Gaussian 16 GINC-HAMILTON20 APULGAR Optimization Tetramethrin_1R CONF170 water EM64L-G16RevC.01 9-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 49 49 89 89 678 (5D, 7F) 6-311+G(d,p) 141 141 C1[X(C19H25NO4)] C1[X(C19H25NO4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 306.2075999999998 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;5;1;2;3;4;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/rA:49nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1793,.6709,-.0265;1.7765,2.1214,.5403;-2.4124,.2302,2.158;-2.3459,1.3968,-2.2321;-2.0822,1.0699,.0359;3.5544,.0617,-1.0642;3.7737,-.1103,.4081;2.361,-.1046,-.1352;3.8608,1.3991,-1.6909;3.8311,-1.0999,-1.9863;4.3075,-1.3658,.9817;1.4559,1.0155,.1667;5.4555,-1.499,1.6527;-.8093,1.6713,.2199;5.8837,-2.8329,2.1859;6.4112,-.379,1.9269;-3.976,-.2004,.3594;-3.9576,.1449,-.9291;-5.0456,-.991,1.015;-4.9938,-.2179,-1.9254;-6.2738,-1.0352,.1045;-5.8959,-1.3113,-1.35;-2.7656,.3519,1.0118;-2.7335,.94,-1.1863;4.0583,.8022,.9224;1.87,-1.0694,-.2002;4.8806,1.391,-2.0799;3.7893,2.2287,-.9914;3.1926,1.6031,-2.5297;3.5418,-2.0585,-1.5574;4.8959,-1.1491,-2.2227;3.2894,-.9797,-2.9262;3.7035,-2.2557,.8301;-.6974,2.502,-.476;-.734,2.0491,1.2388;6.0505,-2.7887,3.2651;6.8314,-3.1459,1.7406;5.1461,-3.6107,1.9905;6.104,.5734,1.501;7.3984,-.6169,1.5239;6.546,-.2389,3.0018;-4.6753,-2.0011,1.2165;-5.2942,-.5608,1.9876;-5.5768,.6741,-2.1758;-4.5278,-.5444,-2.8578;-6.9655,-1.7985,.4624;-6.8007,-.0791,.1673;-6.7953,-1.3993,-1.9605;-5.3789,-2.2727,-1.412; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6500903/Gau-2679606.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6500903/" 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 Tetramethrin_1R CONF170 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 3 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 19 20 20 20 21 21 21 22 22 12 14 12 23 24 14 23 24 7 8 9 10 8 11 25 12 26 27 28 29 30 31 32 13 33 15 16 34 35 36 37 38 39 40 41 18 19 23 20 24 21 42 43 22 44 45 22 46 47 48 49 1.3363 1.4279 1.2105 1.2055 1.2053 1.4198 1.3911 1.3909 1.4984 1.5216 1.5084 1.5087 1.5136 1.48 1.0854 1.4714 1.0846 1.0915 1.0876 1.0916 1.0893 1.0919 1.0914 1.3363 1.0862 1.499 1.4976 1.0895 1.0892 1.0929 1.0929 1.0896 1.0877 1.0926 1.0924 1.334 1.4828 1.4819 1.4826 1.4822 1.5295 1.0946 1.0922 1.5298 1.0946 1.0923 1.528 1.0905 1.0935 1.0905 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A87 A88 A89 A90 A91 A92 A93 A94 12 14 14 23 7 7 8 8 9 6 6 8 8 11 6 6 7 7 12 6 6 6 27 27 28 6 6 6 30 30 31 7 7 13 1 1 2 11 11 15 1 1 1 5 5 34 13 13 13 36 36 37 13 13 13 39 39 40 18 18 19 17 17 20 17 17 17 21 21 42 18 18 18 22 22 44 19 19 19 22 22 46 20 20 20 21 21 48 3 3 5 4 4 5 1 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 14 23 24 24 9 10 9 10 10 11 25 11 25 25 12 26 12 26 26 27 28 29 28 29 29 30 31 32 31 32 32 13 33 33 2 8 8 15 16 16 5 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 19 23 23 20 24 24 21 42 43 42 43 43 22 44 45 44 45 45 22 46 47 46 47 47 21 48 49 48 49 49 5 17 17 5 18 18 117.1141 124.6175 124.9787 109.7693 118.701 119.0351 120.6553 115.6517 113.0468 122.0689 114.0489 118.6149 114.3055 115.7837 121.6423 114.5617 120.2234 116.1506 114.2712 109.3448 113.3132 111.1354 107.2339 107.4287 108.1483 112.8437 110.2313 110.5179 107.7346 107.7085 107.613 126.0865 116.1318 117.7803 122.2246 111.2015 126.5736 120.8475 124.443 114.7076 107.5531 110.6596 110.8923 109.4041 109.2808 109.0205 111.0368 110.9554 112.2107 106.3531 108.0147 108.027 113.7646 110.2597 110.7845 107.5414 107.9314 106.2237 125.0986 108.5125 126.385 125.1763 108.5331 126.2903 109.356 109.2354 110.359 110.7671 111.0207 106.0525 109.5259 109.0623 110.3993 110.7562 111.0389 105.9963 111.9162 109.5246 109.1151 110.0505 109.3814 106.7101 112.0078 109.4766 109.1685 110.0886 109.2558 106.6953 125.1153 128.3415 106.5425 125.2028 128.2771 106.52 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 14 14 12 12 12 23 23 23 24 24 24 14 14 24 24 14 14 23 23 9 9 10 10 9 9 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 11 11 25 25 6 6 8 8 25 25 6 6 7 7 26 26 7 7 33 33 11 11 11 16 16 16 11 11 11 15 15 15 19 19 23 23 18 18 18 23 23 23 18 18 19 19 17 17 17 24 24 24 17 17 20 20 17 17 17 42 42 42 43 43 43 18 18 18 44 44 44 45 45 45 19 19 19 46 46 46 47 47 47 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 12 12 14 14 14 14 14 14 14 14 14 23 23 23 23 24 24 24 24 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 19 19 19 19 19 19 23 23 23 23 20 20 20 20 20 20 24 24 24 24 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 2 8 5 34 35 1 34 35 1 34 35 3 17 3 17 4 18 4 18 11 25 11 25 12 26 12 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 12 26 12 26 13 33 13 33 13 33 1 2 1 2 1 2 15 16 15 16 36 37 38 36 37 38 39 40 41 39 40 41 20 24 20 24 21 42 43 21 42 43 3 5 3 5 22 44 45 22 44 45 4 5 4 5 22 46 47 22 46 47 22 46 47 21 48 49 21 48 49 21 48 49 20 48 49 20 48 49 20 48 49 0.3391 -179.5055 -176.4004 64.1489 -56.9653 84.7551 -154.9965 -35.7029 -85.1685 35.0799 154.3735 5.5852 -174.6993 176.8229 -3.4616 -5.1685 174.6851 -176.3674 3.4862 -141.9072 5.4111 2.6209 149.9393 1.0388 145.3798 -141.0972 3.2438 93.7018 -25.8499 -147.8703 164.1257 44.574 -77.4464 -52.8365 -172.3881 65.5915 37.7157 -82.7832 158.3843 -30.8846 -151.3834 89.784 -175.8681 63.633 -55.1995 136.1552 -8.5312 -6.0374 -150.7238 117.6513 -61.8995 -170.7962 9.6529 -29.1448 151.3043 128.9936 -50.8427 -160.748 19.4157 -15.4418 164.7219 179.9439 -0.5847 -0.5119 178.9596 -123.2095 118.7355 -2.2162 57.2703 -60.7847 178.2636 -1.7005 -122.6019 120.0986 177.8 56.8987 -60.4009 -0.8144 179.3695 179.8602 0.0442 -14.6271 106.7461 -137.0311 164.5782 -74.0486 42.1742 -178.2266 2.0701 2.4591 -177.2442 -13.5478 107.8093 -136.114 166.2358 -72.407 43.6697 177.7045 -2.1432 -2.109 178.0434 44.28 166.6081 -76.9193 -76.1618 46.1663 162.6389 166.2872 -71.3847 45.088 43.2634 165.6682 -77.8736 -77.0663 45.3385 161.7966 165.448 -72.1472 44.311 -61.52 176.4244 59.5667 176.4527 54.397 -62.4607 59.5253 -62.5304 -179.3881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 702 A 678 A 1064 702 2026.2343871806 49 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= 678 RedAO= T EigKep= 1.58D-06 NBF= 678 NBsUse= 677 1.00D-06 EigRej= 8.70D-07 NBFU= 677 Berny optimization. local minimum Step number 17 out of a maximum of 283 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00141 0.00182 0.00198 0.00652 0.00657 0.00667 0.00771 0.01085 0.01210 0.01316 0.01387 0.01405 0.01417 0.01436 0.01483 0.01611 0.01811 0.02047 0.02074 0.02188 0.02390 0.02519 0.02855 0.02988 0.02996 0.03070 0.03794 0.04246 0.04467 0.04480 0.04861 0.04923 0.05014 0.05316 0.05551 0.05585 0.05846 0.05889 0.05921 0.05956 0.06867 0.07067 0.07073 0.07114 0.07363 0.07474 0.07516 0.08191 0.08209 0.09129 0.09191 0.09202 0.09801 0.10076 0.11122 0.11321 0.12204 0.12579 0.13788 0.15132 0.15823 0.15987 0.15997 0.16000 0.16004 0.16006 0.16011 0.16014 0.16045 0.16131 0.16162 0.16283 0.16495 0.18146 0.18622 0.18752 0.19723 0.22479 0.22737 0.23466 0.23990 0.24068 0.24358 0.24863 0.24937 0.24999 0.25035 0.25063 0.25280 0.25686 0.27111 0.28377 0.28711 0.28794 0.29692 0.30476 0.31273 0.31809 0.32512 0.32589 0.33016 0.33336 0.33461 0.33808 0.34263 0.34287 0.34414 0.34423 0.34436 0.34483 0.34493 0.34508 0.34541 0.34549 0.34593 0.34615 0.34641 0.34673 0.34732 0.34755 0.34820 0.34866 0.34889 0.34907 0.35008 0.35097 0.35254 0.35282 0.35481 0.35664 0.35771 0.37164 0.43527 0.44247 0.45914 0.54105 0.55138 0.60476 0.94055 1.01402 1.02330 -2.10772698e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 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 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 2.56370 2.74632 2.30589 2.29666 2.29666 2.69317 2.65472 2.65474 2.85047 2.90612 2.86463 2.86690 2.90016 2.79674 2.04820 2.77817 2.04607 2.06845 2.05931 2.06897 2.06112 2.06906 2.06783 2.53779 2.05399 2.84927 2.84653 2.05578 2.05608 2.07235 2.07224 2.06434 2.05978 2.07180 2.07184 2.53691 2.81537 2.81288 2.81509 2.81278 2.91069 2.07322 2.06756 2.91080 2.07324 2.06762 2.90601 2.06446 2.07073 2.06444 2.07076 2.02482 2.17670 2.17568 1.90945 2.06046 2.09737 2.09143 2.01756 1.97449 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1.92067 1.92274 1.88502 1.88751 1.85709 2.18295 1.89577 2.20446 2.18280 1.89585 2.20451 1.91401 1.89880 1.91999 1.93265 1.94311 1.85411 1.91335 1.89958 1.91968 1.93189 1.94377 1.85444 1.95205 1.91200 1.90069 1.92361 1.90319 1.87032 1.95130 1.91205 1.90086 1.92354 1.90389 1.87027 2.17607 2.24663 1.86047 2.17612 2.24647 1.86060 -0.00166 -3.14048 3.13588 1.05586 -1.06648 1.44906 -2.75667 -0.62862 -1.44846 0.62899 2.75704 0.14731 -2.99773 3.07656 -0.06848 -0.14535 2.99469 -3.07476 0.06528 -2.48622 0.11350 0.05422 2.65393 0.00613 2.53067 -2.45424 0.07030 1.58167 -0.51461 -2.63236 2.80796 0.71168 -1.40607 -0.99929 -3.09557 1.06986 0.65147 -1.45686 2.75620 -0.55836 -2.66669 1.54637 -3.06386 1.11100 -0.95913 2.34639 -0.17835 -0.11165 -2.63639 2.45149 -0.69172 -2.56909 0.57089 -0.13424 3.00574 2.25288 -0.88577 -2.81662 0.32791 -0.27566 2.86887 3.13933 -0.00465 -0.00062 3.13858 -2.11833 2.11004 -0.00475 1.02540 -1.02941 3.13899 -0.00565 -2.12370 2.11718 3.13370 1.01565 -1.02667 -0.01554 3.13357 3.12854 -0.00553 -0.24305 1.87309 -2.38575 2.89562 -1.27143 0.75292 -3.09990 0.04533 0.04423 -3.09373 -0.24808 1.86720 -2.39097 2.88467 -1.28323 0.74178 3.10376 -0.03620 -0.03020 3.11303 0.76219 2.90032 -1.34245 -1.33344 0.80469 2.84511 2.89113 -1.25393 0.78649 0.76675 2.90431 -1.33840 -1.32894 0.80862 2.84910 2.89529 -1.25034 0.79014 -1.07154 3.08066 1.03184 3.08015 0.94917 -1.09965 1.03164 -1.09934 3.13502 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.000503 0.000093 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.123726e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 3 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 19 20 20 20 21 21 21 22 22 12 14 12 23 24 14 23 24 7 8 9 10 8 11 25 12 26 27 28 29 30 31 32 13 33 15 16 34 35 36 37 38 39 40 41 18 19 23 20 24 21 42 43 22 44 45 22 46 47 48 49 1.3567 1.4533 1.2202 1.2153 1.2153 1.4252 1.4048 1.4048 1.5084 1.5379 1.5159 1.5171 1.5347 1.48 1.0839 1.4701 1.0827 1.0946 1.0897 1.0949 1.0907 1.0949 1.0942 1.3429 1.0869 1.5078 1.5063 1.0879 1.088 1.0966 1.0966 1.0924 1.09 1.0964 1.0964 1.3425 1.4898 1.4885 1.4897 1.4885 1.5403 1.0971 1.0941 1.5403 1.0971 1.0941 1.5378 1.0925 1.0958 1.0925 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A87 A88 A89 A90 A91 A92 A93 A94 12 14 14 23 7 7 8 8 9 6 6 8 8 11 6 6 7 7 12 6 6 6 27 27 28 6 6 6 30 30 31 7 7 13 1 1 2 11 11 15 1 1 1 5 5 34 13 13 13 36 36 37 13 13 13 39 39 40 18 18 19 17 17 20 17 17 17 21 21 42 18 18 18 22 22 44 19 19 19 22 22 46 20 20 20 21 21 48 3 3 5 4 4 5 1 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 14 23 24 24 9 10 9 10 10 11 25 11 25 25 12 26 12 26 26 27 28 29 28 29 29 30 31 32 31 32 32 13 33 33 2 8 8 15 16 16 5 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 19 23 23 20 24 24 21 42 43 42 43 43 22 44 45 44 45 45 22 46 47 46 47 47 21 48 49 48 49 49 5 17 17 5 18 18 116.0138 124.7158 124.6573 109.4034 118.0559 120.1704 119.8304 115.5978 113.1297 123.4819 113.2076 119.098 112.537 116.0622 121.6865 114.8519 119.5757 116.9296 114.1408 109.2763 112.5023 110.5826 108.1259 107.8381 108.3775 112.7822 109.9318 109.9553 108.167 107.9923 107.8656 126.7389 115.6678 117.5932 121.9164 111.1367 126.9467 120.7623 125.0503 114.1873 107.5684 109.4897 109.4797 109.7208 109.7636 110.7582 110.6158 110.6694 112.1514 106.4527 108.361 108.3856 113.7826 110.0465 110.1652 108.0037 108.1462 106.4033 125.0736 108.6199 126.3064 125.0652 108.6241 126.3092 109.6645 108.7933 110.0077 110.7323 111.3328 106.2325 109.6274 108.8373 109.9901 110.6893 111.3699 106.2512 111.844 109.5495 108.9018 110.2148 109.0449 107.1611 111.8013 109.5522 108.9112 110.2107 109.0848 107.158 124.6797 128.7227 106.5973 124.6822 128.7133 106.6044 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 14 14 12 12 12 23 23 23 24 24 24 14 14 24 24 14 14 23 23 9 9 10 10 9 9 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 11 11 25 25 6 6 8 8 25 25 6 6 7 7 26 26 7 7 33 33 11 11 11 16 16 16 11 11 11 15 15 15 19 19 23 23 18 18 18 23 23 23 18 18 19 19 17 17 17 24 24 24 17 17 20 20 17 17 17 42 42 42 43 43 43 18 18 18 44 44 44 45 45 45 19 19 19 46 46 46 47 47 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 12 12 14 14 14 14 14 14 14 14 14 23 23 23 23 24 24 24 24 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 19 19 19 19 19 19 23 23 23 23 20 20 20 20 20 20 24 24 24 24 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 2 8 5 34 35 1 34 35 1 34 35 3 17 3 17 4 18 4 18 11 25 11 25 12 26 12 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 12 26 12 26 13 33 13 33 13 33 1 2 1 2 1 2 15 16 15 16 36 37 38 36 37 38 39 40 41 39 40 41 20 24 20 24 21 42 43 21 42 43 3 5 3 5 22 44 45 22 44 45 4 5 4 5 22 46 47 22 46 47 22 46 47 21 48 49 21 48 49 21 48 49 20 48 49 20 48 49 20 48 -0.095 -179.9355 179.6711 60.4939 -61.1059 83.0203 -157.9503 -36.0211 -82.9868 36.0426 157.9717 8.4475 -171.7523 176.2739 -3.9259 -8.3321 171.5769 -176.1672 3.7418 -142.4496 6.5013 3.1072 152.0581 0.3505 144.9951 -140.6176 4.0271 90.6323 -29.4752 -150.8138 160.8935 40.786 -80.5526 -57.2465 -177.3541 61.3073 37.3314 -83.467 157.9233 -31.9859 -152.7842 88.6061 -175.5399 63.6617 -54.948 134.4418 -10.2182 -6.3931 -151.0531 140.4586 -39.635 -147.1986 32.7078 -7.6916 172.2148 129.0789 -50.7518 -161.3835 18.7859 -15.7947 164.3747 179.8693 -0.2671 -0.0355 179.8281 -121.3676 120.9003 -0.2682 58.7549 -58.9773 179.8543 -0.3158 -121.6713 121.3125 179.5557 58.2001 -58.816 -0.8898 179.5386 179.2533 -0.3183 -13.9276 107.3178 -136.6961 165.9042 -72.8505 43.1356 -177.6113 2.5993 2.534 -177.2554 -14.2129 106.9843 -136.9918 165.2833 -73.5195 42.5044 177.8302 -2.074 -1.7347 178.3612 43.6714 166.1773 -76.9157 -76.3985 46.1074 163.0143 165.6515 -71.8426 45.0643 43.9297 166.4033 -76.6865 -76.1439 46.3297 163.2399 165.8868 -71.6396 45.2706 -61.3944 176.5089 59.1206 176.4801 54.3834 -63.0049 59.1094 -62.9873 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0482960594 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 0 306.2075999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;5;1;2;3;4;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/rA:49nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1793,.6709,-.0265;1.7765,2.1214,.5403;-2.4124,.2302,2.158;-2.3459,1.3968,-2.2321;-2.0822,1.0699,.0359;3.5544,.0617,-1.0642;3.7737,-.1102,.4081;2.361,-.1046,-.1352;3.8608,1.3991,-1.691;3.8311,-1.0999,-1.9863;4.3075,-1.3658,.9817;1.4559,1.0155,.1667;5.4555,-1.499,1.6527;-.8093,1.6713,.2199;5.8837,-2.8328,2.1859;6.4112,-.3791,1.9269;-3.9761,-.2004,.3594;-3.9576,.1449,-.9291;-5.0456,-.991,1.015;-4.9938,-.2179,-1.9254;-6.2738,-1.0352,.1045;-5.8959,-1.3113,-1.35;-2.7656,.3519,1.0118;-2.7335,.94,-1.1863;4.0583,.8022,.9224;1.87,-1.0694,-.2002;4.8806,1.391,-2.0799;3.7893,2.2287,-.9914;3.1926,1.6031,-2.5297;3.5418,-2.0585,-1.5574;4.8959,-1.1491,-2.2227;3.2894,-.9797,-2.9262;3.7035,-2.2558,.8301;-.6974,2.502,-.476;-.734,2.0491,1.2388;6.0505,-2.7887,3.2651;6.8314,-3.1459,1.7406;5.1461,-3.6107,1.9905;6.1041,.5734,1.501;7.3984,-.617,1.5239;6.546,-.2389,3.0018;-4.6753,-2.0011,1.2165;-5.2941,-.5608,1.9876;-5.5768,.6741,-2.1758;-4.5278,-.5444,-2.8578;-6.9655,-1.7985,.4624;-6.8007,-.0791,.1673;-6.7953,-1.3993,-1.9605;-5.3789,-2.2727,-1.412; 0.000000 2.230746 0.000000 3.418039 4.872368 0.000000 3.430490 5.020517 4.542907 0.000000 2.297289 4.031079 2.305952 2.306528 0.000000 3.583201 3.158800 6.783315 6.161212 5.830801 0.000000 3.703911 2.997793 6.437840 6.833146 5.985256 1.498434 0.000000 2.317919 2.398495 5.306138 5.367120 4.598949 1.521555 1.513624 0.000000 4.105345 3.137597 7.452040 6.230265 6.197535 1.508425 2.586812 2.632668 0.000000 4.506894 4.580644 7.610839 6.667036 6.615462 1.508707 2.591513 2.564924 2.516624 0.000000 4.712380 4.331437 7.006237 7.888483 6.903292 2.605848 1.479964 2.574299 3.871307 3.017721 0.000000 1.336310 1.210513 4.420963 4.511488 3.540915 2.613230 2.588058 1.471355 3.062971 3.840893 3.803477 0.000000 5.946929 5.280113 