Gaussian 16 GINC-GARGANTA APULGAR Optimization Fenpropathrin CONF22 gas EM64L-G16RevC.01 22-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 49 49 93 93 710 (5D, 7F) 6-311+G(d,p) 141 141 C1[X(C22H23NO3)] C1[X(C22H23NO3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 326.24029999999976 0 1 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;4;1;2;3;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0224,2.1912,.2649;1.0607,1.4514,-1.553;-2.286,-2.3078,.7214;-2.0993,4.7606,-.0993;2.9039,.1768,.6869;3.6269,1.4,.2163;2.1573,1.5104,.5891;2.577,-.9483,-.2684;3.1292,-.3549,2.0861;4.5854,2.1094,1.1505;4.0883,1.5265,-1.2185;1.0676,1.703,-.3792;-1.2193,2.3292,-.4763;-2.226,1.2665,-.079;-1.7094,3.6907,-.2478;-1.7703,-.0277,.1436;-3.582,1.5478,.0043;-2.6757,-1.035,.442;-4.476,.5316,.3104;-4.0347,-.761,.5249;-1.203,-2.8646,.1041;-.9746,-2.7312,-1.2603;-.3591,-3.6402,.8864;.1066,-3.3818,-1.8343;.7111,-4.2954,.2962;.9512,-4.1676,-1.0636;1.9561,1.9821,1.5447;1.7011,-1.5,.079;2.3782,-.6357,-1.2883;3.4078,-1.656,-.2947;2.2888,-.9816,2.3889;4.0285,-.9734,2.1184;3.2375,.4246,2.8373;4.7394,3.1377,.8195;4.2382,2.1537,2.1809;5.5582,1.614,1.1496;3.4617,1.0179,-1.9421;4.1303,2.5773,-1.5096;5.0991,1.1236,-1.3067;-1.0078,2.234,-1.5475;-.7164,-.2661,.0925;-3.9498,2.5525,-.1565;-5.5323,.7534,.3806;-4.728,-1.5563,.7637;-1.6354,-2.1315,-1.8729;-.5545,-3.7365,1.9464;.2831,-3.2767,-2.8964;1.363,-4.9052,.9076;1.7899,-4.6752,-1.5201; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6507871/Gau-2409470.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6507871/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Fenpropathrin CONF22 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 16 16 17 17 18 19 19 20 21 21 22 22 23 23 24 24 25 25 26 12 13 12 18 21 15 6 7 8 9 7 10 11 12 27 28 29 30 31 32 33 34 35 36 37 38 39 14 15 40 16 17 18 41 19 42 20 20 43 44 22 23 24 45 25 46 26 47 26 48 49 1.3569 1.4146 1.2005 1.3602 1.3652 1.1484 1.4968 1.5315 1.5117 1.5137 1.5202 1.5148 1.5125 1.4704 1.0845 1.0919 1.0851 1.0917 1.0912 1.0919 1.088 1.0911 1.0882 1.0917 1.0839 1.0911 1.0918 1.5167 1.465 1.096 1.39 1.3873 1.3869 1.0817 1.3877 1.082 1.3888 1.3826 1.0816 1.0818 1.3898 1.3878 1.3863 1.0824 1.3867 1.0821 1.3874 1.0819 1.3867 1.082 1.0814 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 18 6 6 7 7 8 5 5 7 7 10 5 5 6 6 12 5 5 5 28 28 29 5 5 5 31 31 32 6 6 6 34 34 35 6 6 6 37 37 38 1 1 2 1 1 1 14 14 15 13 13 16 14 14 18 14 14 19 3 3 16 17 17 20 18 18 19 3 3 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 1 3 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 13 21 8 9 8 9 9 10 11 10 11 11 12 27 12 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 2 7 7 14 15 40 15 40 40 16 17 17 18 41 41 19 42 42 16 20 20 20 43 43 19 44 44 22 23 23 24 45 45 25 46 46 26 47 47 26 48 48 25 49 49 117.7819 121.0663 120.9318 120.3812 120.1566 115.9394 110.7868 119.6342 120.9258 115.2399 121.4352 110.6619 121.1518 114.3927 124.3598 115.2821 112.6937 110.3922 114.7828 109.4606 107.3177 106.8951 107.6651 110.093 110.4198 113.6674 107.5058 107.2512 107.6631 110.0953 113.6486 110.5384 107.0973 107.5498 107.6672 114.6864 110.2024 109.1611 107.2221 107.9486 107.3495 122.3331 109.258 128.3717 110.8541 106.9773 109.8958 112.8437 108.8604 107.3243 118.4664 121.4915 119.975 119.7749 121.1387 119.0859 119.6358 120.7755 119.5855 122.4646 116.9182 120.5581 120.8772 119.5628 119.5599 119.1765 119.6851 121.1362 122.3549 117.0924 120.4704 119.3159 120.5652 120.1177 119.5701 119.4771 120.9467 120.7068 119.2216 120.0701 120.4932 119.3894 120.1167 119.4385 120.2325 120.3289 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A87 A88 4 4 15 15 13 13 42 42 -1 -2 179.8641 estimate D2E/DX2|estimate D2E/DX2 178.4317 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 13 13 12 12 12 21 21 18 18 8 8 9 9 8 8 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 10 10 11 11 5 5 5 7 7 7 11 11 11 5 5 5 7 7 7 10 10 10 5 5 6 6 27 27 1 1 15 15 40 40 13 13 17 17 13 13 16 16 14 14 41 41 14 14 42 42 3 3 16 16 17 17 43 43 3 3 23 23 3 3 22 22 21 21 45 45 21 21 46 46 22 22 47 47 23 23 48 48 1 1 1 1 1 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 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 7 7 7 7 7 7 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 12 12 13 13 13 18 18 21 21 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 2 7 14 15 40 16 20 22 23 10 11 10 11 12 27 12 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 12 27 12 27 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 1 2 1 2 1 2 16 17 16 17 16 17 18 41 18 41 19 42 19 42 3 20 3 20 20 43 20 43 19 44 19 44 18 44 18 44 24 45 24 45 25 46 25 46 26 47 26 47 26 48 26 48 25 49 25 49 24 49 24 49 3.6276 -174.3248 106.8392 -129.7482 -13.5421 -34.4514 148.3305 -43.9949 139.291 -146.3874 -1.8952 -0.1963 144.2959 3.2152 143.4887 -134.4342 5.8393 -153.7805 -32.353 88.8201 -82.4982 38.9293 160.1024 57.1126 178.5401 -60.2868 158.7018 -82.746 38.363 89.4645 -151.9832 -30.8743 -51.9968 66.5555 -172.3355 140.123 -6.9932 1.9339 -145.1823 -159.3431 -39.2133 81.9753 -89.7291 30.4007 151.5893 52.8309 172.9607 -65.8507 31.0864 152.175 -90.1636 -41.6933 79.3953 -162.9433 178.4335 -60.4779 57.1835 128.5938 -49.1993 -160.1388 22.0681 -12.2882 169.9186 -40.8084 142.1736 -160.7774 22.2046 80.1864 -96.8316 -176.7556 3.5046 0.309 -179.4308 176.9915 -3.655 0.0178 179.3714 -177.3334 -0.214 2.4117 179.5311 -0.4482 179.6484 -179.8095 0.2871 177.0663 -2.4094 -0.208 -179.6837 0.5413 -179.9909 -179.5553 -0.0875 -176.5948 3.0221 0.0109 179.6278 176.161 -2.9502 -0.6184 -179.7296 0.4582 -179.9803 -179.1604 0.401 0.7667 -179.55 179.8646 -0.4521 -0.313 179.7341 -179.8707 0.1763 -0.3049 179.648 -179.9858 -0.033 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 736 A 710 A 1120 736 2319.1527064486 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= 710 RedAO= T EigKep= 1.39D-06 NBF= 710 NBsUse= 707 1.00D-06 EigRej= 8.34D-07 NBFU= 707 Berny optimization. local minimum Step number 23 out of a maximum of 266 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00030 0.00199 0.00267 0.00371 0.00605 0.00764 0.01147 0.01585 0.01629 0.02054 0.02099 0.02210 0.02232 0.02244 0.02250 0.02253 0.02254 0.02258 0.02260 0.02261 0.02264 0.02265 0.02268 0.02272 0.02278 0.02293 0.02296 0.02381 0.02425 0.02727 0.02942 0.04812 0.04908 0.05319 0.05427 0.05446 0.05457 0.05635 0.05814 0.05822 0.05840 0.05945 0.06197 0.06663 0.07528 0.08606 0.09019 0.09218 0.10355 0.12736 0.14092 0.15729 0.15892 0.15970 0.15992 0.15995 0.15997 0.16000 0.16000 0.16000 0.16001 0.16001 0.16002 0.16006 0.16012 0.16018 0.16036 0.16046 0.16051 0.16126 0.16159 0.16557 0.17885 0.19461 0.19706 0.20765 0.21979 0.22004 0.22070 0.23054 0.23459 0.23595 0.24050 0.24306 0.24659 0.24897 0.24999 0.25367 0.29018 0.30354 0.30927 0.30970 0.31115 0.31266 0.31688 0.33452 0.34548 0.34586 0.34598 0.34621 0.34625 0.34669 0.34684 0.34725 0.34855 0.35025 0.35078 0.35325 0.35467 0.35521 0.35729 0.35736 0.35763 0.35775 0.35779 0.35798 0.35814 0.35831 0.35868 0.35997 