 32 32 9 9 11 11 32 32 9 9 10 10 33 33 10 10 40 40 1 1 1 14 14 14 5 5 20 20 41 41 17 17 22 22 17 17 21 21 19 19 42 42 19 19 43 43 7 7 21 21 22 22 44 44 7 7 28 28 7 7 27 27 26 26 46 46 26 26 47 47 27 27 48 48 28 28 49 49 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 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 11 11 11 11 11 11 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 15 15 17 17 17 23 23 26 26 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 31 31 31 31 6 11 19 20 41 21 25 27 28 14 32 14 32 15 33 15 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 15 33 15 33 16 40 16 40 16 40 5 6 5 6 5 6 1 18 1 18 2 3 4 2 3 4 21 22 21 22 21 22 23 42 23 42 24 43 24 43 7 25 7 25 25 44 25 44 24 45 24 45 23 45 23 45 29 46 29 46 30 47 30 47 31 48 31 48 31 49 31 49 30 50 30 50 29 50 29 50 -5.1758 174.0273 175.2438 -64.3905 54.5642 -24.2064 157.0895 121.5752 -60.2649 -142.0554 6.193 2.1526 150.401 4.0084 145.8583 -138.2058 3.644 -151.1847 -29.979 90.1259 -81.0865 40.1192 160.224 62.0935 -176.7008 -56.5959 -82.2289 39.0657 159.2616 -151.7931 -30.4984 89.6974 63.2962 -175.4091 -55.2133 135.2224 -8.8847 -6.5154 -150.6225 152.2774 -27.6912 -136.7488 43.2826 4.4476 -175.521 -61.4387 117.7462 9.9341 -170.8809 155.7271 -25.0879 1.4827 -178.9986 -178.5482 0.9704 179.6815 59.2153 -59.9728 0.114 -120.3523 120.4597 46.8958 -131.4998 -72.512 109.0924 166.7793 -11.6164 -176.028 2.2283 2.3711 -179.3726 178.1869 -1.2475 -0.1663 -179.6007 178.414 -2.9242 0.1593 178.8211 -1.528 179.9473 177.9046 -0.62 179.9842 -0.7777 1.2638 -179.4981 0.9891 -178.2347 179.5188 0.295 178.1321 -2.2466 -0.0068 179.6145 -178.6657 2.3639 -0.5672 -179.5377 0.529 179.8944 -179.0848 0.2805 0.6234 -179.2739 179.5767 -0.3205 -0.4716 179.2801 -179.8324 -0.0808 -0.1126 -179.8644 179.784 0.0322 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00048 0.00098 0.00137 0.00185 0.00207 0.00339 0.00534 0.01272 0.01486 0.01578 0.01669 0.01734 0.01743 0.01760 0.01789 0.01830 0.01843 0.01917 0.01992 0.02020 0.02131 0.02214 0.02262 0.02349 0.02459 0.02509 0.02586 0.02634 0.02702 0.02878 0.02887 0.02957 0.02981 0.02997 0.03567 0.03811 0.04314 0.04394 0.04538 0.04631 0.05765 0.06132 0.06238 0.06464 0.07327 0.07666 0.09402 0.09640 0.10560 0.10650 0.10752 0.11024 0.11209 0.11367 0.11586 0.11858 0.11918 0.12103 0.12107 0.12198 0.12329 0.12374 0.12485 0.12929 0.13422 0.13621 0.14414 0.14792 0.15242 0.15829 0.15878 0.17365 0.17632 0.18078 0.18189 0.18894 0.19022 0.19325 0.19418 0.19562 0.19910 0.20681 0.20984 0.21932 0.22365 0.22828 0.23451 0.23590 0.24578 0.24840 0.25793 0.26116 0.27849 0.28730 0.29114 0.29618 0.30023 0.30329 0.31717 0.31926 0.32572 0.33061 0.33154 0.33446 0.33558 0.33717 0.33836 0.34334 0.34420 0.34742 0.35040 0.35590 0.35623 0.35684 0.35722 0.35851 0.35893 0.35957 0.35986 0.36054 0.36064 0.36104 0.36393 0.36717 0.38216 0.39365 0.40364 0.41528 0.42037 0.43419 0.44134 0.45939 0.46300 0.46553 0.47080 0.50045 0.50299 0.50984 0.51141 0.56368 0.62257 0.79697 0.94870 1.20743 Angle between quadratic step and forces= 79.44 degrees. 1 2 0.00048550 0.00000022 0.00000011 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 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 3.32029 2.54659 2.56628 2.56739 2.55369 2.73182 2.29909 2.62146 2.64675 2.18090 2.86749 2.89132 2.86612 2.86586 2.90301 2.76523 2.04398 2.79084 2.04602 2.06751 2.05621 2.06575 2.06769 2.06121 2.06662 2.52042 2.04857 2.83465 2.86360 2.78330 2.06375 2.63630 2.63098 2.62434 2.04219 2.64086 2.04745 2.63724 2.63029 2.04765 2.04718 2.62493 2.63351 2.63887 2.04721 2.63140 2.04633 2.63512 2.04837 2.63895 2.04784 2.04793 2.08036 2.05499 2.04398 2.10070 2.10069 2.02283 1.97431 2.13778 1.99396 2.06824 1.99362 2.01912 2.13756 2.00636 2.12028 2.04653 1.95515 1.92045 1.96753 1.90861 1.89292 1.88808 1.88432 1.91808 1.97183 1.91097 1.89317 1.88550 1.88207 2.19914 2.05461 2.02944 2.14096 1.96743 2.17471 2.16491 1.96767 2.15057 1.85297 1.91617 1.92222 1.94184 1.94363 1.88720 1.86603 1.86557 1.95910 1.84986 1.95915 1.95704 2.06233 2.11206 2.10846 2.08324 2.09900 2.10054 2.07715 2.10022 2.10577 2.12745 2.04884 2.10668 2.10866 2.09016 2.08409 2.08099 2.08518 2.11693 2.06238 2.10070 2.11965 2.07670 2.08673 2.11973 2.07820 2.08840 2.11644 2.10040 2.08519 2.09755 2.09947 2.08654 2.09717 2.09186 2.09641 2.09490 3.16367 3.11609 -0.09033 3.03735 3.05858 -1.12383 0.95233 -0.42248 2.74173 2.12189 -1.05182 -2.47934 0.10809 0.03757 2.62499 0.06996 2.54571 -2.41215 0.06360 -2.63867 -0.52323 1.57299 -1.41523 0.70021 2.79644 1.08374 -3.08401 -0.98779 -1.43517 0.68183 2.77964 -2.64929 -0.53230 1.56552 1.10473 -3.06147 -0.96365 2.36008 -0.15507 -0.11371 -2.62886 2.65774 -0.48330 -2.38672 0.75542 0.07763 -3.06342 -1.07231 2.05506 0.17338 -2.98243 2.71795 -0.43787 0.02588 -3.12412 -3.11625 0.01694 3.13603 1.03350 -1.04672 0.00199 -2.10054 2.10242 0.81849 -2.29510 -1.26557 1.90402 2.91085 -0.20274 -3.07227 0.03889 0.04138 -3.13064 3.10995 -0.02177 -0.00290 -3.13462 3.11391 -0.05104 0.00278 3.12102 -0.02667 3.14067 3.10502 -0.01082 3.14132 -0.01357 0.02206 -3.13283 0.01726 -3.11078 3.13319 0.00515 3.10899 -0.03921 -0.00012 3.13487 -3.11830 0.04126 -0.00990 -3.13352 0.00923 3.13975 -3.12562 0.00490 0.01088 -3.12892 3.13420 -0.00559 -0.00823 3.12903 -3.13867 -0.00141 -0.00196 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-0.00003 -0.00001 0.00005 -0.00004 -0.00001 -0.00002 0.00002 0.00004 -0.00001 -0.00004 0.00001 0.00002 -0.00003 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00004 -0.00002 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00000 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00002 0.00003 -0.00000 -0.00001 0.00001 -0.00001 -0.00007 0.00033 0.00048 -0.00039 -0.00033 -0.00036 -0.00004 -0.00007 0.00032 0.00025 0.00035 0.00023 0.00024 0.00012 -0.00006 0.00003 -0.00014 -0.00005 -0.00088 -0.00088 -0.00092 -0.00081 -0.00081 -0.00085 -0.00076 -0.00075 -0.00080 0.00009 0.00010 0.00008 0.00014 0.00014 0.00013 -0.00001 -0.00001 -0.00002 -0.00021 0.00001 -0.00024 -0.00003 -0.00035 -0.00035 -0.00027 -0.00027 -0.00024 -0.00024 0.00061 0.00077 0.00066 0.00082 0.00049 0.00065 0.00001 0.00013 0.00001 0.00013 -0.00018 -0.00014 -0.00011 -0.00029 -0.00025 -0.00022 -0.00034 -0.00035 -0.00036 -0.00037 -0.00035 -0.00036 0.00004 0.00010 0.00005 0.00011 0.00002 0.00004 0.00001 0.00003 -0.00011 -0.00008 -0.00017 -0.00014 -0.00004 -0.00002 -0.00006 -0.00004 0.00008 0.00007 0.00004 0.00003 0.00002 0.00003 -0.00000 0.00001 -0.00010 -0.00009 -0.00003 -0.00002 0.00011 0.00012 0.00003 0.00005 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00002 -0.00001 0.00003 0.00004 0.00002 0.00003 -0.00003 -0.00004 -0.00003 -0.00004 -0.00001 -0.00003 0.00010 -0.00007 -0.00004 -0.00000 0.00003 -0.00005 0.00001 0.00001 -0.00003 -0.00002 -0.00002 0.00005 -0.00001 0.00002 0.00000 0.00003 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00006 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00003 0.00004 0.00001 -0.00006 0.00017 -0.00009 -0.00002 0.00003 -0.00003 0.00013 -0.00004 -0.00005 0.00017 0.00001 -0.00003 0.00002 -0.00010 0.00001 -0.00003 -0.00001 0.00001 0.00003 -0.00001 -0.00002 -0.00002 -0.00002 0.00002 0.00003 0.00001 -0.00003 0.00002 0.00001 -0.00002 0.00006 -0.00004 0.00007 -0.00002 -0.00005 0.00003 -0.00003 -0.00001 0.00005 -0.00004 -0.00001 -0.00002 0.00002 0.00004 -0.00001 -0.00004 0.00001 0.00002 -0.00003 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00004 -0.00002 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00000 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00002 0.00003 -0.00000 -0.00001 0.00001 -0.00001 -0.00007 0.00033 0.00048 -0.00039 -0.00033 -0.00036 -0.00004 -0.00007 0.00032 0.00025 0.00035 0.00023 0.00024 0.00012 -0.00006 0.00003 -0.00014 -0.00005 -0.00088 -0.00088 -0.00092 -0.00081 -0.00081 -0.00085 -0.00076 -0.00075 -0.00080 0.00009 0.00010 0.00008 0.00014 0.00014 0.00013 -0.00001 -0.00001 -0.00002 -0.00021 0.00001 -0.00024 -0.00003 -0.00035 -0.00035 -0.00027 -0.00027 -0.00024 -0.00024 0.00061 0.00077 0.00066 0.00082 0.00049 0.00065 0.00001 0.00013 0.00001 0.00013 -0.00018 -0.00014 -0.00011 -0.00029 -0.00025 -0.00022 -0.00034 -0.00035 -0.00036 -0.00037 -0.00035 -0.00036 0.00004 0.00010 0.00005 0.00011 0.00002 0.00004 0.00001 0.00003 -0.00011 -0.00008 -0.00017 -0.00014 -0.00004 -0.00002 -0.00006 -0.00004 0.00008 0.00007 0.00004 0.00003 0.00002 0.00003 -0.00000 0.00001 -0.00010 -0.00009 -0.00003 -0.00002 0.00011 0.00012 0.00003 0.00005 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00002 -0.00001 0.00003 0.00004 0.00002 0.00003 -0.00003 -0.00004 -0.00003 -0.00004 3.32028 2.54656 2.56638 2.56733 2.55365 2.73182 2.29912 2.62141 2.64676 2.18091 2.86746 2.89130 2.86610 2.86591 2.90301 2.76525 2.04398 2.79087 2.04601 2.06751 2.05621 2.06575 2.06769 2.06121 2.06661 2.52042 2.04856 2.83471 2.86359 2.78331 2.06376 2.63631 2.63096 2.62434 2.04219 2.64088 2.04745 2.63726 2.63028 2.04765 2.04718 2.62492 2.63351 2.63886 2.04721 2.63139 2.04633 2.63514 2.04837 2.63894 2.04783 2.04793 2.08033 2.05504 2.04398 2.10064 2.10086 2.02274 1.97430 2.13782 1.99393 2.06837 1.99358 2.01906 2.13774 2.00637 2.12025 2.04656 1.95505 1.92046 1.96749 1.90860 1.89294 1.88811 1.88431 1.91806 1.97181 1.91094 1.89319 1.88553 1.88208 2.19911 2.05463 2.02945 2.14094 1.96749 2.17466 2.16498 1.96765 2.15053 1.85300 1.91615 1.92221 1.94189 1.94360 1.88719 1.86601 1.86559 1.95914 1.84986 1.95911 1.95705 2.06235 2.11203 2.10846 2.08324 2.09900 2.10054 2.07715 2.10022 2.10577 2.12748 2.04881 2.10667 2.10865 2.09016 2.08409 2.08100 2.08517 2.11694 2.06240 2.10067 2.11966 2.07669 2.08673 2.11975 2.07821 2.08839 2.11644 2.10041 2.08518 2.09755 2.09947 2.08652 2.09720 2.09186 2.09640 2.09491 3.16366 3.11602 -0.09001 3.03783 3.05819 -1.12415 0.95197 -0.42252 2.74166 2.12221 -1.05157 -2.47898 0.10832 0.03781 2.62511 0.06990 2.54574 -2.41229 0.06355 -2.63955 -0.52411 1.57207 -1.41604 0.69940 2.79558 1.08298 -3.08476 -0.98858 -1.43507 0.68192 2.77972 -2.64915 -0.53215 1.56565 1.10472 -3.06147 -0.96367 2.35987 -0.15506 -0.11396 -2.62888 2.65739 -0.48365 -2.38699 0.75515 0.07739 -3.06366 -1.07170 2.05583 0.17405 -2.98162 2.71844 -0.43722 0.02589 -3.12398 -3.11624 0.01707 3.13586 1.03336 -1.04684 0.00170 -2.10080 2.10219 0.81814 -2.29546 -1.26593 1.90365 2.91050 -0.20311 -3.07223 0.03899 0.04144 -3.13053 3.10997 -0.02174 -0.00290 -3.13460 3.11380 -0.05112 0.00261 3.12088 -0.02671 3.14065 3.10496 -0.01086 3.14139 -0.01351 0.02210 -3.13280 0.01728 -3.11075 3.13319 0.00516 3.10889 -0.03930 -0.00015 3.13485 -3.11820 0.04138 -0.00987 -3.13347 0.00923 3.13976 -3.12563 0.00489 0.01088 -3.12892 3.13418 -0.00561 -0.00820 3.12907 -3.13864 -0.00138 -0.00199 -3.13926 3.13779 0.00052 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000005 0.002101 0.000485 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.571348e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 835 A 804 A 804 1285 835 116 116 3315.7221142889 50 50 50 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0636506482 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.931507 0.000000 3.061915 2.173750 0.000000 3.067598 2.173854 2.169440 0.000000 4.683635 6.750917 6.707357 7.132195 0.000000 6.229107 7.181414 7.452661 8.164410 2.254149 0.000000 5.593898 9.103990 8.650174 8.211788 4.985492 7.181021 0.000000 7.948877 9.895539 10.088533 10.345816 3.410783 3.586510 5.997399 0.000000 4.625108 5.113917 6.037768 5.811699 3.104171 3.578821 6.287853 5.233960 0.000000 3.189234 4.202825 4.715406 4.704865 2.810627 3.759099 5.867811 5.765460 1.517410 0.000000 4.499638 5.072917 5.665621 6.001184 2.355678 2.387868 6.602699 4.943884 1.530021 1.536208 0.000000 5.289070 6.428958 7.221126 6.793580 3.117368 3.985277 5.437619 4.438366 1.516685 2.588529 2.643317 0.000000 5.516193 4.927996 6.346107 5.930252 4.559663 4.560398 7.616448 6.378981 1.516547 2.632254 2.582232 2.531118 0.000000 2.736716 2.744087 3.431736 3.431322 4.105373 4.829143 6.821290 7.196653 2.613219 1.463295 2.578079 3.865428 3.071145 0.000000 5.120382 6.345026 6.594230 7.130985 1.351353 1.216626 6.248283 3.757100 2.635992 2.628824 1.476850 3.091479 3.854915 3.817550 0.000000 1.757024 2.365758 2.374243 2.373048 4.807838 5.817319 6.796974 8.075082 3.824291 2.492893 3.740475 4.890406 4.332486 1.333749 4.776026 0.000000 5.766615 8.132513 7.909529 8.428365 1.445619 2.725549 4.922614 2.626598 4.438820 4.248073 3.710654 4.156087 5.871500 5.524745 2.412846 6.130641 0.000000 2.715649 1.347595 1.358014 1.358607 6.251243 7.058212 8.112147 9.531770 5.069786 3.878278 4.991155 6.230482 5.251100 2.494206 6.106171 1.500031 7.566639 0.000000 5.549938 8.541678 8.069326 8.453062 2.367703 4.186406 3.687871 3.461372 5.191926 4.782171 4.696622 4.728566 6.698495 5.982817 3.649155 6.325142 1.515351 7.766786 0.000000 6.948883 9.058030 9.093734 9.454187 2.387638 2.943330 5.408237 1.154082 4.710556 4.975700 4.233417 4.105242 6.006585 6.372402 2.945658 7.159057 1.472859 8.616116 2.466602 0.000000 5.182454 8.341581 7.982778 8.009809 2.782812 4.891455 2.426658 3.917054 4.907942 4.557651 4.819229 4.203808 6.390496 5.765688 4.104226 6.053497 2.497607 7.514933 1.395070 3.116811 0.000000 6.162612 9.367532 8.609245 9.181480 3.534319 5.116619 4.175981 4.393758 6.479076 5.907538 5.837257 6.106828 7.987770 6.969190 4.732189 7.138564 2.531526 8.498669 1.392252 3.469019 2.423630 0.000000 5.436742 8.963194 8.401229 8.306133 4.081746 6.239412 1.387217 5.125383 6.008605 5.516701 6.018613 5.282076 7.456302 6.561920 5.416886 6.611338 3.777124 7.991736 2.403054 4.406563 1.388742 2.789476 0.000000 6.408253 9.954528 9.035589 9.469868 4.638661 6.429647 3.653421 5.481455 7.356029 6.692389 6.876175 6.891351 8.871297 