8.071425 9.183610 8.125863 3.664871 2.511156 3.836244 4.703392 4.005036 1.336343 4.952519 0.000000 1.427887 2.644147 2.898709 2.906732 1.419803 4.825137 4.920715 3.651065 5.053246 5.837842 5.998806 2.358787 7.165935 0.000000 7.050619 6.642431 8.843504 10.253553 9.127418 4.936319 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11.325766 8.386389 12.349470 6.300214 13.111766 13.019991 2.850983 3.071015 2.160251 2.772246 1.095782 2.159924 4.177443 4.433247 10.988646 8.766611 11.970573 10.825171 10.452245 10.667898 11.960652 10.503394 11.075918 6.739384 6.612073 13.182908 14.156242 12.766228 12.634919 14.069829 13.083681 3.062200 2.424861 2.740861 3.819450 1.760866 0.000000 7.512989 9.599776 6.269172 5.296461 5.718396 10.420561 10.916314 9.399477 10.895568 10.516808 11.546343 8.850326 12.709168 7.104882 13.410200 13.575546 3.863851 3.409823 3.494658 2.166191 2.172333 1.092452 5.331994 4.773999 11.429585 8.832685 11.893260 11.056268 10.294949 10.289560 11.572620 9.960667 11.122962 7.440685 7.732291 13.646663 14.398639 12.910779 13.234674 14.557760 13.807719 3.886555 4.330043 2.431952 2.597780 2.476761 2.514913 0.000000 6.382888 8.586207 5.282192 4.846896 4.923166 9.137814 9.558908 8.077370 9.793194 9.159271 10.055722 7.702526 11.202620 6.245902 11.813395 12.155740 3.069063 2.848455 2.773731 2.160441 2.160452 1.095801 4.427435 4.170703 10.156272 7.397080 10.778067 10.021931 9.291222 8.819015 10.220405 8.685979 9.561541 6.756529 6.884092 12.048199 12.803045 11.265406 11.903771 13.128005 12.386803 2.746077 3.821060 3.062376 2.426800 2.515702 3.060961 1.760837 0.000000 C19H25NO4 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 0 306.2075999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;5;1;2;3;4;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/rA:49nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0988,-.3718,-.5341;1.713,-.9577,-1.9938;-2.19,2.0595,-1.3661;-2.7041,-2.3383,-.2173;-2.1605,-.2419,-1.0557;3.3006,-1.4942,.7096;3.786,-.2245,.0558;2.2817,-.4231,.286;3.407,-2.7864,-.0759;3.461,-1.6912,2.2053;4.4898,.8528,.7869;1.3907,-.618,-.867;5.5317,1.5757,.3447;-.8761,-.5348,-1.5995;6.1468,2.6491,1.2067;6.1887,1.4128,-1.0009;-3.9491,.908,-.127;-4.0979,-.3821,.2135;-4.896,2.0019,.2285;-5.2247,-.9301,1.0192;-6.2215,1.3978,.7291;-5.9868,.225,1.6957;-2.6931,1.0502,-.913;-2.9513,-1.1545,-.3379;4.0689,-.3595,-.9817;1.8338,.1275,1.1036;4.371,-3.2596,.1359;3.3364,-2.6275,-1.1517;2.618,-3.4843,.2225;3.3067,-.7717,2.7713;4.4664,-2.0638,2.427;2.7413,-2.4334,2.5636;4.1121,1.0708,1.7824;-.8545,-1.562,-1.9572;-.6512,.1594,-2.4065;6.104,3.6215,.7016;7.2078,2.4394,1.3877;5.644,2.7404,2.1722;5.7439,.6302,-1.6154;7.2526,1.1804,-.874;6.1421,2.3544,-1.5607;-4.4374,2.6283,1.0037;-5.0568,2.6534,-.6357;-5.89,-1.4983,.3572;-4.8448,-1.6432,1.757;-6.8165,2.1744,1.2153;-6.797,1.0414,-.1325;-6.9404,-.1427,2.0816;-5.4055,.5792,2.5544; 0.4583833 0.0898562 0.0849957 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= 678 678 678 678 678 MxSgAt= 49 MxSgA2= 49. 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= 678 RedAO= T EigKep= 2.02D-06 NBF= 678 NBsUse= 677 1.00D-06 EigRej= 9.50D-07 NBFU= 677 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= 680 680 680 680 680 MxSgAt= 49 MxSgA2= 49. 1 -1.27502584e+00 6.96751075e-01 1.59721066e+00 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 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005552792 -0.010769252 -0.004128779 0.004579459 0.015198334 0.004767475 0.005884221 -0.001156081 0.016494132 0.006567955 0.007440387 -0.014892760 0.005389325 0.004825394 0.001404115 0.003296577 0.001218631 -0.006264948 0.005846310 0.000523782 0.006425097 -0.009026570 -0.002270422 0.002011009 0.001130151 0.003925340 -0.001016238 0.000009702 -0.003825272 -0.002788722 -0.002806612 -0.001263206 -0.000016356 0.008411657 -0.009352142 -0.002079905 0.000921962 -0.000410356 0.000999017 -0.004981002 0.011899447 0.003037458 0.000373977 -0.003315519 0.001178764 0.001799054 0.003267521 -0.000046992 -0.001179130 -0.002214176 0.004968082 -0.001186927 0.000812197 -0.005435581 -0.000185041 -0.000411855 0.003492683 0.000262703 0.000532779 -0.003326820 -0.004645698 -0.001557182 0.001430402 -0.003224732 -0.002827568 -0.002735349 -0.007217168 -0.002503836 -0.006415283 -0.007443107 -0.005216779 0.004431351 -0.001056176 0.000242244 -0.000702334 -0.000826370 0.001403833 0.000109301 0.002099655 -0.000690022 -0.000755430 -0.001455072 0.000557509 0.002082080 -0.001712416 -0.000088106 -0.001661745 -0.000458889 -0.000855010 0.000894465 0.002146555 0.000342848 -0.000176668 -0.001218804 0.000805881 -0.001715221 -0.000467537 -0.000537010 -0.000603168 0.001346222 -0.001222071 -0.001315804 0.001512748 -0.001842844 0.000591857 0.000428634 0.000545499 0.002430542 0.002397805 -0.000202559 -0.001033510 -0.001489603 -0.001271453 -0.000578871 -0.000954862 0.001432302 -0.000910921 0.002241997 -0.001046590 -0.000988761 0.000117906 -0.000210139 0.002828737 0.000935776 -0.001507772 0.000079672 0.000391854 0.000792810 0.001356941 -0.000761156 0.001605133 -0.000092960 0.001204854 0.000041497 -0.001047419 -0.001076714 -0.001165624 0.000557727 -0.000304985 0.001777388 -0.000297938 -0.001347284 -0.000155591 -0.000908233 0.001281584 -0.001302318 0.000365810 0.016494132 0.003869866 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1095.10574857493 -1095.10574914209 -0.000000567155 -1095.10574914569 -0.000000003603 -1095.10574914772 -0.000000002025 -1095.10574914807 -0.000000000350 -1095.10574914816 -0.000000000093 -1095.10574914797 0.000000000191 -1095.10574914799 -0.000000000022 -1095.10574915 8 1.090393885537e+03 -6.585894884028e+03 2.383569948262e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414578430 LenY= 1414084924 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) PT128291.700S Wed Oct 9 21:38:20 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 O O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.052084 -0.396263 -0.401963 -0.402934 0.215517 0.385726 0.294874 -0.139778 -0.625053 -0.617811 -0.001279 0.126212 0.009828 -0.442473 -0.637602 -0.791184 0.665552 0.714305 -0.751236 -0.743888 -0.296898 -0.337249 -0.060719 -0.037092 0.176336 0.189666 0.159862 0.161410 0.159744 0.152903 0.156851 0.160557 0.142524 0.233448 0.232697 0.155890 0.159436 0.149094 0.149132 0.161075 0.162019 0.202876 0.191348 0.202397 0.193721 0.164267 0.170085 0.165297 0.170860 -0.00000 -19.17983 -19.14240 -19.14234 -19.12302 -14.37473 -10.31571 -10.31270 -10.31269 -10.27470 -10.20614 -10.20533 -10.19914 -10.18806 -10.18468 -10.17778 -10.17778 -10.17591 -10.16569 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4.31058 4.31387 4.40508 4.48700 4.56531 4.59498 4.95830 5.01445 5.04558 5.06080 5.06902 5.09668 5.23177 5.26222 5.27547 5.38833 5.64134 5.73968 5.78497 5.87852 23.65088 23.69647 23.80780 23.84122 23.84483 23.84824 23.85975 23.87598 23.89141 23.93530 23.94183 23.95137 23.95969 23.97697 23.99629 23.99796 24.01652 24.19682 24.24878 35.54645 49.91528 49.99095 50.01582 50.05904 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 O O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.069583 -0.390501 -0.402643 -0.403605 0.224733 0.315019 0.485104 -0.244018 -0.582478 -0.594634 -0.176555 -0.001754 0.162008 -0.392616 -0.643342 -0.766974 0.674989 0.684523 -0.749089 -0.740482 -0.302956 -0.327683 -0.058386 -0.043200 0.168705 0.193900 0.162150 0.157856 0.158667 0.153497 0.159839 0.162925 0.139205 0.230826 0.234534 0.158256 0.160577 0.151004 0.152623 0.164608 0.163138 0.204346 0.193633 0.203986 0.194339 0.166088 0.171100 0.166767 0.171556 -0.00000 -1.35791754e+00 5.71348481e-01 1.69952128e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.4515 1.4522 4.3198 5.7168 -98.1039 -156.2051 -145.3176 -3.4152 0.0664 2.2471 35.1050 -22.9963 -12.1087 -3.4152 0.0664 2.2471 -154.5119 8.2506 6.5705 29.8027 51.0872 34.5043 -23.9677 -0.9908 16.0334 -18.5927 -12881.2011 -2212.9213 -1259.9600 16.3341 -210.3946 -66.2451 17.6512 31.6687 0.3103 -2711.5078 -2609.4424 -569.5068 3.0851 -30.6315 34.2973 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1095.1057491 1.776E-9 3.847E-6 26.0881174,-9.796226,-16.2918913,-0.949006,2.4701014,2.9195973 C01 [X(C19H25N1O4)] -1.398406 -1.6693933 -0.5624398 -0.000003853 0.000007310 0.000000097 0.000003155 0.000009041 0.000000952 0.000001512 0.000001346 0.000003723 0.000001096 0.000003522 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Gaussian 16 GINC-HAMILTON20 APULGAR Optimization Tetramethrin_1R CONF170 water EM64L-G16RevC.01 141 C1[X(C19H25NO4)] 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 0 306.2075999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;5;1;2;3;4;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/rA:49nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2331,.6134,-.0147;1.8902,2.0733,.4354;-2.3343,.1604,2.2315;-2.3154,1.5323,-2.1323;-2.031,1.1088,.1334;3.5573,-.022,-1.2815;3.8831,-.163,.1845;2.4151,-.1725,-.2628;3.807,1.3196,-1.9415;3.7549,-1.1952,-2.2228;4.4627,-1.3888,.7779;1.5416,.956,.0904;5.4076,-1.451,1.73;-.7266,1.6553,.31;5.9008,-2.7809,2.2414;6.0656,-.2593,2.375;-3.933,-.1887,.4208;-3.9254,.2106,-.8609;-4.9984,-1.0159,1.0535;-4.9716,-.1231,-1.8674;-6.2384,-1.0506,.1405;-5.8575,-1.2647,-1.3339;-2.7105,.3353,1.0891;-2.7015,1.0238,-1.0982;4.1694,.7728,.6504;1.9138,-1.1321,-.2797;4.8221,1.3377,-2.3506;3.7073,2.152,-1.2453;3.1087,1.477,-2.7699;3.4992,-2.1517,-1.7651;4.7993,-1.2409,-2.5482;3.1312,-1.069,-3.113;4.072,-2.3277,.3941;-.5879,2.499,-.3626;-.5932,1.9616,1.3455;5.7388,-2.8629,3.3229;6.9809,-2.881,2.0807;5.4006,-3.6208,1.7538;5.7097,.6984,1.9952;7.1506,-.3017,2.2241;5.9027,-.2785,3.4591;-4.6088,-2.0282,1.2182;-5.2435,-.6178,2.0427;-5.5721,.7736,-2.0648;-4.503,-.3933,-2.8185;-6.9157,-1.8403,.4738;-6.7766,-.101,.2365;-6.7572,-1.3468,-1.9481;-5.3133,-2.2109,-1.4297; Optimization Tetramethrin_1R CONF170 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 1 1 2 3 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 19 20 20 20 21 21 21 22 22 12 14 12 23 24 14 23 24 7 8 9 10 8 11 25 12 26 27 28 29 30 31 32 13 33 15 16 34 35 36 37 38 39 40 41 18 19 23 20 24 21 42 43 22 44 45 22 46 47 48 49 1.3567 1.4533 1.2202 1.2153 1.2153 1.4252 1.4048 1.4048 1.5084 1.5379 1.5159 1.5171 1.5347 1.48 1.0839 1.4701 1.0827 1.0946 1.0897 1.0949 1.0907 1.0949 1.0942 1.3429 1.0869 1.5078 1.5063 1.0879 1.088 1.0966 1.0966 1.0924 1.09 1.0964 1.0964 1.3425 1.4898 1.4885 1.4897 1.4885 1.5403 1.0971 1.0941 1.5403 1.0971 1.0941 1.5378 1.0925 1.0958 1.0925 1.0958 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A87 A88 A89 A90 A91 A92 A93 A94 12 14 14 23 7 7 8 8 9 6 6 8 8 11 6 6 7 7 12 6 6 6 27 27 28 6 6 6 30 30 31 7 7 13 1 1 2 11 11 15 1 1 1 5 5 34 13 13 13 36 36 37 13 13 13 39 39 40 18 18 19 17 17 20 17 17 17 21 21 42 18 18 18 22 22 44 19 19 19 22 22 46 20 20 20 21 21 48 3 3 5 4 4 5 1 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 14 23 24 24 9 10 9 10 10 11 25 11 25 25 12 26 12 26 26 27 28 29 28 29 29 30 31 32 31 32 32 13 33 33 2 8 8 15 16 16 5 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 19 23 23 20 24 24 21 42 43 42 43 43 22 44 45 44 45 45 22 46 47 46 47 47 21 48 49 48 49 49 5 17 17 5 18 18 116.0138 124.7158 124.6573 109.4034 118.0559 120.1704 119.8304 115.5978 113.1297 123.4819 113.2076 119.098 112.537 116.0622 121.6865 114.8519 119.5757 116.9296 114.1408 109.2763 112.5023 110.5826 108.1259 107.8381 108.3775 112.7822 109.9318 109.9553 108.167 107.9923 107.8656 126.7389 115.6678 117.5932 121.9164 111.1367 126.9467 120.7623 125.0503 114.1873 107.5684 109.4897 109.4797 109.7208 109.7636 110.7582 110.6158 110.6694 112.1514 106.4527 108.361 108.3856 113.7826 110.0465 110.1652 108.0037 108.1462 106.4033 125.0736 108.6199 126.3064 125.0652 108.6241 126.3092 109.6645 108.7933 110.0077 110.7323 111.3328 106.2325 109.6274 108.8373 109.9901 110.6893 111.3699 106.2512 111.844 109.5495 108.9018 110.2148 109.0449 107.1611 111.8013 109.5522 108.9112 110.2107 109.0848 107.158 124.6797 128.7227 106.5973 124.6822 128.7133 106.6044 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 14 14 12 12 12 23 23 23 24 24 24 14 14 24 24 14 14 23 23 9 9 10 10 9 9 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 11 11 25 25 6 6 8 8 25 25 6 6 7 7 26 26 7 7 33 33 11 11 11 16 16 16 11 11 11 15 15 15 19 19 23 23 18 18 18 23 23 23 18 18 19 19 17 17 17 24 24 24 17 17 20 20 17 17 17 42 42 42 43 43 43 18 18 18 44 44 44 45 45 45 19 19 19 46 46 46 47 47 47 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 12 12 14 14 14 14 14 14 14 14 14 23 23 23 23 24 24 24 24 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 19 19 19 19 19 19 23 23 23 23 20 20 20 20 20 20 24 24 24 24 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 2 8 5 34 35 1 34 35 1 34 35 3 17 3 17 4 18 4 18 11 25 11 25 12 26 12 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 12 26 12 26 13 33 13 33 13 33 1 2 1 2 1 2 15 16 15 16 36 37 38 36 37 38 39 40 41 39 40 41 20 24 20 24 21 42 43 21 42 43 3 5 3 5 22 44 45 22 44 45 4 5 4 5 22 46 47 22 46 47 22 46 47 21 48 49 21 48 49 21 48 49 20 48 49 20 48 49 20 48 49 -0.095 -179.9355 179.6711 60.4939 -61.1059 83.0203 -157.9503 -36.0211 -82.9868 36.0426 157.9717 8.4475 -171.7523 176.2739 -3.9259 -8.3321 171.5769 -176.1672 3.7418 -142.4496 6.5013 3.1072 152.0581 0.3505 144.9951 -140.6176 4.0271 90.6323 -29.4752 -150.8138 160.8935 40.786 -80.5526 -57.2465 -177.3541 61.3073 37.3314 -83.467 157.9233 -31.9859 -152.7842 88.6061 -175.5399 63.6617 -54.948 134.4418 -10.2182 -6.3931 -151.0531 140.4586 -39.635 -147.1986 32.7078 -7.6916 172.2148 129.0789 -50.7518 -161.3835 18.7859 -15.7947 164.3747 179.8693 -0.2671 -0.0355 179.8281 -121.3676 120.9003 -0.2682 58.7549 -58.9773 179.8543 -0.3158 -121.6713 121.3125 179.5557 58.2001 -58.816 -0.8898 179.5386 179.2533 -0.3183 -13.9276 107.3178 -136.6961 165.9042 -72.8505 43.1356 -177.6113 2.5993 2.534 -177.2554 -14.2129 106.9843 -136.9918 165.2833 -73.5195 42.5044 177.8302 -2.074 -1.7347 178.3612 43.6714 166.1773 -76.9157 -76.3985 46.1074 163.0143 165.6515 -71.8426 45.0643 43.9297 166.4033 -76.6865 -76.1439 46.3297 163.2399 165.8868 -71.6396 45.2706 -61.3944 176.5089 59.1206 176.4801 54.3834 -63.0049 59.1094 -62.9873 179.6244 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00130 0.00159 0.00162 0.00205 0.00220 0.00225 0.00253 0.00262 0.00273 0.00421 0.00488 0.00772 0.00803 0.01239 0.01302 0.01493 0.01791 0.01869 0.01917 0.02108 0.02130 0.02323 0.02480 0.02520 0.02715 0.03012 0.03490 0.03804 0.03849 0.03967 0.04010 0.04293 0.04363 0.04416 0.04492 0.04543 0.04639 0.04756 0.05198 0.05436 0.05471 0.05556 0.05636 0.05757 0.05872 0.06000 0.06271 0.06368 0.06928 0.07129 0.07541 0.07916 0.08115 0.08427 0.09594 0.09771 0.10001 0.10250 0.11828 0.11895 0.12043 0.12138 0.12435 0.13082 0.13446 0.13656 0.13975 0.14156 0.14225 0.14398 0.14617 0.14645 0.14751 0.15396 0.15793 0.16087 0.17058 0.17456 0.17733 0.18775 0.18982 0.20102 0.20464 0.21086 0.21101 0.21759 0.22071 0.22475 0.22581 0.24108 0.24505 0.25128 0.25312 0.25411 0.25484 0.26288 0.26905 0.29149 0.29869 0.30020 0.30186 0.31295 0.31616 0.31834 0.32095 0.32318 0.32364 0.32393 0.32431 0.32500 0.32632 0.32694 0.32832 0.32916 0.33242 0.33390 0.33542 0.33550 0.33600 0.33731 0.33862 0.34055 0.34068 0.34249 0.34325 0.34507 0.34633 0.34642 0.35001 0.35142 0.35652 0.35673 0.37814 0.38020 0.39489 0.42645 0.49740 0.61058 0.77963 0.78030 0.81169 Angle between quadratic step and forces= 78.48 degrees. 