0.37463 0.38384 0.41635 0.42500 0.43339 0.43425 0.43571 0.47381 0.47510 0.47691 0.47833 0.47889 0.48044 0.48173 0.49378 0.52023 0.52576 0.55173 1.03431 1.30532 1.36413 -4.58426262e-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 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-3.11308 0.02517 0.00107 3.13932 3.11026 -0.03692 -0.00247 3.13353 -3.08760 0.00226 0.05731 -3.13601 0.00056 3.13826 -3.13547 0.00223 3.08949 -0.04354 -0.00414 -3.13717 0.00272 3.13549 -3.13498 -0.00221 -3.07190 0.07307 -0.00898 3.13599 3.06444 -0.06734 -0.00245 -3.13423 0.01262 -3.13454 -3.13239 0.00364 0.01041 -3.13957 -3.14127 -0.00807 -0.00481 3.14010 -3.14079 0.00411 -0.00683 3.13145 -3.13998 -0.00170 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000002 0.000769 0.000177 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.591599e-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 3 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 16 16 17 17 18 19 19 20 21 21 22 22 23 23 24 24 25 25 26 12 13 12 18 21 15 6 7 8 9 7 10 11 12 27 28 29 30 31 32 33 34 35 36 37 38 39 14 15 40 16 17 18 41 19 42 20 20 43 44 22 23 24 45 25 46 26 47 26 48 49 1.3759 1.444 1.2097 1.3764 1.3844 1.1518 1.5079 1.5492 1.5195 1.5217 1.538 1.5227 1.5209 1.4704 1.083 1.0931 1.0861 1.0946 1.0939 1.0951 1.0896 1.0938 1.0897 1.0949 1.0857 1.0941 1.0948 1.5232 1.4661 1.0951 1.3984 1.3924 1.391 1.0806 1.3969 1.0829 1.3969 1.3878 1.0837 1.0829 1.3945 1.3924 1.3927 1.0828 1.3936 1.0831 1.3947 1.0839 1.3938 1.084 1.0835 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 18 6 6 7 7 8 5 5 7 7 10 5 5 6 6 12 5 5 5 28 28 29 5 5 5 31 31 32 6 6 6 34 34 35 6 6 6 37 37 38 1 1 2 1 1 1 14 14 15 13 13 16 14 14 18 14 14 19 3 3 16 17 17 20 18 18 19 3 3 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 1 3 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 13 21 8 9 8 9 9 10 11 10 11 11 12 27 12 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 2 7 7 14 15 40 15 40 40 16 17 17 18 41 41 19 42 42 16 20 20 20 43 43 19 44 44 22 23 23 24 45 45 25 46 46 26 47 47 26 48 48 25 49 49 116.699 121.5334 120.4381 120.6665 119.6937 115.6524 111.2835 120.0019 120.329 115.3804 120.4339 111.2554 120.9954 114.8879 124.0726 115.7312 112.5164 110.2627 113.7752 109.4418 107.5105 107.3024 108.3246 109.8268 110.0962 113.4358 107.6991 107.6335 107.9569 109.8941 113.3725 110.1505 107.543 107.7439 107.9454 113.5592 109.8828 109.3149 107.457 108.7614 107.6889 122.1733 109.334 128.4471 110.5817 107.1106 107.939 113.8288 109.226 107.9582 117.3265 122.3382 120.3156 119.5647 120.508 119.9271 119.4115 120.5323 120.0554 123.4738 115.8958 120.569 120.8045 119.6147 119.5804 119.3342 118.9087 121.7552 122.1189 116.8872 120.8494 119.1774 119.8967 120.9257 119.4285 118.9011 121.6679 120.5595 119.3277 120.112 120.3378 119.5046 120.1559 119.6421 120.135 120.2226 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A87 4 15 13 42 -1 179.5906 -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 13 13 12 12 12 21 21 18 18 8 8 9 9 8 8 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 10 10 11 11 5 5 5 7 7 7 11 11 11 5 5 5 7 7 7 10 10 10 5 5 6 6 27 27 1 1 15 15 40 40 13 13 17 17 13 13 16 16 14 14 41 41 14 14 42 42 3 3 16 16 17 17 43 43 3 3 23 23 3 3 22 22 21 21 45 45 21 21 46 46 22 22 47 47 23 23 48 1 1 1 1 1 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 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 7 7 7 7 7 7 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 12 12 13 13 13 18 18 21 21 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 2 7 14 15 40 16 20 22 23 10 11 10 11 12 27 12 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 12 27 12 27 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 1 2 1 2 1 2 16 17 16 17 16 17 18 41 18 41 19 42 19 42 3 20 3 20 20 43 20 43 19 44 19 44 18 44 18 44 24 45 24 45 25 46 25 46 26 47 26 47 26 48 26 48 25 49 25 49 24 49 24 2.4142 -175.3239 102.7309 -132.7185 -16.6944 -22.146 160.6929 -50.4881 133.8495 -146.6243 -1.2593 0.2925 145.6574 3.179 143.6389 -134.3312 6.1287 -155.7708 -34.8999 86.421 -84.711 36.1599 157.4808 54.4866 175.3576 -63.3216 156.5881 -84.9847 36.1066 87.2231 -154.3497 -33.2584 -53.7481 64.6791 -174.2296 139.9296 -7.1224 1.8483 -145.2036 -157.4769 -37.1059 83.9665 -87.5411 32.8299 153.9023 54.2836 174.6546 -64.273 36.8039 157.1825 -84.8394 -35.4394 84.9392 -157.0827 -175.0746 -54.696 63.2821 133.3541 -44.2011 -155.9215 26.5233 -7.9525 174.4923 -50.0969 131.5101 -170.7213 10.8857 68.549 -109.844 -178.3657 1.4449 0.0615 179.8721 178.2055 -2.116 -0.1407 179.5378 -176.9054 0.1284 3.2829 -179.6833 0.0314 179.8077 -179.6487 0.1276 177.0139 -2.4955 -0.2359 -179.7453 0.1554 179.6504 -179.6209 -0.126 -176.0071 4.1858 -0.5137 179.6792 175.5806 -3.8577 -0.1403 -179.5787 0.7215 -179.5964 -179.4734 0.2086 0.5955 -179.8843 -179.9822 -0.462 -0.275 179.9148 -179.9545 0.2352 -0.3906 179.4195 -179.9077 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0561174004 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 326.24029999999976 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3.648303 4.421392 6.318470 6.787207 7.566423 8.547878 8.422221 8.209555 5.199832 6.949093 6.409154 5.734301 4.215621 7.913346 8.088170 6.668660 2.480146 4.954182 0.000000 7.272600 6.554332 4.509509 10.350732 5.280049 6.681691 6.429644 4.171156 5.117115 7.747918 7.156287 6.618861 7.798456 7.218853 9.220609 5.860733 8.191792 5.629480 8.012322 6.830618 3.386617 3.876207 2.145952 3.395239 1.084020 2.153125 6.963338 3.374038 4.703724 3.937626 4.459207 4.982392 6.113009 8.722449 7.789740 7.809667 6.738281 8.213440 7.202855 7.817334 5.184903 9.223743 8.944229 6.955177 4.958912 2.496154 4.293946 0.000000 7.327614 5.899518 5.246566 10.292417 5.412909 6.479554 6.483900 3.932845 5.875617 7.755570 6.406194 6.396368 7.684520 7.355798 9.144369 6.089226 8.461933 6.137377 8.481491 7.426001 3.865264 3.401372 3.400181 2.153256 2.153414 1.083517 7.319040 3.550774 3.924279 3.587330 5.579702 5.729984 6.961484 8.583991 8.130839 7.761137 5.745124 7.418291 6.357683 7.355360 5.260072 9.436623 9.471307 7.706121 4.301490 4.308790 2.482452 2.483801 0.000000 C22H23NO3 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 0 326.24029999999976 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;4;1;2;3;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3962,-2.2148,-.1845;1.119,-.9563,1.5542;-2.8773,1.7143,-.7041;-1.0693,-5.1668,.4201;2.824,.4438,-.7069;3.7659,-.5606,-.0922;2.3616,-1.0226,-.5168;2.2091,1.5431,.1431;3.0045,.8959,-2.1486;4.9157,-1.128,-.9135;4.1337,-.4673,1.3806;1.2855,-1.361,.4264;-.7845,-2.5687,.5677;-1.9931,-1.79,.0647;-.9361,-4.0239,.4732;-1.8552,-.4046,-.066;-3.2073,-2.4061,-.227;-2.9402,.3563,-.4888;-4.2877,-1.6276,-.6488;-4.1637,-.2516,-.7802;-1.9034,2.4974,-.1083;-1.6463,2.4465,1.2613;-1.2466,3.4146,-.9245;-.7111,3.3208,1.8095;-.3231,4.2935,-.3617;-.0492,4.2474,1.0042;2.3142,-1.6072,-1.4272;1.275,1.8908,-.3056;1.9885,1.2374,1.1616;2.8906,2.3989,.1806;2.0539,1.2668,-2.5429;3.7281,1.7164,-2.1978;3.3499,.1031,-2.8114;5.2353,-2.0864,-.4941;4.6584,-1.2964,-1.9589;5.7731,-.4477,-.8825;3.3119,-.1469,2.0137;4.4661,-1.4444,1.7437;4.9659,.2336,1.5023;-.6039,-2.3155,1.6178;-.915,.077,.1615;-3.3158,-3.4795,-.1341;-5.2333,-2.1041,-.8797;-4.9893,.366,-1.1112;-2.1697,1.7305,1.8824;-1.4756,3.4314,-1.9829;-.5045,3.2789,2.8727;.1875,5.0094,-.9957;.6761,4.9254,1.4382; 0.2174751 0.1925658 0.1170483 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= 735 735 735 735 735 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= 710 RedAO= T EigKep= 1.21D-06 NBF= 710 NBsUse= 707 1.00D-06 EigRej= 6.95D-07 NBFU= 707 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= 734 734 734 734 734 MxSgAt= 49 MxSgA2= 49. 