7.664120 5.920250 7.645360 3.805265 8.954109 2.403870 4.653329 2.784583 1.397484 2.404614 0.000000 6.070150 9.766826 8.934592 9.055656 4.866401 6.915088 2.377648 5.803707 7.161409 6.528832 6.960360 6.552086 8.644415 7.485220 6.214143 7.405313 4.300324 8.716893 2.786060 5.046662 2.419786 2.425555 1.395565 1.391891 0.000000 5.029994 8.228376 8.036900 7.337481 4.813288 6.961128 1.400600 6.099806 5.403755 5.087946 5.985765 4.535299 6.600166 5.988433 5.917206 6.026842 5.117122 7.320564 4.193207 5.546015 2.819542 5.007002 2.386403 4.764600 3.618093 0.000000 6.088452 8.902708 8.986600 8.070612 5.556713 7.527889 2.393282 6.292426 5.686797 5.708784 6.529614 4.568511 6.704580 6.662511 6.532134 6.854530 5.858983 8.123638 5.099847 5.972879 3.715238 6.024932 3.447073 5.843492 4.695573 1.389053 0.000000 3.708388 6.901959 6.684595 5.948421 4.475186 6.604574 2.424232 6.499410 4.712061 4.129755 5.268814 4.197921 5.861287 4.812022 5.454233 4.711847 5.113742 5.955916 4.373068 5.789977 3.176224 5.230123 3.009211 5.131958 4.152563 1.393591 2.427217 0.000000 6.092863 8.386688 8.759733 7.590040 5.950658 7.744357 3.669802 6.860950 5.312846 5.499442 6.417185 4.244071 6.064123 6.319266 6.705570 6.577325 6.518920 7.742643 6.007077 6.588996 4.675153 7.072074 4.640465 7.033465 5.945916 2.399884 1.396429 2.792999 0.000000 3.729660 6.232958 6.389200 5.294294 4.950089 6.843300 3.687897 7.038970 4.249458 3.836354 5.125582 3.834179 5.113538 4.330575 5.655043 4.309785 5.850683 5.437758 5.397433 6.413068 4.253100 6.403605 4.321452 6.451207 5.524742 2.401450 2.795104 1.392476 2.415238 0.000000 5.058847 7.083330 7.538291 6.254256 5.676100 7.418356 4.174228 7.211489 4.590632 4.616789 5.743694 3.861008 5.230117 5.209176 6.293383 5.393835 6.514389 6.464223 6.135856 6.790582 4.899453 7.237255 4.994689 7.295719 6.294159 2.774069 2.421147 2.418833 1.394447 1.396471 0.000000 2.754191 4.824237 4.948083 4.896562 2.405086 3.980218 4.837426 5.463252 2.195549 1.081627 2.212125 2.680497 3.517364 2.164078 2.767741 2.719277 3.730706 4.214702 3.967886 4.592021 3.615915 5.066443 4.479704 5.731501 5.487299 4.141998 4.913938 3.194696 4.901931 3.177898 4.125238 0.000000 5.002433 4.801338 5.565905 6.094755 3.259663 2.610284 7.662648 5.670404 2.216100 2.248492 1.082705 3.519105 2.677760 2.754827 2.133646 3.951254 4.518583 4.964970 5.613496 5.012356 5.852498 6.668844 7.052161 7.761393 7.934512 7.038223 7.576869 6.253910 7.390884 6.024840 6.637789 3.111913 0.000000 6.332303 7.231942 8.134433 7.775669 3.539069 3.911005 6.120024 4.028249 2.152733 3.462027 3.078999 1.094081 2.800874 4.728400 3.309376 5.850663 4.366138 7.155380 5.130251 3.959769 4.740177 6.514481 5.900689 7.395436 7.144553 5.306941 5.180338 5.158048 4.871608 4.837729 4.688557 3.657769 3.802911 0.000000 5.020250 6.811372 7.284518 6.977063 2.436666 3.818422 4.491245 3.830673 2.181664 2.719000 2.840843 1.088098 3.487330 4.120673 2.859017 4.971837 3.315014 6.414732 3.702293 3.363783 3.121059 5.083235 4.229620 5.826161 5.485552 3.752409 3.955999 3.558692 3.957442 3.551393 3.758747 2.396441 3.871541 1.770518 0.000000 5.403150 6.495100 7.393646 6.640899 4.046544 5.070516 5.397124 5.287651 2.143429 3.082470 3.521936 1.093150 2.747379 4.131053 4.134698 5.032129 5.063181 6.285665 5.415006 5.016460 4.647870 6.777733 5.520297 7.398659 6.866543 4.290410 4.100116 3.950518 3.486335 3.301765 3.030360 3.118296 4.339215 1.771513 1.764263 0.000000 5.550546 4.910002 6.441450 5.653382 5.240413 5.546030 7.590988 7.048470 2.150963 3.076107 3.462396 2.808383 1.094173 3.318453 4.735635 4.402569 6.556748 5.214981 7.204931 6.698265 6.699437 8.509908 7.628782 9.265232 8.880721 6.438342 6.417504 5.669975 5.586515 4.707684 4.656640 3.826831 3.666518 3.206521 3.788302 2.578487 0.000000 5.508654 4.240736 5.803355 5.582574 4.970019 4.717917 8.348219 7.058550 2.186576 2.832209 2.708586 3.491045 1.090746 2.825872 4.104824 4.080000 6.329989 4.778080 7.223929 6.604761 7.044966 8.436086 8.113790 9.360137 9.222763 7.371788 7.600996 6.502648 6.982945 5.767283 6.040844 3.870477 2.396490 3.781072 4.343202 3.775867 1.772896 0.000000 6.534955 5.926442 7.380570 7.015069 4.913207 4.572735 8.127726 6.153255 2.145369 3.509398 3.073001 2.739159 1.093607 4.108035 4.096694 5.396571 6.084276 6.317371 7.039995 5.966317 6.789222 8.362192 7.933727 9.319156 9.138573 7.146908 7.114439 6.575811 6.476674 5.874478 5.819119 4.326853 3.093192 2.561243 3.762518 3.028369 1.770302 1.765324 0.000000 3.703868 2.333223 3.628586 3.639126 4.811960 5.101748 7.827680 7.720753 2.850708 2.189101 2.854902 4.270901 2.774186 1.084055 4.249412 2.057743 6.245341 2.650669 6.868523 6.976533 6.706218 7.885897 7.573718 8.658322 8.521028 6.939277 7.502029 5.790214 7.031353 5.171092 5.889380 3.109994 2.655263 4.982907 4.741646 4.521725 3.058308 2.183626 3.773891 0.000000 6.168074 8.386902 8.033361 8.816826 2.090309 2.635344 5.798421 3.145600 5.090164 4.788544 4.082944 5.035353 6.457632 5.928352 2.682242 6.494560 1.092092 7.849905 2.166698 2.088766 3.405243 2.645776 4.555013 4.032742 4.817381 6.089592 6.907685 6.008615 7.580650 6.764819 7.515337 4.376219 4.695130 5.200449 4.289955 5.999054 7.239149 6.770906 6.660326 6.590764 0.000000 5.060693 7.901279 7.815470 7.652459 2.567233 4.620964 2.678998 3.710615 4.079998 3.959881 4.254690 3.207536 5.510210 5.253846 3.738360 5.696795 2.685621 7.181450 2.152611 3.038261 1.080682 3.401528 2.147837 3.865239 3.399376 2.533143 3.175864 2.827859 3.915094 3.630467 4.107658 3.102269 5.328066 3.759927 2.128857 3.596466 5.762684 6.254912 5.871984 6.131329 3.736298 0.000000 6.720659 9.716699 8.903211 9.697105 3.871485 5.033813 5.259107 4.570246 6.950450 6.374673 6.105199 6.712747 8.426598 7.391686 4.876988 7.593533 2.744474 8.904116 2.153114 3.661107 3.405052 1.083465 3.872712 2.161185 3.408182 6.062618 7.069825 6.208892 8.077235 7.330492 8.193095 5.645634 6.814018 7.039493 5.750527 7.487176 9.052415 8.786658 8.757248 8.243900 2.413427 4.295862 0.000000 7.127874 10.715190 9.635952 10.189692 5.576303 7.235682 4.518671 6.322753 8.367396 7.638987 7.802156 7.956134 9.882175 8.537365 6.809055 8.435697 4.680037 9.676229 3.387154 5.523726 3.868144 2.151798 3.385525 1.083570 2.143056 5.710693 6.798871 6.069578 8.023586 7.413189 8.292896 6.690134 8.636728 8.452199 6.896685 8.475413 10.295660 10.325984 10.340745 9.532688 4.722702 4.948794 2.487697 0.000000 6.568371 10.389244 9.455794 9.482292 5.901684 7.983555 2.582952 6.808507 8.046037 7.368473 7.920830 7.412972 9.501364 8.235738 7.249456 8.032131 5.383011 9.269584 3.869195 6.100732 3.394812 3.413200 2.146824 2.162703 1.083322 3.923776 4.954780 4.529976 6.249329 5.917359 6.657429 6.301325 8.899475 8.043983 6.365615 7.620282 9.656654 10.087777 10.033716 9.295201 5.883673 4.285358 4.312057 2.486709 0.000000 7.079245 9.952145 10.014523 9.147484 6.110321 8.026835 2.601468 6.301818 6.480331 6.603251 7.281584 5.234984 7.510373 7.643468 7.127429 7.879696 6.189342 9.177086 5.361759 6.125635 4.019845 6.194293 3.643611 5.929091 4.767971 2.141936 1.083338 3.401115 2.168487 3.878222 3.410974 5.802353 8.343946 5.683929 4.575733 4.826638 7.264649 8.451282 7.812058 8.475921 7.236219 3.598366 7.236686 6.833761 4.946874 0.000000 2.996479 6.576859 6.053595 5.584857 4.264234 6.433752 2.651221 6.660852 4.909276 4.023291 5.173568 4.654244 6.139888 4.577733 5.290842 4.285293 4.885635 5.511137 4.073529 5.806283 3.098221 4.751815 2.878334 4.623006 3.775530 2.146648 3.400615 1.082873 3.875703 2.162561 3.407688 3.010994 6.109599 5.646787 3.957209 4.600177 6.068213 6.639469 6.928473 5.629440 5.644713 3.042110 5.673798 5.489976 4.166913 4.281760 0.000000 7.099950 9.131373 9.664509 8.394829 6.750216 8.396644 4.538623 7.287690 5.896383 6.290385 7.112467 4.728688 6.474833 7.117657 7.420079 7.460283 7.281092 8.583667 6.844085 7.170887 5.532092 7.935800 5.527826 7.913026 6.823262 3.381578 2.148120 3.876946 1.083952 3.399330 2.153880 5.796244 8.052800 5.177833 4.584383 3.875197 5.921265 7.449197 6.756624 7.735407 8.362302 4.728316 8.931103 8.901111 7.100831 2.495081 4.959618 0.000000 3.018073 5.229903 5.431965 4.223894 5.114262 6.863601 4.565105 7.583356 4.082349 3.455071 4.904363 4.057088 4.796384 3.601592 5.652190 3.424592 6.189145 4.429780 5.871324 6.880961 4.888837 6.852302 5.047210 6.975231 6.161870 3.383755 3.878752 2.145165 3.398599 1.083669 2.155238 2.967791 5.677185 5.119926 3.947815 3.574717 4.353331 5.281921 5.692368 4.408983 7.007388 4.305166 7.700531 7.904111 6.576116 4.961817 2.488958 4.297015 0.000000 5.465783 6.889911 7.612571 6.127113 6.314319 7.853994 5.257932 7.866347 4.692406 4.864106 5.999144 4.101236 5.013556 5.278645 6.745598 5.515650 7.273145 6.429124 7.044112 7.497419 5.867158 8.196401 6.052551 8.325051 7.358528 3.857771 3.402843 3.399704 2.152998 2.153902 1.083720 4.593935 6.783778 4.866143 4.275094 3.116986 4.252949 5.798855 5.589062 5.792384 8.255966 5.010178 9.116748 9.330312 7.733356 4.309172 4.304463 2.483132 2.483244 0.000000 C23H19ClF3NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 430.6992095999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;8;5;6;7;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1625,-1.2059,-1.6133;5.4909,.4614,-.3489;4.9474,-.1724,-2.3559;5.0771,-1.6333,-.7573;-1.1053,1.8983,-.3397;-.6969,4.0901,-.0075;-3.0489,-2.6914,-.2253;-3.9327,3.0764,1.1608;1.0349,1.5972,1.8885;1.4218,1.0325,.5342;.9495,2.4898,.6487;-.2272,1.0527,2.5294;2.1039,1.967,2.8986;2.8125,.7768,.1576;-.3386,2.9304,.0761;3.2325,-.141,-.7143;-2.4492,2.1602,-.8036;4.6798,-.3648,-1.0385;-2.9891,.8352,-1.3025;-3.2653,2.6866,.3037;-2.8153,-.2915,-.4983;-3.6117,.7359,-2.5439;-3.2258,-1.5326,-.9671;-4.0602,-.514,-2.9792;-3.8624,-1.6525,-2.2032;-2.0275,-2.7025,.733;-2.3715,-2.9534,2.0552;-.7017,-2.5047,.3517;-1.3621,-3.0075,3.0186;.2954,-2.549,1.3227;-.0313,-2.8013,2.6568;.6893,.3608,.1074;1.7057,3.2624,.5891;-.6793,1.8136,3.1726;-.9676,.7361,1.7975;.0251,.1883,3.1492;2.4292,1.0738,3.4404;2.9786,2.4319,2.442;1.6909,2.6721,3.6254;3.5808,1.3827,.6241;-2.4331,2.9082,-1.5992;-2.3399,-.2027,.4681;-3.737,1.6147,-3.165;-4.5471,-.605,-3.9429;-4.1816,-2.6294,-2.5457;-3.4126,-3.0963,2.3186;-.4669,-2.3037,-.6861;-1.6219,-3.2011,4.053;1.3276,-2.3845,1.0367;.7479,-2.8326,3.4094; 0.1690469 0.0980254 0.0868041 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= 804 RedAO= T EigKep= 1.10D-06 NBF= 804 NBsUse= 801 1.00D-06 EigRej= 7.61D-07 NBFU= 801 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= 833 833 833 833 833 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1928.49156628669 -1928.49156629 1 1.921689114156e+03 -1.115781489314e+04 3.991955979839e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414167521 LenY= 1413469461 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 50. Will process 51 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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. 15454 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 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= 760000000 NMat= 150 IRICut= 375 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 7.95D-14 1.00D-09 XBig12= 3.20D+02 5.45D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 7.95D-14 1.00D-09 XBig12= 5.41D+01 1.01D+00. 150 vectors produced by pass 2 Test12= 7.95D-14 1.00D-09 XBig12= 1.04D+00 6.02D-02. 150 vectors produced by pass 3 Test12= 7.95D-14 1.00D-09 XBig12= 5.12D-03 5.75D-03. 150 vectors produced by pass 4 Test12= 7.95D-14 1.00D-09 XBig12= 1.53D-05 2.51D-04. 142 vectors produced by pass 5 Test12= 7.95D-14 1.00D-09 XBig12= 2.80D-08 1.06D-05. 63 vectors produced by pass 6 Test12= 7.95D-14 1.00D-09 XBig12= 4.44D-11 3.36D-07. 3 vectors produced by pass 7 Test12= 7.95D-14 1.00D-09 XBig12= 6.37D-14 1.30D-08. InvSVY: IOpt=1 It= 1 EMax= 6.04D-14 Solved reduced A of dimension 958 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 424.