1 2 0.00025707 0.00000004 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 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 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 2.56370 2.74632 2.30589 2.29666 2.29666 2.69317 2.65472 2.65474 2.85047 2.90612 2.86463 2.86690 2.90016 2.79674 2.04820 2.77817 2.04607 2.06845 2.05931 2.06897 2.06112 2.06906 2.06783 2.53779 2.05399 2.84927 2.84653 2.05578 2.05608 2.07235 2.07224 2.06434 2.05978 2.07180 2.07184 2.53691 2.81537 2.81288 2.81509 2.81278 2.91069 2.07322 2.06756 2.91080 2.07324 2.06762 2.90601 2.06446 2.07073 2.06444 2.07076 2.02482 2.17670 2.17568 1.90945 2.06046 2.09737 2.09143 2.01756 1.97449 2.15517 1.97585 2.07865 1.96414 2.02567 2.12383 2.00454 2.08699 2.04081 1.99213 1.90723 1.96354 1.93003 1.88715 1.88213 1.89154 1.96842 1.91867 1.91908 1.88787 1.88482 1.88261 2.21201 2.01878 2.05239 2.12784 1.93970 2.21564 2.10770 2.18254 1.99294 1.87742 1.91096 1.91078 1.91499 1.91574 1.93309 1.93061 1.93154 1.95741 1.85795 1.89126 1.89168 1.98588 1.92067 1.92275 1.88502 1.88751 1.85709 2.18295 1.89578 2.20446 2.18280 1.89585 2.20451 1.91401 1.89880 1.92000 1.93264 1.94312 1.85411 1.91336 1.89957 1.91969 1.93189 1.94377 1.85443 1.95205 1.91200 1.90069 1.92361 1.90319 1.87031 1.95130 1.91205 1.90086 1.92354 1.90389 1.87026 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1.91909 1.88787 1.88483 1.88261 2.21202 2.01877 2.05239 2.12783 1.93971 2.21564 2.10770 2.18255 1.99293 1.87742 1.91097 1.91081 1.91497 1.91572 1.93310 1.93061 1.93153 1.95741 1.85796 1.89127 1.89168 1.98588 1.92067 1.92273 1.88502 1.88751 1.85709 2.18294 1.89577 2.20447 2.18280 1.89584 2.20451 1.91400 1.89880 1.92000 1.93264 1.94312 1.85412 1.91336 1.89958 1.91968 1.93189 1.94377 1.85444 1.95204 1.91200 1.90069 1.92361 1.90319 1.87032 1.95130 1.91205 1.90086 1.92354 1.90389 1.87026 2.17608 2.24663 1.86047 2.17612 2.24646 1.86060 -0.00169 -3.14050 3.13598 1.05597 -1.06638 1.44921 -2.75652 -0.62847 -1.44866 0.62879 2.75684 0.14711 -2.99797 3.07667 -0.06841 -0.14512 2.99491 -3.07483 0.06520 -2.48624 0.11349 0.05421 2.65394 0.00617 2.53070 -2.45420 0.07033 1.58160 -0.51468 -2.63244 2.80787 0.71159 -1.40616 -0.99938 -3.09566 1.06977 0.65139 -1.45694 2.75612 -0.55845 -2.66678 1.54628 -3.06394 1.11092 -0.95921 2.34639 -0.17837 -0.11166 -2.63642 2.45151 -0.69170 -2.56906 0.57090 -0.13422 3.00575 2.25281 -0.88583 -2.81669 0.32786 -0.27572 2.86883 3.13936 -0.00465 -0.00058 3.13860 -2.11852 2.10986 -0.00491 1.02524 -1.02957 3.13884 -0.00557 -2.12362 2.11725 3.13375 1.01570 -1.02662 -0.01554 3.13354 3.12855 -0.00555 -0.24309 1.87303 -2.38580 2.89557 -1.27150 0.75286 -3.09997 0.04530 0.04416 -3.09376 -0.24804 1.86725 -2.39092 2.88474 -1.28315 0.74186 3.10381 -0.03613 -0.03016 3.11307 0.76223 2.90036 -1.34241 -1.33338 0.80475 2.84517 2.89118 -1.25388 0.78654 0.76671 2.90427 -1.33844 -1.32898 0.80858 2.84906 2.89525 -1.25037 0.79010 -1.07155 3.08065 1.03183 3.08015 0.94916 -1.09966 1.03163 -1.09935 3.13502 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.001050 0.000257 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.956441e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 3 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 19 20 20 20 21 21 21 22 22 12 14 12 23 24 14 23 24 7 8 9 10 8 11 25 12 26 27 28 29 30 31 32 13 33 15 16 34 35 36 37 38 39 40 41 18 19 23 20 24 21 42 43 22 44 45 22 46 47 48 49 1.3567 1.4533 1.2202 1.2153 1.2153 1.4252 1.4048 1.4048 1.5084 1.5379 1.5159 1.5171 1.5347 1.48 1.0839 1.4701 1.0827 1.0946 1.0897 1.0949 1.0907 1.0949 1.0942 1.3429 1.0869 1.5078 1.5063 1.0879 1.088 1.0966 1.0966 1.0924 1.09 1.0964 1.0964 1.3425 1.4898 1.4885 1.4897 1.4885 1.5403 1.0971 1.0941 1.5403 1.0971 1.0941 1.5378 1.0925 1.0958 1.0925 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A87 A88 A89 A90 A91 A92 A93 A94 12 14 14 23 7 7 8 8 9 6 6 8 8 11 6 6 7 7 12 6 6 6 27 27 28 6 6 6 30 30 31 7 7 13 1 1 2 11 11 15 1 1 1 5 5 34 13 13 13 36 36 37 13 13 13 39 39 40 18 18 19 17 17 20 17 17 17 21 21 42 18 18 18 22 22 44 19 19 19 22 22 46 20 20 20 21 21 48 3 3 5 4 4 5 1 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 14 23 24 24 9 10 9 10 10 11 25 11 25 25 12 26 12 26 26 27 28 29 28 29 29 30 31 32 31 32 32 13 33 33 2 8 8 15 16 16 5 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 19 23 23 20 24 24 21 42 43 42 43 43 22 44 45 44 45 45 22 46 47 46 47 47 21 48 49 48 49 49 5 17 17 5 18 18 116.0138 124.7158 124.6573 109.4034 118.0559 120.1704 119.8304 115.5978 113.1297 123.4819 113.2076 119.098 112.537 116.0622 121.6865 114.8519 119.5757 116.9296 114.1408 109.2763 112.5023 110.5826 108.1259 107.8381 108.3775 112.7822 109.9318 109.9553 108.167 107.9923 107.8656 126.7389 115.6678 117.5932 121.9164 111.1367 126.9467 120.7623 125.0503 114.1873 107.5684 109.4897 109.4797 109.7208 109.7636 110.7582 110.6158 110.6694 112.1514 106.4527 108.361 108.3856 113.7826 110.0465 110.1652 108.0037 108.1462 106.4033 125.0736 108.6199 126.3064 125.0652 108.6241 126.3092 109.6645 108.7933 110.0077 110.7323 111.3328 106.2325 109.6274 108.8373 109.9901 110.6893 111.3699 106.2512 111.844 109.5495 108.9018 110.2148 109.0449 107.1611 111.8013 109.5522 108.9112 110.2107 109.0848 107.158 124.6797 128.7227 106.5973 124.6822 128.7133 106.6044 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 14 14 12 12 12 23 23 23 24 24 24 14 14 24 24 14 14 23 23 9 9 10 10 9 9 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 11 11 25 25 6 6 8 8 25 25 6 6 7 7 26 26 7 7 33 33 11 11 11 16 16 16 11 11 11 15 15 15 19 19 23 23 18 18 18 23 23 23 18 18 19 19 17 17 17 24 24 24 17 17 20 20 17 17 17 42 42 42 43 43 43 18 18 18 44 44 44 45 45 45 19 19 19 46 46 46 47 47 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 12 12 14 14 14 14 14 14 14 14 14 23 23 23 23 24 24 24 24 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 19 19 19 19 19 19 23 23 23 23 20 20 20 20 20 20 24 24 24 24 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 2 8 5 34 35 1 34 35 1 34 35 3 17 3 17 4 18 4 18 11 25 11 25 12 26 12 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 12 26 12 26 13 33 13 33 13 33 1 2 1 2 1 2 15 16 15 16 36 37 38 36 37 38 39 40 41 39 40 41 20 24 20 24 21 42 43 21 42 43 3 5 3 5 22 44 45 22 44 45 4 5 4 5 22 46 47 22 46 47 22 46 47 21 48 49 21 48 49 21 48 49 20 48 49 20 48 49 20 48 -0.095 -179.9355 179.6711 60.4939 -61.1059 83.0203 -157.9503 -36.0211 -82.9868 36.0426 157.9717 8.4475 -171.7523 176.2739 -3.9259 -8.3321 171.5769 -176.1672 3.7418 -142.4496 6.5013 3.1072 152.0581 0.3505 144.9951 -140.6176 4.0271 90.6323 -29.4752 -150.8138 160.8935 40.786 -80.5526 -57.2465 -177.3541 61.3073 37.3314 -83.467 157.9233 -31.9859 -152.7842 88.6061 -175.5399 63.6617 -54.948 134.4418 -10.2182 -6.3931 -151.0531 140.4586 -39.635 -147.1986 32.7078 -7.6916 172.2148 129.0789 -50.7518 -161.3835 18.7859 -15.7947 164.3747 179.8693 -0.2671 -0.0355 179.8281 -121.3676 120.9003 -0.2682 58.7549 -58.9773 179.8543 -0.3158 -121.6713 121.3125 179.5557 58.2001 -58.816 -0.8898 179.5386 179.2533 -0.3183 -13.9276 107.3178 -136.6961 165.9042 -72.8505 43.1356 -177.6113 2.5993 2.534 -177.2554 -14.2129 106.9843 -136.9918 165.2833 -73.5195 42.5044 177.8302 -2.074 -1.7347 178.3612 43.6714 166.1773 -76.9157 -76.3985 46.1074 163.0143 165.6515 -71.8426 45.0643 43.9297 166.4033 -76.6865 -76.1439 46.3297 163.2399 165.8868 -71.6396 45.2706 -61.3944 176.5089 59.1206 176.4801 54.3834 -63.0049 59.1094 -62.9873 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 702 A 678 A 678 1064 702 89 89 2016.8572674135 49 49 49 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 -0.0478985194 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 2.253848 0.000000 3.441253 4.973074 0.000000 3.438545 4.957117 4.574386 0.000000 2.322390 4.049313 2.322385 2.322419 0.000000 3.613642 3.180734 6.861834 6.134182 5.874445 0.000000 3.736980 3.005977 6.553686 6.831085 6.049519 1.508404 0.000000 2.332428 2.409731 5.374838 5.364626 4.643954 1.537853 1.534698 0.000000 4.121191 3.145153 7.514896 6.129130 6.199360 1.515895 2.593091 2.642382 0.000000 4.533179 4.607208 7.665291 6.655554 6.658583 1.517100 2.622412 2.585072 2.531064 0.000000 4.746139 4.326755 7.121204 7.933722 6.987171 2.632242 1.479971 2.598981 3.893603 3.089052 0.000000 1.356653 1.220224 4.498860 4.488761 3.576084 2.627062 2.596892 1.470144 3.064814 3.857110 3.808305 0.000000 5.837934 5.144818 7.923737 9.135818 8.027131 3.812492 2.524190 3.815903 4.870149 4.292048 1.342939 4.840285 0.000000 1.453289 2.652963 2.917415 2.916211 1.425166 4.868038 4.956983 3.679583 5.073075 5.884259 6.034377 2.383695 7.021004 0.000000 6.980963 6.550567 8.744613 10.258603 9.082215 5.051165 3.892926 5.022410 6.220501 5.200765 2.479552 6.131389 1.507769 8.205646 0.000000 6.363168 5.161106 8.411558 9.683328 8.511789 4.440499 3.093648 4.504625 5.121185 5.230210 2.529024 5.211809 1.506320 7.352805 2.530508 0.000000 4.264895 6.247083 2.440495 3.478036 2.320300 7.683058 7.819695 6.384778 8.231856 8.191786 8.488472 5.602700 9.516001 3.700421 10.331355 10.187952 0.000000 4.262769 6.242650 3.478010 2.440353 2.320368 7.498060 7.887004 6.380112 7.885931 7.925772 8.694959 5.598933 9.827438 3.699991 10.729701 10.512394 1.342476 0.000000 5.582474 7.574783 3.141412 4.882698 3.763835 8.924058 8.964540 7.576477 9.589568 9.348048 9.472370 6.898318 10.437033 5.092701 11.104857 11.168213 1.489829 2.514042 0.000000 5.573512 7.563818 4.882294 3.140964 3.764075 8.549569 9.089447 7.559126 8.896708 8.799298 9.879505 6.886147 11.064968 5.091522 11.922886 11.825223 2.513813 1.489679 3.054464 0.000000 6.683805 8.713184 4.591362 5.217916 4.729232 9.951614 10.160418 8.707232 10.529157 10.269932 10.725314 8.034723 11.760790 6.142480 12.440524 12.530197 2.477183 2.818411 1.540270 2.548894 0.000000 6.508672 8.619687 5.211120 4.583283 4.735901 9.496550 9.919597 8.412808 10.022507 9.653643 10.534712 7.855326 11.675842 6.128152 12.383000 12.527007 2.817925 2.476548 2.549486 1.540332 1.537795 0.000000 3.156028 4.961268 1.215340 3.459260 1.404819 6.710588 6.673974 5.325116 7.254764 7.423769 7.383966 4.411659 8.336975 2.506997 9.229964 8.889640 1.488510 2.300862 2.657325 3.750209 3.907274 4.281909 0.000000 3.154999 4.953444 3.459294 1.215343 1.404826 6.348146 6.812522 5.320532 6.569581 6.919064 7.788734 4.406891 8.937593 2.506332 9.981330 9.516830 2.300877 1.488456 3.750421 2.657177 4.283365 3.905509 2.293104 0.000000 3.995249 2.632929 6.721068 7.097401 6.230946 2.176821 1.083861 2.192065 2.673635 3.507148 2.185078 2.693053 2.764782 4.986542 4.261186 2.763162 8.162433 8.253789 9.349299 9.523639 10.578575 10.422419 6.907699 7.094298 0.000000 2.437561 3.284286 5.101274 5.330808 4.555629 2.221911 2.243376 1.082734 3.515236 2.677544 2.771445 2.153055 4.043202 3.884467 4.997039 5.004636 5.963691 6.019685 7.040527 7.137776 8.163402 7.843588 5.040918 5.159304 3.095367 0.000000 5.199999 4.110865 8.578807 7.143545 7.292986 2.142791 3.092056 3.526127 1.094574 2.751512 4.165326 4.106832 4.977045 6.161851 6.261983 5.140840 9.309266 8.944739 10.656887 9.913847 11.586381 11.039012 8.341258 7.633584 3.122696 4.341283 0.000000 3.993900 2.476397 7.249459 6.119141 5.993024 2.179434 2.726624 2.835201 1.089742 3.487346 4.147337 2.811496 4.972405 4.724938 6.426614 4.947958 8.162596 7.885050 9.545040 8.993662 10.540066 10.157063 7.066623 6.508953 2.389393 3.864449 1.768561 0.000000 4.075061 3.480594 7.508263 5.461779 5.914504 2.159534 3.466732 3.080232 1.094853 2.803140 4.757360 3.302842 5.840176 4.922165 7.144122 6.182911 7.908284 7.397754 9.303653 8.286516 10.110769 9.485333 7.075227 6.062879 3.649605 3.799529 1.769464 1.771597 0.000000 4.623475 5.028048 7.439608 6.893172 6.694602 2.184653 2.811237 2.710917 3.489357 1.090698 2.824342 4.114906 4.043394 6.054433 4.713336 5.225707 7.991774 7.843587 9.024564 8.710892 9.983151 9.408491 7.272637 6.998293 3.851773 2.399859 3.777341 4.339898 3.785379 0.000000 5.541402 5.324338 8.700428 7.647439 7.704880 2.152421 3.077148 3.471161 2.812272 1.094898 3.346283 4.732987 4.326317 6.862445 5.150190 5.177325 9.283072 9.004136 10.441154 9.858204 11.362047 10.725800 8.491848 7.968268 3.831775 3.672068 2.586202 3.794950 3.208451 1.770056 0.000000 4.563822 4.899489 7.742493 6.115062 6.475325 2.152230 3.501381 3.072452 2.744918 1.094247 4.124753 4.109610 5.364953 5.832764 6.266603 6.275696 7.947653 7.516946 9.135210 8.252354 9.918368 9.165124 7.331758 6.516059 4.316593 3.084390 3.038495 3.767609 2.569077 1.767571 1.769545 0.000000 4.853266 4.912300 7.113878 7.879179 7.008854 2.896346 2.182949 2.796705 4.339144 2.869015 1.086923 4.156659 2.082571 6.236817 2.638595 3.489467 8.285874 8.483864 9.188427 9.579234 10.392254 10.134638 7.319593 7.703187 3.112559 2.557591 4.640146 4.784124 5.041291 2.240844 3.219809 3.843065 0.000000 2.085778 2.637993 3.904871 2.655293 2.064191 4.937819 5.232178 4.020557 4.816573 5.997278 6.474825 2.668467 7.478494 1.087871 8.761343 7.705290 4.361955 4.077184 5.814774 5.325065 6.691824 6.548030 3.360696 2.680354 5.161182 4.410226 5.879566 4.398652 4.528220 6.348188 6.912712 5.841791 6.751591 0.000000 2.085776 2.647221 2.657228 3.904528 2.064842 5.297317 5.089095 4.023752 5.529747 6.450090 6.091670 2.672755 6.913990 1.088033 8.091080 7.094438 4.078348 4.363184 5.325068 5.817153 6.511058 6.730596 2.682081 3.360909 4.957650 4.300815 6.586018 5.024127 5.556556 6.583441 7.382094 6.552323 6.408337 1.790615 0.000000 7.316870 6.893150 8.689432 10.674592 9.290674 5.833521 4.536741 5.580507 6.995638 6.121379 3.206043 6.530661 2.154150 8.443512 1.096639 2.789973 10.445860 10.970225 11.128682 12.213027 12.524524 12.598145 9.306337 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0.4583833 0.0898562 0.0849957 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= 678 RedAO= T EigKep= 2.02D-06 NBF= 678 NBsUse= 677 1.00D-06 EigRej= 9.50D-07 NBFU= 677 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= 680 680 680 680 680 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1095.10574914792 -1095.10574915 1 1.090393885315e+03 -6.585894884600e+03 2.383569949057e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414578430 LenY= 1414084924 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= 49. Will process 50 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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. 15282 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= 690000000 NMat= 147 IRICut= 367 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 5.23D-14 1.00D-09 XBig12= 2.66D+02 5.19D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 5.23D-14 1.00D-09 XBig12= 6.62D+01 1.37D+00. 147 vectors produced by pass 2 Test12= 5.23D-14 1.00D-09 XBig12= 7.01D-01 8.28D-02. 147 vectors produced by pass 3 Test12= 5.23D-14 1.00D-09 XBig12= 2.69D-03 4.63D-03. 147 vectors produced by pass 4 Test12= 5.23D-14 1.00D-09 XBig12= 8.26D-06 2.63D-04. 118 vectors produced by pass 5 Test12= 5.23D-14 1.00D-09 XBig12= 1.75D-08 8.55D-06. 40 vectors produced by pass 6 Test12= 5.23D-14 1.00D-09 XBig12= 2.54D-11 3.10D-07. 3 vectors produced by pass 7 Test12= 5.23D-14 1.00D-09 XBig12= 3.02D-14 1.60D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 896 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 351.19 Bohr**3. 