1 4.54909487e-01 1.75611919e+00 -1.80642694e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000613434 0.002523183 0.012428555 0.001162788 -0.004381916 -0.014303450 -0.006388155 -0.006728583 0.008199952 -0.002878766 0.007551392 0.001382923 0.000905337 -0.006910112 0.001349049 0.005798756 0.002202089 -0.001792675 -0.006596928 0.006093129 0.002779402 -0.001554753 -0.003216539 -0.003161885 0.000029480 -0.000687786 0.004475753 0.002178330 0.002371164 0.003432353 0.000714069 -0.000209710 -0.004651423 0.009353436 -0.001704738 0.005075848 -0.009624636 0.004254409 -0.005124380 0.000578863 -0.000175607 -0.000845144 0.001466828 -0.003528673 -0.002150538 0.006100406 -0.000643942 -0.000115444 -0.002825420 0.005361469 -0.000694695 -0.002995581 0.005805663 -0.002215870 -0.005176751 0.000875570 0.000158115 -0.004151858 -0.003045082 0.001616318 0.006456494 -0.002210339 -0.002310544 -0.003044797 0.002219558 -0.004232991 -0.000348148 -0.001574794 0.004952501 0.000759038 0.000466211 -0.004958263 0.003146951 -0.002953917 0.003017585 0.004039289 -0.002312939 -0.002257954 -0.001156897 -0.000106037 -0.001077186 -0.001030669 -0.000627015 0.000501298 -0.000767464 0.002170211 -0.000688839 0.001648729 -0.001233188 0.000157544 -0.001602824 -0.001169567 0.000240941 0.001723689 -0.001306087 -0.000352503 0.000184782 0.001132639 0.000531876 0.000171332 0.001797319 -0.000990410 -0.000623495 -0.000217119 0.001063615 0.001801946 -0.001135362 -0.000305755 -0.002441385 -0.000327670 0.000129029 -0.000105062 0.002008545 -0.000303144 0.002149611 -0.000869988 0.000233108 0.002386366 -0.000622285 0.000444341 -0.000054366 0.000771193 -0.000220603 0.000354899 0.000962287 -0.000220801 -0.001558616 0.000325292 0.000134556 0.000537241 -0.001456303 0.000251131 -0.000763589 0.000802731 0.000995078 -0.001115483 0.000855015 0.000648585 0.000274579 0.000217501 -0.001530954 0.001023856 -0.000791158 0.000915048 0.001245114 -0.000620115 -0.000609051 0.014303450 0.003293251 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1132.93463854244 -1132.93463948388 -0.000000941446 -1132.93463945925 0.000000024632 -1132.93463949663 -0.000000037384 -1132.93463949739 -0.000000000751 -1132.93463949774 -0.000000000350 -1132.93463949772 0.000000000011 -1132.93463949771 0.000000000009 -1132.93463950 8 1.128080321294e+03 -7.257466379383e+03 2.685866164916e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323523334 LenY= 11322980902 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) PT124029.900S 2024-10-22T15:54:54.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 0.244128 -0.164293 0.008419 -0.236923 0.549330 0.197455 0.029817 -0.946678 -0.230691 -0.415335 -0.522555 -0.791644 0.634628 0.685913 -0.503530 0.342240 -0.498317 -0.486028 -0.374523 -0.254601 -0.411715 0.052468 -0.115451 -0.018768 -0.013910 -0.160444 0.172193 0.160733 0.154517 0.147150 0.151432 0.148690 0.132807 0.148279 0.126430 0.147956 0.152694 0.144717 0.139798 0.248072 0.170380 0.147789 0.133827 0.131030 0.138537 0.128638 0.128217 0.127211 0.119911 -0.00000 -19.18767 -19.17852 -19.12884 -14.32775 -10.32063 -10.29046 -10.25605 -10.25173 -10.22246 -10.21272 -10.20909 -10.20790 -10.19818 -10.19364 -10.19257 -10.19243 -10.19204 -10.19088 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2.17132 2.17503 2.19323 2.20207 2.22392 2.23576 2.24747 2.26997 2.27869 2.28870 2.33153 2.34256 2.34642 2.35679 2.39979 2.40336 2.40397 2.40890 2.41671 2.42239 2.42801 2.45178 2.45943 2.47385 2.47995 2.48298 2.49263 2.49760 2.50242 2.51323 2.51959 2.53173 2.54302 2.55343 2.55480 2.58216 2.60058 2.60823 2.61049 2.61957 2.62450 2.62727 2.63811 2.64402 2.65721 2.66388 2.66781 2.67857 2.68237 2.69843 2.70661 2.71225 2.71434 2.71965 2.72485 2.73746 2.74306 2.75067 2.75753 2.76075 2.76433 2.76746 2.78476 2.78661 2.78937 2.79671 2.80710 2.80944 2.81621 2.82301 2.83284 2.83796 2.84321 2.85424 2.85868 2.86422 2.87342 2.88629 2.89185 2.89942 2.90578 2.90968 2.92231 2.93092 2.93691 2.94235 2.94440 2.96144 2.97193 2.98555 2.99720 3.01807 3.04742 3.05720 3.06978 3.07583 3.08121 3.09366 3.10231 3.11677 3.12846 3.13713 3.13963 3.15607 3.16381 3.17497 3.18035 3.19623 3.21523 3.23869 3.24575 3.28207 3.31427 3.32796 3.34120 3.36607 3.38009 3.38155 3.39517 3.41994 3.45621 3.50494 3.51856 3.53099 3.54997 3.58704 3.60849 3.61593 3.64349 3.66790 3.67725 3.70572 3.71246 3.72186 3.77557 3.78588 3.79968 3.82363 3.83987 3.85591 3.85976 3.87677 3.88317 3.98079 3.99789 4.02068 4.02698 4.03149 4.03443 4.06668 4.10387 4.14037 4.14742 4.15858 4.17899 4.18962 4.25992 4.26587 4.32307 4.33062 4.58107 4.58564 4.61174 4.83120 4.85372 5.12299 5.12729 5.15288 5.31598 5.39987 5.43089 5.65248 5.89898 5.91443 23.58676 23.62579 23.76393 23.78722 23.80519 23.86780 23.93454 23.94333 23.94473 23.95536 23.96748 23.97621 23.98680 23.99466 24.01731 24.06457 24.06856 24.08533 24.09328 24.18088 24.18534 24.36184 35.88835 49.92156 49.97717 50.03414 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 N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 0.254336 -0.176965 0.005244 -0.228360 0.641343 0.131973 0.034410 -1.038697 -0.203035 -0.393098 -0.514408 -0.884942 0.617492 0.655687 -0.571614 0.637125 -0.341867 -0.662293 -0.302483 -0.480162 -0.324626 -0.052689 -0.064200 -0.020517 -0.007758 -0.146083 0.170752 0.166683 0.152087 0.148004 0.152427 0.149649 0.133150 0.149747 0.127541 0.149278 0.154873 0.142294 0.142423 0.247174 0.185084 0.149031 0.135222 0.132882 0.138722 0.130411 0.129870 0.127636 0.121245 -0.00000 6.98473812e-01 1.71507255e+00 -3.01951987e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7753 4.3593 -0.7675 4.7691 -141.9741 -176.6049 -153.6447 3.0735 -2.3227 0.9756 15.4338 -19.1970 3.7632 3.0735 -2.3227 0.9756 0.3938 179.2677 4.1965 50.3924 -29.8010 -17.6189 4.0134 13.9349 -9.5208 0.8310 -6197.7502 -6523.3674 -1058.6505 82.5836 84.8381 -57.3059 12.6714 -16.7165 6.8938 -2026.0499 -1286.5149 -1064.0469 19.1649 41.8238 -20.4618 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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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1132.9346395 9.517E-9 4.933E-6 11.0647843,-14.0235452,2.9587609,3.5314976,1.8877026,0.6106236 C01 [X(C22H23N1O3)] 1.0593806 -1.523061 0.2802004 0.000023873 -0.000004280 0.000009608 0.000002056 0.000001268 0.000002500 -0.000008647 -0.000003824 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Gaussian 