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 413.136 -11.450 413.820 28.547 10.109 447.830 424.470 -6.252 437.408 22.328 14.248 474.691 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT134286.700S 2024-10-10T03:40:01.000 -101.57357 -24.73115 -24.72491 -24.72479 -19.19407 -19.17309 -19.13494 -14.33623 -10.44914 -10.32812 -10.29260 -10.25811 -10.24965 -10.24148 -10.23610 -10.21434 -10.21274 -10.20717 -10.20409 -10.20249 -10.18632 -10.18512 -10.18376 -10.18369 -10.18112 -10.18102 -10.18042 -10.18000 -10.17629 -10.16145 -10.15871 -9.48826 -7.25298 -7.24293 -7.24271 -1.33327 -1.24752 -1.24111 -1.13587 -1.08722 -1.04707 -0.93570 -0.91166 -0.89374 -0.88082 -0.86331 -0.81807 -0.79753 -0.77102 -0.75781 -0.75417 -0.75053 -0.73833 -0.72574 -0.69460 -0.67872 -0.64865 -0.64099 -0.62657 -0.62009 -0.61565 -0.61145 -0.60876 -0.59213 -0.56436 -0.55665 -0.55311 -0.54654 -0.52152 -0.50878 -0.50792 -0.49509 -0.49051 -0.48968 -0.48452 -0.48103 -0.47876 -0.46977 -0.46036 -0.45582 -0.45315 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Cl F F F O O O N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.382762 -0.149985 -0.090660 -0.091152 0.125370 -0.322026 -0.018152 -0.348241 -0.201728 0.486313 -0.546723 -0.490171 -0.413694 -0.553557 0.034075 -0.907412 0.379287 1.076592 0.673083 -0.411846 0.894612 -0.397768 -0.867518 -0.232762 -0.625189 -0.522108 -0.232835 0.121297 -0.044460 0.138629 -0.335510 0.214961 0.212608 0.173823 0.137250 0.178447 0.172714 0.158395 0.176542 0.200894 0.255330 0.225567 0.163028 0.175304 0.171069 0.169659 0.180132 0.170048 0.191715 0.163994 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Cl F F F O O O N C C C C C C C C C C C C C C C C C C C C C C C 0.382762 -0.149985 -0.090660 -0.091152 0.125370 -0.322026 -0.018152 -0.348241 -0.201728 0.701274 -0.334116 -0.000651 0.093957 -0.352663 0.034075 -0.907412 0.634617 1.076592 0.673083 -0.411846 1.120178 -0.234740 -0.867518 -0.057457 -0.454120 -0.522108 -0.063176 0.301429 0.125588 0.330343 -0.171517 0.00000 6.18640203e-01 -6.31304731e-01 2.60281046e-01 4.13135522e+02 -1.14495504e+01 4.13820208e+02 2.85466117e+01 1.01090868e+01 4.47829729e+02 -9.4702 -7.5083 -4.3349 -0.0014 0.0006 0.0008 11.6191 15.7381 23.6097 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.6173 14.6438 23.2745 28.1691 36.6419 37.4498 48.9811 58.4206 60.6737 62.0018 74.7854 99.0256 102.0553 119.0416 139.3612 174.5511 184.1079 189.8028 195.8764 213.5675 215.5992 234.4299 244.0296 252.4952 263.1945 290.2587 298.5379 330.8574 362.5139 368.4334 371.8289 403.4872 415.0479 422.7117 425.3138 449.2244 471.6913 480.9558 488.2715 492.9513 532.3600 547.6938 567.2378 579.9038 597.8896 614.6536 626.9877 636.8631 647.1739 652.3919 662.9592 703.1766 705.6207 712.0112 729.8341 760.9087 776.2887 798.5309 803.5104 833.3652 843.9021 859.1414 891.2302 892.2089 912.4505 924.3196 928.9213 933.0614 947.1680 962.8238 982.9100 990.0281 994.5073 996.5324 1001.6181 1009.3594 1014.0259 1015.4828 1018.0235 1034.0277 1043.5650 1044.5628 1073.1118 1089.3872 1094.4774 1101.9096 1102.3293 1126.5844 1164.7712 1169.7128 1174.7788 1182.5787 1187.8269 1237.7375 1238.0288 1257.7360 1269.3102 1272.2608 1290.6764 1305.3465 1318.1548 1321.3304 1341.9277 1343.2544 1348.8685 1359.8902 1372.1639 1414.0636 1421.3877 1449.6865 1468.3043 1470.2979 1476.2305 1478.6766 1487.1760 1496.1517 1515.3785 1519.8360 1622.3784 1627.3346 1638.2422 1640.9713 1693.8632 1695.5697 2313.2415 3028.2895 3035.3049 3087.7148 3090.9715 3095.3339 3111.1769 3151.6773 3173.6915 3181.2932 3181.3449 3183.1132 3184.7725 3191.3970 3192.6060 3194.0898 3198.2514 3201.6763 3201.8100 3225.7802 10.4959 5.6679 7.7615 6.0711 5.0352 11.6651 5.7429 9.8731 7.9242 8.5312 5.4276 5.7616 7.9463 4.5346 3.9195 1.8950 2.3213 2.2974 5.0829 4.5551 3.3551 5.3325 2.5934 4.4139 6.7914 4.8139 5.2475 4.9226 4.5486 15.2838 4.9345 2.7231 4.4978 3.0853 4.6731 4.2487 3.7153 8.8390 4.4203 3.6406 3.9966 10.3144 6.7905 7.4183 5.2514 9.0869 6.0940 5.2672 7.2115 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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;28;29;30;31;1;2;3;4;8;5;6;7;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2605,.6442,1.6255;4.9572,-2.0663,.7104;4.5011,-1.1786,2.6415;5.2118,.0708,1.0165;-1.7306,-1.3242,.1649;-2.0272,-3.5471,-.0628;-2.077,3.6311,-.2604;-4.6685,-1.6236,-1.5417;.55,-1.849,-1.8745;.9977,-1.3605,-.5094;.0906,-2.5953,-.6204;-.4185,-.9682,-2.6404;1.5139,-2.5973,-2.7749;2.3649,-1.5401,-.0199;-1.3091,-2.5689,-.15;2.9931,-.7558,.8571;-3.1174,-1.1172,.5166;4.4074,-.9867,1.3004;-3.2366,.3371,.9253;-3.9759,-1.4185,-.6416;-2.6502,1.3016,.1054;-3.8833,.7005,2.1035;-2.672,2.6335,.498;-3.9356,2.051,2.4592;-3.325,3.0206,1.6691;-1.0391,3.2612,-1.125;-1.1858,3.5326,-2.4794;.1204,2.6734,-.6227;-.1449,3.2069,-3.3514;1.147,2.3419,-1.5031;1.0181,2.6084,-2.8679;.4916,-.4671,-.1694;.5509,-3.5638,-.4708;-1.0432,-1.5808,-3.2972;-1.069,-.3909,-1.9865;.1438,-.2663,-3.2617;2.1487,-1.8869,-3.3131;2.156,-3.2898,-2.2291;.9502,-3.1744,-3.5133;2.929,-2.385,-.3983;-3.4018,-1.7844,1.3331;-2.1592,1.0108,-.8123;-4.3305,-.0555,2.7378;-4.4367,2.3474,3.3731;-3.3366,4.0662,1.9522;-2.1029,3.9845,-2.8376;.2009,2.4678,.4374;-.2517,3.4137,-4.4101;2.0472,1.8738,-1.1225;1.8188,2.3466,-3.5496; Gaussian 16 10-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 144 C1[X(C23H19ClF3NO3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 430.6992095999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;8;5;6;7;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2605,.6442,1.6255;4.9572,-2.0663,.7104;4.5011,-1.1786,2.6415;5.2118,.0708,1.0165;-1.7306,-1.3242,.1649;-2.0272,-3.5471,-.0628;-2.077,3.6311,-.2604;-4.6685,-1.6236,-1.5417;.55,-1.849,-1.8745;.9977,-1.3605,-.5094;.0906,-2.5953,-.6204;-.4185,-.9682,-2.6404;1.5139,-2.5973,-2.7749;2.3649,-1.5401,-.0199;-1.3091,-2.5689,-.15;2.9931,-.7558,.8571;-3.1174,-1.1172,.5166;4.4074,-.9867,1.3004;-3.2366,.3371,.9253;-3.9759,-1.4185,-.6416;-2.6502,1.3016,.1054;-3.8833,.7005,2.1035;-2.672,2.6335,.498;-3.9356,2.051,2.4592;-3.325,3.0206,1.6691;-1.0391,3.2612,-1.125;-1.1858,3.5326,-2.4794;.1204,2.6734,-.6227;-.1449,3.2069,-3.3514;1.147,2.3419,-1.5031;1.0181,2.6084,-2.8679;.4916,-.4671,-.1694;.5509,-3.5638,-.4708;-1.0432,-1.5808,-3.2972;-1.069,-.3909,-1.9865;.1438,-.2663,-3.2617;2.1487,-1.8869,-3.3131;2.156,-3.2898,-2.2291;.9502,-3.1744,-3.5133;2.929,-2.385,-.3983;-3.4018,-1.7844,1.3331;-2.1592,1.0108,-.8123;-4.3305,-.0555,2.7378;-4.4367,2.3474,3.3731;-3.3366,4.0662,1.9522;-2.1029,3.9845,-2.8376;.2009,2.4678,.4374;-.2517,3.4137,-4.4101;2.0472,1.8738,-1.1225;1.8188,2.3466,-3.5496; oldchk=opt-b3lyp-pople.chk #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 Cyhalothrin CONF283 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 45 46 47 48 49 50 35 19 19 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 835 A 804 A 804 1285 835 116 116 3315.7221142889 50 50 50 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0636506482 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.931507 0.000000 3.061915 2.173750 0.000000 3.067598 2.173854 2.169440 0.000000 4.683635 6.750917 6.707357 7.132195 0.000000 6.229107 7.181414 7.452661 8.164410 2.254149 0.000000 5.593898 9.103990 8.650174 8.211788 4.985492 7.181021 0.000000 7.948877 9.895539 10.088533 10.345816 3.410783 3.586510 5.997399 0.000000 4.625108 5.113917 6.037768 5.811699 3.104171 3.578821 6.287853 5.233960 0.000000 3.189234 4.202825 4.715406 4.704865 2.810627 3.759099 5.867811 5.765460 1.517410 0.000000 4.499638 5.072917 5.665621 6.001184 2.355678 2.387868 6.602699 4.943884 1.530021 1.536208 0.000000 5.289070 6.428958 7.221126 6.793580 3.117368 3.985277 5.437619 4.438366 1.516685 2.588529 2.643317 0.000000 5.516193 4.927996 6.346107 5.930252 4.559663 4.560398 7.616448 6.378981 1.516547 2.632254 2.582232 2.531118 0.000000 2.736716 2.744087 3.431736 3.431322 4.105373 4.829143 6.821290 7.196653 2.613219 1.463295 2.578079 3.865428 3.071145 0.000000 5.120382 6.345026 6.594230 7.130985 1.351353 1.216626 6.248283 3.757100 2.635992 2.628824 1.476850 3.091479 3.854915 3.817550 0.000000 1.757024 2.365758 2.374243 2.373048 4.807838 5.817319 6.796974 8.075082 3.824291 2.492893 3.740475 4.890406 4.332486 1.333749 4.776026 0.000000 5.766615 8.132513 7.909529 8.428365 1.445619 2.725549 4.922614 2.626598 4.438820 4.248073 3.710654 4.156087 5.871500 5.524745 2.412846 6.130641 0.000000 2.715649 1.347595 1.358014 1.358607 6.251243 7.058212 8.112147 9.531770 5.069786 3.878278 4.991155 6.230482 5.251100 2.494206 6.106171 1.500031 7.566639 0.000000 5.549938 8.541678 8.069326 8.453062 2.367703 4.186406 3.687871 3.461372 5.191926 4.782171 4.696622 4.728566 6.698495 5.982817 3.649155 6.325142 1.515351 7.766786 0.000000 6.948883 9.058030 9.093734 9.454187 2.387638 2.943330 5.408237 1.154082 4.710556 4.975700 4.233417 4.105242 6.006585 6.372402 2.945658 7.159057 1.472859 8.616116 2.466602 0.000000 5.182454 8.341581 7.982778 8.009809 2.782812 4.891455 2.426658 3.917054 4.907942 4.557651 4.819229 4.203808 6.390496 5.765688 4.104226 6.053497 2.497607 7.514933 1.395070 3.116811 0.000000 6.162612 9.367532 8.609245 9.181480 3.534319 5.116619 4.175981 4.393758 6.479076 5.907538 5.837257 6.106828 7.987770 6.969190 4.732189 7.138564 2.531526 8.498669 1.392252 3.469019 2.423630 0.000000 5.436742 8.963194 8.401229 8.306133 4.081746 6.239412 1.387217 5.125383 6.008605 5.516701 6.018613 5.282076 7.456302 6.561920 5.416886 6.611338 3.777124 7.991736 2.403054 4.406563 1.388742 2.789476 0.000000 6.408253 9.954528 9.035589 9.469868 4.638661 6.429647 3.653421 5.481455 7.356029 6.692389 6.876175 6.891351 8.871297 7.664120 5.920250 7.645360 3.805265 8.954109 2.403870 4.653329 2.784583 1.397484 2.404614 0.000000 6.070150 9.766826 8.934592 9.055656 4.866401 6.915088 2.377648 5.803707 7.161409 6.528832 6.960360 6.552086 8.644415 7.485220 6.214143 7.405313 4.300324 8.716893 2.786060 5.046662 2.419786 2.425555 1.395565 1.391891 0.000000 5.029994 8.228376 8.036900 7.337481 4.813288 6.961128 1.400600 6.099806 5.403755 5.087946 5.985765 4.535299 6.600166 5.988433 5.917206 6.026842 5.117122 7.320564 4.193207 5.546015 2.819542 5.007002 2.386403 4.764600 3.618093 0.000000 6.088452 8.902708 8.986600 8.070612 5.556713 7.527889 2.393282 6.292426 5.686797 5.708784 6.529614 4.568511 6.704580 6.662511 6.532134 6.854530 5.858983 8.123638 5.099847 5.972879 3.715238 6.024932 3.447073 5.843492 4.695573 1.389053 0.000000 3.708388 6.901959 6.684595 5.948421 4.475186 6.604574 2.424232 6.499410 4.712061 4.129755 5.268814 4.197921 5.861287 4.812022 5.454233 4.711847 5.113742 5.955916 4.373068 5.789977 3.176224 5.230123 3.009211 5.131958 4.152563 1.393591 2.427217 0.000000 6.092863 8.386688 8.759733 7.590040 5.950658 7.744357 3.669802 6.860950 5.312846 5.499442 6.417185 4.244071 6.064123 6.319266 6.705570 6.577325 6.518920 7.742643 6.007077 6.588996 4.675153 7.072074 4.640465 7.033465 5.945916 2.399884 1.396429 2.792999 0.000000 3.729660 6.232958 6.389200 5.294294 4.950089 6.843300 3.687897 7.038970 4.249458 3.836354 5.125582 3.834179 5.113538 4.330575 5.655043 4.309785 5.850683 5.437758 5.397433 6.413068 4.253100 6.403605 4.321452 6.451207 5.524742 2.401450 2.795104 1.392476 2.415238 0.000000 5.058847 7.083330 7.538291 6.254256 5.676100 7.418356 4.174228 7.211489 4.590632 4.616789 5.743694 3.861008 5.230117 5.209176 6.293383 5.393835 6.514389 6.464223 6.135856 6.790582 4.899453 7.237255 4.994689 7.295719 6.294159 2.774069 2.421147 2.418833 1.394447 1.396471 0.000000 2.754191 4.824237 4.948083 4.896562 2.405086 3.980218 4.837426 5.463252 2.195549 1.081627 2.212125 2.680497 3.517364 2.164078 2.767741 2.719277 3.730706 4.214702 3.967886 4.592021 3.615915 5.066443 4.479704 5.731501 5.487299 4.141998 4.913938 3.194696 4.901931 3.177898 4.125238 0.000000 5.002433 4.801338 5.565905 6.094755 3.259663 2.610284 7.662648 5.670404 2.216100 2.248492 1.082705 3.519105 2.677760 2.754827 2.133646 3.951254 4.518583 4.964970 5.613496 5.012356 5.852498 6.668844 7.052161 7.761393 7.934512 7.038223 7.576869 6.253910 7.390884 6.024840 6.637789 3.111913 0.000000 6.332303 7.231942 8.134433 7.775669 3.539069 3.911005 6.120024 4.028249 2.152733 3.462027 3.078999 1.094081 2.800874 4.728400 3.309376 5.850663 4.366138 7.155380 5.130251 3.959769 4.740177 6.514481 5.900689 7.395436 7.144553 5.306941 5.180338 5.158048 4.871608 4.837729 4.688557 3.657769 3.802911 0.000000 5.020250 6.811372 7.284518 6.977063 2.436666 3.818422 4.491245 3.830673 2.181664 2.719000 2.840843 1.088098 3.487330 4.120673 2.859017 4.971837 3.315014 6.414732 3.702293 3.363783 3.121059 5.083235 4.229620 5.826161 5.485552 3.752409 3.955999 3.558692 3.957442 3.551393 3.758747 2.396441 3.871541 1.770518 0.000000 5.403150 6.495100 7.393646 6.640899 4.046544 5.070516 5.397124 5.287651 2.143429 3.082470 3.521936 1.093150 2.747379 4.131053 4.134698 5.032129 5.063181 6.285665 5.415006 5.016460 4.647870 6.777733 5.520297 7.398659 6.866543 4.290410 4.100116 3.950518 3.486335 3.301765 3.030360 3.118296 4.339215 1.771513 1.764263 0.000000 5.550546 4.910002 6.441450 5.653382 5.240413 5.546030 7.590988 7.048470 2.150963 3.076107 3.462396 2.808383 1.094173 3.318453 4.735635 4.402569 6.556748 5.214981 7.204931 6.698265 6.699437 8.509908 7.628782 9.265232 8.880721 6.438342 6.417504 5.669975 5.586515 4.707684 4.656640 3.826831 3.666518 3.206521 3.788302 2.578487 0.000000 5.508654 4.240736 5.803355 5.582574 4.970019 4.717917 8.348219 7.058550 2.186576 2.832209 2.708586 3.491045 1.090746 2.825872 4.104824 4.080000 6.329989 4.778080 7.223929 6.604761 7.044966 8.436086 8.113790 9.360137 9.222763 7.371788 7.600996 6.502648 6.982945 5.767283 6.040844 3.870477 2.396490 3.781072 4.343202 3.775867 1.772896 0.000000 6.534955 5.926442 7.380570 7.015069 4.913207 4.572735 8.127726 6.153255 2.145369 3.509398 3.073001 2.739159 1.093607 4.108035 4.096694 5.396571 6.084276 6.317371 7.039995 5.966317 6.789222 8.362192 7.933727 9.319156 9.138573 7.146908 7.114439 6.575811 6.476674 5.874478 5.819119 4.326853 3.093192 2.561243 3.762518 3.028369 1.770302 1.765324 0.000000 3.703868 2.333223 3.628586 3.639126 4.811960 5.101748 7.827680 7.720753 2.850708 2.189101 2.854902 4.270901 2.774186 1.084055 4.249412 2.057743 6.245341 2.650669 6.868523 6.976533 6.706218 7.885897 7.573718 8.658322 8.521028 6.939277 7.502029 5.790214 7.031353 5.171092 5.889380 3.109994 2.655263 4.982907 4.741646 4.521725 3.058308 2.183626 3.773891 0.000000 6.168074 8.386902 8.033361 8.816826 2.090309 2.635344 5.798421 3.145600 5.090164 4.788544 4.082944 5.035353 6.457632 5.928352 2.682242 6.494560 1.092092 7.849905 2.166698 2.088766 3.405243 2.645776 4.555013 4.032742 4.817381 6.089592 6.907685 6.008615 7.580650 6.764819 7.515337 4.376219 4.695130 5.200449 4.289955 5.999054 7.239149 6.770906 6.660326 6.590764 0.000000 5.060693 7.901279 7.815470 7.652459 2.567233 4.620964 2.678998 3.710615 4.079998 3.959881 4.254690 3.207536 5.510210 5.253846 3.738360 5.696795 2.685621 7.181450 2.152611 3.038261 1.080682 3.401528 2.147837 3.865239 3.399376 2.533143 3.175864 2.827859 3.915094 3.630467 4.107658 3.102269 5.328066 3.759927 2.128857 3.596466 5.762684 6.254912 5.871984 6.131329 3.736298 0.000000 6.720659 9.716699 8.903211 9.697105 3.871485 5.033813 5.259107 4.570246 6.950450 6.374673 6.105199 6.712747 8.426598 7.391686 4.876988 7.593533 2.744474 8.904116 2.153114 3.661107 3.405052 1.083465 3.872712 2.161185 3.408182 6.062618 7.069825 6.208892 8.077235 7.330492 8.193095 5.645634 6.814018 7.039493 5.750527 7.487176 9.052415 8.786658 8.757248 8.243900 2.413427 4.295862 0.000000 7.127874 10.715190 9.635952 