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1.00264 1.01163 1.02410 1.02688 1.03205 1.03966 1.05285 1.06918 1.08433 1.08605 1.09681 1.09856 1.11254 1.11736 1.12259 1.13157 1.14011 1.14699 1.15729 1.16179 1.17154 1.18184 1.19156 1.20146 1.20620 1.21103 1.21799 1.23636 1.24784 1.25390 1.25682 1.27243 1.28343 1.30096 1.30712 1.30862 1.32475 1.34844 1.35393 1.35722 1.37218 1.37871 1.39126 1.39422 1.40593 1.41087 1.41731 1.42391 1.44219 1.44811 1.45276 1.46481 1.46870 1.47211 1.47545 1.48202 1.49977 1.50437 1.50860 1.51495 1.52167 1.52408 1.53022 1.55755 1.55813 1.56420 1.57038 1.57367 1.57788 1.58614 1.58844 1.59533 1.59742 1.60312 1.60656 1.61761 1.62063 1.63170 1.63555 1.63865 1.64153 1.65070 1.65938 1.66332 1.66787 1.67710 1.67916 1.68598 1.69320 1.69655 1.70445 1.71526 1.71918 1.72102 1.72530 1.72779 1.73316 1.74304 1.74866 1.75543 1.76100 1.76345 1.77489 1.78072 1.78859 1.79117 1.80185 1.81122 1.81992 1.82843 1.83366 1.83734 1.85024 1.85249 1.86739 1.88165 1.88823 1.89189 1.90094 1.90980 1.91534 1.92756 1.93505 1.95451 1.95559 1.96935 1.97482 1.98679 1.99185 2.00365 2.00552 2.02180 2.03973 2.04050 2.04764 2.05459 2.05889 2.08729 2.09384 2.10058 2.10982 2.12302 2.13942 2.14497 2.16588 2.17465 2.18102 2.18535 2.18921 2.21482 2.21742 2.22687 2.23201 2.24478 2.25676 2.26199 2.28120 2.28826 2.29232 2.30991 2.32572 2.33449 2.34530 2.34898 2.36703 2.38902 2.40790 2.41900 2.42565 2.43984 2.45108 2.45664 2.46466 2.47047 2.48613 2.50472 2.50881 2.51404 2.51489 2.52012 2.52188 2.53300 2.54161 2.55010 2.55076 2.55193 2.55796 2.56057 2.56833 2.57861 2.59474 2.59950 2.60277 2.61786 2.61904 2.63452 2.63773 2.65174 2.66343 2.66806 2.68477 2.69061 2.70448 2.71496 2.72381 2.72901 2.74042 2.74493 2.75729 2.76665 2.76964 2.77079 2.77862 2.78478 2.79021 2.80838 2.81826 2.82393 2.82864 2.83550 2.85250 2.86226 2.86818 2.86903 2.87881 2.88336 2.88931 2.89540 2.90598 2.91202 2.92243 2.93695 2.93988 2.94236 2.95098 2.96876 2.97262 2.99053 3.00478 3.03601 3.04761 3.06378 3.06978 3.08302 3.08839 3.09803 3.10693 3.11292 3.13026 3.16286 3.18167 3.18714 3.20677 3.21337 3.22361 3.24317 3.24999 3.30171 3.30840 3.33496 3.34547 3.35785 3.35942 3.40557 3.41237 3.45303 3.46595 3.48382 3.52643 3.55948 3.58010 3.61201 3.65182 3.66144 3.69966 3.71190 3.74675 3.76915 3.78276 3.78627 3.80219 3.83068 3.83482 3.83607 3.84007 3.84202 3.84566 3.85436 3.85872 3.86328 3.90257 3.91761 3.93412 4.01037 4.07908 4.14051 4.14872 4.16240 4.19067 4.23787 4.26618 4.28118 4.31058 4.31387 4.40508 4.48700 4.56531 4.59498 4.95830 5.01445 5.04558 5.06080 5.06902 5.09668 5.23177 5.26222 5.27547 5.38833 5.64134 5.73968 5.78497 5.87852 23.65088 23.69647 23.80780 23.84122 23.84483 23.84824 23.85975 23.87598 23.89141 23.93530 23.94183 23.95137 23.95969 23.97697 23.99629 23.99796 24.01652 24.19682 24.24878 35.54645 49.91528 49.99095 50.01582 50.05904 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 O O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.069583 -0.390501 -0.402643 -0.403604 0.224733 0.315019 0.485104 -0.244018 -0.582478 -0.594634 -0.176555 -0.001754 0.162008 -0.392616 -0.643342 -0.766974 0.674989 0.684523 -0.749089 -0.740482 -0.302956 -0.327683 -0.058386 -0.043200 0.168705 0.193900 0.162150 0.157856 0.158667 0.153497 0.159839 0.162925 0.139205 0.230826 0.234534 0.158256 0.160577 0.151004 0.152623 0.164608 0.163138 0.204346 0.193633 0.203986 0.194339 0.166088 0.171100 0.166767 0.171556 -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 O O O O N C C C C C C C C C C C C C C C C C C C -0.069583 -0.390501 -0.402643 -0.403604 0.224733 0.315019 0.653809 -0.050118 -0.103805 -0.118373 -0.037350 -0.001754 0.162008 0.072744 -0.173506 -0.286605 0.674989 0.684523 -0.351110 -0.342157 0.034232 0.010639 -0.058386 -0.043200 0.00000 -1.35791795e+00 5.71347629e-01 1.69952189e+00 3.69933301e+02 2.50608456e+01 3.82986055e+02 -2.42322620e+01 -2.11097487e+01 3.00641076e+02 -7.2350 -3.3315 0.0005 0.0008 0.0011 6.6224 11.5371 18.6006 20.6562 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.1108 18.3510 20.0023 31.3376 45.9079 73.6565 82.1759 100.9186 115.0075 121.9141 126.8424 139.8666 142.2528 167.6059 188.6431 190.7073 226.4204 226.8322 230.6145 248.1703 267.3646 287.9517 292.7666 302.9736 313.0984 340.7206 354.3784 362.9756 397.5171 438.3679 441.8025 457.6192 464.5741 482.5470 507.8702 516.3568 551.0611 553.4722 611.1264 656.1022 661.7574 724.4401 748.7382 762.5805 773.2621 775.1220 834.3859 838.9428 840.7491 848.0297 872.7156 882.3932 912.4055 917.7386 937.8312 941.5148 968.2403 972.5836 976.5379 979.8196 983.8371 994.9043 1011.1715 1032.2494 1061.9028 1068.5318 1083.8884 1086.5499 1095.6560 1097.4163 1098.8455 1124.7474 1147.6472 1152.5414 1169.7197 1180.8012 1182.0533 1213.0594 1231.4262 1245.6051 1251.9846 1258.9653 1288.5937 1312.9434 1349.0175 1349.4950 1359.7706 1360.7384 1376.6905 1389.5067 1404.6796 1405.8764 1411.0711 1411.6125 1411.8599 1419.7770 1434.4627 1444.5791 1447.9659 1452.1123 1456.6427 1471.1484 1471.9177 1475.3828 1476.5065 1478.0645 1480.9594 1481.6969 1482.7482 1488.6257 1500.9980 1681.3921 1683.2693 1703.9408 1713.8904 1782.4852 3003.3193 3011.4227 3017.0585 3017.3244 3020.4360 3022.1711 3024.2404 3028.2678 3046.0649 3050.3980 3063.3889 3064.6253 3074.4666 3077.7272 3079.9710 3080.6493 3093.9620 3107.4116 3112.1693 3116.6357 3123.3252 3139.3121 3164.8039 3169.9464 3177.0033 4.5884 4.9011 4.7221 3.5908 4.3916 3.7211 4.0984 3.1909 3.7429 5.5916 5.0027 1.2461 2.0943 2.8887 1.3498 1.3258 2.8950 3.3693 2.8909 1.4650 2.9711 1.9870 4.0463 2.4991 2.6037 5.6553 3.5412 3.0506 2.4641 3.0463 2.5532 2.9119 2.9730 3.4326 4.5176 3.1870 2.8525 3.4209 6.6217 3.9610 6.1268 4.3723 4.6736 4.9034 4.1698 5.6033 3.5742 2.2572 3.5482 2.2095 2.6875 1.5486 1.6177 3.8274 2.5053 5.0577 1.4820 2.3224 2.5090 1.4927 2.2466 1.7211 1.2658 2.0121 1.6002 2.0198 1.8528 3.8433 1.9699 1.6665 1.4546 1.9936 1.1446 2.2823 2.4643 1.5544 2.1075 2.2726 3.0254 1.7822 1.2818 2.4884 1.2249 1.9267 1.2947 1.4176 1.4571 1.3463 1.6532 1.5794 1.5120 1.5869 1.2787 1.8839 3.1331 1.2401 1.4646 1.1092 1.0906 1.6099 1.0459 1.0426 1.0443 1.0784 1.0979 1.0548 1.0974 1.0924 1.0988 1.0866 1.2294 11.4300 12.6897 9.1988 6.1896 12.4220 1.0380 1.0411 1.0689 1.0697 1.0385 1.0664 1.0386 1.0621 1.0999 1.0994 1.0926 1.0936 1.1020 1.1015 1.0954 1.1039 1.1005 1.0562 1.0995 1.0969 1.0983 1.0879 1.0875 1.1137 1.0882 0.0003 0.0010 0.0011 0.0021 0.0055 0.0119 0.0163 0.0191 0.0292 0.0490 0.0474 0.0144 0.0250 0.0478 0.0283 0.0284 0.0874 0.1021 0.0906 0.0532 0.1251 0.0971 0.2043 0.1352 0.1504 0.3868 0.2620 0.2368 0.2294 0.3449 0.2936 0.3593 0.3781 0.4709 0.6865 0.5007 0.5104 0.6174 1.4571 1.0046 1.5808 1.3520 1.5437 1.6801 1.4690 1.9835 1.4661 0.9360 1.4777 0.9362 1.2060 0.7104 0.7935 1.8993 1.2983 2.6415 0.8186 1.2943 1.4097 0.8444 1.2812 1.0037 0.7626 1.2632 1.0632 1.3587 1.2825 2.6733 1.3933 1.1825 1.0348 1.4859 0.8882 1.7862 1.9866 1.2769 1.7350 1.9703 2.7031 1.6292 1.1838 2.3238 1.1983 1.9568 1.3882 1.5210 1.5873 1.4687 1.8461 1.7967 1.7578 1.8479 1.5001 2.2118 3.6796 1.4728 1.7757 1.3638 1.3472 2.0001 1.3075 1.3295 1.3331 1.3830 1.4102 1.3578 1.4181 1.4130 1.4233 1.4187 1.6320 19.0385 21.1841 15.7359 10.7121 23.2539 5.5163 5.5625 5.7328 5.7379 5.5819 5.7388 5.5968 5.7386 6.0127 6.0274 6.0412 6.0515 6.1375 6.1477 6.1222 6.1725 6.2070 6.0091 6.2741 6.2775 6.3127 6.3172 6.4175 6.5935 6.4715 0.6309 0.5870 0.8425 0.1524 0.9480 2.4553 0.9264 0.4960 0.2090 13.9806 0.7829 0.3929 0.6249 3.7236 0.9742 2.4652 1.4929 1.3000 6.0378 2.0304 2.5565 1.8662 8.4669 10.8060 10.3138 22.5308 0.0762 5.3916 1.7806 4.3588 0.3367 3.8025 8.2817 21.5166 4.9166 17.9678 5.4710 20.0814 45.5138 8.1662 0.7757 41.4758 10.5852 52.0053 33.0151 72.5084 11.8468 2.1389 66.4298 4.5035 12.3429 93.1861 0.9459 79.6199 126.7379 47.7862 4.5155 6.5131 72.4982 19.9897 32.9542 163.1392 3.1828 68.0608 8.1342 2.3719 138.0949 28.2678 0.8467 0.6018 64.2056 538.2437 7.1969 486.5820 86.5984 39.9649 86.0710 66.7840 12.7582 40.4642 2.1115 44.2593 17.4445 68.0444 10.1402 42.1240 1.5950 0.2101 45.0318 294.4564 106.6484 81.9683 31.6187 73.7858 8.2355 6.8461 70.5305 10.4992 38.8483 68.3044 0.2844 27.6727 8.4554 11.3316 12.2986 1.9397 9.0001 8.2857 36.0082 28.1978 9.1555 682.3624 2349.4013 37.1548 20.8113 139.3733 51.4232 82.4998 18.7597 6.6377 26.8553 22.7284 86.1604 73.0824 27.8280 48.8955 56.8834 3.8484 19.9862 83.9036 75.4443 72.0348 46.4686 13.7385 28.6884 39.6121 20.1006 23.5869 10.7688 2.0101 8.4853 -0.00 -0.12 0.03 -0.01 -0.08 0.01 0.12 -0.04 0.05 -0.11 -0.03 -0.02 0.00 -0.05 0.02 0.08 -0.04 -0.04 -0.01 0.00 -0.01 0.01 -0.09 0.01 0.14 -0.02 -0.08 0.12 -0.08 -0.05 -0.06 0.02 0.01 -0.00 -0.10 0.02 -0.10 0.09 0.01 -0.01 -0.10 0.03 -0.15 0.10 0.03 -0.11 0.16 0.00 0.05 0.03 0.01 -0.02 0.03 -0.01 0.09 0.07 0.02 -0.06 0.07 -0.04 0.05 0.13 -0.02 -0.02 0.10 -0.03 0.06 -0.02 0.03 -0.05 -0.02 -0.00 -0.02 0.05 -0.02 -0.01 -0.14 0.03 0.17 0.03 -0.11 0.11 0.01 -0.07 0.19 -0.07 -0.09 0.07 -0.10 -0.02 0.14 -0.02 -0.08 0.17 -0.13 -0.06 -0.06 -0.02 0.02 -0.04 -0.10 0.04 0.02 -0.11 0.03 -0.21 0.11 0.05 -0.14 0.16 0.02 -0.15 0.05 0.04 -0.07 0.14 -0.01 -0.09 0.22 -0.01 -0.17 0.17 0.02 0.11 0.03 0.03 0.14 0.09 0.02 -0.08 0.11 -0.06 -0.11 0.04 -0.04 0.08 0.15 -0.02 0.05 0.17 -0.03 -0.04 0.14 -0.06 -0.02 0.06 -0.02 0.02 0.02 0.07 0.00 -0.01 0.06 0.06 0.05 0.20 -0.07 -0.01 -0.11 0.02 0.04 0.08 0.04 0.01 0.05 0.04 -0.01 0.00 0.04 0.01 0.04 0.00 -0.01 0.08 0.07 0.05 0.05 0.07 -0.00 -0.04 0.02 0.00 0.06 0.05 -0.01 -0.10 0.02 0.04 0.07 0.09 0.00 -0.15 -0.01 -0.04 -0.13 -0.02 0.00 0.04 -0.06 -0.02 -0.05 -0.02 -0.00 0.06 -0.12 -0.05 -0.16 -0.07 -0.02 -0.08 -0.15 -0.09 -0.14 0.03 0.04 0.12 -0.04 0.00 -0.04 0.01 -0.04 0.00 0.06 0.04 0.04 0.00 -0.01 0.07 -0.02 -0.04 0.08 0.00 0.01 0.12 0.09 0.07 0.03 0.07 0.04 0.04 0.06 0.07 0.08 0.11 0.02 -0.03 0.01 0.05 0.05 0.02 0.06 0.09 0.07 -0.01 -0.16 0.10 0.00 -0.19 0.14 0.02 -0.13 -0.04 -0.04 -0.10 -0.00 -0.04 -0.17 -0.03 -0.04 -0.14 -0.07 -0.07 0.14 0.05 0.06 0.09 -0.08 -0.00 -0.24 -0.18 -0.10 -0.18 -0.09 -0.04 -0.07 -0.01 0.05 -0.14 -0.19 -0.10 -0.23 -0.21 -0.15 -0.07 0.02 0.00 0.07 -0.01 0.07 0.00 -0.07 -0.01 -0.05 0.03 0.03 0.19 0.01 0.01 0.11 0.07 -0.03 -0.08 0.04 0.01 -0.03 0.05 -0.02 0.01 0.06 0.01 -0.15 0.12 -0.10 -0.09 0.06 -0.03 0.01 0.02 0.03 0.03 0.06 -0.02 0.02 -0.00 0.00 0.09 0.08 -0.06 0.06 0.04 0.04 0.01 -0.07 0.00 -0.03 -0.04 0.02 0.04 -0.12 -0.01 -0.14 -0.05 0.03 0.03 -0.12 -0.03 -0.16 -0.12 0.04 -0.07 -0.05 -0.00 0.00 0.01 0.02 0.13 0.01 0.06 -0.04 0.07 -0.06 0.05 0.07 0.01 -0.20 0.03 0.07 -0.14 0.08 -0.01 -0.16 0.13 -0.13 -0.04 0.14 -0.11 -0.15 0.14 -0.13 -0.11 0.07 -0.07 0.02 -0.01 -0.00 0.10 -0.02 -0.00 0.08 0.08 -0.04 0.10 0.08 -0.08 0.04 0.09 -0.09 0.07 0.02 0.06 -0.02 0.04 0.02 -0.02 0.04 0.06 0.05 -0.18 0.05 -0.15 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AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;5;1;2;3;4;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/rA:49nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2331,.6134,-.0147;1.8902,2.0733,.4354;-2.3343,.1604,2.2315;-2.3154,1.5323,-2.1323;-2.031,1.1088,.1334;3.5573,-.022,-1.2815;3.8831,-.163,.1845;2.4151,-.1725,-.2628;3.807,1.3196,-1.9415;3.7549,-1.1952,-2.2228;4.4627,-1.3888,.7778;1.5416,.956,.0904;5.4076,-1.451,1.73;-.7266,1.6553,.31;5.9008,-2.7809,2.2414;6.0656,-.2593,2.375;-3.933,-.1887,.4208;-3.9254,.2106,-.8609;-4.9984,-1.0159,1.0535;-4.9716,-.1231,-1.8674;-6.2384,-1.0506,.1405;-5.8575,-1.2647,-1.3339;-2.7105,.3353,1.0891;-2.7015,1.0238,-1.0982;4.1694,.7728,.6504;1.9138,-1.1321,-.2797;4.8221,1.3377,-2.3506;3.7073,2.152,-1.2453;3.1087,1.477,-2.7699;3.4992,-2.1517,-1.7651;4.7993,-1.2409,-2.5482;3.1312,-1.069,-3.113;4.072,-2.3277,.3941;-.5879,2.499,-.3626;-.5932,1.9616,1.3455;5.7388,-2.8629,3.3229;6.9809,-2.881,2.0807;5.4006,-3.6208,1.7538;5.7097,.6984,1.9952;7.1506,-.3017,2.2241;5.9027,-.2785,3.4591;-4.6088,-2.0282,1.2182;-5.2435,-.6178,2.0427;-5.5721,.7736,-2.0648;-4.503,-.3933,-2.8185;-6.9157,-1.8403,.4738;-6.7766,-.101,.2365;-6.7572,-1.3468,-1.9481;-5.3133,-2.2109,-1.4297; Gaussian 16 10-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(C19H25NO4)] 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 0 306.2075999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;5;1;2;3;4;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/rA:49nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2331,.6134,-.0147;1.8902,2.0733,.4354;-2.3343,.1604,2.2315;-2.3154,1.5323,-2.1323;-2.031,1.1088,.1334;3.5573,-.022,-1.2815;3.8831,-.163,.1845;2.4151,-.1725,-.2628;3.807,1.3196,-1.9415;3.7549,-1.1952,-2.2228;4.4627,-1.3888,.7779;1.5416,.956,.0904;5.4076,-1.451,1.73;-.7266,1.6553,.31;5.9008,-2.7809,2.2414;6.0656,-.2593,2.375;-3.933,-.1887,.4208;-3.9254,.2106,-.8609;-4.9984,-1.0159,1.0535;-4.9716,-.1231,-1.8674;-6.2384,-1.0506,.1405;-5.8575,-1.2647,-1.3339;-2.7105,.3353,1.0891;-2.7015,1.0238,-1.0982;4.1694,.7728,.6504;1.9138,-1.1321,-.2797;4.8221,1.3377,-2.3506;3.7073,2.152,-1.2453;3.1087,1.477,-2.7699;3.4992,-2.1517,-1.7651;4.7993,-1.2409,-2.5482;3.1312,-1.069,-3.113;4.072,-2.3277,.3941;-.5879,2.499,-.3626;-.5932,1.9616,1.3455;5.7388,-2.8629,3.3229;6.9809,-2.881,2.0807;5.4006,-3.6208,1.7538;5.7097,.6984,1.9952;7.1506,-.3017,2.2241;5.9027,-.2785,3.4591;-4.6088,-2.0282,1.2182;-5.2435,-.6178,2.0427;-5.5721,.7736,-2.0648;-4.503,-.3933,-2.8185;-6.9157,-1.8403,.4738;-6.7766,-.101,.2365;-6.7572,-1.3468,-1.9481;-5.3133,-2.2109,-1.4297; 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 Tetramethrin_1R CONF170 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 702 A 678 A 678 1064 702 89 89 2016.8572674135 49 49 49 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 -0.0478985194 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.253848 0.000000 3.441253 4.973074 0.000000 3.438545 4.957117 4.574386 0.000000 2.322390 4.049313 2.322385 2.322419 0.000000 3.613642 3.180734 6.861834 6.134182 5.874445 0.000000 3.736980 3.005977 6.553686 6.831085 6.049519 1.508404 0.000000 2.332428 2.409731 5.374838 5.364626 4.643954 1.537853 1.534698 0.000000 4.121191 3.145153 7.514896 6.129130 6.199360 1.515895 2.593091 2.642382 0.000000 4.533179 4.607208 7.665291 6.655554 6.658583 1.517100 2.622412 2.585072 2.531064 0.000000 4.746139 4.326755 7.121204 7.933722 6.987171 2.632242 1.479971 2.598981 3.893603 3.089052 0.000000 1.356653 1.220224 4.498860 4.488761 3.576084 2.627062 2.596892 1.470144 3.064814 3.857110 3.808305 0.000000 5.837934 5.144818 7.923737 9.135818 8.027131 3.812492 2.524190 3.815903 4.870149 4.292048 1.342939 4.840285 0.000000 1.453289 2.652963 2.917415 2.916211 1.425166 4.868038 4.956983 3.679583 5.073075 5.884259 6.034377 2.383695 7.021004 0.000000 6.980963 6.550567 8.744613 10.258603 9.082215 5.051165 3.892926 5.022410 6.220501 5.200765 2.479552 6.131389 1.507769 8.205646 0.000000 6.363168 5.161106 8.411558 9.683328 8.511789 4.440499 3.093648 4.504625 5.121185 5.230210 2.529024 5.211809 1.506320 7.352805 2.530508 0.000000 4.264895 6.247083 2.440495 3.478036 2.320300 7.683058 7.819695 6.384778 8.231856 8.191786 8.488472 5.602700 9.516001 3.700421 10.331355 10.187952 0.000000 4.262769 6.242650 3.478010 2.440353 2.320368 7.498060 7.887004 6.380112 7.885931 7.925772 8.694959 5.598933 9.827438 3.699991 10.729701 10.512394 1.342476 0.000000 5.582474 7.574783 3.141412 4.882698 3.763835 8.924058 8.964540 7.576477 9.589568 9.348048 9.472370 6.898318 10.437033 5.092701 11.104857 11.168213 1.489829 2.514042 0.000000 5.573512 7.563818 4.882294 3.140964 3.764075 8.549569 9.089447 7.559126 8.896708 8.799298 9.879505 6.886147 11.064968 5.091522 11.922886 11.825223 2.513813 1.489679 3.054464 0.000000 6.683805 8.713184 4.591362 5.217916 4.729232 9.951614 10.160418 8.707232 10.529157 10.269932 10.725314 8.034723 11.760790 6.142480 12.440524 12.530197 2.477183 2.818411 1.540270 2.548894 0.000000 6.508672 8.619687 5.211120 4.583283 4.735901 9.496550 9.919597 8.412808 10.022507 9.653643 10.534712 7.855326 11.675842 6.128152 12.383000 12.527007 2.817925 2.476548 2.549486 1.540332 1.537795 0.000000 3.156028 4.961268 1.215340 3.459260 1.404819 6.710588 6.673974 5.325116 7.254764 7.423769 7.383966 4.411659 8.336975 2.506997 9.229964 8.889640 1.488510 2.300862 2.657325 3.750209 3.907274 4.281909 0.000000 3.154999 4.953444 3.459294 1.215343 1.404826 6.348146 6.812522 5.320532 6.569581 6.919064 7.788734 4.406891 8.937593 2.506332 9.981330 9.516830 2.300877 1.488456 3.750421 2.657177 4.283365 3.905509 2.293104 0.000000 3.995249 2.632929 6.721068 7.097401 6.230946 2.176821 1.083861 2.192065 2.673635 3.507148 2.185078 2.693053 2.764782 4.986542 4.261186 2.763162 8.162433 8.253789 9.349299 9.523639 10.578575 10.422419 6.907699 7.094298 0.000000 2.437561 3.284286 5.101274 5.330808 4.555629 2.221911 2.243376 1.082734 3.515236 2.677544 2.771445 2.153055 4.043202 3.884467 4.997039 5.004636 5.963691 6.019685 7.040527 7.137776 8.163402 7.843588 5.040918 5.159304 3.095367 0.000000 5.199999 4.110865 8.578807 7.143545 7.292986 2.142791 3.092056 3.526127 1.094574 2.751512 4.165326 4.106832 4.977045 6.161851 6.261983 5.140840 9.309266 8.944739 10.656887 9.913847 11.586381 11.039012 8.341258 7.633584 3.122696 4.341283 0.000000 3.993900 2.476397 7.249459 6.119141 5.993024 2.179434 2.726624 2.835201 1.089742 3.487346 4.147337 2.811496 4.972405 4.724938 6.426614 4.947958 8.162596 7.885050 9.545040 8.993662 10.540066 10.157063 7.066623 6.508953 2.389393 3.864449 1.768561 0.000000 4.075061 3.480594 7.508263 5.461779 5.914504 2.159534 3.466732 3.080232 1.094853 2.803140 4.757360 3.302842 5.840176 4.922165 7.144122 6.182911 7.908284 7.397754 9.303653 8.286516 10.110769 9.485333 7.075227 6.062879 3.649605 3.799529 1.769464 1.771597 0.000000 4.623475 5.028048 7.439608 6.893172 6.694602 2.184653 2.811237 2.710917 3.489357 1.090698 2.824342 4.114906 4.043394 6.054433 4.713336 5.225707 7.991774 7.843587 9.024564 8.710892 9.983151 9.408491 