16 GINC-GARGANTA APULGAR Optimization Fenpropathrin CONF22 gas EM64L-G16RevC.01 141 C1[X(C22H23NO3)] 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 0 326.24029999999976 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;4;1;2;3;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0359,2.2263,.2468;1.0042,1.2249,-1.4981;-2.3487,-2.3551,.5375;-2.1131,4.7914,-.33;2.9142,.1666,.7848;3.622,1.3783,.233;2.1377,1.4967,.6182;2.5897,-1.0125,-.117;3.1496,-.2836,2.2192;4.5887,2.1611,1.1114;4.0449,1.422,-1.2272;1.0414,1.6168,-.3542;-1.2432,2.3312,-.5383;-2.2585,1.2831,-.1017;-1.7231,3.7105,-.4095;-1.8144,-.0394,-.0041;-3.5887,1.5991,.162;-2.7111,-1.0395,.3574;-4.4768,.5828,.5222;-4.0485,-.7337,.6202;-1.2056,-2.8773,-.0433;-.9262,-2.7217,-1.4007;-.3827,-3.6509,.7709;.1985,-3.343,-1.938;.7321,-4.2788,.2185;1.0287,-4.1243,-1.1346;1.9323,2.0234,1.542;1.7457,-1.5773,.2873;2.3358,-.7289,-1.1342;3.448,-1.6909,-.153;2.2964,-.8726,2.568;4.0384,-.9211,2.2725;3.2869,.543,2.9158;4.6953,3.1809,.7305;4.2691,2.2304,2.1508;5.5784,1.693,1.0932;3.3361,.947,-1.8987;4.158,2.4609,-1.5509;5.0174,.9314,-1.3375;-.979,2.1622,-1.5876;-.7833,-.2884,-.2101;-3.9347,2.623,.0947;-5.5121,.8255,.7312;-4.7223,-1.5326,.9036;-1.5795,-2.1208,-2.0207;-.6332,-3.756,1.8194;.4216,-3.2183,-2.9913;1.3725,-4.883,.8509;1.9012,-4.6057,-1.5601; Optimization Fenpropathrin CONF22 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 3 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 16 16 17 17 18 19 19 20 21 21 22 22 23 23 24 24 25 25 26 12 13 12 18 21 15 6 7 8 9 7 10 11 12 27 28 29 30 31 32 33 34 35 36 37 38 39 14 15 40 16 17 18 41 19 42 20 20 43 44 22 23 24 45 25 46 26 47 26 48 49 1.3759 1.444 1.2097 1.3764 1.3844 1.1518 1.5079 1.5492 1.5195 1.5217 1.538 1.5227 1.5209 1.4704 1.083 1.0931 1.0861 1.0946 1.0939 1.0951 1.0896 1.0938 1.0897 1.0949 1.0857 1.0941 1.0948 1.5232 1.4661 1.0951 1.3984 1.3924 1.391 1.0806 1.3969 1.0829 1.3969 1.3878 1.0837 1.0829 1.3945 1.3924 1.3927 1.0828 1.3936 1.0831 1.3947 1.0839 1.3938 1.084 1.0835 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 12 18 6 6 7 7 8 5 5 7 7 10 5 5 6 6 12 5 5 5 28 28 29 5 5 5 31 31 32 6 6 6 34 34 35 6 6 6 37 37 38 1 1 2 1 1 1 14 14 15 13 13 16 14 14 18 14 14 19 3 3 16 17 17 20 18 18 19 3 3 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 1 3 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 13 21 8 9 8 9 9 10 11 10 11 11 12 27 12 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 2 7 7 14 15 40 15 40 40 16 17 17 18 41 41 19 42 42 16 20 20 20 43 43 19 44 44 22 23 23 24 45 45 25 46 46 26 47 47 26 48 48 25 49 49 116.699 121.5334 120.4381 120.6665 119.6937 115.6524 111.2835 120.0019 120.329 115.3804 120.4339 111.2554 120.9954 114.8879 124.0726 115.7312 112.5164 110.2627 113.7752 109.4418 107.5105 107.3024 108.3246 109.8268 110.0962 113.4358 107.6991 107.6335 107.9569 109.8941 113.3725 110.1505 107.543 107.7439 107.9454 113.5592 109.8828 109.3149 107.457 108.7614 107.6889 122.1733 109.334 128.4471 110.5817 107.1106 107.939 113.8288 109.226 107.9582 117.3265 122.3382 120.3156 119.5647 120.508 119.9271 119.4115 120.5323 120.0554 123.4738 115.8958 120.569 120.8045 119.6147 119.5804 119.3342 118.9087 121.7552 122.1189 116.8872 120.8494 119.1774 119.8967 120.9257 119.4285 118.9011 121.6679 120.5595 119.3277 120.112 120.3378 119.5046 120.1559 119.6421 120.135 120.2226 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A87 A88 4 4 15 15 13 13 42 42 -1 -2 179.5906 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.7977 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 13 13 12 12 12 21 21 18 18 8 8 9 9 8 8 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 10 10 11 11 5 5 5 7 7 7 11 11 11 5 5 5 7 7 7 10 10 10 5 5 6 6 27 27 1 1 15 15 40 40 13 13 17 17 13 13 16 16 14 14 41 41 14 14 42 42 3 3 16 16 17 17 43 43 3 3 23 23 3 3 22 22 21 21 45 45 21 21 46 46 22 22 47 47 23 23 48 48 1 1 1 1 1 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 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 7 7 7 7 7 7 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 12 12 13 13 13 18 18 21 21 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 2 7 14 15 40 16 20 22 23 10 11 10 11 12 27 12 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 12 27 12 27 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 1 2 1 2 1 2 16 17 16 17 16 17 18 41 18 41 19 42 19 42 3 20 3 20 20 43 20 43 19 44 19 44 18 44 18 44 24 45 24 45 25 46 25 46 26 47 26 47 26 48 26 48 25 49 25 49 24 49 24 49 2.4142 -175.3239 102.7309 -132.7185 -16.6944 -22.146 160.6929 -50.4881 133.8495 -146.6243 -1.2593 0.2925 145.6574 3.179 143.6389 -134.3312 6.1287 -155.7708 -34.8999 86.421 -84.711 36.1599 157.4808 54.4866 175.3576 -63.3216 156.5881 -84.9847 36.1066 87.2231 -154.3497 -33.2584 -53.7481 64.6791 -174.2296 139.9296 -7.1224 1.8483 -145.2036 -157.4769 -37.1059 83.9665 -87.5411 32.8299 153.9023 54.2836 174.6546 -64.273 36.8039 157.1825 -84.8394 -35.4394 84.9392 -157.0827 -175.0746 -54.696 63.2821 133.3541 -44.2011 -155.9215 26.5233 -7.9525 174.4923 -50.0969 131.5101 -170.7213 10.8857 68.549 -109.844 -178.3657 1.4449 0.0615 179.8721 178.2055 -2.116 -0.1407 179.5378 -176.9054 0.1284 3.2829 -179.6833 0.0314 179.8077 -179.6487 0.1276 177.0139 -2.4955 -0.2359 -179.7453 0.1554 179.6504 -179.6209 -0.126 -176.0071 4.1858 -0.5137 179.6792 175.5806 -3.8577 -0.1403 -179.5787 0.7215 -179.5964 -179.4734 0.2086 0.5955 -179.8843 -179.9822 -0.462 -0.275 179.9148 -179.9545 0.2352 -0.3906 179.4195 -179.9077 -0.0976 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00032 0.00120 0.00144 0.00202 0.00216 0.00328 0.00493 0.00910 0.01577 0.01600 0.01693 0.01736 0.01767 0.01831 0.01915 0.01926 0.01989 0.02032 0.02243 0.02264 0.02340 0.02363 0.02444 0.02494 0.02539 0.02604 0.02734 0.02866 0.02932 0.03089 0.03356 0.03789 0.03976 0.04357 0.04391 0.04485 0.04556 0.04638 0.04644 0.04740 0.04831 0.04868 0.05723 0.06050 0.06361 0.06439 0.07435 0.08227 0.08559 0.10780 0.10926 0.11140 0.11205 0.11383 0.11453 0.11906 0.11925 0.12069 0.12084 0.12204 0.12321 0.12433 0.12661 0.12745 0.13305 0.13468 0.14317 0.14434 0.15018 0.15322 0.15568 0.16435 0.16839 0.17159 0.17492 0.17683 0.18124 0.18410 0.19011 0.19377 0.19455 0.19654 0.19995 0.20676 0.21438 0.22014 0.22281 0.23245 0.24380 0.26537 0.27500 0.28652 0.28819 0.29638 0.30090 0.30757 0.30928 0.31474 0.32038 0.32601 0.32783 0.32824 0.32926 0.33024 0.33106 0.33338 0.33576 0.33666 0.33870 0.34337 0.34377 0.35064 0.35296 0.35455 0.35496 0.35575 0.35682 0.35797 0.35835 0.35975 0.36052 0.36113 0.36273 0.36494 0.36847 0.39355 0.39476 0.40773 0.41073 0.43478 0.45760 0.46277 0.46390 0.46678 0.47109 0.49566 0.50919 0.51965 0.83795 1.03446 1.25573 Angle between quadratic step and forces= 79.29 degrees. 