10.189692 5.576303 7.235682 4.518671 6.322753 8.367396 7.638987 7.802156 7.956134 9.882175 8.537365 6.809055 8.435697 4.680037 9.676229 3.387154 5.523726 3.868144 2.151798 3.385525 1.083570 2.143056 5.710693 6.798871 6.069578 8.023586 7.413189 8.292896 6.690134 8.636728 8.452199 6.896685 8.475413 10.295660 10.325984 10.340745 9.532688 4.722702 4.948794 2.487697 0.000000 6.568371 10.389244 9.455794 9.482292 5.901684 7.983555 2.582952 6.808507 8.046037 7.368473 7.920830 7.412972 9.501364 8.235738 7.249456 8.032131 5.383011 9.269584 3.869195 6.100732 3.394812 3.413200 2.146824 2.162703 1.083322 3.923776 4.954780 4.529976 6.249329 5.917359 6.657429 6.301325 8.899475 8.043983 6.365615 7.620282 9.656654 10.087777 10.033716 9.295201 5.883673 4.285358 4.312057 2.486709 0.000000 7.079245 9.952145 10.014523 9.147484 6.110321 8.026835 2.601468 6.301818 6.480331 6.603251 7.281584 5.234984 7.510373 7.643468 7.127429 7.879696 6.189342 9.177086 5.361759 6.125635 4.019845 6.194293 3.643611 5.929091 4.767971 2.141936 1.083338 3.401115 2.168487 3.878222 3.410974 5.802353 8.343946 5.683929 4.575733 4.826638 7.264649 8.451282 7.812058 8.475921 7.236219 3.598366 7.236686 6.833761 4.946874 0.000000 2.996479 6.576859 6.053595 5.584857 4.264234 6.433752 2.651221 6.660852 4.909276 4.023291 5.173568 4.654244 6.139888 4.577733 5.290842 4.285293 4.885635 5.511137 4.073529 5.806283 3.098221 4.751815 2.878334 4.623006 3.775530 2.146648 3.400615 1.082873 3.875703 2.162561 3.407688 3.010994 6.109599 5.646787 3.957209 4.600177 6.068213 6.639469 6.928473 5.629440 5.644713 3.042110 5.673798 5.489976 4.166913 4.281760 0.000000 7.099950 9.131373 9.664509 8.394829 6.750216 8.396644 4.538623 7.287690 5.896383 6.290385 7.112467 4.728688 6.474833 7.117657 7.420079 7.460283 7.281092 8.583667 6.844085 7.170887 5.532092 7.935800 5.527826 7.913026 6.823262 3.381578 2.148120 3.876946 1.083952 3.399330 2.153880 5.796244 8.052800 5.177833 4.584383 3.875197 5.921265 7.449197 6.756624 7.735407 8.362302 4.728316 8.931103 8.901111 7.100831 2.495081 4.959618 0.000000 3.018073 5.229903 5.431965 4.223894 5.114262 6.863601 4.565105 7.583356 4.082349 3.455071 4.904363 4.057088 4.796384 3.601592 5.652190 3.424592 6.189145 4.429780 5.871324 6.880961 4.888837 6.852302 5.047210 6.975231 6.161870 3.383755 3.878752 2.145165 3.398599 1.083669 2.155238 2.967791 5.677185 5.119926 3.947815 3.574717 4.353331 5.281921 5.692368 4.408983 7.007388 4.305166 7.700531 7.904111 6.576116 4.961817 2.488958 4.297015 0.000000 5.465783 6.889911 7.612571 6.127113 6.314319 7.853994 5.257932 7.866347 4.692406 4.864106 5.999144 4.101236 5.013556 5.278645 6.745598 5.515650 7.273145 6.429124 7.044112 7.497419 5.867158 8.196401 6.052551 8.325051 7.358528 3.857771 3.402843 3.399704 2.152998 2.153902 1.083720 4.593935 6.783778 4.866143 4.275094 3.116986 4.252949 5.798855 5.589062 5.792384 8.255966 5.010178 9.116748 9.330312 7.733356 4.309172 4.304463 2.483132 2.483244 0.000000 C23H19ClF3NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 430.6992095999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;8;5;6;7;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1625,-1.2059,-1.6133;5.4909,.4614,-.3489;4.9474,-.1724,-2.3559;5.0771,-1.6333,-.7573;-1.1053,1.8983,-.3397;-.6969,4.0901,-.0075;-3.0489,-2.6914,-.2253;-3.9327,3.0764,1.1608;1.0349,1.5972,1.8885;1.4218,1.0325,.5342;.9495,2.4898,.6487;-.2272,1.0527,2.5294;2.1039,1.967,2.8986;2.8125,.7768,.1576;-.3386,2.9304,.0761;3.2325,-.141,-.7143;-2.4492,2.1602,-.8036;4.6798,-.3648,-1.0385;-2.9891,.8352,-1.3025;-3.2653,2.6866,.3037;-2.8153,-.2915,-.4983;-3.6117,.7359,-2.5439;-3.2258,-1.5326,-.9671;-4.0602,-.514,-2.9792;-3.8624,-1.6525,-2.2032;-2.0275,-2.7025,.733;-2.3715,-2.9534,2.0552;-.7017,-2.5047,.3517;-1.3621,-3.0075,3.0186;.2954,-2.549,1.3227;-.0313,-2.8013,2.6568;.6893,.3608,.1074;1.7057,3.2624,.5891;-.6793,1.8136,3.1726;-.9676,.7361,1.7975;.0251,.1883,3.1492;2.4292,1.0738,3.4404;2.9786,2.4319,2.442;1.6909,2.6721,3.6254;3.5808,1.3827,.6241;-2.4331,2.9082,-1.5992;-2.3399,-.2027,.4681;-3.737,1.6147,-3.165;-4.5471,-.605,-3.9429;-4.1816,-2.6294,-2.5457;-3.4126,-3.0963,2.3186;-.4669,-2.3037,-.6861;-1.6219,-3.2011,4.053;1.3276,-2.3845,1.0367;.7479,-2.8326,3.4094; 0.1690469 0.0980254 0.0868041 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= 804 RedAO= T EigKep= 1.10D-06 NBF= 804 NBsUse= 801 1.00D-06 EigRej= 7.61D-07 NBFU= 801 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= 833 833 833 833 833 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1928.49156628683 -1928.49156628661 0.000000000218 -1928.49156629 2 1.921689114552e+03 -1.115781489042e+04 3.991955976726e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414167521 LenY= 1413469461 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. PT1665.800S 2024-10-10T03:43:35.000 -101.57357 -24.73115 -24.72491 -24.72479 -19.19407 -19.17309 -19.13494 -14.33623 -10.44914 -10.32812 -10.29260 -10.25811 -10.24965 -10.24148 -10.23610 -10.21434 -10.21274 -10.20717 -10.20409 -10.20249 -10.18632 -10.18512 -10.18376 -10.18369 -10.18112 -10.18102 -10.18042 -10.18000 -10.17629 -10.16145 -10.15871 -9.48826 -7.25298 -7.24293 -7.24271 -1.33327 -1.24752 -1.24111 -1.13587 -1.08722 -1.04707 -0.93570 -0.91166 -0.89374 -0.88082 -0.86331 -0.81807 -0.79753 -0.77102 -0.75781 -0.75417 -0.75053 -0.73833 -0.72574 -0.69460 -0.67872 -0.64865 -0.64099 -0.62657 -0.62009 -0.61565 -0.61145 -0.60876 -0.59213 -0.56436 -0.55665 -0.55311 -0.54654 -0.52152 -0.50878 -0.50792 -0.49509 -0.49051 -0.48968 -0.48452 -0.48103 -0.47876 -0.46977 -0.46036 -0.45582 -0.45315 -0.44815 -0.44653 -0.44237 -0.43281 -0.43000 -0.42984 -0.42486 -0.42039 -0.41630 -0.40798 -0.40375 -0.39852 -0.39702 -0.38745 -0.38402 -0.38246 -0.38120 -0.37618 -0.37152 -0.36703 -0.36413 -0.35818 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0.26276 0.26689 0.26748 0.26936 0.27137 0.27207 0.27442 0.27665 0.28167 0.28307 0.28800 0.28956 0.29278 0.29480 0.29670 0.29938 0.30166 0.30754 0.30945 0.31266 0.31454 0.31562 0.31767 0.32302 0.32407 0.32472 0.32993 0.33268 0.33548 0.33746 0.34030 0.34444 0.34609 0.34943 0.35078 0.35404 0.35886 0.36024 0.36590 0.36622 0.36771 0.37190 0.37504 0.37860 0.38059 0.38487 0.38568 0.38958 0.39170 0.39632 0.39977 0.40637 0.40955 0.41422 0.41535 0.42069 0.42501 0.43242 0.43456 0.43656 0.44534 0.44565 0.45690 0.45872 0.46348 0.47176 0.48032 0.48721 0.49001 0.49557 0.50014 0.50198 0.51403 0.51637 0.52638 0.53350 0.53469 0.54597 0.54819 0.55375 0.56409 0.56610 0.57066 0.57287 0.57446 0.57660 0.58153 0.59074 0.59282 0.59736 0.60060 0.60340 0.61016 0.61275 0.62479 0.62855 0.63083 0.63348 0.63685 0.64193 0.64277 0.64926 0.65206 0.65834 0.66166 0.66570 0.67217 0.67473 0.67605 0.68185 0.68486 0.68681 0.69113 0.69376 0.69603 0.70160 0.70513 0.70962 0.71217 0.71455 0.71766 0.71965 0.72760 0.73300 0.73734 0.73996 0.74495 0.74595 0.75362 0.75411 0.75597 0.75886 0.76621 0.76758 0.77298 0.77761 0.78498 0.78666 0.78853 0.79347 0.79627 0.80338 0.81196 0.81588 0.81997 0.82835 0.83039 0.83537 0.83881 0.84900 0.85030 0.85697 0.86329 0.86399 0.86851 0.87679 0.88121 0.89212 0.89671 0.90190 0.90714 0.91379 0.91996 0.92618 0.92907 0.93587 0.93984 0.94605 0.95038 0.95722 0.95776 0.96491 0.96893 0.97256 0.97874 0.98690 0.98754 0.99762 1.00194 1.01154 1.01406 1.02255 1.02904 1.03739 1.04747 1.05567 1.05878 1.06572 1.06825 1.07534 1.07795 1.08289 1.09551 1.10176 1.10791 1.11556 1.12196 1.13340 1.14284 1.14434 1.16085 1.16291 1.16674 1.17765 1.17963 1.18548 1.19788 1.20635 1.22030 1.22825 1.24698 1.25562 1.26062 1.27674 1.28966 1.29283 1.30482 1.31674 1.32454 1.33062 1.33425 1.35411 1.35842 1.36623 1.38404 1.39111 1.39322 1.39917 1.40296 1.41093 1.41559 1.43024 1.43210 1.43572 1.44858 1.45340 1.45483 1.46312 1.47722 1.48249 1.48688 1.49122 1.49391 1.50002 1.51490 1.51819 1.52769 1.53166 1.53727 1.54269 1.54493 1.54699 1.54912 1.55202 1.55767 1.56273 1.56784 1.57346 1.57834 1.58223 1.59326 1.60383 1.61049 1.61332 1.61928 1.62564 1.63111 1.64154 1.65166 1.65523 1.65850 1.66541 1.67211 1.68060 1.68358 1.68868 1.69231 1.69692 1.70414 1.71532 1.72001 1.72441 1.73392 1.73959 1.74200 1.75529 1.75695 1.76609 1.76807 1.77810 1.78503 1.79445 1.79775 1.81360 1.81738 1.82507 1.83188 1.83719 1.84431 1.85229 1.85683 1.86239 1.86999 1.88556 1.88800 1.89488 1.91360 1.91771 1.92532 1.92657 1.92951 1.93152 1.94412 1.94644 1.96127 1.96514 1.96615 1.97334 1.98456 1.99026 1.99906 1.99958 2.00288 2.01179 2.02060 2.03035 2.03393 2.04115 2.04346 2.04722 2.05384 2.05885 2.07502 2.08401 2.08950 2.09189 2.10029 2.10506 2.10957 2.11220 2.11533 2.13244 2.13852 2.15968 2.17019 2.18933 2.21112 2.21488 2.22046 2.23516 2.24135 2.25298 2.25919 2.27277 2.28659 2.31096 2.32722 2.33922 2.34397 2.34647 2.35948 2.38378 2.39892 2.40491 2.42062 2.42324 2.42620 2.45332 2.46792 2.47948 2.48796 2.49649 2.50568 2.50778 2.52092 2.53646 2.54752 2.55262 2.57894 2.58256 2.58852 2.60567 2.61462 2.63146 2.64192 2.65384 2.65948 2.67311 2.68024 2.68896 2.70011 2.70472 2.71450 2.72215 2.73444 2.74008 2.74182 2.74929 2.75648 2.76514 2.77125 2.77402 2.77538 2.78284 2.78793 2.79157 2.80386 2.80614 2.80930 2.81777 2.82691 2.83359 2.83726 2.84808 2.85243 2.86223 2.87123 2.88058 2.88683 2.89049 2.89624 2.89795 2.90434 2.91310 2.92629 2.93304 2.94503 2.94991 2.96384 2.96676 2.97350 2.98621 2.99041 2.99953 3.01013 3.02468 3.03089 3.05408 3.05512 3.07386 3.07996 3.09995 3.10733 3.11124 3.11921 3.14428 3.15090 3.16095 3.17525 3.17645 3.19086 3.20315 3.22405 3.23606 3.25146 3.26117 3.28681 3.29608 3.33436 3.34573 3.36303 3.38163 3.38438 3.39956 3.41637 3.44699 3.45547 3.52795 3.53392 3.54800 3.56247 3.58332 3.59278 3.62843 3.65625 3.66580 3.67419 3.69903 3.70879 3.71716 3.73197 3.73336 3.73796 3.75485 3.75736 3.76847 3.78757 3.81273 3.83659 3.85514 3.86601 3.89479 3.89623 3.91435 3.91809 3.98983 3.99805 4.00785 4.02265 4.02454 4.03869 4.09183 4.10157 4.12846 4.14339 4.15176 4.15529 4.16028 4.17949 4.18162 4.18425 4.23767 4.24457 4.32066 4.36173 4.53661 4.56174 4.65341 4.69287 4.84228 4.85255 4.89317 4.92357 5.09988 5.12937 5.15361 5.23371 5.42921 5.44276 5.65280 5.86559 5.87803 6.30296 6.34452 6.36598 6.36811 6.37509 6.40361 6.45872 6.70579 6.75320 9.85516 23.47564 23.60073 23.62990 23.64565 23.78106 23.80551 23.86385 23.89179 23.94471 23.95707 23.96753 23.98370 23.99509 24.02395 24.02921 24.07100 24.07953 24.09347 24.09974 24.18089 24.19552 24.19659 24.34474 26.02074 26.31743 26.72791 35.86924 49.93319 49.98415 50.00969 66.73781 66.75114 66.80812 215.86389 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Cl F F F O O O N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.382762 -0.149985 -0.090660 -0.091152 0.125370 -0.322026 -0.018152 -0.348241 -0.201728 0.486312 -0.546723 -0.490171 -0.413694 -0.553557 0.034075 -0.907412 0.379287 1.076592 0.673083 -0.411845 0.894612 -0.397768 -0.867518 -0.232762 -0.625189 -0.522108 -0.232835 0.121297 -0.044460 0.138629 -0.335510 0.214961 0.212607 0.173823 0.137250 0.178447 0.172714 0.158395 0.176542 0.200894 0.255330 0.225567 0.163028 0.175304 0.171069 0.169659 0.180132 0.170048 0.191715 0.163994 -0.00000 1.5724 -1.6046 0.6616 2.3420 -211.1511 -216.3423 -170.0140 22.4028 30.2115 -11.3895 -11.9819 -17.1732 29.1551 22.4028 30.2115 -11.3895 82.8693 -89.5314 -14.3443 105.6520 -22.7169 -40.1663 -14.6107 -18.3862 -35.4561 46.8518 -10202.5284 -5661.5990 -3027.9049 385.9543 375.5912 213.9767 -56.8897 92.7866 -78.8332 -2535.1769 -1969.1113 -1246.3730 -160.1005 123.8094 78.7261 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES19 APULGAR 2024-10-10T00:00:00.000 0 Wavefunction CyhalothrinCONF283 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1928.4915663 RMSD=4.142e-09 Dipole=0.8064731,0.3852424,-0.2240493 Quadrupole=-15.7620051,-2.316377,18.0783821,-15.7739639,-25.8884337,-0.6418864 PG=C01 [X(C23H19Cl1F3N1O3)] 0 2.2604597694 0.6442218131 1.6254880888 0 4.9571790925 -2.0663162616 0.7103737419 0 4.5010941875 -1.178596134 2.6414689047 0 5.21180673 0.0707574788 1.0165161206 0 -1.7306136012 -1.3241593104 0.164924524 0 -2.0272496691 -3.547068562 -0.0628270513 0 -2.077027895 3.6310606544 -0.2604312305 0 -4.6685101674 -1.6235931133 -1.5416922211 0 0.5499938589 -1.8489579551 -1.8745101723 0 0.9976780304 -1.3604723714 -0.5094112849 0 0.090579122 -2.5952990315 -0.6203661856 0 -0.4185178696 -0.9681731298 -2.6403674472 0 1.5139197565 -2.5973278061 -2.7749006473 0 2.3649061105 -1.5401444588 -0.0198836182 0 -1.3091209217 -2.5688723393 -0.1500193313 0 2.9930679465 -0.7557590296 0.8570652598 0 -3.1174344432 -1.1171858923 0.5166407743 0 4.4073765544 -0.9866632993 1.3003567191 0 -3.23656448 0.3371466114 0.9253154374 0 -3.9759275576 -1.4184854931 -0.6416006281 0 -2.6502475581 1.3016316227 0.1054238012 0 -3.8833309051 0.7005141247 2.1034596875 0 -2.672048091 2.6335407153 0.4980383678 0 -3.9356491368 2.0509541923 2.4591787939 0 -3.3250127532 3.0206296577 1.6691064811 0 -1.0390720866 3.2612005684 -1.1250304282 0 -1.1857910489 3.5325684229 -2.4793940612 0 0.1203760664 2.6734306432 -0.6227321858 0 -0.1448689736 3.2069467997 -3.3514403696 0 1.1470051893 2.3419325933 -1.5031476447 0 1.0180564468 2.6083993421 -2.8678814693 0 0.4915657343 -0.4670767286 -0.1693931061 0 0.5509029336 -3.5637921099 -0.4707863876 0 -1.0431801815 -1.5808151807 -3.2972385831 0 -1.0689826634 -0.3908642941 -1.9864811838 0 0.1438060901 -0.2662580852 -3.2617232264 0 2.148658357 -1.8869132432 -3.3130762724 0 2.156030248 -3.2898010022 -2.2290973568 0 0.9502374604 -3.1744206195 -3.5132782447 0 2.9290471667 -2.3849831697 -0.3982578027 0 -3.4018199579 -1.784405432 1.3331007949 0 -2.1592143286 1.0108049615 -0.8122793967 0 -4.3304732102 -0.0555139931 2.7377947725 0 -4.436691217 2.3473504598 3.3730882409 0 -3.3365523572 