7.272637 6.998293 3.851773 2.399859 3.777341 4.339898 3.785379 0.000000 5.541402 5.324338 8.700428 7.647439 7.704880 2.152421 3.077148 3.471161 2.812272 1.094898 3.346283 4.732987 4.326317 6.862445 5.150190 5.177325 9.283072 9.004136 10.441154 9.858204 11.362047 10.725800 8.491848 7.968268 3.831775 3.672068 2.586202 3.794950 3.208451 1.770056 0.000000 4.563822 4.899489 7.742493 6.115062 6.475325 2.152230 3.501381 3.072452 2.744918 1.094247 4.124753 4.109610 5.364953 5.832764 6.266603 6.275696 7.947653 7.516946 9.135210 8.252354 9.918368 9.165124 7.331758 6.516059 4.316593 3.084390 3.038495 3.767609 2.569077 1.767571 1.769545 0.000000 4.853266 4.912300 7.113878 7.879179 7.008854 2.896346 2.182949 2.796705 4.339144 2.869015 1.086923 4.156659 2.082571 6.236817 2.638595 3.489467 8.285874 8.483864 9.188427 9.579234 10.392254 10.134638 7.319593 7.703187 3.112559 2.557591 4.640146 4.784124 5.041291 2.240844 3.219809 3.843065 0.000000 2.085778 2.637993 3.904871 2.655293 2.064191 4.937819 5.232178 4.020557 4.816573 5.997278 6.474825 2.668467 7.478494 1.087871 8.761343 7.705290 4.361955 4.077184 5.814774 5.325065 6.691824 6.548030 3.360696 2.680354 5.161182 4.410226 5.879566 4.398652 4.528220 6.348188 6.912712 5.841791 6.751591 0.000000 2.085776 2.647221 2.657228 3.904528 2.064842 5.297317 5.089095 4.023752 5.529747 6.450090 6.091670 2.672755 6.913990 1.088033 8.091080 7.094438 4.078348 4.363184 5.325068 5.817153 6.511058 6.730596 2.682081 3.360909 4.957650 4.300815 6.586018 5.024127 5.556556 6.583441 7.382094 6.552323 6.408337 1.790615 0.000000 7.316870 6.893150 8.689432 10.674592 9.290674 5.833521 4.536741 5.580507 6.995638 6.121379 3.206043 6.530661 2.154150 8.443512 1.096639 2.789973 10.445860 10.970225 11.128682 12.213027 12.524524 12.598145 9.306337 10.290266 4.777389 5.532141 7.118533 7.081235 7.929326 5.604386 6.162995 7.172009 3.412057 9.075220 8.202418 0.000000 7.882524 7.291606 9.800310 11.119715 10.046130 5.585636 4.536407 5.802959 6.625447 5.636371 3.204011 6.947664 2.154780 9.116971 1.096583 2.792451 11.362939 11.711428 12.167029 12.886274 13.485684 13.382683 10.259168 10.913321 4.827056 5.857088 6.487962 6.863614 7.583809 5.238734 5.373568 6.713982 3.407681 9.602121 9.019864 1.756786 0.000000 6.910820 6.817953 8.622925 10.059510 8.956785 5.055948 4.089225 4.987061 6.372042 4.940171 2.610431 6.213408 2.169978 8.213703 1.092404 3.482505 10.033556 10.415872 10.743128 11.529546 12.028069 11.909252 9.048888 9.764721 4.694387 4.742019 6.462782 6.722127 7.190600 4.261070 4.953043 5.945397 2.299171 8.820066 8.200954 1.775020 1.775249 0.000000 5.834392 4.348818 8.065459 9.062811 7.972021 3.986032 2.712368 4.087976 4.416286 5.019778 2.719039 4.589989 2.186618 6.721763 3.493207 1.089986 9.810555 10.061306 10.885241 11.387941 12.217029 12.195764 8.476583 8.967871 2.046113 4.789009 4.481328 4.077140 5.484311 5.210445 5.023076 5.988779 3.795048 6.961434 6.460987 3.800847 3.799353 4.336961 0.000000 7.328170 6.042562 9.496196 10.580576 9.521706 5.027928 3.854352 5.350430 5.582204 5.666105 3.240189 6.131579 2.145499 8.339364 2.776513 1.096351 11.229924 11.509030 12.226149 12.795379 13.570856 13.520300 9.946635 10.481345 3.538226 5.863726 5.388677 5.469359 6.666457 5.715744 5.402375 6.725298 4.114810 8.626715 8.115485 3.124188 2.588882 3.781610 1.768829 0.000000 6.708742 5.547425 8.339560 10.103489 8.713690 5.295282 3.849012 5.101695 6.009339 6.143077 3.239701 5.647265 2.147012 7.589753 2.783023 1.096372 10.294658 10.746750 11.187686 12.109789 12.610137 12.737667 8.954360 9.823260 3.463852 5.533420 6.126343 5.732164 7.049023 6.047987 6.183105 7.176237 4.116420 8.027940 7.189010 2.593262 3.136217 3.785715 1.770443 1.755820 0.000000 5.651760 7.724777 3.315131 5.400235 4.202743 8.772583 8.755573 7.414305 9.592615 9.082187 9.104630 6.928547 10.046111 5.428088 10.586090 10.881604 2.115737 3.130786 1.097102 3.644478 2.184600 2.942029 3.034207 4.279959 9.231721 6.752133 10.630528 9.628075 9.367599 8.640311 10.164587 8.921149 8.724994 6.257935 5.662158 10.592401 11.653018 10.149484 10.700938 11.928018 10.889247 0.000000 5.978464 7.791978 3.017379 5.534190 4.116680 9.426479 9.324930 8.010444 10.076688 9.974915 9.818516 7.233643 10.688225 5.345204 11.353998 11.319591 2.128868 3.294611 1.094108 3.950695 2.189889 3.492449 2.869474 4.361400 9.616358 7.542206 11.155344 9.929681 9.864539 9.658482 11.059960 9.844789 9.613523 6.097066 5.363296 11.282251 12.432182 11.063376 11.032104 12.399480 11.240961 1.752651 0.000000 6.158646 7.976574 5.414566 3.344528 4.181387 9.197369 9.764097 8.242410 9.395806 9.533834 10.651418 7.435212 11.828101 5.467679 12.759505 12.498557 3.129106 2.116177 3.640829 1.097113 2.938615 2.184119 4.281169 3.039316 10.112795 7.928242 10.413420 9.416900 8.737744 9.535977 10.576308 8.957723 10.424636 5.542217 6.150682 13.045584 13.715649 12.421488 11.990345 13.469198 12.778566 4.422270 4.349266 0.000000 5.595104 7.585805 5.523771 2.993989 4.132899 8.213882 8.910541 7.378344 8.529920 8.318094 9.711200 6.842431 10.955737 5.314592 11.812776 11.776449 3.295470 2.128538 3.952923 1.094136 3.492767 2.190430 4.360443 2.865838 9.412912 6.940216 9.495929 8.738519 7.838252 8.260517 9.344773 7.669675 9.359134 5.451980 6.178235 12.194639 12.730688 11.375608 11.342948 12.698176 12.153194 4.356517 4.922427 1.752896 0.000000 7.574002 9.636507 5.299219 6.271296 5.716141 10.773645 10.932163 9.507280 11.436656 11.025006 11.391413 8.915867 12.393356 7.109923 12.971995 13.214696 3.409920 3.863927 2.166111 3.494287 1.092465 2.172395 4.774522 5.332375 11.390325 8.889904 12.484174 11.477897 11.046102 10.657417 12.113428 10.695846 10.998850 7.718173 7.428934 13.011520 14.027903 12.510053 12.967721 14.258129 13.253844 2.431323 2.598520 3.883671 4.330689 0.000000 7.050547 8.937634 4.876733 5.308631 4.898551 10.445108 10.660057 9.205552 10.898460 10.870096 11.325766 8.386389 12.349470 6.300214 13.111766 13.019991 2.850983 3.071015 2.160251 2.772246 1.095782 2.159924 4.177443 4.433247 10.988646 8.766611 11.970573 10.825171 10.452245 10.667898 11.960652 10.503394 11.075918 6.739384 6.612073 13.182908 14.156242 12.766228 12.634919 14.069829 13.083681 3.062200 2.424861 2.740861 3.819450 1.760866 0.000000 7.512989 9.599776 6.269172 5.296461 5.718396 10.420561 10.916314 9.399477 10.895568 10.516808 11.546343 8.850326 12.709168 7.104882 13.410200 13.575546 3.863851 3.409823 3.494658 2.166191 2.172333 1.092452 5.331994 4.773999 11.429585 8.832685 11.893260 11.056268 10.294949 10.289560 11.572620 9.960667 11.122962 7.440685 7.732291 13.646663 14.398639 12.910779 13.234674 14.557760 13.807719 3.886555 4.330043 2.431952 2.597780 2.476761 2.514913 0.000000 6.382888 8.586207 5.282192 4.846896 4.923166 9.137814 9.558908 8.077370 9.793194 9.159271 10.055722 7.702526 11.202620 6.245902 11.813395 12.155740 3.069063 2.848455 2.773731 2.160441 2.160452 1.095801 4.427435 4.170703 10.156272 7.397080 10.778067 10.021931 9.291222 8.819015 10.220405 8.685979 9.561541 6.756529 6.884092 12.048199 12.803045 11.265406 11.903771 13.128005 12.386803 2.746077 3.821060 3.062376 2.426800 2.515702 3.060961 1.760837 0.000000 C19H25NO4 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 0 306.2075999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;5;1;2;3;4;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/rA:49nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0988,-.3718,-.5341;1.713,-.9577,-1.9938;-2.19,2.0595,-1.3661;-2.7041,-2.3383,-.2173;-2.1605,-.2419,-1.0557;3.3006,-1.4942,.7096;3.786,-.2245,.0558;2.2817,-.4231,.286;3.407,-2.7864,-.0759;3.461,-1.6912,2.2053;4.4898,.8528,.7869;1.3907,-.618,-.867;5.5317,1.5757,.3447;-.8761,-.5348,-1.5995;6.1468,2.6491,1.2067;6.1887,1.4128,-1.0009;-3.9491,.908,-.127;-4.0979,-.3821,.2135;-4.896,2.0019,.2285;-5.2247,-.9301,1.0192;-6.2215,1.3978,.7291;-5.9868,.225,1.6957;-2.6931,1.0502,-.913;-2.9513,-1.1545,-.3379;4.0689,-.3595,-.9817;1.8338,.1275,1.1036;4.371,-3.2596,.1359;3.3364,-2.6275,-1.1517;2.618,-3.4843,.2225;3.3067,-.7717,2.7713;4.4664,-2.0638,2.427;2.7413,-2.4334,2.5636;4.1121,1.0708,1.7824;-.8545,-1.562,-1.9572;-.6512,.1594,-2.4065;6.104,3.6215,.7016;7.2078,2.4394,1.3877;5.644,2.7404,2.1722;5.7439,.6302,-1.6154;7.2526,1.1804,-.874;6.1421,2.3544,-1.5607;-4.4374,2.6283,1.0037;-5.0568,2.6534,-.6357;-5.89,-1.4983,.3572;-4.8448,-1.6432,1.757;-6.8165,2.1744,1.2153;-6.797,1.0414,-.1325;-6.9404,-.1427,2.0816;-5.4055,.5792,2.5544; 0.4583833 0.0898562 0.0849957 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= 678 RedAO= T EigKep= 2.02D-06 NBF= 678 NBsUse= 677 1.00D-06 EigRej= 9.50D-07 NBFU= 677 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= 680 680 680 680 680 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1095.10574914803 -1095.10574915 1 1.090393885774e+03 -6.585894884359e+03 2.383569948356e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414578430 LenY= 1414084924 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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1.21103 1.21799 1.23636 1.24784 1.25390 1.25682 1.27243 1.28343 1.30096 1.30712 1.30862 1.32475 1.34844 1.35393 1.35722 1.37218 1.37871 1.39126 1.39422 1.40593 1.41087 1.41731 1.42391 1.44219 1.44811 1.45276 1.46481 1.46870 1.47211 1.47545 1.48202 1.49977 1.50437 1.50860 1.51495 1.52167 1.52408 1.53022 1.55755 1.55813 1.56420 1.57038 1.57367 1.57788 1.58614 1.58844 1.59533 1.59742 1.60312 1.60656 1.61761 1.62063 1.63170 1.63555 1.63865 1.64153 1.65070 1.65938 1.66332 1.66787 1.67710 1.67916 1.68598 1.69320 1.69655 1.70445 1.71526 1.71918 1.72102 1.72530 1.72779 1.73316 1.74304 1.74866 1.75543 1.76100 1.76345 1.77489 1.78072 1.78859 1.79117 1.80185 1.81122 1.81992 1.82843 1.83366 1.83734 1.85024 1.85249 1.86739 1.88165 1.88823 1.89189 1.90094 1.90980 1.91534 1.92756 1.93505 1.95451 1.95559 1.96935 1.97482 1.98679 1.99185 2.00365 2.00552 2.02180 2.03973 2.04050 2.04764 2.05459 2.05889 2.08729 2.09384 2.10058 2.10982 2.12302 2.13942 2.14497 2.16588 2.17465 2.18102 2.18535 2.18921 2.21482 2.21742 2.22687 2.23201 2.24478 2.25676 2.26199 2.28120 2.28826 2.29232 2.30991 2.32572 2.33449 2.34530 2.34898 2.36703 2.38902 2.40790 2.41900 2.42565 2.43984 2.45108 2.45664 2.46466 2.47047 2.48613 2.50472 2.50881 2.51404 2.51489 2.52012 2.52188 2.53300 2.54161 2.55010 2.55076 2.55193 2.55796 2.56057 2.56833 2.57861 2.59474 2.59950 2.60277 2.61786 2.61904 2.63452 2.63773 2.65174 2.66343 2.66806 2.68477 2.69061 2.70448 2.71496 2.72381 2.72901 2.74042 2.74493 2.75729 2.76665 2.76964 2.77079 2.77862 2.78478 2.79021 2.80838 2.81826 2.82393 2.82864 2.83550 2.85250 2.86226 2.86818 2.86903 2.87881 2.88336 2.88931 2.89540 2.90598 2.91202 2.92243 2.93695 2.93988 2.94236 2.95098 2.96876 2.97262 2.99053 3.00478 3.03601 3.04761 3.06378 3.06978 3.08302 3.08839 3.09803 3.10693 3.11292 3.13026 3.16286 3.18167 3.18714 3.20677 3.21337 3.22361 3.24317 3.24999 3.30171 3.30840 3.33496 3.34547 3.35785 3.35942 3.40557 3.41237 3.45303 3.46595 3.48382 3.52643 3.55948 3.58010 3.61201 3.65182 3.66144 3.69966 3.71190 3.74675 3.76915 3.78276 3.78627 3.80219 3.83068 3.83482 3.83607 3.84007 3.84202 3.84566 3.85436 3.85872 3.86328 3.90257 3.91761 3.93412 4.01037 4.07908 4.14051 4.14872 4.16240 4.19067 4.23787 4.26618 4.28118 4.31058 4.31387 4.40508 4.48700 4.56531 4.59498 4.95830 5.01445 5.04558 5.06080 5.06902 5.09668 5.23177 5.26222 5.27547 5.38833 5.64134 5.73968 5.78497 5.87852 23.65088 23.69647 23.80780 23.84122 23.84483 23.84824 23.85975 23.87598 23.89141 23.93530 23.94183 23.95137 23.95969 23.97697 23.99629 23.99796 24.01652 24.19682 24.24878 35.54645 49.91528 49.99095 50.01582 50.05904 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 O O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.069583 -0.390501 -0.402643 -0.403605 0.224733 0.315019 0.485104 -0.244019 -0.582478 -0.594634 -0.176555 -0.001755 0.162008 -0.392616 -0.643342 -0.766974 0.674989 0.684523 -0.749089 -0.740482 -0.302956 -0.327683 -0.058386 -0.043200 0.168705 0.193900 0.162150 0.157856 0.158667 0.153498 0.159839 0.162925 0.139205 0.230826 0.234534 0.158256 0.160577 0.151004 0.152623 0.164608 0.163138 0.204346 0.193633 0.203986 0.194339 0.166088 0.171100 0.166767 0.171556 0.00000 -3.4515 1.4522 4.3198 5.7168 -98.1039 -156.2051 -145.3176 -3.4152 0.0664 2.2471 35.1050 -22.9963 -12.1087 -3.4152 0.0664 2.2471 -154.5119 8.2506 6.5705 29.8027 51.0873 34.5043 -23.9677 -0.9908 16.0334 -18.5927 -12881.2010 -2212.9213 -1259.9600 16.3341 -210.3945 -66.2452 17.6512 31.6686 0.3103 -2711.5078 -2609.4424 -569.5068 3.0851 -30.6315 34.2972 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON20 APULGAR 2024-10-10T00:00:00.000 0 Wavefunction Tetramethrin_1RCONF170 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1095.1057491 RMSD=3.496e-09 Dipole=-1.3984058,-1.6693932,-0.5624387 Quadrupole=26.0881199,-9.7962253,-16.2918946,-0.9490046,2.4700983,2.9195998 PG=C01 [X(C19H25N1O4)] 0 0.2331220994 0.6133981213 -0.01471966 0 1.8902022082 2.0733030325 0.4353858205 0 -2.3342934852 0.1604120267 2.2314776152 0 -2.3154200283 1.5322843411 -2.1323070248 0 -2.0309652958 1.1088439708 0.1333971825 0 3.5572719749 -0.0219971099 -1.2814911444 0 3.8831155975 -0.1630480132 0.1845279642 0 2.4150869598 -0.1725468267 -0.2627964203 0 3.807046889 1.3196139472 -1.9415128718 0 3.7549069421 -1.1952312453 -2.2227957781 0 4.4626562497 -1.3887785523 0.7778497705 0 1.5415912976 0.9559914028 0.0903772349 0 5.4076373746 -1.4510030303 1.7300180968 0 -0.726617424 1.6552746401 0.3099999905 0 5.9007953131 -2.780924879 2.2413605642 0 6.0655591259 -0.2593276951 2.3750370927 0 -3.9329656107 -0.188677426 0.4208419448 0 -3.9253653865 0.2106138562 -0.8608558434 0 -4.9983550538 -1.0158754611 1.0535175384 0 -4.9715957981 -0.1230792155 -1.8674321067 0 -6.238362475 -1.0506447635 0.1404989624 0 -5.8574764987 -1.2646617039 -1.333928171 0 -2.7104632067 0.3352936697 1.0891268671 0 -2.701457649 1.0237793461 -1.0981622925 0 4.1693936749 0.772775927 0.6503970458 0 1.9138108667 -1.1321037321 -0.2796994927 0 4.8221349334 1.3376531954 -2.3506144903 0 3.7072883267 2.1519655247 -1.2452544834 0 3.1087293507 1.4769740173 -2.76994086 0 3.4991799002 -2.1516557402 -1.7651088952 0 4.7993454296 -1.2408915205 -2.548165656 0 3.131193706 -1.0689984267 -3.112976943 0 4.0720106818 -2.3276857439 0.3941180844 0 -0.5879044472 2.4989622123 -0.3626163982 0 -0.5931566084 1.9615983191 1.3454566528 0 5.7387765843 -2.8629392551 3.3228597826 0 6.9809114704 -2.8810161003 2.0806560605 0 5.4006143657 -3.6208392596 1.7538062379 0 5.7097353486 0.6983536252 1.9951603793 0 7.1506493459 -0.3016920943 2.2241429698 0 5.9027358318 -0.2784526318 3.4590822841 0 -4.6088120562 -2.0281830141 1.2182094577 0 -5.2434729779 -0.6178049122 2.0427238286 0 -5.57207259 0.7736473495 -2.0648297817 0 -4.5029772669 -0.3932535065 -2.8185031865 0 -6.9157452554 -1.8402733504 0.4738436559 0 -6.7766345734 -0.1010247934 0.2365390383 0 -6.7572197884 -1.3467731983 -1.9480712738 0 -5.3132543488 -2.2109359465 -1.4296764791 Gaussian 16 10-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(C19H25NO4)] 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 0 306.2075999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;5;1;2;3;4;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/rA:49nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2331,.6134,-.0147;1.8902,2.0733,.4354;-2.3343,.1604,2.2315;-2.3154,1.5323,-2.1323;-2.031,1.1088,.1334;3.5573,-.022,-1.2815;3.8831,-.163,.1845;2.4151,-.1725,-.2628;3.807,1.3196,-1.9415;3.7549,-1.1952,-2.2228;4.4627,-1.3888,.7779;1.5416,.956,.0904;5.4076,-1.451,1.73;-.7266,1.6553,.31;5.9008,-2.7809,2.2414;6.0656,-.2593,2.375;-3.933,-.1887,.4208;-3.9254,.2106,-.8609;-4.9984,-1.0159,1.0535;-4.9716,-.1231,-1.8674;-6.2384,-1.0506,.1405;-5.8575,-1.2647,-1.3339;-2.7105,.3353,1.0891;-2.7015,1.0238,-1.0982;4.1694,.7728,.6504;1.9138,-1.1321,-.2797;4.8221,1.3377,-2.3506;3.7073,2.152,-1.2453;3.1087,1.477,-2.7699;3.4992,-2.1517,-1.7651;4.7993,-1.2409,-2.5482;3.1312,-1.069,-3.113;4.072,-2.3277,.3941;-.5879,2.499,-.3626;-.5932,1.9616,1.3455;5.7388,-2.8629,3.3229;6.9809,-2.881,2.0807;5.4006,-3.6208,1.7538;5.7097,.6984,1.9952;7.1506,-.3017,2.2241;5.9027,-.2785,3.4591;-4.6088,-2.0282,1.2182;-5.2435,-.6178,2.0427;-5.5721,.7736,-2.0648;-4.503,-.3933,-2.8185;-6.9157,-1.8403,.4738;-6.7766,-.101,.2365;-6.7572,-1.3468,-1.9481;-5.3133,-2.2109,-1.4297; 