1 2 0.00037732 0.00000011 0.00000004 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 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 2.60009 2.72872 2.28608 2.60105 2.61618 2.17666 2.84947 2.92758 2.87153 2.87557 2.90644 2.87757 2.87406 2.77863 2.04656 2.06558 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-0.00040 -0.00039 -0.00040 -0.00022 -0.00021 -0.00022 0.00020 0.00018 0.00016 0.00014 0.00010 0.00009 -0.00045 -0.00047 -0.00042 -0.00045 -0.00051 -0.00054 -0.00003 -0.00007 -0.00001 -0.00004 0.00000 0.00004 -0.00002 0.00001 -0.00004 0.00004 -0.00000 0.00008 0.00002 0.00004 -0.00001 0.00001 0.00003 0.00003 -0.00004 -0.00004 0.00001 0.00002 -0.00000 -0.00000 -0.00002 -0.00002 -0.00003 -0.00002 -0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00002 0.00001 -0.00002 -0.00002 -0.00001 -0.00000 2.60005 2.72884 2.28609 2.60107 2.61622 2.17665 2.84944 2.92761 2.87153 2.87556 2.90645 2.87758 2.87404 2.77862 2.04656 2.06558 2.05242 2.06859 2.06719 2.06942 2.05897 2.06706 2.05926 2.06904 2.05174 2.06750 2.06897 2.87834 2.77053 2.06953 2.64264 2.63131 2.62865 2.04203 2.63973 2.04632 2.63980 2.62264 2.04795 2.04631 2.63520 2.63117 2.63187 2.04616 2.63347 2.04671 2.63559 2.04829 2.63398 2.04850 2.04755 2.03676 2.12114 2.10207 2.10606 2.08907 2.01849 1.94223 2.09448 2.10020 2.01372 2.10195 1.94173 2.11180 2.00516 2.16541 2.01988 1.96383 1.92445 1.98577 1.91011 1.87641 1.87278 1.89062 1.91684 1.92156 1.97985 1.87969 1.87854 1.88419 1.91800 1.97875 1.92250 1.87697 1.88047 1.88399 1.98201 1.91782 1.90790 1.87547 1.89823 1.87952 2.13234 1.90825 2.24179 1.92998 1.86940 1.88384 1.98674 1.90639 1.88425 2.04773 2.13521 2.09990 2.08679 2.10324 2.09315 2.08413 2.10368 2.09536 2.15506 2.02274 2.10432 2.10843 2.08767 2.08708 2.08278 2.07535 2.12502 2.13135 2.04008 2.10924 2.08003 2.09260 2.11055 2.08442 2.07522 2.12351 2.10415 2.08267 2.09634 2.10028 2.08576 2.09711 2.08816 2.09674 2.09828 3.13446 3.12063 0.04215 -3.05997 1.79297 -2.31637 -0.29139 -0.38602 2.80504 -0.88153 2.33578 -2.55914 -0.02192 0.00508 2.54230 0.05535 2.50696 -2.34457 0.10703 -2.71862 -0.60902 1.50843 -1.47836 0.63124 2.74869 0.95102 3.06062 -1.10512 2.73282 -1.48342 0.63003 1.52217 -2.69407 -0.58062 -0.93819 1.12875 -3.04098 2.44209 -0.12442 0.03230 -2.53420 -2.74802 -0.64715 1.46597 -1.52740 0.57347 2.68660 0.94775 3.04862 -1.12144 0.64199 2.74300 -1.48109 -0.61894 1.48208 -2.74201 -3.05585 -0.95484 1.10426 2.32767 -0.77127 -2.72119 0.46306 -0.13869 3.04555 -0.87480 2.29481 -2.98007 0.18955 1.19590 -1.91767 -3.11310 0.02515 0.00107 3.13932 3.11028 -0.03690 -0.00248 3.13353 -3.08762 0.00228 0.05730 -3.13599 0.00057 3.13827 -3.13547 0.00223 3.08951 -0.04353 -0.00416 -3.13719 0.00273 3.13551 -3.13498 -0.00220 -3.07192 0.07304 -0.00899 3.13597 3.06446 -0.06732 -0.00245 -3.13423 0.01262 -3.13454 -3.13238 0.00365 0.01041 -3.13957 -3.14127 -0.00807 -0.00480 3.14010 -3.14078 0.00412 -0.00684 3.13144 -3.13999 -0.00171 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000002 0.001522 0.000377 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.076592e-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 3 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 16 16 17 17 18 19 19 20 21 21 22 22 23 23 24 24 25 25 26 12 13 12 18 21 15 6 7 8 9 7 10 11 12 27 28 29 30 31 32 33 34 35 36 37 38 39 14 15 40 16 17 18 41 19 42 20 20 43 44 22 23 24 45 25 46 26 47 26 48 49 1.3759 1.444 1.2097 1.3764 1.3844 1.1518 1.5079 1.5492 1.5195 1.5217 1.538 1.5227 1.5209 1.4704 1.083 1.0931 1.0861 1.0946 1.0939 1.0951 1.0896 1.0938 1.0897 1.0949 1.0857 1.0941 1.0948 1.5232 1.4661 1.0951 1.3984 1.3924 1.391 1.0806 1.3969 1.0829 1.3969 1.3878 1.0837 1.0829 1.3945 1.3924 1.3927 1.0828 1.3936 1.0831 1.3947 1.0839 1.3938 1.084 1.0835 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 18 6 6 7 7 8 5 5 7 7 10 5 5 6 6 12 5 5 5 28 28 29 5 5 5 31 31 32 6 6 6 34 34 35 6 6 6 37 37 38 1 1 2 1 1 1 14 14 15 13 13 16 14 14 18 14 14 19 3 3 16 17 17 20 18 18 19 3 3 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 1 3 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 13 21 8 9 8 9 9 10 11 10 11 11 12 27 12 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 2 7 7 14 15 40 15 40 40 16 17 17 18 41 41 19 42 42 16 20 20 20 43 43 19 44 44 22 23 23 24 45 45 25 46 46 26 47 47 26 48 48 25 49 49 116.699 121.5334 120.4381 120.6665 119.6937 115.6524 111.2835 120.0019 120.329 115.3804 120.4339 111.2554 120.9954 114.8879 124.0726 115.7312 112.5164 110.2627 113.7752 109.4418 107.5105 107.3024 108.3246 109.8268 110.0962 113.4358 107.6991 107.6335 107.9569 109.8941 113.3725 110.1505 107.543 107.7439 107.9454 113.5592 109.8828 109.3149 107.457 108.7614 107.6889 122.1733 109.334 128.4471 110.5817 107.1106 107.939 113.8288 109.226 107.9582 117.3265 122.3382 120.3156 119.5647 120.508 119.9271 119.4115 120.5323 120.0554 123.4738 115.8958 120.569 120.8045 119.6147 119.5804 119.3342 118.9087 121.7552 122.1189 116.8872 120.8494 119.1774 119.8967 120.9257 119.4285 118.9011 121.6679 120.5595 119.3277 120.112 120.3378 119.5046 120.1559 119.6421 120.135 120.2226 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A87 4 15 13 42 -1 179.5906 -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 13 13 12 12 12 21 21 18 18 8 8 9 9 8 8 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 10 10 11 11 5 5 5 7 7 7 11 11 11 5 5 5 7 7 7 10 10 10 5 5 6 6 27 27 1 1 15 15 40 40 13 13 17 17 13 13 16 16 14 14 41 41 14 14 42 42 3 3 16 16 17 17 43 43 3 3 23 23 3 3 22 22 21 21 45 45 21 21 46 46 22 22 47 47 23 23 48 1 1 1 1 1 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 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 7 7 7 7 7 7 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 12 12 13 13 13 18 18 21 21 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 2 7 14 15 40 16 20 22 23 10 11 10 11 12 27 12 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 12 27 12 27 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 1 2 1 2 1 2 16 17 16 17 16 17 18 41 18 41 19 42 19 42 3 20 3 20 20 43 20 43 19 44 19 44 18 44 18 44 24 45 24 45 25 46 25 46 26 47 26 47 26 48 26 48 25 49 25 49 24 49 24 2.4142 -175.3239 102.7309 -132.7185 -16.6944 -22.146 160.6929 -50.4881 133.8495 -146.6243 -1.2593 0.2925 145.6574 3.179 143.6389 -134.3312 6.1287 -155.7708 -34.8999 86.421 -84.711 36.1599 157.4808 54.4866 175.3576 -63.3216 156.5881 -84.9847 36.1066 87.2231 -154.3497 -33.2584 -53.7481 64.6791 -174.2296 139.9296 -7.1224 1.8483 -145.2036 -157.4769 -37.1059 83.9665 -87.5411 32.8299 153.9023 54.2836 174.6546 -64.273 36.8039 157.1825 -84.8394 -35.4394 84.9392 -157.0827 -175.0746 -54.696 63.2821 133.3541 -44.2011 -155.9215 26.5233 -7.9525 174.4923 -50.0969 131.5101 -170.7213 10.8857 68.549 -109.844 -178.3657 1.4449 0.0615 179.8721 178.2055 -2.116 -0.1407 179.5378 -176.9054 0.1284 3.2829 -179.6833 0.0314 179.8077 -179.6487 0.1276 177.0139 -2.4955 -0.2359 -179.7453 0.1554 179.6504 -179.6209 -0.126 -176.0071 4.1858 -0.5137 179.6792 175.5806 -3.8577 -0.1403 -179.5787 0.7215 -179.5964 -179.4734 0.2086 0.5955 -179.8843 -179.9822 -0.462 -0.275 179.9148 -179.9545 0.2352 -0.3906 179.4195 -179.9077 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 736 A 710 A 710 1120 736 93 93 2310.6413850036 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 -0.0561313282 0.000000 2.264779 