4.0662377066 1.9522276681 0 -2.1028630105 3.9845146151 -2.8376469477 0 0.2008689477 2.467783562 0.4373826401 0 -0.2516750305 3.4136779255 -4.4101219606 0 2.0471532232 1.8737544279 -1.1225142072 0 1.8187939231 2.3466217948 -3.5496009394 Gaussian 16 10-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 144 C1[X(C23H19ClF3NO3)] 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 0 0 0 0 0 0 430.6992095999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;8;5;6;7;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2605,.6442,1.6255;4.9572,-2.0663,.7104;4.5011,-1.1786,2.6415;5.2118,.0708,1.0165;-1.7306,-1.3242,.1649;-2.0272,-3.5471,-.0628;-2.077,3.6311,-.2604;-4.6685,-1.6236,-1.5417;.55,-1.849,-1.8745;.9977,-1.3605,-.5094;.0906,-2.5953,-.6204;-.4185,-.9682,-2.6404;1.5139,-2.5973,-2.7749;2.3649,-1.5401,-.0199;-1.3091,-2.5689,-.15;2.9931,-.7558,.8571;-3.1174,-1.1172,.5166;4.4074,-.9867,1.3004;-3.2366,.3371,.9253;-3.9759,-1.4185,-.6416;-2.6502,1.3016,.1054;-3.8833,.7005,2.1035;-2.672,2.6335,.498;-3.9356,2.051,2.4592;-3.325,3.0206,1.6691;-1.0391,3.2612,-1.125;-1.1858,3.5326,-2.4794;.1204,2.6734,-.6227;-.1449,3.2069,-3.3514;1.147,2.3419,-1.5031;1.0181,2.6084,-2.8679;.4916,-.4671,-.1694;.5509,-3.5638,-.4708;-1.0432,-1.5808,-3.2972;-1.069,-.3909,-1.9865;.1438,-.2663,-3.2617;2.1487,-1.8869,-3.3131;2.156,-3.2898,-2.2291;.9502,-3.1744,-3.5133;2.929,-2.385,-.3983;-3.4018,-1.7844,1.3331;-2.1592,1.0108,-.8123;-4.3305,-.0555,2.7378;-4.4367,2.3474,3.3731;-3.3366,4.0662,1.9522;-2.1029,3.9845,-2.8376;.2009,2.4678,.4374;-.2517,3.4137,-4.4101;2.0472,1.8738,-1.1225;1.8188,2.3466,-3.5496; oldchk=opt-b3lyp-pople.chk #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 Cyhalothrin CONF283 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 45 46 47 48 49 50 35 19 19 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 835 A 804 A 804 1285 835 116 116 3315.7221142889 50 50 50 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0636506482 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.931507 0.000000 3.061915 2.173750 0.000000 3.067598 2.173854 2.169440 0.000000 4.683635 6.750917 6.707357 7.132195 0.000000 6.229107 7.181414 7.452661 8.164410 2.254149 0.000000 5.593898 9.103990 8.650174 8.211788 4.985492 7.181021 0.000000 7.948877 9.895539 10.088533 10.345816 3.410783 3.586510 5.997399 0.000000 4.625108 5.113917 6.037768 5.811699 3.104171 3.578821 6.287853 5.233960 0.000000 3.189234 4.202825 4.715406 4.704865 2.810627 3.759099 5.867811 5.765460 1.517410 0.000000 4.499638 5.072917 5.665621 6.001184 2.355678 2.387868 6.602699 4.943884 1.530021 1.536208 0.000000 5.289070 6.428958 7.221126 6.793580 3.117368 3.985277 5.437619 4.438366 1.516685 2.588529 2.643317 0.000000 5.516193 4.927996 6.346107 5.930252 4.559663 4.560398 7.616448 6.378981 1.516547 2.632254 2.582232 2.531118 0.000000 2.736716 2.744087 3.431736 3.431322 4.105373 4.829143 6.821290 7.196653 2.613219 1.463295 2.578079 3.865428 3.071145 0.000000 5.120382 6.345026 6.594230 7.130985 1.351353 1.216626 6.248283 3.757100 2.635992 2.628824 1.476850 3.091479 3.854915 3.817550 0.000000 1.757024 2.365758 2.374243 2.373048 4.807838 5.817319 6.796974 8.075082 3.824291 2.492893 3.740475 4.890406 4.332486 1.333749 4.776026 0.000000 5.766615 8.132513 7.909529 8.428365 1.445619 2.725549 4.922614 2.626598 4.438820 4.248073 3.710654 4.156087 5.871500 5.524745 2.412846 6.130641 0.000000 2.715649 1.347595 1.358014 1.358607 6.251243 7.058212 8.112147 9.531770 5.069786 3.878278 4.991155 6.230482 5.251100 2.494206 6.106171 1.500031 7.566639 0.000000 5.549938 8.541678 8.069326 8.453062 2.367703 4.186406 3.687871 3.461372 5.191926 4.782171 4.696622 4.728566 6.698495 5.982817 3.649155 6.325142 1.515351 7.766786 0.000000 6.948883 9.058030 9.093734 9.454187 2.387638 2.943330 5.408237 1.154082 4.710556 4.975700 4.233417 4.105242 6.006585 6.372402 2.945658 7.159057 1.472859 8.616116 2.466602 0.000000 5.182454 8.341581 7.982778 8.009809 2.782812 4.891455 2.426658 3.917054 4.907942 4.557651 4.819229 4.203808 6.390496 5.765688 4.104226 6.053497 2.497607 7.514933 1.395070 3.116811 0.000000 6.162612 9.367532 8.609245 9.181480 3.534319 5.116619 4.175981 4.393758 6.479076 5.907538 5.837257 6.106828 7.987770 6.969190 4.732189 7.138564 2.531526 8.498669 1.392252 3.469019 2.423630 0.000000 5.436742 8.963194 8.401229 8.306133 4.081746 6.239412 1.387217 5.125383 6.008605 5.516701 6.018613 5.282076 7.456302 6.561920 5.416886 6.611338 3.777124 7.991736 2.403054 4.406563 1.388742 2.789476 0.000000 6.408253 9.954528 9.035589 9.469868 4.638661 6.429647 3.653421 5.481455 7.356029 6.692389 6.876175 6.891351 8.871297 7.664120 5.920250 7.645360 3.805265 8.954109 2.403870 4.653329 2.784583 1.397484 2.404614 0.000000 6.070150 9.766826 8.934592 9.055656 4.866401 6.915088 2.377648 5.803707 7.161409 6.528832 6.960360 6.552086 8.644415 7.485220 6.214143 7.405313 4.300324 8.716893 2.786060 5.046662 2.419786 2.425555 1.395565 1.391891 0.000000 5.029994 8.228376 8.036900 7.337481 4.813288 6.961128 1.400600 6.099806 5.403755 5.087946 5.985765 4.535299 6.600166 5.988433 5.917206 6.026842 5.117122 7.320564 4.193207 5.546015 2.819542 5.007002 2.386403 4.764600 3.618093 0.000000 6.088452 8.902708 8.986600 8.070612 5.556713 7.527889 2.393282 6.292426 5.686797 5.708784 6.529614 4.568511 6.704580 6.662511 6.532134 6.854530 5.858983 8.123638 5.099847 5.972879 3.715238 6.024932 3.447073 5.843492 4.695573 1.389053 0.000000 3.708388 6.901959 6.684595 5.948421 4.475186 6.604574 2.424232 6.499410 4.712061 4.129755 5.268814 4.197921 5.861287 4.812022 5.454233 4.711847 5.113742 5.955916 4.373068 5.789977 3.176224 5.230123 3.009211 5.131958 4.152563 1.393591 2.427217 0.000000 6.092863 8.386688 8.759733 7.590040 5.950658 7.744357 3.669802 6.860950 5.312846 5.499442 6.417185 4.244071 6.064123 6.319266 6.705570 6.577325 6.518920 7.742643 6.007077 6.588996 4.675153 7.072074 4.640465 7.033465 5.945916 2.399884 1.396429 2.792999 0.000000 3.729660 6.232958 6.389200 5.294294 4.950089 6.843300 3.687897 7.038970 4.249458 3.836354 5.125582 3.834179 5.113538 4.330575 5.655043 4.309785 5.850683 5.437758 5.397433 6.413068 4.253100 6.403605 4.321452 6.451207 5.524742 2.401450 2.795104 1.392476 2.415238 0.000000 5.058847 7.083330 7.538291 6.254256 5.676100 7.418356 4.174228 7.211489 4.590632 4.616789 5.743694 3.861008 5.230117 5.209176 6.293383 5.393835 6.514389 6.464223 6.135856 6.790582 4.899453 7.237255 4.994689 7.295719 6.294159 2.774069 2.421147 2.418833 1.394447 1.396471 0.000000 2.754191 4.824237 4.948083 4.896562 2.405086 3.980218 4.837426 5.463252 2.195549 1.081627 2.212125 2.680497 3.517364 2.164078 2.767741 2.719277 3.730706 4.214702 3.967886 4.592021 3.615915 5.066443 4.479704 5.731501 5.487299 4.141998 4.913938 3.194696 4.901931 3.177898 4.125238 0.000000 5.002433 4.801338 5.565905 6.094755 3.259663 2.610284 7.662648 5.670404 2.216100 2.248492 1.082705 3.519105 2.677760 2.754827 2.133646 3.951254 4.518583 4.964970 5.613496 5.012356 5.852498 6.668844 7.052161 7.761393 7.934512 7.038223 7.576869 6.253910 7.390884 6.024840 6.637789 3.111913 0.000000 6.332303 7.231942 8.134433 7.775669 3.539069 3.911005 6.120024 4.028249 2.152733 3.462027 3.078999 1.094081 2.800874 4.728400 3.309376 5.850663 4.366138 7.155380 5.130251 3.959769 4.740177 6.514481 5.900689 7.395436 7.144553 5.306941 5.180338 5.158048 4.871608 4.837729 4.688557 3.657769 3.802911 0.000000 5.020250 6.811372 7.284518 6.977063 2.436666 3.818422 4.491245 3.830673 2.181664 2.719000 2.840843 1.088098 3.487330 4.120673 2.859017 4.971837 3.315014 6.414732 3.702293 3.363783 3.121059 5.083235 4.229620 5.826161 5.485552 3.752409 3.955999 3.558692 3.957442 3.551393 3.758747 2.396441 3.871541 1.770518 0.000000 5.403150 6.495100 7.393646 6.640899 4.046544 5.070516 5.397124 5.287651 2.143429 3.082470 3.521936 1.093150 2.747379 4.131053 4.134698 5.032129 5.063181 6.285665 5.415006 5.016460 4.647870 6.777733 5.520297 7.398659 6.866543 4.290410 4.100116 3.950518 3.486335 3.301765 3.030360 3.118296 4.339215 1.771513 1.764263 0.000000 5.550546 4.910002 6.441450 5.653382 5.240413 5.546030 7.590988 7.048470 2.150963 3.076107 3.462396 2.808383 1.094173 3.318453 4.735635 4.402569 6.556748 5.214981 7.204931 6.698265 6.699437 8.509908 7.628782 9.265232 8.880721 6.438342 6.417504 5.669975 5.586515 4.707684 4.656640 3.826831 3.666518 3.206521 3.788302 2.578487 0.000000 5.508654 4.240736 5.803355 5.582574 4.970019 4.717917 8.348219 7.058550 2.186576 2.832209 2.708586 3.491045 1.090746 2.825872 4.104824 4.080000 6.329989 4.778080 7.223929 6.604761 7.044966 8.436086 8.113790 9.360137 9.222763 7.371788 7.600996 6.502648 6.982945 5.767283 6.040844 3.870477 2.396490 3.781072 4.343202 3.775867 1.772896 0.000000 6.534955 5.926442 7.380570 7.015069 4.913207 4.572735 8.127726 6.153255 2.145369 3.509398 3.073001 2.739159 1.093607 4.108035 4.096694 5.396571 6.084276 6.317371 7.039995 5.966317 6.789222 8.362192 7.933727 9.319156 9.138573 7.146908 7.114439 6.575811 6.476674 5.874478 5.819119 4.326853 3.093192 2.561243 3.762518 3.028369 1.770302 1.765324 0.000000 3.703868 2.333223 3.628586 3.639126 4.811960 5.101748 7.827680 7.720753 2.850708 2.189101 2.854902 4.270901 2.774186 1.084055 4.249412 2.057743 6.245341 2.650669 6.868523 6.976533 6.706218 7.885897 7.573718 8.658322 8.521028 6.939277 7.502029 5.790214 7.031353 5.171092 5.889380 3.109994 2.655263 4.982907 4.741646 4.521725 3.058308 2.183626 3.773891 0.000000 6.168074 8.386902 8.033361 8.816826 2.090309 2.635344 5.798421 3.145600 5.090164 4.788544 4.082944 5.035353 6.457632 5.928352 2.682242 6.494560 1.092092 7.849905 2.166698 2.088766 3.405243 2.645776 4.555013 4.032742 4.817381 6.089592 6.907685 6.008615 7.580650 6.764819 7.515337 4.376219 4.695130 5.200449 4.289955 5.999054 7.239149 6.770906 6.660326 6.590764 0.000000 5.060693 7.901279 7.815470 7.652459 2.567233 4.620964 2.678998 3.710615 4.079998 3.959881 4.254690 3.207536 5.510210 5.253846 3.738360 5.696795 2.685621 7.181450 2.152611 3.038261 1.080682 3.401528 2.147837 3.865239 3.399376 2.533143 3.175864 2.827859 3.915094 3.630467 4.107658 3.102269 5.328066 3.759927 2.128857 3.596466 5.762684 6.254912 5.871984 6.131329 3.736298 0.000000 6.720659 9.716699 8.903211 9.697105 3.871485 5.033813 5.259107 4.570246 6.950450 6.374673 6.105199 6.712747 8.426598 7.391686 4.876988 7.593533 2.744474 8.904116 2.153114 3.661107 3.405052 1.083465 3.872712 2.161185 3.408182 6.062618 7.069825 6.208892 8.077235 7.330492 8.193095 5.645634 6.814018 7.039493 5.750527 7.487176 9.052415 8.786658 8.757248 8.243900 2.413427 4.295862 0.000000 7.127874 10.715190 9.635952 10.189692 5.576303 7.235682 4.518671 6.322753 8.367396 7.638987 7.802156 7.956134 9.882175 8.537365 6.809055 8.435697 4.680037 9.676229 3.387154 5.523726 3.868144 2.151798 3.385525 1.083570 2.143056 5.710693 6.798871 6.069578 8.023586 7.413189 8.292896 6.690134 8.636728 8.452199 6.896685 8.475413 10.295660 10.325984 10.340745 9.532688 4.722702 4.948794 2.487697 0.000000 6.568371 10.389244 9.455794 9.482292 5.901684 7.983555 2.582952 6.808507 8.046037 7.368473 7.920830 7.412972 9.501364 8.235738 7.249456 8.032131 5.383011 9.269584 3.869195 6.100732 3.394812 3.413200 2.146824 2.162703 1.083322 3.923776 4.954780 4.529976 6.249329 5.917359 6.657429 6.301325 8.899475 8.043983 6.365615 7.620282 9.656654 10.087777 10.033716 9.295201 5.883673 4.285358 4.312057 2.486709 0.000000 7.079245 9.952145 10.014523 9.147484 6.110321 8.026835 2.601468 6.301818 6.480331 6.603251 7.281584 5.234984 7.510373 7.643468 7.127429 7.879696 6.189342 9.177086 5.361759 6.125635 4.019845 6.194293 3.643611 5.929091 4.767971 2.141936 1.083338 3.401115 2.168487 3.878222 3.410974 5.802353 8.343946 5.683929 4.575733 4.826638 7.264649 8.451282 7.812058 8.475921 7.236219 3.598366 7.236686 6.833761 4.946874 0.000000 2.996479 6.576859 6.053595 5.584857 4.264234 6.433752 2.651221 6.660852 4.909276 4.023291 5.173568 4.654244 6.139888 4.577733 5.290842 4.285293 4.885635 5.511137 4.073529 5.806283 3.098221 4.751815 2.878334 4.623006 3.775530 2.146648 3.400615 1.082873 3.875703 2.162561 3.407688 3.010994 6.109599 5.646787 3.957209 4.600177 6.068213 6.639469 6.928473 5.629440 5.644713 3.042110 5.673798 5.489976 4.166913 4.281760 0.000000 7.099950 9.131373 9.664509 8.394829 6.750216 8.396644 4.538623 7.287690 5.896383 6.290385 7.112467 4.728688 6.474833 7.117657 7.420079 7.460283 7.281092 8.583667 6.844085 7.170887 5.532092 7.935800 5.527826 7.913026 6.823262 3.381578 2.148120 3.876946 1.083952 3.399330 2.153880 5.796244 8.052800 5.177833 4.584383 3.875197 5.921265 7.449197 6.756624 7.735407 8.362302 4.728316 8.931103 8.901111 7.100831 2.495081 4.959618 0.000000 3.018073 5.229903 5.431965 4.223894 5.114262 6.863601 4.565105 7.583356 4.082349 3.455071 4.904363 4.057088 4.796384 3.601592 5.652190 3.424592 6.189145 4.429780 5.871324 6.880961 4.888837 6.852302 5.047210 6.975231 6.161870 3.383755 3.878752 2.145165 3.398599 1.083669 2.155238 2.967791 5.677185 5.119926 3.947815 3.574717 4.353331 5.281921 5.692368 4.408983 7.007388 4.305166 7.700531 7.904111 6.576116 4.961817 2.488958 4.297015 0.000000 5.465783 6.889911 7.612571 6.127113 6.314319 7.853994 5.257932 7.866347 4.692406 4.864106 5.999144 4.101236 5.013556 5.278645 6.745598 5.515650 7.273145 6.429124 7.044112 7.497419 5.867158 8.196401 6.052551 8.325051 7.358528 3.857771 3.402843 3.399704 2.152998 2.153902 1.083720 4.593935 6.783778 4.866143 4.275094 3.116986 4.252949 5.798855 5.589062 5.792384 8.255966 5.010178 9.116748 9.330312 7.733356 4.309172 4.304463 2.483132 2.483244 0.000000 C23H19ClF3NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 