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 Tetramethrin_1R CONF170 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 702 A 678 A 678 1064 702 89 89 2016.8572674135 49 49 49 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 -0.0478985194 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.253848 0.000000 3.441253 4.973074 0.000000 3.438545 4.957117 4.574386 0.000000 2.322390 4.049313 2.322385 2.322419 0.000000 3.613642 3.180734 6.861834 6.134182 5.874445 0.000000 3.736980 3.005977 6.553686 6.831085 6.049519 1.508404 0.000000 2.332428 2.409731 5.374838 5.364626 4.643954 1.537853 1.534698 0.000000 4.121191 3.145153 7.514896 6.129130 6.199360 1.515895 2.593091 2.642382 0.000000 4.533179 4.607208 7.665291 6.655554 6.658583 1.517100 2.622412 2.585072 2.531064 0.000000 4.746139 4.326755 7.121204 7.933722 6.987171 2.632242 1.479971 2.598981 3.893603 3.089052 0.000000 1.356653 1.220224 4.498860 4.488761 3.576084 2.627062 2.596892 1.470144 3.064814 3.857110 3.808305 0.000000 5.837934 5.144818 7.923737 9.135818 8.027131 3.812492 2.524190 3.815903 4.870149 4.292048 1.342939 4.840285 0.000000 1.453289 2.652963 2.917415 2.916211 1.425166 4.868038 4.956983 3.679583 5.073075 5.884259 6.034377 2.383695 7.021004 0.000000 6.980963 6.550567 8.744613 10.258603 9.082215 5.051165 3.892926 5.022410 6.220501 5.200765 2.479552 6.131389 1.507769 8.205646 0.000000 6.363168 5.161106 8.411558 9.683328 8.511789 4.440499 3.093648 4.504625 5.121185 5.230210 2.529024 5.211809 1.506320 7.352805 2.530508 0.000000 4.264895 6.247083 2.440495 3.478036 2.320300 7.683058 7.819695 6.384778 8.231856 8.191786 8.488472 5.602700 9.516001 3.700421 10.331355 10.187952 0.000000 4.262769 6.242650 3.478010 2.440353 2.320368 7.498060 7.887004 6.380112 7.885931 7.925772 8.694959 5.598933 9.827438 3.699991 10.729701 10.512394 1.342476 0.000000 5.582474 7.574783 3.141412 4.882698 3.763835 8.924058 8.964540 7.576477 9.589568 9.348048 9.472370 6.898318 10.437033 5.092701 11.104857 11.168213 1.489829 2.514042 0.000000 5.573512 7.563818 4.882294 3.140964 3.764075 8.549569 9.089447 7.559126 8.896708 8.799298 9.879505 6.886147 11.064968 5.091522 11.922886 11.825223 2.513813 1.489679 3.054464 0.000000 6.683805 8.713184 4.591362 5.217916 4.729232 9.951614 10.160418 8.707232 10.529157 10.269932 10.725314 8.034723 11.760790 6.142480 12.440524 12.530197 2.477183 2.818411 1.540270 2.548894 0.000000 6.508672 8.619687 5.211120 4.583283 4.735901 9.496550 9.919597 8.412808 10.022507 9.653643 10.534712 7.855326 11.675842 6.128152 12.383000 12.527007 2.817925 2.476548 2.549486 1.540332 1.537795 0.000000 3.156028 4.961268 1.215340 3.459260 1.404819 6.710588 6.673974 5.325116 7.254764 7.423769 7.383966 4.411659 8.336975 2.506997 9.229964 8.889640 1.488510 2.300862 2.657325 3.750209 3.907274 4.281909 0.000000 3.154999 4.953444 3.459294 1.215343 1.404826 6.348146 6.812522 5.320532 6.569581 6.919064 7.788734 4.406891 8.937593 2.506332 9.981330 9.516830 2.300877 1.488456 3.750421 2.657177 4.283365 3.905509 2.293104 0.000000 3.995249 2.632929 6.721068 7.097401 6.230946 2.176821 1.083861 2.192065 2.673635 3.507148 2.185078 2.693053 2.764782 4.986542 4.261186 2.763162 8.162433 8.253789 9.349299 9.523639 10.578575 10.422419 6.907699 7.094298 0.000000 2.437561 3.284286 5.101274 5.330808 4.555629 2.221911 2.243376 1.082734 3.515236 2.677544 2.771445 2.153055 4.043202 3.884467 4.997039 5.004636 5.963691 6.019685 7.040527 7.137776 8.163402 7.843588 5.040918 5.159304 3.095367 0.000000 5.199999 4.110865 8.578807 7.143545 7.292986 2.142791 3.092056 3.526127 1.094574 2.751512 4.165326 4.106832 4.977045 6.161851 6.261983 5.140840 9.309266 8.944739 10.656887 9.913847 11.586381 11.039012 8.341258 7.633584 3.122696 4.341283 0.000000 3.993900 2.476397 7.249459 6.119141 5.993024 2.179434 2.726624 2.835201 1.089742 3.487346 4.147337 2.811496 4.972405 4.724938 6.426614 4.947958 8.162596 7.885050 9.545040 8.993662 10.540066 10.157063 7.066623 6.508953 2.389393 3.864449 1.768561 0.000000 4.075061 3.480594 7.508263 5.461779 5.914504 2.159534 3.466732 3.080232 1.094853 2.803140 4.757360 3.302842 5.840176 4.922165 7.144122 6.182911 7.908284 7.397754 9.303653 8.286516 10.110769 9.485333 7.075227 6.062879 3.649605 3.799529 1.769464 1.771597 0.000000 4.623475 5.028048 7.439608 6.893172 6.694602 2.184653 2.811237 2.710917 3.489357 1.090698 2.824342 4.114906 4.043394 6.054433 4.713336 5.225707 7.991774 7.843587 9.024564 8.710892 9.983151 9.408491 7.272637 6.998293 3.851773 2.399859 3.777341 4.339898 3.785379 0.000000 5.541402 5.324338 8.700428 7.647439 7.704880 2.152421 3.077148 3.471161 2.812272 1.094898 3.346283 4.732987 4.326317 6.862445 5.150190 5.177325 9.283072 9.004136 10.441154 9.858204 11.362047 10.725800 8.491848 7.968268 3.831775 3.672068 2.586202 3.794950 3.208451 1.770056 0.000000 4.563822 4.899489 7.742493 6.115062 6.475325 2.152230 3.501381 3.072452 2.744918 1.094247 4.124753 4.109610 5.364953 5.832764 6.266603 6.275696 7.947653 7.516946 9.135210 8.252354 9.918368 9.165124 7.331758 6.516059 4.316593 3.084390 3.038495 3.767609 2.569077 1.767571 1.769545 0.000000 4.853266 4.912300 7.113878 7.879179 7.008854 2.896346 2.182949 2.796705 4.339144 2.869015 1.086923 4.156659 2.082571 6.236817 2.638595 3.489467 8.285874 8.483864 9.188427 9.579234 10.392254 10.134638 7.319593 7.703187 3.112559 2.557591 4.640146 4.784124 5.041291 2.240844 3.219809 3.843065 0.000000 2.085778 2.637993 3.904871 2.655293 2.064191 4.937819 5.232178 4.020557 4.816573 5.997278 6.474825 2.668467 7.478494 1.087871 8.761343 7.705290 4.361955 4.077184 5.814774 5.325065 6.691824 6.548030 3.360696 2.680354 5.161182 4.410226 5.879566 4.398652 4.528220 6.348188 6.912712 5.841791 6.751591 0.000000 2.085776 2.647221 2.657228 3.904528 2.064842 5.297317 5.089095 4.023752 5.529747 6.450090 6.091670 2.672755 6.913990 1.088033 8.091080 7.094438 4.078348 4.363184 5.325068 5.817153 6.511058 6.730596 2.682081 3.360909 4.957650 4.300815 6.586018 5.024127 5.556556 6.583441 7.382094 6.552323 6.408337 1.790615 0.000000 7.316870 6.893150 8.689432 10.674592 9.290674 5.833521 4.536741 5.580507 6.995638 6.121379 3.206043 6.530661 2.154150 8.443512 1.096639 2.789973 10.445860 10.970225 11.128682 12.213027 12.524524 12.598145 9.306337 10.290266 4.777389 5.532141 7.118533 7.081235 7.929326 5.604386 6.162995 7.172009 3.412057 9.075220 8.202418 0.000000 7.882524 7.291606 9.800310 11.119715 10.046130 5.585636 4.536407 5.802959 6.625447 5.636371 3.204011 6.947664 2.154780 9.116971 1.096583 2.792451 11.362939 11.711428 12.167029 12.886274 13.485684 13.382683 10.259168 10.913321 4.827056 5.857088 6.487962 6.863614 7.583809 5.238734 5.373568 6.713982 3.407681 9.602121 9.019864 1.756786 0.000000 6.910820 6.817953 8.622925 10.059510 8.956785 5.055948 4.089225 4.987061 6.372042 4.940171 2.610431 6.213408 2.169978 8.213703 1.092404 3.482505 10.033556 10.415872 10.743128 11.529546 12.028069 11.909252 9.048888 9.764721 4.694387 4.742019 6.462782 6.722127 7.190600 4.261070 4.953043 5.945397 2.299171 8.820066 8.200954 1.775020 1.775249 0.000000 5.834392 4.348818 8.065459 9.062811 7.972021 3.986032 2.712368 4.087976 4.416286 5.019778 2.719039 4.589989 2.186618 6.721763 3.493207 1.089986 9.810555 10.061306 10.885241 11.387941 12.217029 12.195764 8.476583 8.967871 2.046113 4.789009 4.481328 4.077140 5.484311 5.210445 5.023076 5.988779 3.795048 6.961434 6.460987 3.800847 3.799353 4.336961 0.000000 7.328170 6.042562 9.496196 10.580576 9.521706 5.027928 3.854352 5.350430 5.582204 5.666105 3.240189 6.131579 2.145499 8.339364 2.776513 1.096351 11.229924 11.509030 12.226149 12.795379 13.570856 13.520300 9.946635 10.481345 3.538226 5.863726 5.388677 5.469359 6.666457 5.715744 5.402375 6.725298 4.114810 8.626715 8.115485 3.124188 2.588882 3.781610 1.768829 0.000000 6.708742 5.547425 8.339560 10.103489 8.713690 5.295282 3.849012 5.101695 6.009339 6.143077 3.239701 5.647265 2.147012 7.589753 2.783023 1.096372 10.294658 10.746750 11.187686 12.109789 12.610137 12.737667 8.954360 9.823260 3.463852 5.533420 6.126343 5.732164 7.049023 6.047987 6.183105 7.176237 4.116420 8.027940 7.189010 2.593262 3.136217 3.785715 1.770443 1.755820 0.000000 5.651760 7.724777 3.315131 5.400235 4.202743 8.772583 8.755573 7.414305 9.592615 9.082187 9.104630 6.928547 10.046111 5.428088 10.586090 10.881604 2.115737 3.130786 1.097102 3.644478 2.184600 2.942029 3.034207 4.279959 9.231721 6.752133 10.630528 9.628075 9.367599 8.640311 10.164587 8.921149 8.724994 6.257935 5.662158 10.592401 11.653018 10.149484 10.700938 11.928018 10.889247 0.000000 5.978464 7.791978 3.017379 5.534190 4.116680 9.426479 9.324930 8.010444 10.076688 9.974915 9.818516 7.233643 10.688225 5.345204 11.353998 11.319591 2.128868 3.294611 1.094108 3.950695 2.189889 3.492449 2.869474 4.361400 9.616358 7.542206 11.155344 9.929681 9.864539 9.658482 11.059960 9.844789 9.613523 6.097066 5.363296 11.282251 12.432182 11.063376 11.032104 12.399480 11.240961 1.752651 0.000000 6.158646 7.976574 5.414566 3.344528 4.181387 9.197369 9.764097 8.242410 9.395806 9.533834 10.651418 7.435212 11.828101 5.467679 12.759505 12.498557 3.129106 2.116177 3.640829 1.097113 2.938615 2.184119 4.281169 3.039316 10.112795 7.928242 10.413420 9.416900 8.737744 9.535977 10.576308 8.957723 10.424636 5.542217 6.150682 13.045584 13.715649 12.421488 11.990345 13.469198 12.778566 4.422270 4.349266 0.000000 5.595104 7.585805 5.523771 2.993989 4.132899 8.213882 8.910541 7.378344 8.529920 8.318094 9.711200 6.842431 10.955737 5.314592 11.812776 11.776449 3.295470 2.128538 3.952923 1.094136 3.492767 2.190430 4.360443 2.865838 9.412912 6.940216 9.495929 8.738519 7.838252 8.260517 9.344773 7.669675 9.359134 5.451980 6.178235 12.194639 12.730688 11.375608 11.342948 12.698176 12.153194 4.356517 4.922427 1.752896 0.000000 7.574002 9.636507 5.299219 6.271296 5.716141 10.773645 10.932163 9.507280 11.436656 11.025006 11.391413 8.915867 12.393356 7.109923 12.971995 13.214696 3.409920 3.863927 2.166111 3.494287 1.092465 2.172395 4.774522 5.332375 11.390325 8.889904 12.484174 11.477897 11.046102 10.657417 12.113428 10.695846 10.998850 7.718173 7.428934 13.011520 14.027903 12.510053 12.967721 14.258129 13.253844 2.431323 2.598520 3.883671 4.330689 0.000000 7.050547 8.937634 4.876733 5.308631 4.898551 10.445108 10.660057 9.205552 10.898460 10.870096 11.325766 8.386389 12.349470 6.300214 13.111766 13.019991 2.850983 3.071015 2.160251 2.772246 1.095782 2.159924 4.177443 4.433247 10.988646 8.766611 11.970573 10.825171 10.452245 10.667898 11.960652 10.503394 11.075918 6.739384 6.612073 13.182908 14.156242 12.766228 12.634919 14.069829 13.083681 3.062200 2.424861 2.740861 3.819450 1.760866 0.000000 7.512989 9.599776 6.269172 5.296461 5.718396 10.420561 10.916314 9.399477 10.895568 10.516808 11.546343 8.850326 12.709168 7.104882 13.410200 13.575546 3.863851 3.409823 3.494658 2.166191 2.172333 1.092452 5.331994 4.773999 11.429585 8.832685 11.893260 11.056268 10.294949 10.289560 11.572620 9.960667 11.122962 7.440685 7.732291 13.646663 14.398639 12.910779 13.234674 14.557760 13.807719 3.886555 4.330043 2.431952 2.597780 2.476761 2.514913 0.000000 6.382888 8.586207 5.282192 4.846896 4.923166 9.137814 9.558908 8.077370 9.793194 9.159271 10.055722 7.702526 11.202620 6.245902 11.813395 12.155740 3.069063 2.848455 2.773731 2.160441 2.160452 1.095801 4.427435 4.170703 10.156272 7.397080 10.778067 10.021931 9.291222 8.819015 10.220405 8.685979 9.561541 6.756529 6.884092 12.048199 12.803045 11.265406 11.903771 13.128005 12.386803 2.746077 3.821060 3.062376 2.426800 2.515702 3.060961 1.760837 0.000000 C19H25NO4 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 0 306.2075999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;5;1;2;3;4;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/rA:49nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0988,-.3718,-.5341;1.713,-.9577,-1.9938;-2.19,2.0595,-1.3661;-2.7041,-2.3383,-.2173;-2.1605,-.2419,-1.0557;3.3006,-1.4942,.7096;3.786,-.2245,.0558;2.2817,-.4231,.286;3.407,-2.7864,-.0759;3.461,-1.6912,2.2053;4.4898,.8528,.7869;1.3907,-.618,-.867;5.5317,1.5757,.3447;-.8761,-.5348,-1.5995;6.1468,2.6491,1.2067;6.1887,1.4128,-1.0009;-3.9491,.908,-.127;-4.0979,-.3821,.2135;-4.896,2.0019,.2285;-5.2247,-.9301,1.0192;-6.2215,1.3978,.7291;-5.9868,.225,1.6957;-2.6931,1.0502,-.913;-2.9513,-1.1545,-.3379;4.0689,-.3595,-.9817;1.8338,.1275,1.1036;4.371,-3.2596,.1359;3.3364,-2.6275,-1.1517;2.618,-3.4843,.2225;3.3067,-.7717,2.7713;4.4664,-2.0638,2.427;2.7413,-2.4334,2.5636;4.1121,1.0708,1.7824;-.8545,-1.562,-1.9572;-.6512,.1594,-2.4065;6.104,3.6215,.7016;7.2078,2.4394,1.3877;5.644,2.7404,2.1722;5.7439,.6302,-1.6154;7.2526,1.1804,-.874;6.1421,2.3544,-1.5607;-4.4374,2.6283,1.0037;-5.0568,2.6534,-.6357;-5.89,-1.4983,.3572;-4.8448,-1.6432,1.757;-6.8165,2.1744,1.2153;-6.797,1.0414,-.1325;-6.9404,-.1427,2.0816;-5.4055,.5792,2.5544; 0.4583833 0.0898562 0.0849957 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= 678 RedAO= T EigKep= 2.02D-06 NBF= 678 NBsUse= 677 1.00D-06 EigRej= 9.50D-07 NBFU= 677 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= 680 680 680 680 680 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1095.10574914803 -1095.10574915 1 1.090393885774e+03 -6.585894884359e+03 2.383569948356e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414578430 LenY= 1414084924 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 3.0716 403.65 0.0000 0.000 89 90 0.70589 -1094.99286952 2 Singlet-A 3.7360 331.86 0.0194 0.000 86 90 0.11005 88 90 0.68072 3 Singlet-A 3.8143 325.05 0.0009 0.000 86 90 0.68672 88 90 -0.10289 4 Singlet-A 4.4304 279.85 0.0002 0.000 78 90 0.12494 83 90 0.21696 84 90 0.49452 87 90 -0.41023 5 Singlet-A 4.4540 278.37 0.0079 0.000 83 90 0.20365 84 90 0.33973 87 90 0.56260 6 Singlet-A 4.8172 257.38 0.0226 0.000 85 90 0.69409 7 Singlet-A 4.9635 249.79 0.1507 0.000 89 91 0.69776 8 Singlet-A 5.3569 231.45 0.0005 0.000 77 90 0.14453 80 90 0.11363 81 90 0.67405 9 Singlet-A 5.4028 229.48 0.0699 0.000 78 90 0.51155 79 90 -0.16658 80 90 0.12359 82 90 0.15157 83 90 -0.38465 10 Singlet-A 5.4702 226.66 0.1116 0.000 78 90 0.21701 79 90 -0.41712 83 90 0.43675 84 90 -0.23891 PT32602S 2024-10-10T04:32:43.000 -19.17983 -19.14240 -19.14234 -19.12302 -14.37473 -10.31571 -10.31270 -10.31269 -10.27470 -10.20614 -10.20533 -10.19914 -10.18806 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0.11623 0.11892 0.12132 0.12504 0.12627 0.13010 0.13372 0.13862 0.14073 0.14276 0.14657 0.14786 0.14907 0.15191 0.15615 0.15820 0.15947 0.16545 0.16589 0.16832 0.17451 0.17564 0.17961 0.18105 0.18325 0.18631 0.18876 0.19381 0.19528 0.19782 0.19814 0.20217 0.20521 0.20871 0.20964 0.21337 0.21541 0.21702 0.22140 0.22299 0.22551 0.22705 0.22819 0.23005 0.23136 0.23303 0.23565 0.23663 0.24010 0.24399 0.24480 0.24626 0.24860 0.25020 0.25293 0.25362 0.25523 0.25952 0.26108 0.26362 0.27042 0.27362 0.27461 0.27763 0.27948 0.28412 0.28573 0.28646 0.28760 0.28930 0.29095 0.29661 0.29981 0.30052 0.30306 0.30899 0.31079 0.31614 0.31745 0.31926 0.32596 0.32939 0.33308 0.33387 0.33952 0.33994 0.34688 0.34844 0.35150 0.35374 0.35959 0.37037 0.37132 0.37511 0.37740 0.38402 0.38785 0.39109 0.39484 0.40101 0.40605 0.40859 0.41560 0.42540 0.42797 0.43658 0.43758 0.44489 0.44903 0.45228 0.45891 0.46807 0.46992 0.47452 0.48091 0.48534 0.49530 0.50344 0.51226 0.51605 0.52238 0.53018 0.54188 0.54566 0.55510 0.56020 0.56149 0.56596 0.56952 0.57306 0.58272 0.58705 0.59028 0.59856 0.61328 0.61445 0.61932 0.62476 0.62749 0.63143 0.63389 0.63654 0.64404 0.64985 0.65078 0.65260 0.65617 0.66353 0.66581 0.66788 0.67474 0.67844 0.68158 0.68345 0.68915 0.69369 0.69793 0.70292 0.70580 0.70770 0.71341 0.71487 0.71812 0.72479 0.72754 0.73299 0.73419 0.73877 0.73969 0.74011 0.74192 0.74851 0.75457 0.75941 0.76098 0.76413 0.76982 0.77202 0.78135 0.78434 0.78780 0.79432 0.80183 0.81353 0.81941 0.82304 0.83730 0.84275 0.85291 0.85937 0.87884 0.88339 0.90045 0.90988 0.91433 0.92774 0.93133 0.94093 0.94663 0.95162 0.96977 0.97585 0.98340 0.99645 1.00264 1.01163 1.02410 1.02688 1.03205 