0.000000 5.140412 5.310569 0.000000 3.350685 4.878746 7.202884 0.000000 3.638005 3.159109 5.841112 6.921388 0.000000 3.754930 3.142190 7.048454 6.697601 1.507876 0.000000 2.322665 2.416109 5.913693 5.461068 1.549208 1.538021 0.000000 4.185217 3.070346 5.159309 7.473084 1.519549 2.627601 2.653552 0.000000 4.509708 4.549373 6.111583 7.742723 1.521685 2.632452 2.599359 2.510615 0.000000 4.705175 4.531513 8.297819 7.342369 2.624631 1.522745 2.586882 3.946780 3.045437 0.000000 4.412698 3.059054 7.632733 7.076596 2.627330 1.520885 2.654876 3.045822 3.948224 2.512172 0.000000 1.375910 1.209740 5.297587 4.475395 2.628350 2.657350 1.470387 3.060558 3.831298 3.876581 3.133847 0.000000 1.443974 2.682521 4.933676 2.617801 4.870363 5.017320 3.669417 5.103803 5.808436 6.063167 5.409700 2.400733 0.000000 2.439575 3.549462 3.695025 3.518801 5.365614 5.890845 4.459947 5.364228 6.090094 7.009111 6.404592 3.326345 1.523180 0.000000 2.341006 3.847314 6.170938 1.151837 5.957418 5.867092 4.567618 6.402570 6.826886 6.674824 6.259048 3.468292 1.466121 2.504797 0.000000 2.891327 3.431504 2.437525 4.850981 4.798442 5.623269 4.285634 4.511762 5.444700 6.861997 6.161425 3.319844 2.496249 1.398410 3.772854 0.000000 3.608832 4.898070 4.161065 3.551177 6.687930 7.214496 5.745533 6.713494 7.292602 8.251570 7.761005 4.658845 2.554994 1.392435 2.874964 2.420780 0.000000 4.223147 4.730098 1.376416 5.901728 5.768974 6.780061 5.478281 5.321982 6.195592 8.006211 7.362931 4.652268 3.784018 2.410410 4.911962 1.391027 2.787612 0.000000 4.743345 5.876702 3.627748 4.901660 7.407401 8.142955 6.678090 7.272475 7.860854 9.220766 8.739788 5.682249 3.825954 2.408423 4.270097 2.784297 1.396878 2.403544 0.000000 5.000237 5.818338 2.350604 5.930890 7.022591 7.965363 6.576027 6.684794 7.387298 9.122637 8.576852 5.690451 4.313377 2.791481 5.120405 2.421321 2.421360 1.396913 1.387844 0.000000 5.244012 4.881348 1.384421 7.727552 5.188835 6.441457 5.545080 4.229292 5.551108 7.764861 6.888615 5.034172 5.232087 4.291921 6.618259 2.902768 5.075361 2.409215 4.795083 3.621805 0.000000 5.290536 4.394480 2.431897 7.681268 5.278961 6.337603 5.590964 4.114648 5.971655 7.782443 6.473936 4.877425 5.135717 4.415903 6.556742 3.151852 5.310345 3.017637 5.217635 4.217211 1.394497 0.000000 5.910783 5.553862 2.366165 8.687896 5.044120 6.451352 5.733627 4.072405 5.090599 7.655751 7.023553 5.571645 6.183868 5.350181 7.575030 3.961549 6.181581 3.523004 5.894748 4.687346 1.392356 2.423749 0.000000 5.987147 4.659249 3.686684 8.608036 5.206377 6.222929 5.806749 3.803269 5.945764 7.672561 6.164861 5.274380 6.019478 5.550604 7.468699 4.325024 6.570920 4.363503 6.581999 5.602659 2.403732 1.392718 2.787542 0.000000 6.550391 5.771620 3.646007 9.521818 4.984375 6.352539 5.957585 3.772518 5.080311 7.559320 6.750117 5.931479 6.940219 6.323025 8.381644 4.950474 7.295346 4.729406 7.131613 5.965168 2.405706 2.792196 1.393570 2.410573 0.000000 6.585761 5.361585 4.163261 9.487290 5.064670 6.234898 5.991531 3.626985 5.522468 7.564650 6.314038 5.793950 6.869541 6.411898 8.335653 5.103763 7.467206 5.072269 7.430533 6.352488 2.781755 2.420745 2.418064 1.394693 1.393838 0.000000 2.364813 3.277343 6.205418 5.247022 2.232732 2.232639 1.082993 3.521527 2.694889 2.694658 3.534563 2.134137 3.808695 4.562099 4.473998 4.547873 5.706673 5.687276 6.647690 6.649843 6.031255 6.272609 6.176670 6.626788 6.550532 6.765661 0.000000 4.200405 3.404362 4.175111 7.472076 2.157374 3.501314 3.116598 1.093057 2.716145 4.768418 4.071347 3.333198 4.989134 4.936269 6.362340 3.889044 6.209764 4.489609 6.590959 5.864726 3.241808 3.361203 3.010596 3.234692 2.886205 3.003790 3.817600 0.000000 4.033027 2.392223 5.232953 7.135340 2.195298 2.822060 2.839684 1.086096 3.479441 4.297723 2.748796 2.790405 4.746405 5.120719 6.058748 4.356277 6.496127 5.271837 7.132741 6.620974 4.283373 3.831831 4.422445 3.471011 4.123580 3.638304 3.860035 1.757489 0.000000 5.257562 4.035267 5.875391 8.542690 2.148160 3.098220 3.531655 1.094649 2.774344 4.211562 3.346670 4.095545 6.191388 6.435205 7.482103 5.517557 7.774269 6.214438 8.272174 7.596851 4.803761 4.664065 4.401121 4.059020 3.769876 3.569061 4.354989 1.762030 1.767891 0.000000 4.520106 4.754226 5.281857 7.741028 2.154379 3.503706 3.072608 2.704639 1.093910 4.071867 4.767208 4.038818 5.695852 5.702810 6.784357 4.920281 6.821532 5.476240 7.223587 6.638588 4.806442 5.436418 4.257474 5.550493 4.423711 5.088168 3.093893 2.449833 3.705254 3.065855 0.000000 5.532575 5.294224 6.772154 8.788976 2.158673 3.101562 3.492140 2.795900 1.095088 3.339273 4.211647 4.724694 6.809793 7.081420 7.863830 6.341615 8.305342 7.016888 8.822367 8.256086 6.057190 6.432864 5.408607 6.191845 5.140530 5.561195 3.693115 3.102963 3.813350 2.612264 1.767552 0.000000 4.582350 5.015774 6.768683 7.598929 2.195786 2.829704 2.740271 3.479041 1.089558 2.751218 4.302542 4.109548 5.970780 6.356459 6.796382 5.906619 7.481493 6.710031 8.124382 7.791450 6.374706 6.858552 5.971175 6.942484 6.087011 6.579361 2.431839 3.712145 4.350280 3.799115 1.762351 1.766935 0.000000 4.850671 4.734624 8.961202 7.076170 3.501628 2.156110 3.064332 4.768319 4.075298 1.093839 2.710967 4.119948 6.131698 7.256044 6.540342 7.299764 8.452857 8.532613 9.535275 9.580706 8.492429 8.425185 8.512440 8.360852 8.462666 8.383803 3.103670 5.615822 4.932634 5.105911 5.055942 4.431204 3.703804 0.000000 4.707261 4.998548 8.211331 7.310642 2.821549 2.196085 2.725802 4.298901 2.752815 1.089715 3.480677 4.131595 6.134124 6.970063 6.682278 6.841448 8.130199 7.914025 9.047574 8.961648 7.802295 8.007996 7.624555 8.021963 7.656021 7.853440 2.423715 4.933514 4.825660 4.621492 3.700624 3.162264 2.097024 1.761401 0.000000 5.702668 5.277973 8.918227 8.413314 3.085898 2.160144 3.478805 4.209153 3.327683 1.094889 2.794555 4.762889 7.042943 7.938066 7.722704 7.671952 9.214764 8.759148 10.132393 9.939253 8.258433 8.247334 8.012221 7.968256 7.740430 7.713835 3.688421 5.102362 4.619679 4.188300 4.419137 3.255073 3.145689 1.767839 1.766773 0.000000 4.196352 2.382270 7.011112 6.850780 2.826354 2.193609 2.841276 2.751578 4.301887 3.478983 1.085732 2.845964 4.973539 5.885691 5.953981 5.575856 7.254266 6.753084 8.187460 7.981310 6.220499 5.645758 6.488216 5.315151 6.210702 5.623708 3.868735 3.698649 2.096092 3.165212 4.933891 4.624021 4.831634 3.708095 4.349263 3.812577 0.000000 4.568939 3.387799 8.360231 6.800606 3.502407 2.154507 3.117089 4.071946 4.771063 2.713485 1.094072 3.443541 5.496847 6.682783 6.119805 6.656917 7.980546 7.942252 9.076658 9.070072 7.716100 7.261666 7.960141 7.036635 7.764823 7.302833 3.835523 5.050336 3.697188 4.438011 5.616386 5.105936 4.938509 2.451844 3.710559 3.098137 1.757414 0.000000 5.451812 4.027136 8.281101 8.170594 3.084257 2.147862 3.526595 3.341011 4.197018 2.773544 1.094849 4.152767 6.464783 7.388515 7.349796 7.028139 8.761289 8.153939 9.680939 9.423157 7.409941 6.976821 7.389471 6.469463 6.923285 6.442911 4.359085 4.431460 3.160547 3.277559 5.090309 4.173952 4.608244 3.072497 3.796783 2.608233 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4.301490 