430.6992095999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;8;5;6;7;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1625,-1.2059,-1.6133;5.4909,.4614,-.3489;4.9474,-.1724,-2.3559;5.0771,-1.6333,-.7573;-1.1053,1.8983,-.3397;-.6969,4.0901,-.0075;-3.0489,-2.6914,-.2253;-3.9327,3.0764,1.1608;1.0349,1.5972,1.8885;1.4218,1.0325,.5342;.9495,2.4898,.6487;-.2272,1.0527,2.5294;2.1039,1.967,2.8986;2.8125,.7768,.1576;-.3386,2.9304,.0761;3.2325,-.141,-.7143;-2.4492,2.1602,-.8036;4.6798,-.3648,-1.0385;-2.9891,.8352,-1.3025;-3.2653,2.6866,.3037;-2.8153,-.2915,-.4983;-3.6117,.7359,-2.5439;-3.2258,-1.5326,-.9671;-4.0602,-.514,-2.9792;-3.8624,-1.6525,-2.2032;-2.0275,-2.7025,.733;-2.3715,-2.9534,2.0552;-.7017,-2.5047,.3517;-1.3621,-3.0075,3.0186;.2954,-2.549,1.3227;-.0313,-2.8013,2.6568;.6893,.3608,.1074;1.7057,3.2624,.5891;-.6793,1.8136,3.1726;-.9676,.7361,1.7975;.0251,.1883,3.1492;2.4292,1.0738,3.4404;2.9786,2.4319,2.442;1.6909,2.6721,3.6254;3.5808,1.3827,.6241;-2.4331,2.9082,-1.5992;-2.3399,-.2027,.4681;-3.737,1.6147,-3.165;-4.5471,-.605,-3.9429;-4.1816,-2.6294,-2.5457;-3.4126,-3.0963,2.3186;-.4669,-2.3037,-.6861;-1.6219,-3.2011,4.053;1.3276,-2.3845,1.0367;.7479,-2.8326,3.4094; 0.1690469 0.0980254 0.0868041 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= 804 RedAO= T EigKep= 1.10D-06 NBF= 804 NBsUse= 801 1.00D-06 EigRej= 7.61D-07 NBFU= 801 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= 833 833 833 833 833 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1928.49156628682 -1928.49156628661 0.000000000213 -1928.49156629 2 1.921689114552e+03 -1.115781489042e+04 3.991955976726e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414167521 LenY= 1413469461 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 4.5621 271.77 0.0638 0.000 113 119 0.11055 116 118 0.67798 -1928.32391193 2 Singlet-A 4.7520 260.91 0.0004 0.000 116 117 0.70569 3 Singlet-A 5.0934 243.42 0.0510 0.000 112 119 0.12309 113 118 -0.11186 113 122 -0.13246 116 119 0.49151 116 120 -0.38741 116 121 0.13566 4 Singlet-A 5.0960 243.30 0.0985 0.000 114 118 -0.19450 114 119 0.11569 116 119 0.46620 116 120 0.36282 116 121 -0.16569 116 122 0.10148 5 Singlet-A 5.2337 236.90 0.1894 0.000 110 117 -0.13880 110 121 0.11523 114 117 0.23431 115 117 0.56064 115 121 -0.19254 6 Singlet-A 5.2723 235.16 0.0251 0.000 113 118 -0.22272 114 118 0.48150 115 118 -0.28438 116 120 0.28482 7 Singlet-A 5.3847 230.25 0.0002 0.000 114 117 0.61880 115 117 -0.26818 116 121 -0.15868 8 Singlet-A 5.3949 229.82 0.0081 0.000 114 118 0.32516 115 118 0.60620 9 Singlet-A 5.4282 228.41 0.0055 0.000 113 117 0.19257 113 118 -0.17827 114 118 -0.12456 114 119 -0.13007 116 120 0.25258 116 121 0.45130 116 122 -0.27558 10 Singlet-A 5.4470 227.62 0.0347 0.000 113 117 0.32894 113 118 0.50595 114 118 0.17713 116 121 0.20728 116 122 0.15565 PT55647.600S 2024-10-10T05:40:20.000 -101.57357 -24.73115 -24.72491 -24.72479 -19.19407 -19.17309 -19.13494 -14.33623 -10.44914 -10.32812 -10.29260 -10.25811 -10.24965 -10.24148 -10.23610 -10.21434 -10.21274 -10.20717 -10.20409 -10.20249 -10.18632 -10.18512 -10.18376 -10.18369 -10.18112 -10.18102 -10.18042 -10.18000 -10.17629 -10.16145 -10.15871 -9.48826 -7.25298 -7.24293 -7.24271 -1.33327 -1.24752 -1.24111 -1.13587 -1.08722 -1.04707 -0.93570 -0.91166 -0.89374 -0.88082 -0.86331 -0.81807 -0.79753 -0.77102 -0.75781 -0.75417 -0.75053 -0.73833 -0.72574 -0.69460 -0.67872 -0.64865 -0.64099 -0.62657 -0.62009 -0.61565 -0.61145 -0.60876 -0.59213 -0.56436 -0.55665 -0.55311 -0.54654 -0.52152 -0.50878 -0.50792 -0.49509 -0.49051 -0.48968 -0.48452 -0.48103 -0.47876 -0.46977 -0.46036 -0.45582 -0.45315 -0.44815 -0.44653 -0.44237 -0.43281 -0.43000 -0.42984 -0.42486 -0.42039 -0.41630 -0.40798 -0.40375 -0.39852 -0.39702 -0.38745 -0.38402 -0.38246 -0.38120 -0.37618 -0.37152 -0.36703 -0.36413 -0.35818 -0.35052 -0.34729 -0.33997 -0.33715 -0.33606 -0.33544 -0.31239 -0.29409 -0.27264 -0.26538 -0.26281 -0.26190 -0.23808 -0.04589 -0.04514 -0.02629 -0.02171 -0.01795 -0.01300 -0.00811 -0.00086 0.00436 0.00992 0.01456 0.01808 0.01978 0.02668 0.03126 0.03333 0.03589 0.03826 0.04268 0.04687 0.05099 0.05286 0.05463 0.05620 0.06114 0.06531 0.06914 0.07241 0.07594 0.07626 0.08016 0.08294 0.08725 0.09247 0.09473 0.09603 0.09841 0.10103 0.10337 0.10381 0.10977 0.11107 0.11286 0.11877 0.12025 0.12118 0.12339 0.12500 0.12680 0.13196 0.13428 0.13587 0.13757 0.14071 0.14389 0.14448 0.14639 0.15196 0.15411 0.15558 0.15756 0.15898 0.16215 0.16400 0.16582 0.16757 0.17128 0.17451 0.17660 0.17842 0.18044 0.18229 0.18533 0.18708 0.18970 0.19079 0.19494 0.19922 0.19946 0.20138 0.20152 0.20314 0.20622 0.20916 0.21244 0.21493 0.21673 0.21881 0.22093 0.22280 0.22487 0.22536 0.22645 0.22925 0.23195 0.23306 0.23493 0.23740 0.24069 0.24167 0.24417 0.24444 0.24680 0.24960 0.25079 0.25417 0.25725 0.25939 0.26181 0.26276 0.26689 0.26748 0.26936 0.27137 0.27207 0.27442 0.27665 0.28167 0.28307 0.28800 0.28956 0.29278 0.29480 0.29670 0.29938 0.30166 0.30754 0.30945 0.31266 0.31454 0.31562 0.31767 0.32302 0.32407 0.32472 0.32993 0.33268 0.33548 0.33746 0.34030 0.34444 0.34609 0.34943 0.35078 0.35404 0.35886 0.36024 0.36590 0.36622 0.36771 0.37190 0.37504 0.37860 0.38059 0.38487 0.38568 0.38958 0.39170 0.39632 0.39977 0.40637 0.40955 0.41422 0.41535 0.42069 0.42501 0.43242 0.43456 0.43656 0.44534 0.44565 0.45690 0.45872 0.46348 0.47176 0.48032 0.48721 0.49001 0.49557 0.50014 0.50198 0.51403 0.51637 0.52638 0.53350 0.53469 0.54597 0.54819 0.55375 0.56409 0.56610 0.57066 0.57287 0.57446 0.57660 0.58153 0.59074 0.59282 0.59736 0.60060 0.60340 0.61016 0.61275 0.62479 0.62855 0.63083 0.63348 0.63685 0.64193 0.64277 0.64926 0.65206 0.65834 0.66166 0.66570 0.67217 0.67473 0.67605 0.68185 0.68486 0.68681 0.69113 0.69376 0.69603 0.70160 0.70513 0.70962 0.71217 0.71455 0.71766 0.71965 0.72760 0.73300 0.73734 0.73996 0.74495 0.74595 0.75362 0.75411 0.75597 0.75886 0.76621 0.76758 0.77298 0.77761 0.78498 0.78666 0.78853 0.79347 0.79627 0.80338 0.81196 0.81588 0.81997 0.82835 0.83039 0.83537 0.83881 0.84900 0.85030 0.85697 0.86329 0.86399 0.86851 0.87679 0.88121 0.89212 0.89671 0.90190 0.90714 0.91379 0.91996 0.92618 0.92907 0.93587 0.93984 0.94605 0.95038 0.95722 0.95776 0.96491 0.96893 0.97256 0.97874 0.98690 0.98754 0.99762 1.00194 1.01154 1.01406 1.02255 1.02904 1.03739 1.04747 1.05567 1.05878 1.06572 1.06825 1.07534 1.07795 1.08289 1.09551 1.10176 1.10791 1.11556 1.12196 1.13340 1.14284 1.14434 1.16085 1.16291 1.16674 1.17765 1.17963 1.18548 1.19788 1.20635 1.22030 1.22825 1.24698 1.25562 1.26062 1.27674 1.28966 1.29283 1.30482 1.31674 1.32454 1.33062 1.33425 1.35411 1.35842 1.36623 1.38404 1.39111 1.39322 1.39917 1.40296 1.41093 1.41559 1.43024 1.43210 1.43572 1.44858 1.45340 1.45483 1.46312 1.47722 1.48249 1.48688 1.49122 1.49391 1.50002 1.51490 1.51819 1.52769 1.53166 1.53727 1.54269 1.54493 1.54699 1.54912 1.55202 1.55767 1.56273 1.56784 1.57346 1.57834 1.58223 1.59326 1.60383 1.61049 1.61332 1.61928 1.62564 1.63111 1.64154 1.65166 1.65523 1.65850 1.66541 1.67211 1.68060 1.68358 1.68868 1.69231 1.69692 1.70414 1.71532 1.72001 1.72441 1.73392 1.73959 1.74200 1.75529 1.75695 1.76609 1.76807 1.77810 1.78503 1.79445 1.79775 1.81360 1.81738 1.82507 1.83188 1.83719 1.84431 1.85229 1.85683 1.86239 1.86999 1.88556 1.88800 1.89488 1.91360 1.91771 1.92532 1.92657 1.92951 1.93152 1.94412 1.94644 1.96127 1.96514 1.96615 1.97334 1.98456 1.99026 1.99906 1.99958 2.00288 2.01179 2.02060 2.03035 2.03393 2.04115 2.04346 2.04722 2.05384 2.05885 2.07502 2.08401 2.08950 2.09189 2.10029 2.10506 2.10957 2.11220 2.11533 2.13244 2.13852 2.15968 2.17019 2.18933 2.21112 2.21488 2.22046 2.23516 2.24135 2.25298 2.25919 2.27277 2.28659 2.31096 2.32722 2.33922 2.34397 2.34647 2.35948 2.38378 2.39892 2.40491 2.42062 2.42324 2.42620 2.45332 2.46792 2.47948 2.48796 2.49649 2.50568 2.50778 2.52092 2.53646 2.54752 2.55262 2.57894 2.58256 2.58852 2.60567 2.61462 2.63146 2.64192 2.65384 2.65948 2.67311 2.68024 2.68896 2.70011 2.70472 2.71450 2.72215 2.73444 2.74008 2.74182 2.74929 2.75648 2.76514 2.77125 2.77402 2.77538 2.78284 2.78793 2.79157 2.80386 2.80614 2.80930 2.81777 2.82691 2.83359 2.83726 2.84808 2.85243 2.86223 2.87123 2.88058 2.88683 2.89049 2.89624 2.89795 2.90434 2.91310 2.92629 2.93304 2.94503 2.94991 2.96384 2.96676 2.97350 2.98621 2.99041 2.99953 3.01013 3.02468 3.03089 3.05408 3.05512 3.07386 3.07996 3.09995 3.10733 3.11124 3.11921 3.14428 3.15090 3.16095 3.17525 3.17645 3.19086 3.20315 3.22405 3.23606 3.25146 3.26117 3.28681 3.29608 3.33436 3.34573 3.36303 3.38163 3.38438 3.39956 3.41637 3.44699 3.45547 3.52795 3.53392 3.54800 3.56247 3.58332 3.59278 3.62843 3.65625 3.66580 3.67419 3.69903 3.70879 3.71716 3.73197 3.73336 3.73796 3.75485 3.75736 3.76847 3.78757 3.81273 3.83659 3.85514 3.86601 3.89479 3.89623 3.91435 3.91809 3.98983 3.99805 4.00785 4.02265 4.02454 4.03869 4.09183 4.10157 4.12846 4.14339 4.15176 4.15529 4.16028 4.17949 4.18162 4.18425 4.23767 4.24457 4.32066 4.36173 4.53661 4.56174 4.65341 4.69287 4.84228 4.85255 4.89317 4.92357 5.09988 5.12937 5.15361 5.23371 5.42921 5.44276 5.65280 5.86559 5.87803 6.30296 6.34452 6.36598 6.36811 6.37509 6.40361 6.45872 6.70579 6.75320 9.85516 23.47564 23.60073 23.62990 23.64565 23.78106 23.80551 23.86385 23.89179 23.94471 23.95707 23.96753 23.98370 23.99509 24.02395 24.02921 24.07100 24.07953 24.09347 24.09974 24.18089 24.19552 24.19659 24.34474 26.02074 26.31743 26.72791 35.86924 49.93319 49.98415 50.00969 66.73781 66.75114 66.80812 215.86389 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Cl F F F O O O N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.382762 -0.149985 -0.090660 -0.091152 0.125370 -0.322026 -0.018152 -0.348241 -0.201728 0.486312 -0.546723 -0.490171 -0.413694 -0.553557 0.034075 -0.907412 0.379287 1.076592 0.673083 -0.411845 0.894612 -0.397768 -0.867518 -0.232762 -0.625189 -0.522108 -0.232835 0.121297 -0.044460 0.138629 -0.335510 0.214961 0.212607 0.173823 0.137250 0.178447 0.172714 0.158395 0.176542 0.200894 0.255330 0.225567 0.163028 0.175304 0.171069 0.169659 0.180132 0.170048 0.191715 0.163994 -0.00000 1.5724 -1.6046 0.6616 2.3420 -211.1511 -216.3423 -170.0140 22.4028 30.2115 -11.3895 -11.9819 -17.1732 29.1551 22.4028 30.2115 -11.3895 82.8693 -89.5314 -14.3443 105.6520 -22.7169 -40.1663 -14.6107 -18.3862 -35.4561 46.8518 -10202.5284 -5661.5990 -3027.9049 385.9543 375.5912 213.9767 -56.8897 92.7866 -78.8332 -2535.1769 -1969.1113 -1246.3730 -160.1005 123.8094 78.7261 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES19 APULGAR 2024-10-10T00:00:00.000 0 Electronic spectrum Cyhalothrin CONF283 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1928.4915663 RMSD=4.141e-09 PG=C01 [X(C23H19Cl1F3N1O3)] 0 2.2604597694 0.6442218131 1.6254880888 0 4.9571790925 -2.0663162616 0.7103737419 0 4.5010941875 -1.178596134 2.6414689047 0 5.21180673 0.0707574788 1.0165161206 0 -1.7306136012 -1.3241593104 0.164924524 0 -2.0272496691 -3.547068562 -0.0628270513 0 -2.077027895 3.6310606544 -0.2604312305 0 -4.6685101674 -1.6235931133 -1.5416922211 0 0.5499938589 -1.8489579551 -1.8745101723 0 0.9976780304 -1.3604723714 -0.5094112849 0 0.090579122 -2.5952990315 -0.6203661856 0 -0.4185178696 -0.9681731298 -2.6403674472 0 1.5139197565 -2.5973278061 -2.7749006473 0 2.3649061105 -1.5401444588 -0.0198836182 0 -1.3091209217 -2.5688723393 -0.1500193313 0 2.9930679465 -0.7557590296 0.8570652598 0 -3.1174344432 -1.1171858923 0.5166407743 0 4.4073765544 -0.9866632993 1.3003567191 0 -3.23656448 0.3371466114 0.9253154374 0 -3.9759275576 -1.4184854931 -0.6416006281 0 -2.6502475581 1.3016316227 0.1054238012 0 -3.8833309051 0.7005141247 2.1034596875 0 -2.672048091 2.6335407153 0.4980383678 0 -3.9356491368 2.0509541923 2.4591787939 0 -3.3250127532 3.0206296577 1.6691064811 0 -1.0390720866 3.2612005684 -1.1250304282 0 -1.1857910489 3.5325684229 -2.4793940612 0 0.1203760664 2.6734306432 -0.6227321858 0 -0.1448689736 3.2069467997 -3.3514403696 0 1.1470051893 2.3419325933 -1.5031476447 0 1.0180564468 2.6083993421 -2.8678814693 0 0.4915657343 -0.4670767286 -0.1693931061 0 0.5509029336 -3.5637921099 -0.4707863876 0 -1.0431801815 -1.5808151807 -3.2972385831 0 -1.0689826634 -0.3908642941 -1.9864811838 0 0.1438060901 -0.2662580852 -3.2617232264 0 2.148658357 -1.8869132432 -3.3130762724 0 2.156030248 -3.2898010022 -2.2290973568 0 0.9502374604 -3.1744206195 -3.5132782447 0 2.9290471667 -2.3849831697 -0.3982578027 0 -3.4018199579 -1.784405432 1.3331007949 0 -2.1592143286 1.0108049615 -0.8122793967 0 -4.3304732102 -0.0555139931 2.7377947725 0 -4.436691217 2.3473504598 3.3730882409 0 -3.3365523572 4.0662377066 1.9522276681 0 -2.1028630105 3.9845146151 -2.8376469477 0 0.2008689477 2.467783562 0.4373826401 0 -0.2516750305 3.4136779255 -4.4101219606 0 2.0471532232 1.8737544279 -1.1225142072 0 1.8187939231 2.3466217948 -3.5496009394 Gaussian 16 10-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 144 C1[X(C23H19ClF3NO3)] 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 0 0 0 0 0 0 430.6992095999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;8;5;6;7;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2605,.6442,1.6255;4.9572,-2.0663,.7104;4.5011,-1.1786,2.6415;5.2118,.0708,1.0165;-1.7306,-1.3242,.1649;-2.0272,-3.5471,-.0628;-2.077,3.6311,-.2604;-4.6685,-1.6236,-1.5417;.55,-1.849,-1.8745;.9977,-1.3605,-.5094;.0906,-2.5953,-.6204;-.4185,-.9682,-2.6404;1.5139,-2.5973,-2.7749;2.3649,-1.5401,-.0199;-1.3091,-2.5689,-.15;2.9931,-.7558,.8571;-3.1174,-1.1172,.5166;4.4074,-.9867,1.3004;-3.2366,.3371,.9253;-3.9759,-1.4185,-.6416;-2.6502,1.3016,.1054;-3.8833,.7005,2.1035;-2.672,2.6335,.498;-3.9356,2.051,2.4592;-3.325,3.0206,1.6691;-1.0391,3.2612,-1.125;-1.1858,3.5326,-2.4794;.1204,2.6734,-.6227;-.1449,3.2069,-3.3514;1.147,2.3419,-1.5031;1.0181,2.6084,-2.8679;.4916,-.4671,-.1694;.5509,-3.5638,-.4708;-1.0432,-1.5808,-3.2972;-1.069,-.3909,-1.9865;.1438,-.2663,-3.2617;2.1487,-1.8869,-3.3131;2.156,-3.2898,-2.2291;.9502,-3.1744,-3.5133;2.929,-2.385,-.3983;-3.4018,-1.7844,1.3331;-2.1592,1.0108,-.8123;-4.3305,-.0555,2.7378;-4.4367,2.3474,3.3731;-3.3366,4.0662,1.9522;-2.1029,3.9845,-2.8376;.2009,2.4678,.4374;-.2517,3.4137,-4.4101;2.0472,1.8738,-1.1225;1.8188,2.3466,-3.5496; oldchk=opt-b3lyp-pople.chk #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 Cyhalothrin CONF283 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 45 46 47 48 49 50 35 19 19 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1574 A 1388 A 1388 2024 1574 116 116 3315.7221142889 50 50 50 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0636506482 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.931507 0.000000 3.061915 2.173750 0.000000 3.067598 2.173854 2.169440 0.000000 4.683635 6.750917 6.707357 7.132195 0.000000 6.229107 7.181414 7.452661 8.164410 2.254149 0.000000 5.593898 9.103990 8.650174 8.211788 4.985492 7.181021 0.000000 7.948877 9.895539 10.088533 10.345816 3.410783 3.586510 5.997399 0.000000 4.625108 5.113917 6.037768 5.811699 3.104171 3.578821 6.287853 5.233960 0.000000 3.189234 4.202825 4.715406 4.704865 2.810627 3.759099 5.867811 5.765460 1.517410 0.000000 4.499638 5.072917 5.665621 6.001184 2.355678 2.387868 6.602699 4.943884 1.530021 1.536208 0.000000 5.289070 6.428958 7.221126 6.793580 3.117368 3.985277 5.437619 4.438366 1.516685 2.588529 2.643317 0.000000 5.516193 4.927996 6.346107 5.930252 4.559663 4.560398 7.616448 6.378981 1.516547 2.632254 2.582232 2.531118 0.000000 2.736716 2.744087 3.431736 3.431322 4.105373 4.829143 6.821290 7.196653 2.613219 1.463295 2.578079 3.865428 3.071145 0.000000 5.120382 6.345026 6.594230 7.130985 1.351353 1.216626 6.248283 3.757100 2.635992 2.628824 1.476850 3.091479 3.854915 3.817550 0.000000 1.757024 2.365758 2.374243 2.373048 4.807838 5.817319 6.796974 8.075082 3.824291 2.492893 3.740475 4.890406 4.332486 1.333749 4.776026 0.000000 5.766615 8.132513 7.909529 8.428365 1.445619 2.725549 4.922614 2.626598 4.438820 4.248073 3.710654 4.156087 5.871500 5.524745 2.412846 6.130641 0.000000 2.715649 1.347595 1.358014 1.358607 6.251243 7.058212 8.112147 9.531770 5.069786 3.878278 4.991155 6.230482 5.251100 2.494206 6.106171 1.500031 7.566639 0.000000 5.549938 8.541678 8.069326 8.453062 2.367703 4.186406 3.687871 3.461372 5.191926 4.782171 4.696622 4.728566 6.698495 5.982817 3.649155 6.325142 1.515351 7.766786 0.000000 6.948883 9.058030 9.093734 9.454187 2.387638 2.943330 5.408237 1.154082 4.710556 4.975700 4.233417 4.105242 6.006585 6.372402 2.945658 7.159057 1.472859 8.616116 2.466602 0.000000 5.182454 8.341581 7.982778 8.009809 2.782812 4.891455 2.426658 3.917054 4.907942 4.557651 4.819229 4.203808 6.390496 5.765688 4.104226 6.053497 2.497607 7.514933 1.395070 3.116811 0.000000 6.162612 9.367532 8.609245 9.181480 3.534319 5.116619 4.175981 4.393758 6.479076 5.907538 5.837257 6.106828 7.987770 6.969190 4.732189 7.138564 2.531526 8.498669 1.392252 3.469019 2.423630 0.000000 5.436742 8.963194 8.401229 8.306133 4.081746 6.239412 1.387217 5.125383 6.008605 5.516701 6.018613 5.282076 7.456302 6.561920 5.416886 6.611338 3.777124 7.991736 2.403054 4.406563 1.388742 2.789476 0.000000 6.408253 9.954528 9.035589 9.469868 4.638661 6.429647 3.653421 5.481455 7.356029 6.692389 6.876175 6.891351 8.871297 7.664120 5.920250 7.645360 3.805265 8.954109 2.403870 4.653329 2.784583 1.397484 2.404614 0.000000 6.070150 9.766826 8.934592 9.055656 4.866401 6.915088 2.377648 5.803707 7.161409 6.528832 6.960360 6.552086 8.644415 7.485220 6.214143 7.405313 4.300324 8.716893 2.786060 5.046662 2.419786 2.425555 1.395565 1.391891 0.000000 5.029994 8.228376 8.036900 7.337481 4.813288 6.961128 1.400600 6.099806 5.403755 5.087946 5.985765 4.535299 6.600166 5.988433 5.917206 6.026842 5.117122 7.320564 4.193207 5.546015 2.819542 5.007002 2.386403 4.764600 3.618093 0.000000 6.088452 8.902708 8.986600 8.070612 5.556713 7.527889 2.393282 6.292426 5.686797 5.708784 6.529614 4.568511 6.704580 6.662511 6.532134 6.854530 5.858983 8.123638 5.099847 5.972879 3.715238 6.024932 3.447073 5.843492 4.695573 1.389053 0.000000 3.708388 6.901959 6.684595 5.948421 4.475186 6.604574 2.424232 6.499410 4.712061 4.129755 5.268814 4.197921 5.861287 4.812022 5.454233 4.711847 5.113742 5.955916 4.373068 5.789977 3.176224 5.230123 3.009211 5.131958 4.152563 1.393591 2.427217 0.000000 6.092863 8.386688 8.759733 7.590040 5.950658 7.744357 3.669802 6.860950 5.312846 5.499442 6.417185 4.244071 6.064123 6.319266 6.705570 6.577325 6.518920 7.742643 6.007077 6.588996 4.675153 7.072074 4.640465 7.033465 5.945916 2.399884 1.396429 2.792999 0.000000 3.729660 6.232958 6.389200 5.294294 4.950089 6.843300 3.687897 7.038970 4.249458 3.836354 5.125582 3.834179 5.113538 4.330575 5.655043 4.309785 5.850683 5.437758 5.397433 6.413068 4.253100 6.403605 4.321452 6.451207 5.524742 2.401450 2.795104 1.392476 2.415238 0.000000 5.058847 7.083330 7.538291 6.254256 5.676100 7.418356 4.174228 7.211489 4.590632 4.616789 5.743694 3.861008 5.230117 5.209176 6.293383 5.393835 6.514389 6.464223 6.135856 6.790582 4.899453 7.237255 4.994689 7.295719 6.294159 2.774069 2.421147 2.418833 1.394447 1.396471 0.000000 2.754191 4.824237 4.948083 4.896562 2.405086 3.980218 4.837426 5.463252 2.195549 1.081627 2.212125 2.680497 3.517364 2.164078 2.767741 2.719277 3.730706 4.214702 3.967886 4.592021 3.615915 5.066443 4.479704 5.731501 5.487299 4.141998 4.913938 3.194696 4.901931 3.177898 4.125238 0.000000 5.002433 4.801338 5.565905 6.094755 3.259663 2.610284 7.662648 5.670404 2.216100 2.248492 1.082705 3.519105 2.677760 2.754827 2.133646 3.951254 4.518583 4.964970 5.613496 5.012356 5.852498 6.668844 7.052161 7.761393 7.934512 7.038223 7.576869 6.253910 7.390884 6.024840 6.637789 3.111913 0.000000 6.332303 7.231942 8.134433 7.775669 3.539069 3.911005 6.120024 4.028249 2.152733 3.462027 3.078999 1.094081 2.800874 4.728400 3.309376 5.850663 4.366138 7.155380 5.130251 3.959769 4.740177 6.514481 5.900689 7.395436 7.144553 5.306941 5.180338 5.158048 4.871608 4.837729 4.688557 3.657769 3.802911 0.000000 5.020250 6.811372 7.284518 6.977063 2.436666 3.818422 4.491245 3.830673 2.181664 2.719000 2.840843 1.088098 3.487330 4.120673 2.859017 4.971837 3.315014 6.414732 3.702293 3.363783 3.121059 5.083235 4.229620 5.826161 5.485552 3.752409 3.955999 3.558692 3.957442 3.551393 3.758747 2.396441 3.871541 1.770518 0.000000 5.403150 6.495100 7.393646 6.640899 4.046544 5.070516 5.397124 5.287651 2.143429 3.082470 3.521936 1.093150 2.747379 4.131053 4.134698 5.032129 5.063181 6.285665 5.415006 5.016460 4.647870 6.777733 5.520297 7.398659 6.866543 4.290410 4.100116 3.950518 3.486335 3.301765 3.030360 3.118296 4.339215 1.771513 1.764263 0.000000 5.550546 4.910002 6.441450 5.653382 5.240413 5.546030 7.590988 7.048470 2.150963 3.076107 3.462396 2.808383 1.094173 3.318453 4.735635 4.402569 6.556748 5.214981 7.204931 6.698265 6.699437 8.509908 7.628782 9.265232 8.880721 6.438342 6.417504 5.669975 5.586515 4.707684 4.656640 3.826831 3.666518 3.206521 3.788302 2.578487 0.000000 5.508654 4.240736 5.803355 5.582574 4.970019 4.717917 8.348219 7.058550 2.186576 2.832209 2.708586 3.491045 1.090746 2.825872 4.104824 4.080000 6.329989 4.778080 7.223929 6.604761 7.044966 8.436086 8.113790 9.360137 9.222763 7.371788 7.600996 6.502648 6.982945 5.767283 6.040844 3.870477 2.396490 3.781072 4.343202 3.775867 1.772896 0.000000 6.534955 5.926442 7.380570 7.015069 4.913207 4.572735 8.127726 6.153255 2.145369 3.509398 3.073001 2.739159 1.093607 4.108035 4.096694 5.396571 6.084276 6.317371 7.039995 5.966317 6.789222 8.362192 7.933727 9.319156 9.138573 7.146908 7.114439 6.575811 6.476674 5.874478 5.819119 4.326853 3.093192 2.561243 3.762518 3.028369 1.770302 1.765324 0.000000 3.703868 2.333223 3.628586 3.639126 4.811960 5.101748 7.827680 7.720753 2.850708 2.189101 2.854902 4.270901 2.774186 1.084055 4.249412 2.057743 6.245341 2.650669 6.868523 6.976533 6.706218 7.885897 7.573718 8.658322 8.521028 6.939277 7.502029 5.790214 7.031353 5.171092 5.889380 3.109994 2.655263 4.982907 4.741646 4.521725 3.058308 2.183626 3.773891 0.000000 6.168074 8.386902 8.033361 8.816826 2.090309 2.635344 5.798421 3.145600 5.090164 4.788544 4.082944 5.035353 6.457632 5.928352 2.682242 6.494560 1.092092 7.849905 2.166698 2.088766 3.405243 2.645776 4.555013 4.032742 4.817381 6.089592 6.907685 6.008615 7.580650 6.764819 7.515337 4.376219 4.695130 5.200449 4.289955 5.999054 7.239149 6.770906 6.660326 6.590764 0.000000 5.060693 7.901279 7.815470 7.652459 2.567233 4.620964 2.678998 3.710615 4.079998 3.959881 4.254690 3.207536 5.510210 5.253846 3.738360 5.696795 2.685621 7.181450 2.152611 3.038261 1.080682 3.401528 2.147837 3.865239 3.399376 2.533143 3.175864 2.827859 3.915094 3.630467 4.107658 3.102269 5.328066 3.759927 2.128857 3.596466 5.762684 6.254912 5.871984 6.131329 3.736298 0.000000 6.720659 9.716699 8.903211 9.697105 3.871485 5.033813 5.259107 4.570246 6.950450 6.374673 6.105199 6.712747 8.426598 7.391686 4.876988 7.593533 2.744474 8.904116 2.153114 3.661107 3.405052 1.083465 3.872712 2.161185 3.408182 6.062618 7.069825 6.208892 8.077235 7.330492 8.193095 5.645634 6.814018 7.039493 5.750527 7.487176 9.052415 8.786658 8.757248 8.243900 2.413427 4.295862 0.000000 7.127874 10.715190 9.635952 10.189692 5.576303 7.235682 4.518671 6.322753 8.367396 7.638987 7.802156 7.956134 9.882175 8.537365 6.809055 8.435697 4.680037 9.676229 3.387154 5.523726 3.868144 2.151798 3.385525 1.083570 2.143056 5.710693 6.798871 6.069578 8.023586 7.413189 8.292896 6.690134 8.636728 8.452199 6.896685 8.475413 10.295660 10.325984 10.340745 9.532688 4.722702 4.948794 2.487697 0.000000 6.568371 10.389244 9.455794 9.482292 5.901684 7.983555 2.582952 6.808507 8.046037 7.368473 7.920830 7.412972 9.501364 8.235738 7.249456 8.032131 5.383011 9.269584 3.869195 6.100732 3.394812 3.413200 2.146824 2.162703 1.083322 3.923776 4.954780 4.529976 6.249329 5.917359 6.657429 6.301325 8.899475 8.043983 6.365615 7.620282 9.656654 10.087777 10.033716 9.295201 5.883673 4.285358 4.312057 2.486709 0.000000 7.079245 9.952145 10.014523 9.147484 6.110321 8.026835 2.601468 6.301818 6.480331 6.603251 7.281584 5.234984 7.510373 7.643468 7.127429 7.879696 6.189342 9.177086 5.361759 6.125635 4.019845 6.194293 3.643611 5.929091 4.767971 2.141936 1.083338 3.401115 2.168487 3.878222 3.410974 5.802353 8.343946 5.683929 4.575733 4.826638 7.264649 8.451282 7.812058 8.475921 7.236219 3.598366 7.236686 6.833761 4.946874 0.000000 2.996479 6.576859 6.053595 5.584857 4.264234 6.433752 2.651221 6.660852 4.909276 4.023291 5.173568 4.654244 6.139888 4.577733 5.290842 4.285293 4.885635 5.511137 4.073529 5.806283 3.098221 4.751815 2.878334 4.623006 3.775530 2.146648 3.400615 1.082873 3.875703 2.162561 3.407688 3.010994 6.109599 5.646787 3.957209 4.600177 6.068213 6.639469 6.928473 5.629440 5.644713 3.042110 5.673798 5.489976 4.166913 4.281760 0.000000 7.099950 9.131373 9.664509 8.394829 6.750216 8.396644 4.538623 7.287690 5.896383 6.290385 7.112467 4.728688 6.474833 7.117657 7.420079 7.460283 7.281092 8.583667 6.844085 7.170887 5.532092 7.935800 5.527826 7.913026 6.823262 3.381578 2.148120 3.876946 1.083952 3.399330 2.153880 5.796244 8.052800 5.177833 4.584383 3.875197 5.921265 7.449197 6.756624 7.735407 8.362302 4.728316 8.931103 8.901111 7.100831 2.495081 4.959618 0.000000 3.018073 5.229903 5.431965 4.223894 5.114262 6.863601 4.565105 7.583356 4.082349 3.455071 4.904363 4.057088 4.796384 3.601592 5.652190 3.424592 6.189145 4.429780 5.871324 6.880961 4.888837 6.852302 5.047210 6.975231 6.161870 3.383755 3.878752 2.145165 3.398599 1.083669 2.155238 2.967791 5.677185 5.119926 3.947815 3.574717 4.353331 5.281921 5.692368 4.408983 7.007388 4.305166 7.700531 7.904111 6.576116 4.961817 2.488958 4.297015 0.000000 5.465783 6.889911 7.612571 6.127113 6.314319 7.853994 5.257932 7.866347 4.692406 4.864106 5.999144 4.101236 5.013556 5.278645 6.745598 5.515650 7.273145 6.429124 7.044112 7.497419 5.867158 8.196401 6.052551 8.325051 7.358528 3.857771 3.402843 3.399704 2.152998 2.153902 1.083720 4.593935 6.783778 4.866143 4.275094 3.116986 4.252949 5.798855 5.589062 5.792384 8.255966 5.010178 9.116748 9.330312 7.733356 4.309172 4.304463 2.483132 2.483244 0.000000 C23H19ClF3NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 430.6992095999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;8;5;6;7;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1625,-1.2059,-1.6133;5.4909,.4614,-.3489;4.9474,-.1724,-2.3559;5.0771,-1.6333,-.7573;-1.1053,1.8983,-.3397;-.6969,4.0901,-.0075;-3.0489,-2.6914,-.2253;-3.9327,3.0764,1.1608;1.0349,1.5972,1.8885;1.4218,1.0325,.5342;.9495,2.4898,.6487;-.2272,1.0527,2.5294;2.1039,1.967,2.8986;2.8125,.7768,.1576;-.3386,2.9304,.0761;3.2325,-.141,-.7143;-2.4492,2.1602,-.8036;4.6798,-.3648,-1.0385;-2.9891,.8352,-1.3025;-3.2653,2.6866,.3037;-2.8153,-.2915,-.4983;-3.6117,.7359,-2.5439;-3.2258,-1.5326,-.9671;-4.0602,-.514,-2.9792;-3.8624,-1.6525,-2.2032;-2.0275,-2.7025,.733;-2.3715,-2.9534,2.0552;-.7017,-2.5047,.3517;-1.3621,-3.0075,3.0186;.2954,-2.549,1.3227;-.0313,-2.8013,2.6568;.6893,.3608,.1074;1.7057,3.2624,.5891;-.6793,1.8136,3.1726;-.9676,.7361,1.7975;.0251,.1883,3.1492;2.4292,1.0738,3.4404;2.9786,2.4319,2.442;1.6909,2.6721,3.6254;3.5808,1.3827,.6241;-2.4331,2.9082,-1.5992;-2.3399,-.2027,.4681;-3.737,1.6147,-3.165;-4.5471,-.605,-3.9429;-4.1816,-2.6294,-2.5457;-3.4126,-3.0963,2.3186;-.4669,-2.3037,-.6861;-1.6219,-3.2011,4.053;1.3276,-2.3845,1.0367;.7479,-2.8326,3.4094; 0.1690469 0.0980254 0.0868041 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= 