1.03966 1.05285 1.06918 1.08433 1.08605 1.09681 1.09856 1.11254 1.11736 1.12259 1.13157 1.14011 1.14699 1.15729 1.16179 1.17154 1.18184 1.19156 1.20146 1.20620 1.21103 1.21799 1.23636 1.24784 1.25390 1.25682 1.27243 1.28343 1.30096 1.30712 1.30862 1.32475 1.34844 1.35393 1.35722 1.37218 1.37871 1.39126 1.39422 1.40593 1.41087 1.41731 1.42391 1.44219 1.44811 1.45276 1.46481 1.46870 1.47211 1.47545 1.48202 1.49977 1.50437 1.50860 1.51495 1.52167 1.52408 1.53022 1.55755 1.55813 1.56420 1.57038 1.57367 1.57788 1.58614 1.58844 1.59533 1.59742 1.60312 1.60656 1.61761 1.62063 1.63170 1.63555 1.63865 1.64153 1.65070 1.65938 1.66332 1.66787 1.67710 1.67916 1.68598 1.69320 1.69655 1.70445 1.71526 1.71918 1.72102 1.72530 1.72779 1.73316 1.74304 1.74866 1.75543 1.76100 1.76345 1.77489 1.78072 1.78859 1.79117 1.80185 1.81122 1.81992 1.82843 1.83366 1.83734 1.85024 1.85249 1.86739 1.88165 1.88823 1.89189 1.90094 1.90980 1.91534 1.92756 1.93505 1.95451 1.95559 1.96935 1.97482 1.98679 1.99185 2.00365 2.00552 2.02180 2.03973 2.04050 2.04764 2.05459 2.05889 2.08729 2.09384 2.10058 2.10982 2.12302 2.13942 2.14497 2.16588 2.17465 2.18102 2.18535 2.18921 2.21482 2.21742 2.22687 2.23201 2.24478 2.25676 2.26199 2.28120 2.28826 2.29232 2.30991 2.32572 2.33449 2.34530 2.34898 2.36703 2.38902 2.40790 2.41900 2.42565 2.43984 2.45108 2.45664 2.46466 2.47047 2.48613 2.50472 2.50881 2.51404 2.51489 2.52012 2.52188 2.53300 2.54161 2.55010 2.55076 2.55193 2.55796 2.56057 2.56833 2.57861 2.59474 2.59950 2.60277 2.61786 2.61904 2.63452 2.63773 2.65174 2.66343 2.66806 2.68477 2.69061 2.70448 2.71496 2.72381 2.72901 2.74042 2.74493 2.75729 2.76665 2.76964 2.77079 2.77862 2.78478 2.79021 2.80838 2.81826 2.82393 2.82864 2.83550 2.85250 2.86226 2.86818 2.86903 2.87881 2.88336 2.88931 2.89540 2.90598 2.91202 2.92243 2.93695 2.93988 2.94236 2.95098 2.96876 2.97262 2.99053 3.00478 3.03601 3.04761 3.06378 3.06978 3.08302 3.08839 3.09803 3.10693 3.11292 3.13026 3.16286 3.18167 3.18714 3.20677 3.21337 3.22361 3.24317 3.24999 3.30171 3.30840 3.33496 3.34547 3.35785 3.35942 3.40557 3.41237 3.45303 3.46595 3.48382 3.52643 3.55948 3.58010 3.61201 3.65182 3.66144 3.69966 3.71190 3.74675 3.76915 3.78276 3.78627 3.80219 3.83068 3.83482 3.83607 3.84007 3.84202 3.84566 3.85436 3.85872 3.86328 3.90257 3.91761 3.93412 4.01037 4.07908 4.14051 4.14872 4.16240 4.19067 4.23787 4.26618 4.28118 4.31058 4.31387 4.40508 4.48700 4.56531 4.59498 4.95830 5.01445 5.04558 5.06080 5.06902 5.09668 5.23177 5.26222 5.27547 5.38833 5.64134 5.73968 5.78497 5.87852 23.65088 23.69647 23.80780 23.84122 23.84483 23.84824 23.85975 23.87598 23.89141 23.93530 23.94183 23.95137 23.95969 23.97697 23.99629 23.99796 24.01652 24.19682 24.24878 35.54645 49.91528 49.99095 50.01582 50.05904 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 O O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.069583 -0.390501 -0.402643 -0.403605 0.224733 0.315019 0.485104 -0.244019 -0.582478 -0.594634 -0.176555 -0.001755 0.162008 -0.392616 -0.643342 -0.766974 0.674989 0.684523 -0.749089 -0.740482 -0.302956 -0.327683 -0.058386 -0.043200 0.168705 0.193900 0.162150 0.157856 0.158667 0.153498 0.159839 0.162925 0.139205 0.230826 0.234534 0.158256 0.160577 0.151004 0.152623 0.164608 0.163138 0.204346 0.193633 0.203986 0.194339 0.166088 0.171100 0.166767 0.171556 -0.00000 -3.4515 1.4522 4.3198 5.7168 -98.1039 -156.2051 -145.3176 -3.4152 0.0664 2.2471 35.1050 -22.9963 -12.1087 -3.4152 0.0664 2.2471 -154.5119 8.2506 6.5705 29.8027 51.0873 34.5043 -23.9677 -0.9908 16.0334 -18.5927 -12881.2010 -2212.9213 -1259.9600 16.3341 -210.3945 -66.2452 17.6512 31.6686 0.3103 -2711.5078 -2609.4424 -569.5068 3.0851 -30.6315 34.2972 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON20 APULGAR 2024-10-10T00:00:00.000 0 Electronic spectrum Tetramethrin_1R CONF170 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1095.1057491 RMSD=3.142e-09 PG=C01 [X(C19H25N1O4)] 0 0.2331220994 0.6133981213 -0.01471966 0 1.8902022082 2.0733030325 0.4353858205 0 -2.3342934852 0.1604120267 2.2314776152 0 -2.3154200283 1.5322843411 -2.1323070248 0 -2.0309652958 1.1088439708 0.1333971825 0 3.5572719749 -0.0219971099 -1.2814911444 0 3.8831155975 -0.1630480132 0.1845279642 0 2.4150869598 -0.1725468267 -0.2627964203 0 3.807046889 1.3196139472 -1.9415128718 0 3.7549069421 -1.1952312453 -2.2227957781 0 4.4626562497 -1.3887785523 0.7778497705 0 1.5415912976 0.9559914028 0.0903772349 0 5.4076373746 -1.4510030303 1.7300180968 0 -0.726617424 1.6552746401 0.3099999905 0 5.9007953131 -2.780924879 2.2413605642 0 6.0655591259 -0.2593276951 2.3750370927 0 -3.9329656107 -0.188677426 0.4208419448 0 -3.9253653865 0.2106138562 -0.8608558434 0 -4.9983550538 -1.0158754611 1.0535175384 0 -4.9715957981 -0.1230792155 -1.8674321067 0 -6.238362475 -1.0506447635 0.1404989624 0 -5.8574764987 -1.2646617039 -1.333928171 0 -2.7104632067 0.3352936697 1.0891268671 0 -2.701457649 1.0237793461 -1.0981622925 0 4.1693936749 0.772775927 0.6503970458 0 1.9138108667 -1.1321037321 -0.2796994927 0 4.8221349334 1.3376531954 -2.3506144903 0 3.7072883267 2.1519655247 -1.2452544834 0 3.1087293507 1.4769740173 -2.76994086 0 3.4991799002 -2.1516557402 -1.7651088952 0 4.7993454296 -1.2408915205 -2.548165656 0 3.131193706 -1.0689984267 -3.112976943 0 4.0720106818 -2.3276857439 0.3941180844 0 -0.5879044472 2.4989622123 -0.3626163982 0 -0.5931566084 1.9615983191 1.3454566528 0 5.7387765843 -2.8629392551 3.3228597826 0 6.9809114704 -2.8810161003 2.0806560605 0 5.4006143657 -3.6208392596 1.7538062379 0 5.7097353486 0.6983536252 1.9951603793 0 7.1506493459 -0.3016920943 2.2241429698 0 5.9027358318 -0.2784526318 3.4590822841 0 -4.6088120562 -2.0281830141 1.2182094577 0 -5.2434729779 -0.6178049122 2.0427238286 0 -5.57207259 0.7736473495 -2.0648297817 0 -4.5029772669 -0.3932535065 -2.8185031865 0 -6.9157452554 -1.8402733504 0.4738436559 0 -6.7766345734 -0.1010247934 0.2365390383 0 -6.7572197884 -1.3467731983 -1.9480712738 0 -5.3132543488 -2.2109359465 -1.4296764791 Gaussian 16 10-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(C19H25NO4)] 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 0 306.2075999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;5;1;2;3;4;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/rA:49nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2331,.6134,-.0147;1.8902,2.0733,.4354;-2.3343,.1604,2.2315;-2.3154,1.5323,-2.1323;-2.031,1.1088,.1334;3.5573,-.022,-1.2815;3.8831,-.163,.1845;2.4151,-.1725,-.2628;3.807,1.3196,-1.9415;3.7549,-1.1952,-2.2228;4.4627,-1.3888,.7779;1.5416,.956,.0904;5.4076,-1.451,1.73;-.7266,1.6553,.31;5.9008,-2.7809,2.2414;6.0656,-.2593,2.375;-3.933,-.1887,.4208;-3.9254,.2106,-.8609;-4.9984,-1.0159,1.0535;-4.9716,-.1231,-1.8674;-6.2384,-1.0506,.1405;-5.8575,-1.2647,-1.3339;-2.7105,.3353,1.0891;-2.7015,1.0238,-1.0982;4.1694,.7728,.6504;1.9138,-1.1321,-.2797;4.8221,1.3377,-2.3506;3.7073,2.152,-1.2453;3.1087,1.477,-2.7699;3.4992,-2.1517,-1.7651;4.7993,-1.2409,-2.5482;3.1312,-1.069,-3.113;4.072,-2.3277,.3941;-.5879,2.499,-.3626;-.5932,1.9616,1.3455;5.7388,-2.8629,3.3229;6.9809,-2.881,2.0807;5.4006,-3.6208,1.7538;5.7097,.6984,1.9952;7.1506,-.3017,2.2241;5.9027,-.2785,3.4591;-4.6088,-2.0282,1.2182;-5.2435,-.6178,2.0427;-5.5721,.7736,-2.0648;-4.503,-.3933,-2.8185;-6.9157,-1.8403,.4738;-6.7766,-.101,.2365;-6.7572,-1.3468,-1.9481;-5.3133,-2.2109,-1.4297; 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 Tetramethrin_1R CONF170 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 1305 A 1161 A 1161 1667 1305 89 89 2016.8572674135 49 49 49 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 -0.0478985194 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.253848 0.000000 3.441253 4.973074 0.000000 3.438545 4.957117 4.574386 0.000000 2.322390 4.049313 2.322385 2.322419 0.000000 3.613642 3.180734 6.861834 6.134182 5.874445 0.000000 3.736980 3.005977 6.553686 6.831085 6.049519 1.508404 0.000000 2.332428 2.409731 5.374838 5.364626 4.643954 1.537853 1.534698 0.000000 4.121191 3.145153 7.514896 6.129130 6.199360 1.515895 2.593091 2.642382 0.000000 4.533179 4.607208 7.665291 6.655554 6.658583 1.517100 2.622412 2.585072 2.531064 0.000000 4.746139 4.326755 7.121204 7.933722 6.987171 2.632242 1.479971 2.598981 3.893603 3.089052 0.000000 1.356653 1.220224 4.498860 4.488761 3.576084 2.627062 2.596892 1.470144 3.064814 3.857110 3.808305 0.000000 5.837934 5.144818 7.923737 9.135818 8.027131 3.812492 2.524190 3.815903 4.870149 4.292048 1.342939 4.840285 0.000000 1.453289 2.652963 2.917415 2.916211 1.425166 4.868038 4.956983 3.679583 5.073075 5.884259 6.034377 2.383695 7.021004 0.000000 6.980963 6.550567 8.744613 10.258603 9.082215 5.051165 3.892926 5.022410 6.220501 5.200765 2.479552 6.131389 1.507769 8.205646 0.000000 6.363168 5.161106 8.411558 9.683328 8.511789 4.440499 3.093648 4.504625 5.121185 5.230210 2.529024 5.211809 1.506320 7.352805 2.530508 0.000000 4.264895 6.247083 2.440495 3.478036 2.320300 7.683058 7.819695 6.384778 8.231856 8.191786 8.488472 5.602700 9.516001 3.700421 10.331355 10.187952 0.000000 4.262769 6.242650 3.478010 2.440353 2.320368 7.498060 7.887004 6.380112 7.885931 7.925772 8.694959 5.598933 9.827438 3.699991 10.729701 10.512394 1.342476 0.000000 5.582474 7.574783 3.141412 4.882698 3.763835 8.924058 8.964540 7.576477 9.589568 9.348048 9.472370 6.898318 10.437033 5.092701 11.104857 11.168213 1.489829 2.514042 0.000000 5.573512 7.563818 4.882294 3.140964 3.764075 8.549569 9.089447 7.559126 8.896708 8.799298 9.879505 6.886147 11.064968 5.091522 11.922886 11.825223 2.513813 1.489679 3.054464 0.000000 6.683805 8.713184 4.591362 5.217916 4.729232 9.951614 10.160418 8.707232 10.529157 10.269932 10.725314 8.034723 11.760790 6.142480 12.440524 12.530197 2.477183 2.818411 1.540270 2.548894 0.000000 6.508672 8.619687 5.211120 4.583283 4.735901 9.496550 9.919597 8.412808 10.022507 9.653643 10.534712 7.855326 11.675842 6.128152 12.383000 12.527007 2.817925 2.476548 2.549486 1.540332 1.537795 0.000000 3.156028 4.961268 1.215340 3.459260 1.404819 6.710588 6.673974 5.325116 7.254764 7.423769 7.383966 4.411659 8.336975 2.506997 9.229964 8.889640 1.488510 2.300862 2.657325 3.750209 3.907274 4.281909 0.000000 3.154999 4.953444 3.459294 1.215343 1.404826 6.348146 6.812522 5.320532 6.569581 6.919064 7.788734 4.406891 8.937593 2.506332 9.981330 9.516830 2.300877 1.488456 3.750421 2.657177 4.283365 3.905509 2.293104 0.000000 3.995249 2.632929 6.721068 7.097401 6.230946 2.176821 1.083861 2.192065 2.673635 3.507148 2.185078 2.693053 2.764782 4.986542 4.261186 2.763162 8.162433 8.253789 9.349299 9.523639 10.578575 10.422419 6.907699 7.094298 0.000000 2.437561 3.284286 5.101274 5.330808 4.555629 2.221911 2.243376 1.082734 3.515236 2.677544 2.771445 2.153055 4.043202 3.884467 4.997039 5.004636 5.963691 6.019685 7.040527 7.137776 8.163402 7.843588 5.040918 5.159304 3.095367 0.000000 5.199999 4.110865 8.578807 7.143545 7.292986 2.142791 3.092056 3.526127 1.094574 2.751512 4.165326 4.106832 4.977045 6.161851 6.261983 5.140840 9.309266 8.944739 10.656887 9.913847 11.586381 11.039012 8.341258 7.633584 3.122696 4.341283 0.000000 3.993900 2.476397 7.249459 6.119141 5.993024 2.179434 2.726624 2.835201 1.089742 3.487346 4.147337 2.811496 4.972405 4.724938 6.426614 4.947958 8.162596 7.885050 9.545040 8.993662 10.540066 10.157063 7.066623 6.508953 2.389393 3.864449 1.768561 0.000000 4.075061 3.480594 7.508263 5.461779 5.914504 2.159534 3.466732 3.080232 1.094853 2.803140 4.757360 3.302842 5.840176 4.922165 7.144122 6.182911 7.908284 7.397754 9.303653 8.286516 10.110769 9.485333 7.075227 6.062879 3.649605 3.799529 1.769464 1.771597 0.000000 4.623475 5.028048 7.439608 6.893172 6.694602 2.184653 2.811237 2.710917 3.489357 1.090698 2.824342 4.114906 4.043394 6.054433 4.713336 5.225707 7.991774 7.843587 9.024564 8.710892 9.983151 9.408491 7.272637 6.998293 3.851773 2.399859 3.777341 4.339898 3.785379 0.000000 5.541402 5.324338 8.700428 7.647439 7.704880 2.152421 3.077148 3.471161 2.812272 1.094898 3.346283 4.732987 4.326317 6.862445 5.150190 5.177325 9.283072 9.004136 10.441154 9.858204 11.362047 10.725800 8.491848 7.968268 3.831775 3.672068 2.586202 3.794950 3.208451 1.770056 0.000000 4.563822 4.899489 7.742493 6.115062 6.475325 2.152230 3.501381 3.072452 2.744918 1.094247 4.124753 4.109610 5.364953 5.832764 6.266603 6.275696 7.947653 7.516946 9.135210 8.252354 9.918368 9.165124 7.331758 6.516059 4.316593 3.084390 3.038495 3.767609 2.569077 1.767571 1.769545 0.000000 4.853266 4.912300 7.113878 7.879179 7.008854 2.896346 2.182949 2.796705 4.339144 2.869015 1.086923 4.156659 2.082571 6.236817 2.638595 3.489467 8.285874 8.483864 9.188427 9.579234 10.392254 10.134638 7.319593 7.703187 3.112559 2.557591 4.640146 4.784124 5.041291 2.240844 3.219809 3.843065 0.000000 2.085778 2.637993 3.904871 2.655293 2.064191 4.937819 5.232178 4.020557 4.816573 5.997278 6.474825 2.668467 7.478494 1.087871 8.761343 7.705290 4.361955 4.077184 5.814774 5.325065 6.691824 6.548030 3.360696 2.680354 5.161182 4.410226 5.879566 4.398652 4.528220 6.348188 6.912712 5.841791 6.751591 0.000000 2.085776 2.647221 2.657228 3.904528 2.064842 5.297317 5.089095 4.023752 5.529747 6.450090 6.091670 2.672755 6.913990 1.088033 8.091080 7.094438 4.078348 4.363184 5.325068 5.817153 6.511058 6.730596 2.682081 3.360909 4.957650 4.300815 6.586018 5.024127 5.556556 6.583441 7.382094 6.552323 6.408337 1.790615 0.000000 7.316870 6.893150 8.689432 10.674592 9.290674 5.833521 4.536741 5.580507 6.995638 6.121379 3.206043 6.530661 2.154150 8.443512 1.096639 2.789973 10.445860 10.970225 11.128682 12.213027 12.524524 12.598145 9.306337 10.290266 4.777389 5.532141 7.118533 7.081235 7.929326 5.604386 6.162995 7.172009 3.412057 9.075220 8.202418 0.000000 7.882524 7.291606 9.800310 11.119715 10.046130 5.585636 4.536407 5.802959 6.625447 5.636371 3.204011 6.947664 2.154780 9.116971 1.096583 2.792451 11.362939 11.711428 12.167029 12.886274 13.485684 13.382683 10.259168 10.913321 4.827056 5.857088 6.487962 6.863614 7.583809 5.238734 5.373568 6.713982 3.407681 9.602121 9.019864 1.756786 0.000000 6.910820 6.817953 8.622925 10.059510 8.956785 5.055948 4.089225 4.987061 6.372042 4.940171 2.610431 6.213408 2.169978 8.213703 1.092404 3.482505 10.033556 10.415872 10.743128 11.529546 12.028069 11.909252 9.048888 9.764721 4.694387 4.742019 6.462782 6.722127 7.190600 4.261070 4.953043 5.945397 2.299171 8.820066 8.200954 1.775020 1.775249 0.000000 5.834392 4.348818 8.065459 9.062811 7.972021 3.986032 2.712368 4.087976 4.416286 5.019778 2.719039 4.589989 2.186618 6.721763 3.493207 1.089986 9.810555 10.061306 10.885241 11.387941 12.217029 12.195764 8.476583 8.967871 2.046113 4.789009 4.481328 4.077140 5.484311 5.210445 5.023076 5.988779 3.795048 6.961434 6.460987 3.800847 3.799353 4.336961 0.000000 7.328170 6.042562 9.496196 10.580576 9.521706 5.027928 3.854352 5.350430 5.582204 5.666105 3.240189 6.131579 2.145499 8.339364 2.776513 1.096351 11.229924 11.509030 12.226149 12.795379 13.570856 13.520300 9.946635 10.481345 3.538226 5.863726 5.388677 5.469359 6.666457 5.715744 5.402375 6.725298 4.114810 8.626715 8.115485 3.124188 2.588882 3.781610 1.768829 0.000000 6.708742 5.547425 8.339560 10.103489 8.713690 5.295282 3.849012 5.101695 6.009339 6.143077 3.239701 5.647265 2.147012 7.589753 2.783023 1.096372 10.294658 10.746750 11.187686 12.109789 12.610137 12.737667 8.954360 9.823260 3.463852 5.533420 6.126343 5.732164 7.049023 6.047987 6.183105 7.176237 4.116420 8.027940 7.189010 2.593262 3.136217 3.785715 1.770443 1.755820 0.000000 5.651760 7.724777 3.315131 5.400235 4.202743 8.772583 8.755573 7.414305 9.592615 9.082187 9.104630 6.928547 10.046111 5.428088 10.586090 10.881604 2.115737 3.130786 1.097102 3.644478 2.184600 2.942029 3.034207 4.279959 9.231721 6.752133 10.630528 9.628075 9.367599 8.640311 10.164587 8.921149 8.724994 6.257935 5.662158 10.592401 11.653018 10.149484 10.700938 11.928018 10.889247 0.000000 5.978464 7.791978 3.017379 5.534190 4.116680 9.426479 9.324930 8.010444 10.076688 9.974915 9.818516 7.233643 10.688225 5.345204 11.353998 11.319591 2.128868 3.294611 1.094108 3.950695 2.189889 3.492449 2.869474 4.361400 9.616358 