4.308790 2.482452 2.483801 0.000000 C22H23NO3 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 0 326.24029999999976 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;4;1;2;3;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3962,-2.2148,-.1845;1.119,-.9563,1.5542;-2.8773,1.7143,-.7041;-1.0693,-5.1668,.4201;2.824,.4438,-.7069;3.7659,-.5606,-.0922;2.3616,-1.0226,-.5168;2.2091,1.5431,.1431;3.0045,.8959,-2.1486;4.9157,-1.128,-.9135;4.1337,-.4673,1.3806;1.2855,-1.361,.4264;-.7845,-2.5687,.5677;-1.9931,-1.79,.0647;-.9361,-4.0239,.4732;-1.8552,-.4046,-.066;-3.2073,-2.4061,-.227;-2.9402,.3563,-.4888;-4.2877,-1.6276,-.6488;-4.1637,-.2516,-.7802;-1.9034,2.4974,-.1083;-1.6463,2.4465,1.2613;-1.2466,3.4146,-.9245;-.7111,3.3208,1.8095;-.3231,4.2935,-.3617;-.0492,4.2474,1.0042;2.3142,-1.6072,-1.4272;1.275,1.8908,-.3056;1.9885,1.2374,1.1616;2.8906,2.3989,.1806;2.0539,1.2668,-2.5429;3.7281,1.7164,-2.1978;3.3499,.1031,-2.8114;5.2353,-2.0864,-.4941;4.6584,-1.2964,-1.9589;5.7731,-.4477,-.8825;3.3119,-.1469,2.0137;4.4661,-1.4444,1.7437;4.9659,.2336,1.5023;-.6039,-2.3155,1.6178;-.915,.077,.1615;-3.3158,-3.4795,-.1341;-5.2333,-2.1041,-.8797;-4.9893,.366,-1.1112;-2.1697,1.7305,1.8824;-1.4756,3.4314,-1.9829;-.5045,3.2789,2.8727;.1875,5.0094,-.9957;.6761,4.9254,1.4382; 0.2174751 0.1925658 0.1170483 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= 710 RedAO= T EigKep= 1.21D-06 NBF= 710 NBsUse= 707 1.00D-06 EigRej= 6.95D-07 NBFU= 707 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= 734 734 734 734 734 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1132.93463949780 -1132.93463950 1 1.128080320501e+03 -7.257466373494e+03 2.685866159820e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323523334 LenY= 11322980902 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 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. 15135 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 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= 780000000 NMat= 147 IRICut= 367 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 76.09% of shell-pairs survive, threshold= 0.20 IRatSp=76. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 5.71D-14 1.00D-09 XBig12= 2.88D+02 6.53D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 5.71D-14 1.00D-09 XBig12= 7.57D+01 1.66D+00. 147 vectors produced by pass 2 Test12= 5.71D-14 1.00D-09 XBig12= 1.83D+00 9.62D-02. 147 vectors produced by pass 3 Test12= 5.71D-14 1.00D-09 XBig12= 9.36D-03 6.09D-03. 147 vectors produced by pass 4 Test12= 5.71D-14 1.00D-09 XBig12= 2.65D-05 5.15D-04. 131 vectors produced by pass 5 Test12= 5.71D-14 1.00D-09 XBig12= 3.86D-08 1.44D-05. 43 vectors produced by pass 6 Test12= 5.71D-14 1.00D-09 XBig12= 4.45D-11 3.90D-07. 3 vectors produced by pass 7 Test12= 5.71D-14 1.00D-09 XBig12= 4.82D-14 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 912 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 266.78 Bohr**3. 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0.84466 0.85319 0.85493 0.86399 0.86996 0.87739 0.87874 0.89073 0.89311 0.90290 0.90992 0.92386 0.93051 0.93702 0.94037 0.94426 0.95083 0.95534 0.96640 0.97599 0.98327 0.98818 1.00323 1.00790 1.01783 1.01826 1.02834 1.03282 1.04055 1.04440 1.04828 1.05650 1.05949 1.06940 1.07805 1.08403 1.08910 1.10125 1.10297 1.11180 1.11801 1.12228 1.13193 1.14222 1.15333 1.15742 1.16809 1.17704 1.17830 1.18926 1.21052 1.22997 1.25392 1.26035 1.28978 1.29134 1.30179 1.30653 1.31939 1.32415 1.32960 1.34198 1.34886 1.35754 1.36976 1.38193 1.38471 1.40017 1.41457 1.43725 1.44322 1.45397 1.46506 1.46894 1.47212 1.47898 1.48325 1.49116 1.49455 1.49997 1.50684 1.51011 1.51475 1.52303 1.52621 1.53712 1.53901 1.54512 1.55307 1.55586 1.55871 1.56411 1.56902 1.57357 1.57822 1.58665 1.59253 1.60126 1.60182 1.61176 1.61538 1.62967 1.63838 1.64577 1.64823 1.65241 1.65617 1.65841 1.66432 1.66964 1.68054 1.68283 1.69307 1.69902 1.70652 1.71423 1.72007 1.72219 1.72505 1.73556 1.73677 1.73970 1.74736 1.75606 1.76296 1.77232 1.77944 1.78241 1.78868 1.80534 1.81175 1.81963 1.82858 1.83122 1.84897 1.85590 1.86628 1.87657 1.88572 1.89444 1.90322 1.90731 1.90952 1.91213 1.92369 1.92710 1.93491 1.93718 1.94764 1.95418 1.95924 1.96091 1.96858 1.97271 1.97962 1.98906 1.99430 2.00324 2.01161 2.02231 2.02599 2.03038 2.04149 2.04246 2.05896 2.06453 2.06685 2.08100 2.08670 2.09290 2.09866 2.10771 2.11221 2.13818 2.14842 2.15640 2.16629 2.17132 2.17503 2.19323 2.20207 2.22392 2.23576 2.24747 2.26997 2.27869 2.28870 2.33153 2.34256 2.34642 2.35679 2.39979 2.40336 2.40397 2.40890 2.41671 2.42239 2.42801 2.45178 2.45943 2.47385 2.47995 2.48298 2.49263 2.49760 2.50242 2.51323 2.51959 2.53173 2.54302 2.55343 2.55480 2.58216 2.60058 2.60823 2.61049 2.61957 2.62450 2.62727 2.63811 2.64402 2.65721 2.66388 2.66781 2.67857 2.68237 2.69843 2.70661 2.71225 2.71434 2.71965 2.72485 2.73746 2.74306 2.75067 2.75753 2.76075 2.76433 2.76746 2.78476 2.78661 2.78937 2.79671 2.80710 2.80944 2.81621 2.82301 2.83284 2.83796 2.84321 2.85424 2.85868 2.86422 2.87342 2.88629 2.89185 2.89942 2.90578 2.90968 2.92231 2.93092 2.93691 2.94235 2.94440 2.96144 2.97193 2.98555 2.99720 3.01807 3.04742 3.05720 3.06978 3.07583 3.08121 3.09366 3.10231 3.11677 3.12846 3.13713 3.13963 3.15607 3.16381 3.17497 3.18035 3.19623 3.21523 3.23869 3.24575 3.28207 3.31427 3.32796 3.34120 3.36607 3.38009 3.38155 3.39517 3.41994 3.45621 3.50494 3.51856 3.53099 3.54997 3.58704 3.60849 3.61593 3.64349 3.66790 3.67725 3.70572 3.71246 3.72186 3.77557 3.78588 3.79968 3.82363 3.83987 3.85591 3.85976 3.87677 3.88317 3.98079 3.99789 4.02068 4.02698 4.03149 4.03443 4.06668 4.10387 4.14037 4.14742 4.15858 4.17899 4.18962 4.25992 4.26587 4.32307 4.33062 4.58107 4.58564 4.61174 4.83120 4.85372 5.12300 5.12729 5.15288 5.31598 5.39987 5.43089 5.65248 5.89898 5.91443 23.58676 23.62579 23.76393 23.78722 23.80519 23.86780 23.93454 23.94333 23.94473 23.95536 23.96748 23.97621 23.98680 23.99466 24.01731 24.06457 24.06856 24.08533 24.09328 24.18088 24.18534 24.36184 35.88835 49.92156 49.97717 50.03414 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 N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 0.254336 -0.176966 0.005244 -0.228360 0.641344 0.131973 0.034410 -1.038697 -0.203035 -0.393098 -0.514408 -0.884942 0.617493 0.655687 -0.571614 0.637125 -0.341867 -0.662293 -0.302483 -0.480161 -0.324626 -0.052689 -0.064200 -0.020516 -0.007758 -0.146083 0.170752 0.166683 0.152087 0.148004 0.152427 0.149649 0.133150 0.149747 0.127541 0.149278 0.154873 0.142294 0.142423 0.247174 0.185084 0.149031 0.135222 0.132882 0.138722 0.130411 0.129870 0.127636 0.121245 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O N C C C C C C C C C C C C C C C C C C C C C C 0.254336 -0.176966 0.005244 -0.228360 0.641344 0.131973 0.205162 -0.571923 0.232190 0.033469 -0.074817 -0.884942 0.864666 0.655687 -0.571614 0.822210 -0.192836 -0.662293 -0.167261 -0.347279 -0.324626 0.086033 0.066212 0.109354 0.119878 -0.024838 0.00000 6.98472545e-01 1.71507186e+00 -3.01952650e-01 2.88566271e+02 