1388 RedAO= T EigKep= 1.06D-06 NBF= 1388 NBsUse= 1382 1.00D-06 EigRej= 9.34D-07 NBFU= 1382 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= 1561 1561 1561 1561 1561 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1928.49688655116 -1928.54596951037 -0.049082959212 -1928.59515478558 -0.049185275205 -1928.59590570243 -0.000750916854 -1928.59599887905 -0.000093176622 -1928.59600482445 -0.000005945393 -1928.59600642499 -0.000001600546 -1928.59600652713 -0.000000102139 -1928.59600654921 -0.000000022079 -1928.59600654941 -0.000000000200 -1928.59600654980 -0.000000000385 -1928.59600655019 -0.000000000396 -1928.59600655 12 1.921202717256e+03 -1.115802251063e+04 3.992545553961e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1410595977 LenY= 1408116927 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. PT47022.800S 2024-10-10T07:18:56.000 -101.57096 -24.72870 -24.72270 -24.72252 -19.19284 -19.17228 -19.13297 -14.33387 -10.44373 -10.32435 -10.29017 -10.25499 -10.24749 -10.23934 -10.23431 -10.21178 -10.21131 -10.20531 -10.20213 -10.20057 -10.18475 -10.18319 -10.18198 -10.18186 -10.17960 -10.17927 -10.17858 -10.17820 -10.17462 -10.16013 -10.15735 -9.48565 -7.24963 -7.24075 -7.24048 -1.32695 -1.24254 -1.23640 -1.13164 -1.08380 -1.04300 -0.93168 -0.90831 -0.89064 -0.87842 -0.86116 -0.81547 -0.79454 -0.76879 -0.75605 -0.75233 -0.74804 -0.73621 -0.72355 -0.69378 -0.67615 -0.64618 -0.63785 -0.62468 -0.61807 -0.61246 -0.60766 -0.60600 -0.59031 -0.56250 -0.55445 -0.55095 -0.54469 -0.51984 -0.50701 -0.50620 -0.49362 -0.48820 -0.48767 -0.48275 -0.47938 -0.47709 -0.46788 -0.45878 -0.45405 -0.45142 -0.44682 -0.44458 -0.44082 -0.43155 -0.42861 -0.42857 -0.42320 -0.41889 -0.41511 -0.40703 -0.40258 -0.39727 -0.39570 -0.38663 -0.38300 -0.38127 -0.38032 -0.37481 -0.37054 -0.36603 -0.36299 -0.35689 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0.60014 0.60128 0.60410 0.60649 0.61023 0.61046 0.61482 0.61727 0.61995 0.62320 0.62484 0.62824 0.63011 0.63336 0.63701 0.64005 0.64472 0.64541 0.65180 0.65647 0.65779 0.65995 0.66190 0.66605 0.66754 0.66817 0.67032 0.67703 0.67844 0.68263 0.68874 0.68962 0.69529 0.69740 0.70095 0.70367 0.70793 0.71295 0.71756 0.71950 0.72042 0.72849 0.73381 0.73536 0.73872 0.74364 0.74484 0.74834 0.74984 0.75418 0.75545 0.75708 0.76101 0.76372 0.76657 0.77375 0.77490 0.77863 0.78364 0.78946 0.79291 0.79450 0.79984 0.80290 0.80323 0.80990 0.81356 0.81421 0.82163 0.82352 0.82533 0.83198 0.83388 0.83752 0.84184 0.84559 0.85107 0.85332 0.86214 0.86498 0.87177 0.87250 0.87598 0.88168 0.88951 0.89493 0.89754 0.90352 0.90830 0.91436 0.91564 0.91883 0.92513 0.92815 0.93237 0.93619 0.94173 0.94505 0.95473 0.96107 0.96256 0.96877 0.97415 0.97753 0.98898 0.98949 0.99599 0.99797 0.99960 1.00715 1.00874 1.01610 1.01700 1.02339 1.02586 1.02765 1.03622 1.04308 1.04636 1.05900 1.06312 1.06636 1.06881 1.07090 1.07890 1.08369 1.08580 1.09143 1.09584 1.09806 1.10482 1.10701 1.11399 1.12051 1.12187 1.12449 1.12785 1.13175 1.13672 1.14003 1.14340 1.15080 1.15270 1.15758 1.16125 1.16396 1.16798 1.17131 1.17525 1.17633 1.17977 1.18180 1.18428 1.19361 1.19523 1.19901 1.20318 1.20743 1.21054 1.21511 1.21884 1.22449 1.22762 1.22986 1.23367 1.23729 1.24129 1.24204 1.24611 1.24817 1.25141 1.25291 1.25469 1.26091 1.26149 1.26570 1.27035 1.27233 1.27718 1.28201 1.28665 1.29246 1.29371 1.29493 1.29644 1.29915 1.29996 1.30736 1.31147 1.31444 1.31657 1.32146 1.32482 1.32914 1.33051 1.33277 1.33408 1.33585 1.34201 1.34577 1.35165 1.35638 1.35746 1.35982 1.36303 1.36905 1.37274 1.37322 1.37814 1.38006 1.38195 1.38606 1.39005 1.39299 1.39933 1.40113 1.40251 1.40591 1.40756 1.41185 1.41730 1.41944 1.42147 1.42514 1.42753 1.43259 1.43466 1.43676 1.44277 1.44530 1.44821 1.44916 1.45413 1.45548 1.45854 1.46274 1.46686 1.46820 1.47409 1.47890 1.48278 1.48602 1.48845 1.49487 1.49695 1.50213 1.50506 1.51103 1.51344 1.51891 1.52441 1.52683 1.52977 1.53769 1.53919 1.54398 1.54779 1.55348 1.55478 1.55991 1.56704 1.57196 1.57725 1.58050 1.58375 1.59399 1.59555 1.60347 1.60953 1.61223 1.61598 1.62002 1.62616 1.63564 1.63706 1.64172 1.64902 1.65018 1.65626 1.66275 1.66585 1.66683 1.67869 1.67966 1.69001 1.69441 1.69743 1.69993 1.70749 1.70886 1.71896 1.72062 1.72463 1.72544 1.73378 1.73721 1.74551 1.75052 1.75382 1.76787 1.76816 1.77196 1.77778 1.78552 1.79358 1.80123 1.81098 1.81734 1.82146 1.83014 1.83774 1.84083 1.85646 1.85889 1.86594 1.86871 1.87173 1.87553 1.88528 1.88870 1.89763 1.90067 1.90261 1.91321 1.91967 1.92592 1.93482 1.93746 1.94019 1.95392 1.95656 1.96273 1.97322 1.97660 1.98048 1.99000 1.99147 2.00114 2.00651 2.01337 2.01534 2.02366 2.03865 2.03972 2.04849 2.06028 2.06390 2.07464 2.07718 2.08041 2.08435 2.09022 2.09750 2.10038 2.10510 2.11547 2.11687 2.12284 2.14132 2.14492 2.15227 2.15459 2.16089 2.17199 2.17595 2.18462 2.19773 2.20745 2.21065 2.21157 2.21421 2.22918 2.24072 2.24552 2.24795 2.25595 2.26269 2.27451 2.28298 2.28862 2.29570 2.30148 2.31614 2.32931 2.33932 2.35224 2.35853 2.37067 2.37636 2.38854 2.38993 2.40023 2.40353 2.40560 2.41687 2.42329 2.42834 2.43008 2.44048 2.44452 2.45184 2.45834 2.46582 2.47672 2.48243 2.48637 2.49483 2.49945 2.50536 2.52130 2.53721 2.54343 2.55102 2.55398 2.56130 2.56544 2.58610 2.61087 2.61231 2.62871 2.63433 2.64323 2.65564 2.67383 2.67475 2.68757 2.69855 2.71057 2.71585 2.72118 2.73704 2.75046 2.75270 2.76187 2.76633 2.78663 2.79835 2.80588 2.80907 2.81558 2.81931 2.82340 2.82890 2.83886 2.84488 2.84877 2.85493 2.85975 2.86497 2.87469 2.88264 2.88794 2.89249 2.89533 2.89911 2.90036 2.90510 2.91676 2.92021 2.92279 2.92820 2.93067 2.93624 2.94113 2.94883 2.95564 2.95712 2.96056 2.96603 2.97559 2.97692 2.98583 2.98818 2.99376 3.00399 3.00907 3.01121 3.01435 3.02159 3.03110 3.03449 3.04385 3.04876 3.05224 3.05452 3.06189 3.06808 3.07749 3.08851 3.09453 3.09727 3.10800 3.11388 3.11921 3.12230 3.12684 3.13495 3.14160 3.14351 3.15239 3.15999 3.16757 3.16800 3.17537 3.18560 3.19116 3.19349 3.20630 3.21235 3.21735 3.22322 3.22777 3.23464 3.23999 3.24897 3.25487 3.25876 3.25937 3.26668 3.27274 3.27666 3.28319 3.28656 3.29087 3.29809 3.30484 3.30720 3.32166 3.32250 3.32571 3.32827 3.32996 3.33340 3.34121 3.34247 3.35556 3.36044 3.36358 3.37295 3.37862 3.38782 3.39371 3.39721 3.40942 3.41062 3.41744 3.42422 3.42750 3.43239 3.43790 3.44216 3.45539 3.45741 3.46256 3.46790 3.47943 3.48970 3.49785 3.50579 3.51171 3.51965 3.53047 3.53349 3.53924 3.54474 3.54987 3.55412 3.56022 3.57207 3.57899 3.58230 3.58922 3.59235 3.60010 3.60540 3.61122 3.61596 3.61870 3.62735 3.63518 3.64517 3.65182 3.65812 3.66065 3.66443 3.67201 3.68122 3.68520 3.68900 3.69853 3.70493 3.71524 3.71602 3.71856 3.72820 3.73325 3.74880 3.75201 3.77035 3.77494 3.77951 3.78604 3.80142 3.80518 3.80831 3.81581 3.82379 3.82819 3.82985 3.84923 3.86030 3.87195 3.87528 3.88180 3.89607 3.90879 3.91815 3.92703 3.93018 3.94353 3.96772 3.97041 3.99347 3.99662 4.00756 4.01736 4.02376 4.02782 4.05664 4.07646 4.08708 4.10925 4.12601 4.13404 4.15786 4.16081 4.16836 4.18678 4.19200 4.20081 4.20683 4.21903 4.22741 4.22871 4.23368 4.24507 4.24696 4.26541 4.27402 4.27928 4.28576 4.30347 4.31073 4.32272 4.32407 4.33688 4.34024 4.34903 4.35510 4.35658 4.36178 4.36419 4.37415 4.38349 4.38463 4.38958 4.39782 4.40442 4.41058 4.41738 4.42508 4.43593 4.44246 4.44929 4.45171 4.45751 4.46490 4.47247 4.47845 4.48890 4.49916 4.50156 4.50612 4.51377 4.51667 4.52255 4.52839 4.54349 4.54731 4.55832 4.56351 4.56734 4.57443 4.57676 4.58527 4.59267 4.60383 4.60969 4.62004 4.62173 4.62678 4.63054 4.63486 4.63874 4.64358 4.65938 4.66637 4.68433 4.68836 4.70771 4.70931 4.71525 4.72667 4.73660 4.74079 4.74759 4.75498 4.75979 4.76919 4.77905 4.78083 4.78830 4.79637 4.81191 4.82860 4.83476 4.85189 4.85780 4.86554 4.87302 4.89905 4.90588 4.91156 4.91880 4.92401 4.95240 4.95934 4.99045 5.00091 5.02160 5.04788 5.05763 5.07811 5.09854 5.13635 5.14707 5.16290 5.17219 5.18597 5.19679 5.22281 5.23121 5.25509 5.25989 5.27201 5.28699 5.29883 5.32459 5.33121 5.35715 5.37944 5.38106 5.41885 5.43916 5.46297 5.47352 5.49701 5.50645 5.52855 5.55503 5.57920 5.59779 5.60789 5.62260 5.63638 5.65903 5.67753 5.68924 5.71027 5.73971 5.76941 5.77420 5.77602 5.77951 5.80982 5.81623 5.82890 5.85551 5.86024 5.89004 5.91007 5.91861 5.92603 5.94416 5.94798 5.95968 5.98328 5.99114 5.99754 5.99932 6.01716 6.02212 6.11298 6.14233 6.21412 6.24048 6.27036 6.33338 6.37668 6.44977 6.45631 6.49847 6.50435 6.51283 6.51453 6.52849 6.57979 6.58909 6.59378 6.59611 6.59923 6.60952 6.62062 6.62164 6.65455 6.66304 6.68456 6.71075 6.72529 6.73143 6.75696 6.77359 6.80172 6.80381 6.83444 6.83948 6.86855 6.91654 6.92688 7.03520 7.08875 7.09530 7.10630 7.11119 7.11987 7.13588 7.14076 7.14979 7.16647 7.17868 7.18123 7.20186 7.20550 7.22507 7.24038 7.25465 7.25959 7.26391 7.28231 7.28346 7.29145 7.29820 7.30914 7.31838 7.32086 7.32728 7.32960 7.33810 7.34231 7.35618 7.36435 7.37481 7.38494 7.38631 7.40230 7.41284 7.41906 7.43518 7.45114 7.45324 7.45830 7.45955 7.46792 7.47090 7.47868 7.50586 7.51249 7.51997 7.53660 7.55898 7.56611 7.57319 7.60897 7.61411 7.63272 7.63840 7.64113 7.64965 7.65246 7.67444 7.67781 7.69355 7.70032 7.71267 7.71656 7.72705 7.76498 7.79711 7.82504 7.86615 7.86990 7.88594 7.89623 7.91951 7.93439 7.95234 7.95680 7.96202 7.96901 7.97221 7.97734 7.98133 8.01272 8.02214 8.03004 8.04618 8.07230 8.08377 8.09645 8.11383 8.12296 8.13443 8.17669 8.19248 8.22850 8.24181 8.24899 8.27052 8.28769 8.29775 8.31275 8.32940 8.36361 8.38051 8.42467 8.46739 8.47368 8.50255 8.51314 8.56469 8.60121 8.63307 8.71104 8.71904 8.75062 8.89897 8.90630 9.04450 9.08913 9.12380 9.38497 9.39723 10.13451 10.20750 10.21117 10.88544 10.89327 11.19308 14.40115 14.44146 14.46948 14.48155 14.49901 14.50836 14.58913 14.62777 14.68002 14.80758 14.97891 15.03644 15.11159 15.11755 15.24232 19.27848 19.27913 19.30442 19.33465 19.33912 19.34784 19.35647 19.36150 19.39191 19.43494 19.45039 19.45067 19.61623 19.83971 19.84989 23.97721 24.10573 24.23095 24.35299 24.45150 24.47032 24.58757 24.60812 24.66576 24.77864 24.96521 24.97386 24.98209 24.99199 25.13230 25.24963 25.38791 25.39686 25.40402 25.41388 25.73949 25.80359 25.81148 26.25318 26.98148 28.34933 37.00955 50.26681 50.29329 50.48618 66.96266 67.01941 67.03330 216.17273 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Cl F F F O O O N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.425074 -0.519593 -0.457767 -0.456009 -0.312082 -0.813344 -0.852780 -1.198937 -0.004556 0.634251 -0.412667 -0.565887 -0.454215 0.163071 0.653979 -0.597545 0.486726 1.644659 1.054190 0.749849 -0.628223 -0.776340 0.359940 -0.052556 -0.353277 0.322842 -0.400626 -0.090175 -0.095040 0.278560 -0.397377 0.265499 0.156303 0.163207 0.280308 0.182601 0.161176 0.166938 0.155504 0.178943 0.185844 0.276895 0.164900 0.158813 0.162151 0.163224 0.183305 0.158081 0.198873 0.153438 -0.00000 1.6523 -1.8209 0.5385 2.5171 -209.9494 -215.3852 -169.8686 22.7317 29.6322 -11.2353 -11.5484 -16.9841 28.5325 22.7317 29.6322 -11.2353 88.1640 -92.3696 -16.3864 105.5120 -25.7449 -41.2374 -11.6909 -17.9711 -35.9133 46.3809 -10139.7370 -5636.6635 -3029.7055 387.8922 363.0354 216.9863 -55.7473 81.8257 -75.9065 -2521.2283 -1964.3564 -1247.2359 -158.2708 121.5132 77.2305 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES19 APULGAR 2024-10-10T00:00:00.000 0 Single Point Cyhalothrin CONF283 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1928.5960066 RMSD=4.199e-09 Dipole=0.86001,0.4584908,-0.1756615 Quadrupole=-15.6767606,-2.0151427,17.6919033,-15.9918705,-25.3900771,-0.7308181 PG=C01 [X(C23H19Cl1F3N1O3)] 0 2.2604597694 0.6442218131 1.6254880888 0 4.9571790925 -2.0663162616 0.7103737419 0 4.5010941875 -1.178596134 2.6414689047 0 5.21180673 0.0707574788 1.0165161206 0 -1.7306136012 -1.3241593104 0.164924524 0 -2.0272496691 -3.547068562 -0.0628270513 0 -2.077027895 3.6310606544 -0.2604312305 0 -4.6685101674 -1.6235931133 -1.5416922211 0 0.5499938589 -1.8489579551 -1.8745101723 0 0.9976780304 -1.3604723714 -0.5094112849 0 0.090579122 -2.5952990315 -0.6203661856 0 -0.4185178696 -0.9681731298 -2.6403674472 0 1.5139197565 -2.5973278061 -2.7749006473 0 2.3649061105 -1.5401444588 -0.0198836182 0 -1.3091209217 -2.5688723393 -0.1500193313 0 2.9930679465 -0.7557590296 0.8570652598 0 -3.1174344432 -1.1171858923 0.5166407743 0 4.4073765544 -0.9866632993 1.3003567191 0 -3.23656448 0.3371466114 0.9253154374 0 -3.9759275576 -1.4184854931 -0.6416006281 0 -2.6502475581 1.3016316227 0.1054238012 0 -3.8833309051 0.7005141247 2.1034596875 0 -2.672048091 2.6335407153 0.4980383678 0 -3.9356491368 2.0509541923 2.4591787939 0 -3.3250127532 3.0206296577 1.6691064811 0 -1.0390720866 3.2612005684 -1.1250304282 0 -1.1857910489 3.5325684229 -2.4793940612 0 0.1203760664 2.6734306432 -0.6227321858 0 -0.1448689736 3.2069467997 -3.3514403696 0 1.1470051893 2.3419325933 -1.5031476447 0 1.0180564468 2.6083993421 -2.8678814693 0 0.4915657343 -0.4670767286 -0.1693931061 0 0.5509029336 -3.5637921099 -0.4707863876 0 -1.0431801815 -1.5808151807 -3.2972385831 0 -1.0689826634 -0.3908642941 -1.9864811838 0 0.1438060901 -0.2662580852 -3.2617232264 0 2.148658357 -1.8869132432 -3.3130762724 0 2.156030248 -3.2898010022 -2.2290973568 0 0.9502374604 -3.1744206195 -3.5132782447 0 2.9290471667 -2.3849831697 -0.3982578027 0 -3.4018199579 -1.784405432 1.3331007949 0 -2.1592143286 1.0108049615 -0.8122793967 0 -4.3304732102 -0.0555139931 2.7377947725 0 -4.436691217 2.3473504598 3.3730882409 0 -3.3365523572 4.0662377066 1.9522276681 0 -2.1028630105 3.9845146151 -2.8376469477 0 0.2008689477 2.467783562 0.4373826401 0 -0.2516750305 3.4136779255 -4.4101219606 0 2.0471532232 1.8737544279 -1.1225142072 0 1.8187939231 2.3466217948 -3.5496009394