7.542206 11.155344 9.929681 9.864539 9.658482 11.059960 9.844789 9.613523 6.097066 5.363296 11.282251 12.432182 11.063376 11.032104 12.399480 11.240961 1.752651 0.000000 6.158646 7.976574 5.414566 3.344528 4.181387 9.197369 9.764097 8.242410 9.395806 9.533834 10.651418 7.435212 11.828101 5.467679 12.759505 12.498557 3.129106 2.116177 3.640829 1.097113 2.938615 2.184119 4.281169 3.039316 10.112795 7.928242 10.413420 9.416900 8.737744 9.535977 10.576308 8.957723 10.424636 5.542217 6.150682 13.045584 13.715649 12.421488 11.990345 13.469198 12.778566 4.422270 4.349266 0.000000 5.595104 7.585805 5.523771 2.993989 4.132899 8.213882 8.910541 7.378344 8.529920 8.318094 9.711200 6.842431 10.955737 5.314592 11.812776 11.776449 3.295470 2.128538 3.952923 1.094136 3.492767 2.190430 4.360443 2.865838 9.412912 6.940216 9.495929 8.738519 7.838252 8.260517 9.344773 7.669675 9.359134 5.451980 6.178235 12.194639 12.730688 11.375608 11.342948 12.698176 12.153194 4.356517 4.922427 1.752896 0.000000 7.574002 9.636507 5.299219 6.271296 5.716141 10.773645 10.932163 9.507280 11.436656 11.025006 11.391413 8.915867 12.393356 7.109923 12.971995 13.214696 3.409920 3.863927 2.166111 3.494287 1.092465 2.172395 4.774522 5.332375 11.390325 8.889904 12.484174 11.477897 11.046102 10.657417 12.113428 10.695846 10.998850 7.718173 7.428934 13.011520 14.027903 12.510053 12.967721 14.258129 13.253844 2.431323 2.598520 3.883671 4.330689 0.000000 7.050547 8.937634 4.876733 5.308631 4.898551 10.445108 10.660057 9.205552 10.898460 10.870096 11.325766 8.386389 12.349470 6.300214 13.111766 13.019991 2.850983 3.071015 2.160251 2.772246 1.095782 2.159924 4.177443 4.433247 10.988646 8.766611 11.970573 10.825171 10.452245 10.667898 11.960652 10.503394 11.075918 6.739384 6.612073 13.182908 14.156242 12.766228 12.634919 14.069829 13.083681 3.062200 2.424861 2.740861 3.819450 1.760866 0.000000 7.512989 9.599776 6.269172 5.296461 5.718396 10.420561 10.916314 9.399477 10.895568 10.516808 11.546343 8.850326 12.709168 7.104882 13.410200 13.575546 3.863851 3.409823 3.494658 2.166191 2.172333 1.092452 5.331994 4.773999 11.429585 8.832685 11.893260 11.056268 10.294949 10.289560 11.572620 9.960667 11.122962 7.440685 7.732291 13.646663 14.398639 12.910779 13.234674 14.557760 13.807719 3.886555 4.330043 2.431952 2.597780 2.476761 2.514913 0.000000 6.382888 8.586207 5.282192 4.846896 4.923166 9.137814 9.558908 8.077370 9.793194 9.159271 10.055722 7.702526 11.202620 6.245902 11.813395 12.155740 3.069063 2.848455 2.773731 2.160441 2.160452 1.095801 4.427435 4.170703 10.156272 7.397080 10.778067 10.021931 9.291222 8.819015 10.220405 8.685979 9.561541 6.756529 6.884092 12.048199 12.803045 11.265406 11.903771 13.128005 12.386803 2.746077 3.821060 3.062376 2.426800 2.515702 3.060961 1.760837 0.000000 C19H25NO4 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 0 306.2075999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;5;1;2;3;4;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/rA:49nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0988,-.3718,-.5341;1.713,-.9577,-1.9938;-2.19,2.0595,-1.3661;-2.7041,-2.3383,-.2173;-2.1605,-.2419,-1.0557;3.3006,-1.4942,.7096;3.786,-.2245,.0558;2.2817,-.4231,.286;3.407,-2.7864,-.0759;3.461,-1.6912,2.2053;4.4898,.8528,.7869;1.3907,-.618,-.867;5.5317,1.5757,.3447;-.8761,-.5348,-1.5995;6.1468,2.6491,1.2067;6.1887,1.4128,-1.0009;-3.9491,.908,-.127;-4.0979,-.3821,.2135;-4.896,2.0019,.2285;-5.2247,-.9301,1.0192;-6.2215,1.3978,.7291;-5.9868,.225,1.6957;-2.6931,1.0502,-.913;-2.9513,-1.1545,-.3379;4.0689,-.3595,-.9817;1.8338,.1275,1.1036;4.371,-3.2596,.1359;3.3364,-2.6275,-1.1517;2.618,-3.4843,.2225;3.3067,-.7717,2.7713;4.4664,-2.0638,2.427;2.7413,-2.4334,2.5636;4.1121,1.0708,1.7824;-.8545,-1.562,-1.9572;-.6512,.1594,-2.4065;6.104,3.6215,.7016;7.2078,2.4394,1.3877;5.644,2.7404,2.1722;5.7439,.6302,-1.6154;7.2526,1.1804,-.874;6.1421,2.3544,-1.5607;-4.4374,2.6283,1.0037;-5.0568,2.6534,-.6357;-5.89,-1.4983,.3572;-4.8448,-1.6432,1.757;-6.8165,2.1744,1.2153;-6.797,1.0414,-.1325;-6.9404,-.1427,2.0816;-5.4055,.5792,2.5544; 0.4583833 0.0898562 0.0849957 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= 1161 RedAO= T EigKep= 1.18D-06 NBF= 1161 NBsUse= 1160 1.00D-06 EigRej= 5.19D-07 NBFU= 1160 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= 1225 1225 1225 1225 1225 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1095.11202890399 -1095.17730279022 -0.065273886225 -1095.17734572599 -0.000042935773 -1095.17755258980 -0.000206863813 -1095.17759589810 -0.000043308299 -1095.17759910201 -0.000003203909 -1095.17759931658 -0.000000214568 -1095.17759934365 -0.000000027075 -1095.17759934475 -0.000000001101 -1095.17759934496 -0.000000000205 -1095.17759934493 0.000000000027 -1095.17759934491 0.000000000023 -1095.17759934 12 1.090095278033e+03 -6.585966920686e+03 2.383868742227e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1412148966 LenY= 1410444636 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. PT33117.699S 2024-10-10T06:02:23.000 -19.17889 -19.14064 -19.14058 -19.12116 -14.37260 -10.31218 -10.30941 -10.30939 -10.27191 -10.20459 -10.20382 -10.19810 -10.18647 -10.18340 -10.17658 -10.17657 -10.17529 -10.16466 -10.16445 -10.16011 -10.15532 -10.15437 -10.15384 -10.15373 -1.11803 -1.08998 -1.07379 -1.03000 -0.97494 -0.88339 -0.86592 -0.80554 -0.79673 -0.76086 -0.74505 -0.72887 -0.69771 -0.68738 -0.68526 -0.67419 -0.65715 -0.62959 -0.61499 -0.57733 -0.56946 -0.55433 -0.55241 -0.53521 -0.51278 -0.50236 -0.49523 -0.49048 -0.48455 -0.47397 -0.46798 -0.46466 -0.45485 -0.44757 -0.43777 -0.43379 -0.43180 -0.42867 -0.42054 -0.41688 -0.41444 -0.40553 -0.40105 -0.39653 -0.39343 -0.38594 -0.38277 -0.37818 -0.37743 -0.36787 -0.36227 -0.35108 -0.33753 -0.33562 -0.33019 -0.32874 -0.32360 -0.32089 -0.31633 -0.30995 -0.29596 -0.28967 -0.28137 -0.26989 -0.22753 -0.09987 -0.01797 -0.00009 0.00848 0.01320 0.01733 0.01846 0.02154 0.02515 0.02691 0.03148 0.03903 0.03974 0.04411 0.04635 0.04827 0.05102 0.05275 0.05542 0.05778 0.06155 0.06550 0.06750 0.07074 0.07122 0.07670 0.07772 0.08159 0.08387 0.08616 0.09164 0.09392 0.09577 0.09945 0.10275 0.10795 0.11014 0.11252 0.11399 0.11688 0.11904 0.12291 0.12387 0.12765 0.13134 0.13593 0.13819 0.14029 0.14480 0.14551 0.14653 0.15007 0.15351 0.15531 0.15722 0.16237 0.16320 0.16510 0.17076 0.17187 0.17589 0.17782 0.18049 0.18364 0.18423 0.18931 0.19148 0.19278 0.19406 0.19675 0.20080 0.20259 0.20512 0.20838 0.20916 0.21199 0.21594 0.21687 0.21979 0.22129 0.22245 0.22339 0.22470 0.22699 0.22863 0.22993 0.23329 0.23609 0.23780 0.23895 0.24008 0.24454 0.24536 0.24731 0.24918 0.25181 0.25405 0.25556 0.26205 0.26632 0.26795 0.26948 0.26974 0.27419 0.27697 0.27819 0.27940 0.28146 0.28229 0.28702 0.29057 0.29094 0.29352 0.29616 0.29976 0.30001 0.30387 0.30669 0.31318 0.31644 0.31970 0.32254 0.32595 0.32743 0.32993 0.33271 0.33587 0.33781 0.34195 0.34880 0.35029 0.35104 0.35658 0.35849 0.35943 0.36119 0.36655 0.36924 0.37151 0.37452 0.37855 0.38415 0.38560 0.38664 0.39407 0.39766 0.39982 0.40262 0.40814 0.41129 0.41258 0.41472 0.42118 0.42219 0.42469 0.42632 0.43309 0.43735 0.44047 0.44368 0.44860 0.44976 0.45069 0.45366 0.46080 0.46183 0.46408 0.46979 0.47557 0.47979 0.48368 0.48615 0.49105 0.49625 0.50059 0.51226 0.51495 0.51724 0.51997 0.52303 0.53059 0.53482 0.53730 0.54500 0.54636 0.54765 0.55033 0.55315 0.55490 0.55799 0.56154 0.56483 0.56666 0.57053 0.57290 0.57625 0.58070 0.58518 0.58744 0.58910 0.59335 0.59815 0.59924 0.60447 0.60557 0.60792 0.61241 0.61616 0.61833 0.62082 0.62253 0.62505 0.62614 0.63273 0.63474 0.63669 0.64148 0.64749 0.65201 0.65483 0.65619 0.66001 0.66552 0.66729 0.67035 0.67127 0.67354 0.67930 0.67968 0.68296 0.68679 0.69175 0.69610 0.70390 0.70486 0.70855 0.71131 0.71315 0.71760 0.71829 0.72405 0.72846 0.72923 0.73251 0.73507 0.74025 0.74668 0.74692 0.74817 0.75837 0.76318 0.76836 0.76954 0.77522 0.77666 0.78212 0.78691 0.79153 0.79432 0.80168 0.80336 0.81025 0.81437 0.82415 0.82600 0.82890 0.83236 0.83848 0.84115 0.85369 0.85546 0.86364 0.86859 0.86981 0.87257 0.87714 0.88525 0.89123 0.89426 0.89996 0.90592 0.90771 0.91202 0.91435 0.92442 0.93088 0.93490 0.94080 0.94427 0.94719 0.95251 0.96036 0.96901 0.97179 0.98232 0.98500 0.99069 0.99118 0.99602 1.00023 1.00503 1.00711 1.01294 1.01759 1.02730 1.03459 1.03472 1.04058 1.04570 1.04920 1.05122 1.05747 1.06017 1.06350 1.07105 1.07350 1.07915 1.08183 1.08604 1.09584 1.09894 1.10207 1.10703 1.11233 1.11856 1.11940 1.12515 1.12752 1.12961 1.13507 1.13910 1.14369 1.14594 1.14996 1.15233 1.15601 1.15685 1.15940 1.16430 1.17035 1.17407 1.17516 1.17843 1.18519 1.18861 1.19070 1.19586 1.19924 1.20158 1.20488 1.21039 1.22115 1.22538 1.22897 1.23188 1.23918 1.24978 1.25626 1.25946 1.26563 1.26728 1.26877 1.27337 1.27817 1.27994 1.28423 1.28921 1.29436 1.29582 1.29758 1.30090 1.31258 1.31500 1.31721 1.32376 1.32462 1.33487 1.33596 1.34403 1.34857 1.35245 1.35515 1.35939 1.36443 1.36931 1.37000 1.37279 1.37822 1.38196 1.38597 1.39002 1.39043 1.39616 1.39965 1.40437 1.40848 1.41318 1.41397 1.42230 1.42731 1.42912 1.43258 1.43541 1.44355 1.44802 1.45090 1.45725 1.45845 1.46383 1.46941 1.47362 1.47597 1.48013 1.48077 1.48743 1.49164 1.49643 1.51212 1.51580 1.51817 1.52079 1.52328 1.53653 1.54030 1.54278 1.54798 1.55310 1.55570 1.55945 1.56700 1.56952 1.57440 1.57916 1.58659 1.59485 1.59672 1.60280 1.60516 1.61128 1.62313 1.62460 1.62910 1.63596 1.64575 1.65131 1.65970 1.66300 1.67256 1.67383 1.68516 1.68934 1.69587 1.70223 1.71305 1.73081 1.73682 1.73886 1.74859 1.75317 1.75666 1.76144 1.77056 1.77562 1.78686 1.79120 1.79619 1.81193 1.81448 1.82483 1.82891 1.83769 1.84824 1.84921 1.85587 1.86856 1.86989 1.88833 1.88948 1.89054 1.90141 1.90989 1.92420 1.92919 1.93412 1.94237 1.94915 1.95164 1.95412 1.96051 1.96833 1.98201 1.99262 1.99641 2.00403 2.00668 2.01913 2.02586 2.03215 2.03876 2.04193 2.04908 2.05524 2.05896 2.06856 2.08344 2.09577 2.10359 2.10857 2.12066 2.12180 2.13037 2.14041 2.15157 2.15463 2.16160 2.16317 2.17147 2.17980 2.18884 2.19842 2.20129 2.21387 2.22384 2.22815 2.23134 2.23288 2.24989 2.26157 2.26760 2.27057 2.27446 2.28874 2.29336 2.29681 2.30624 2.31368 2.32377 2.33238 2.33991 2.35889 2.37374 2.37861 2.39712 2.40231 2.40941 2.41809 2.43217 2.43769 2.44376 2.46093 2.48244 2.50584 2.51731 2.52530 2.53237 2.54911 2.55136 2.58993 2.60879 2.61264 2.62990 2.64635 2.67842 2.68982 2.70710 2.71345 2.72750 2.73833 2.76375 2.77413 2.78614 2.79231 2.79405 2.80648 2.80988 2.81669 2.82034 2.82189 2.82786 2.83535 2.84117 2.84235 2.84454 2.84965 2.85664 2.87677 2.88565 2.88854 2.90383 2.90987 2.91798 2.92222 2.92896 2.93126 2.93634 2.94529 2.94738 2.96177 2.96564 2.97046 2.97386 2.97641 2.98600 2.99216 2.99604 3.00093 3.00729 3.01243 3.01491 3.01774 3.02084 3.02877 3.03411 3.04350 3.04725 3.05124 3.06485 3.07186 3.07740 3.08580 3.08892 3.09344 3.10531 3.10732 3.11896 3.12937 3.14276 3.15014 3.15038 3.16186 3.17460 3.18163 3.19157 3.19191 3.19580 3.20026 3.20876 3.21138 3.21636 3.22200 3.22559 3.23502 3.23733 3.24453 3.24895 3.25218 3.25965 3.26383 3.27201 3.27493 3.28271 3.28892 3.29783 3.30044 3.30580 3.31199 3.31491 3.32013 3.33238 3.34348 3.34639 3.34782 3.36195 3.36524 3.37160 3.37840 3.38812 3.39166 3.39781 3.40730 3.41435 3.42362 3.42886 3.43746 3.44591 3.45166 3.46929 3.47265 3.47967 3.49844 3.50077 3.51498 3.52039 3.53007 3.53477 3.53556 3.54122 3.55015 3.55169 3.57233 3.58712 3.59336 3.60244 3.60995 3.61393 3.62801 3.63763 3.64714 3.65271 3.65618 3.66332 3.66748 3.67224 3.68445 3.69506 3.70336 3.70783 3.71427 3.72737 3.73643 3.73949 3.75203 3.75737 3.76156 3.77000 3.78048 3.79719 3.79937 3.80705 3.81465 3.81992 3.83714 3.85617 3.86497 3.88116 3.89054 3.89453 3.90048 3.90515 3.90828 3.91296 3.92727 3.93643 3.94632 3.95178 3.95825 3.97323 3.97923 3.98498 4.00242 4.02293 4.02776 4.04130 4.05039 4.05234 4.06217 4.06667 4.07798 4.08334 4.08774 4.09134 4.10552 4.11622 4.12704 4.15157 4.16180 4.17250 4.18509 4.19077 4.20696 4.21807 4.23221 4.24064 4.25390 4.25755 4.26458 4.29042 4.30631 4.31333 4.32804 4.33687 4.34158 4.34741 4.35393 4.36336 4.36390 4.36794 4.37334 4.37841 4.37923 4.38380 4.39378 4.40239 4.40453 4.40759 4.41520 4.41732 4.42606 4.43611 4.44828 4.45074 4.45682 4.46169 4.46724 4.48714 4.49025 4.49541 4.50505 4.50664 4.51810 4.52993 4.54117 4.54958 4.55478 4.56814 4.57030 4.57647 4.58216 4.59895 4.60002 4.61126 4.61807 4.62623 4.63367 4.64784 4.64965 4.65794 4.66963 4.68370 4.69166 4.69771 4.70134 4.71157 4.72080 4.72448 4.73409 4.73893 4.74647 4.76183 4.77450 4.77639 4.78973 4.79360 4.79868 4.80820 4.81559 4.82602 4.86299 4.87343 4.88969 4.89628 4.90091 4.91485 4.93248 4.95032 4.98681 5.00983 5.06792 5.07862 5.08701 5.10004 5.10564 5.11227 5.11601 5.12261 5.14546 5.17388 5.18613 5.20751 5.23368 5.27932 5.28187 5.29686 5.31930 5.32106 5.35192 5.37600 5.41990 5.43096 5.46389 5.47732 5.48402 5.52357 5.53863 5.54253 5.55091 5.56170 5.57386 5.57614 5.58758 5.59745 5.60454 5.62359 5.64213 5.65838 5.68061 5.69520 5.69933 5.72488 5.74976 5.75870 5.76849 5.77715 5.78024 5.79793 5.80170 5.80981 5.81362 5.81920 5.82687 5.82754 5.84828 5.85974 5.87845 5.88501 5.88688 5.90102 5.91566 5.93023 5.95857 6.00400 6.02568 6.04900 6.12747 6.19535 6.21144 6.31280 6.31899 6.32751 6.43423 6.57428 6.72625 6.79296 6.83448 6.92527 6.95887 7.06680 7.13960 7.14193 7.17516 7.19232 7.19288 7.19955 7.22554 7.23499 7.23984 7.27445 7.29181 7.29258 7.30249 7.30899 7.32454 7.34724 7.36714 7.36796 7.37416 7.38732 7.39655 7.40032 7.41025 7.43390 7.43767 7.44459 7.46168 7.46363 7.48256 7.50296 7.52515 7.53072 7.54428 7.55935 7.56914 7.58138 7.60951 7.64638 7.66001 7.66756 7.67420 7.69577 7.71562 7.71743 7.73715 7.73936 7.75290 7.77383 7.78037 7.81548 7.82771 7.83908 7.85571 7.89207 7.91351 7.94061 7.95790 7.96511 7.99528 8.00207 8.02293 8.04778 8.05155 8.06461 8.07889 8.09030 8.10265 8.11288 8.11371 8.11635 8.13323 8.14926 8.16403 8.17722 8.21345 8.23241 8.27714 8.32918 8.34771 8.35866 8.42810 8.45397 8.47007 8.51651 8.53407 8.61075 8.61193 8.62533 8.66271 8.70055 8.72837 8.75511 8.82846 9.03751 9.11574 10.54027 10.64065 10.86781 11.33758 11.53086 14.37465 14.37508 14.41110 14.42671 14.42853 14.44214 14.46270 14.48237 14.56638 14.65955 14.66413 14.67829 14.79518 14.82636 14.83688 14.97459 15.04105 15.06051 15.07627 15.24101 24.22247 24.25868 24.33652 24.44103 24.44969 24.45567 24.46341 24.48054 24.53221 24.55503 24.59390 24.63460 24.66313 24.76628 25.11241 25.13459 25.17994 25.72625 25.73471 36.13825 50.23640 50.43272 50.44665 50.47868 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 O O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.549085 -0.827935 -0.864733 -0.864350 -0.830589 0.349004 0.283356 -0.359019 -0.539649 -0.499136 -0.651811 0.764745 0.455646 0.330144 -0.583856 -0.560987 0.052900 0.078556 0.114315 0.075874 -0.365510 -0.352502 0.641311 0.651577 0.146409 0.140128 0.149247 0.165723 0.152889 0.162626 0.153629 0.151752 0.152895 0.194950 0.192894 0.167564 0.169390 0.141875 0.161838 0.167379 0.165818 0.183040 0.157728 0.183096 0.156415 0.138952 0.178167 0.139511 0.177819 -0.00000 -3.4922 1.4657 4.3575 5.7733 -98.1021 -156.0339 -145.1589 -3.4878 0.0490 2.1526 34.9962 -22.9356 -12.0606 -3.4878 0.0490 2.1526 -156.1423 8.1915 5.9583 29.2664 50.1284 33.6685 -24.7947 -1.0213 15.6962 -18.8516 -12873.7057 -2211.5481 -1258.8200 10.1782 -205.0410 -64.8642 16.7100 30.4417 0.4624 -2713.6657 -2607.5760 -569.3307 2.1264 -30.8865 33.3652 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON20 APULGAR 2024-10-10T00:00:00.000 0 Single Point Tetramethrin_1R CONF170 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1095.1775993 RMSD=1.397e-09 Dipole=-1.4147728,-1.6839238,-0.567526 Quadrupole=26.0215072,-9.8252701,-16.1962371,-0.9100187,2.4144184,2.9528604 PG=C01 [X(C19H25N1O4)] 0 0.2331220994 0.6133981213 -0.01471966 0 1.8902022082 2.0733030325 0.4353858205 0 -2.3342934852 0.1604120267 2.2314776152 0 -2.3154200283 1.5322843411 -2.1323070248 0 -2.0309652958 1.1088439708 0.1333971825 0 3.5572719749 -0.0219971099 -1.2814911444 0 3.8831155975 -0.1630480132 0.1845279642 0 2.4150869598 -0.1725468267 -0.2627964203 0 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