3.41451144e+01 3.01470586e+02 1.33660063e+01 -5.32312052e+00 2.10313015e+02 -1.9473 -0.0005 0.0005 0.0006 2.6113 4.3202 11.3937 21.8461 22.8326 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 11.1717 21.8261 22.8108 36.5583 54.9502 62.2891 70.1969 88.6597 114.1988 135.3443 146.7627 162.8457 170.4766 174.0167 187.7893 196.1881 218.9609 236.8899 242.8192 251.4907 279.2025 293.9724 327.2041 336.3906 353.7750 376.4128 388.3564 398.8026 408.6602 422.0202 438.4641 452.0079 454.0764 463.0257 500.6159 513.2354 546.5333 582.9414 609.7247 619.3345 632.9863 646.2795 670.0161 671.5048 701.8009 708.9173 745.8468 770.2714 795.3908 798.7106 809.1630 841.2996 845.4586 860.2536 895.3051 912.3436 923.7821 937.0973 946.1192 967.4970 971.2621 981.4081 984.3796 986.9035 992.5693 1001.8569 1008.0693 1015.2543 1017.2759 1026.1004 1043.4036 1044.9144 1053.7559 1063.9645 1100.9119 1114.1241 1136.7118 1140.8433 1155.3029 1176.9379 1187.7944 1192.4481 1193.6843 1199.6411 1212.1907 1231.8264 1272.9423 1294.5229 1308.7490 1322.0705 1326.8548 1344.4286 1349.2100 1361.3479 1367.2360 1411.4773 1418.7944 1425.0377 1432.1397 1451.4669 1470.0101 1480.8799 1484.1917 1485.5931 1492.9490 1497.4587 1507.6060 1509.0698 1518.6613 1524.2066 1524.7163 1532.6043 1626.9358 1627.9839 1640.5352 1644.5354 1768.6356 2362.4119 3019.2578 3021.9630 3025.7300 3031.5831 3042.1519 3072.1680 3074.5841 3078.3242 3085.6090 3108.8390 3125.0394 3153.8638 3165.9268 3166.6342 3168.5673 3174.8889 3175.1338 3187.2877 3192.7080 3195.2488 3198.3659 3200.1149 3215.0205 5.0577 4.6280 3.8542 4.6078 4.1015 5.9406 5.8919 5.3739 8.7000 3.1180 2.4380 1.6041 1.5699 1.6743 2.7264 1.8091 4.1757 2.2895 1.6559 2.8033 3.0396 3.5521 5.2086 4.4429 3.2057 5.2238 3.0302 3.0244 3.3082 2.9624 3.4434 2.9795 4.4950 3.8738 3.3441 2.9364 5.9058 7.5514 5.8728 5.1655 6.4155 3.7797 6.1788 3.2596 2.3817 1.9876 5.2708 2.2072 2.6316 2.3636 3.7753 1.7961 1.9390 3.5697 1.8158 1.5199 1.5129 2.4098 3.5161 3.9767 1.4174 1.5765 1.3581 1.3374 1.3187 1.2908 2.4519 5.4796 5.7395 1.5607 2.5896 2.1267 1.2741 2.5572 1.5065 1.6365 2.0454 1.8512 2.1488 1.8139 1.1462 3.6854 1.2125 1.2058 2.1810 3.0169 4.4698 3.0774 2.2534 1.6578 1.5832 1.6183 1.7887 2.1981 2.0914 1.3182 1.2252 1.2226 1.4784 1.6252 2.8881 1.0459 1.1366 1.9635 1.0482 1.0492 1.0487 1.0478 2.2321 2.3531 1.1571 1.0939 5.8271 5.7382 6.1753 5.6290 11.1636 12.6725 1.0389 1.0414 1.0417 1.0443 1.0804 1.1013 1.1006 1.1006 1.0979 1.0996 1.0956 1.0956 1.0858 1.0882 1.0923 1.0893 1.0876 1.0926 1.0916 1.0942 1.0973 1.0963 1.0903 0.0004 0.0013 0.0012 0.0036 0.0073 0.0136 0.0171 0.0249 0.0668 0.0337 0.0309 0.0251 0.0269 0.0299 0.0566 0.0410 0.1180 0.0757 0.0575 0.1045 0.1396 0.1809 0.3286 0.2962 0.2364 0.4361 0.2693 0.2834 0.3255 0.3109 0.3900 0.3587 0.5461 0.4893 0.4938 0.4557 1.0393 1.5119 1.2864 1.1674 1.5145 0.9301 1.6343 0.8660 0.6911 0.5885 1.7275 0.7716 0.9809 0.8884 1.4564 0.7490 0.8166 1.5564 0.8576 0.7454 0.7607 1.2468 1.8544 2.1931 0.7878 0.8946 0.7754 0.7675 0.7655 0.7634 1.4680 3.3278 3.4994 0.9681 1.6611 1.3681 0.8336 1.7055 1.0758 1.1969 1.5571 1.4196 1.6898 1.4804 0.9528 3.0876 1.0179 1.0224 1.8882 2.6972 4.2673 3.0385 2.2741 1.7072 1.6422 1.7234 1.9185 2.4002 2.3034 1.5473 1.4531 1.4628 1.7865 2.0174 3.6770 1.3514 1.4751 2.5532 1.3766 1.3861 1.4044 1.4059 3.0331 3.2208 1.5849 1.5139 9.0874 8.9603 9.7922 8.9695 20.5745 41.6699 5.5799 5.6035 5.6189 5.6547 5.8910 6.1240 6.1302 6.1448 6.1590 6.2613 6.3042 6.4206 6.4122 6.4292 6.4612 6.4695 6.4602 6.5395 6.5559 6.5818 6.6133 6.6145 6.6399 0.6245 0.8166 0.0266 1.2288 0.4030 0.3863 0.6894 1.6394 4.8001 0.0455 1.5301 0.0201 0.1307 0.5952 0.1772 0.4552 0.8181 4.1108 2.2665 1.5847 3.4849 3.1668 3.6631 4.3070 2.1438 0.6971 2.2173 2.5266 3.4220 0.3353 5.9527 0.3761 4.6570 4.5567 11.5778 1.1799 1.6970 0.9014 4.1066 3.0291 1.2129 1.5968 2.5672 11.0485 32.0482 17.7320 6.0702 41.7518 13.2962 24.7319 36.1173 23.0519 26.2304 11.1068 18.6165 7.2026 6.8385 2.8546 47.1129 8.9328 0.1126 7.1406 0.0429 2.8170 0.0651 0.2174 25.6156 2.3867 0.5214 13.1682 36.8059 4.4652 2.1252 247.5301 5.3434 16.4326 174.1999 39.8188 94.6887 2.3496 4.9714 52.0711 31.0370 5.4907 16.5225 76.7163 399.6610 1.0207 37.8284 8.3646 1.9684 8.9823 1.7293 9.1924 52.2037 0.2590 12.0399 9.8899 56.8038 78.8883 44.5284 0.4001 1.2687 10.8354 7.0539 7.2783 8.7116 6.1851 164.5426 22.7173 31.4987 4.3578 119.7886 17.6501 23.9922 20.5837 181.7294 3.1952 10.1681 29.5419 64.0106 32.7940 22.2808 4.8090 12.1468 39.4630 28.9161 21.0089 25.8422 1.7659 0.9550 2.1504 8.4484 6.8495 6.9456 16.9373 1.7747 5.8458 0.9450 5.1372 1.7044 -0.00 -0.00 -0.02 0.02 -0.12 0.05 0.07 -0.03 -0.10 -0.01 -0.03 -0.17 -0.04 0.04 0.09 -0.01 0.02 0.03 -0.01 0.02 0.03 -0.05 -0.02 0.16 -0.07 0.12 0.11 -0.01 0.09 -0.02 0.01 -0.04 0.03 0.01 -0.05 0.02 0.00 -0.04 -0.04 -0.00 -0.02 0.02 -0.00 -0.04 -0.12 0.04 -0.03 -0.08 -0.06 0.02 0.17 0.02 -0.01 -0.01 -0.07 0.03 0.23 -0.03 0.02 0.14 0.05 -0.01 -0.09 0.07 -0.02 -0.10 0.02 0.02 -0.09 0.04 0.00 -0.09 -0.01 0.05 -0.08 0.00 0.04 -0.08 -0.01 0.06 -0.00 -0.06 -0.01 0.19 -0.03 -0.08 0.14 -0.06 -0.01 0.20 -0.08 0.12 0.15 -0.09 0.13 0.14 -0.07 0.16 0.07 0.01 0.07 -0.07 -0.03 0.14 -0.02 -0.03 0.10 0.00 0.01 -0.09 0.06 0.03 -0.05 -0.03 -0.00 -0.03 0.05 0.01 -0.10 -0.02 0.08 -0.05 -0.20 -0.09 0.03 0.23 -0.10 0.06 0.34 -0.03 0.04 0.18 0.10 -0.05 -0.10 0.01 0.03 -0.08 0.05 -0.01 -0.10 -0.04 0.07 -0.08 -0.02 0.06 -0.08 -0.00 -0.03 0.05 0.08 -0.08 0.06 0.09 -0.01 -0.11 -0.04 0.01 0.18 -0.06 0.01 0.03 -0.01 -0.00 -0.08 -0.03 -0.00 -0.01 -0.02 -0.03 0.11 -0.16 0.08 0.03 -0.06 0.05 -0.18 0.08 -0.07 -0.10 0.02 -0.04 0.04 -0.01 0.01 0.06 0.01 0.00 0.01 -0.03 0.01 0.13 0.03 -0.00 -0.01 0.02 0.01 -0.03 0.06 0.00 -0.08 0.05 0.01 -0.09 0.07 0.01 -0.12 0.03 0.00 -0.04 -0.07 0.01 -0.02 0.09 0.01 0.00 -0.11 0.02 0.04 0.04 0.02 0.07 -0.06 0.02 0.09 -0.08 0.04 -0.03 -0.05 -0.02 0.19 0.06 -0.07 0.12 -0.02 -0.02 0.10 -0.19 0.09 0.12 -0.17 0.09 0.02 -0.20 0.11 -0.03 -0.02 0.03 -0.25 -0.12 0.10 -0.17 -0.06 0.05 -0.20 0.11 -0.12 -0.03 0.13 -0.08 -0.17 0.07 -0.05 -0.12 -0.01 0.05 0.05 0.03 -0.00 0.01 0.00 0.01 -0.01 0.05 0.01 -0.13 0.09 0.01 -0.18 -0.11 0.01 -0.06 0.16 0.01 -0.01 -0.19 0.02 0.06 0.08 0.02 0.11 -0.10 0.03 0.14 0.01 -0.06 0.02 -0.02 -0.02 0.01 0.10 -0.00 -0.05 -0.06 -0.03 -0.01 -0.09 -0.03 -0.06 -0.03 0.07 0.02 0.01 -0.05 0.03 -0.17 -0.02 -0.14 -0.10 -0.11 -0.09 0.02 0.10 0.07 -0.06 0.19 0.02 0.00 -0.05 0.02 -0.00 -0.04 0.01 0.02 -0.01 -0.00 -0.03 -0.03 -0.00 0.05 -0.02 -0.03 -0.00 0.01 0.01 0.07 0.00 -0.03 0.01 0.04 0.01 0.05 0.03 -0.01 0.07 -0.00 -0.01 0.08 -0.06 -0.01 0.04 0.07 0.04 0.06 -0.06 0.03 0.01 0.07 0.08 0.02 0.01 0.08 0.06 -0.11 0.06 -0.19 -0.10 -0.18 -0.18 0.03 -0.12 -0.23 0.03 -0.17 -0.12 -0.20 -0.13 -0.16 -0.06 -0.13 -0.03 -0.13 -0.03 0.08 0.15 0.14 0.04 0.01 0.08 -0.03 0.16 0.04 -0.09 0.18 -0.02 0.00 0.24 0.09 -0.11 0.26 -0.02 -0.01 -0.05 0.01 0.06 -0.04 -0.05 -0.03 0.02 0.03 0.00 0.06 0.02 0.06 0.05 -0.01 0.11 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AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;4;1;2;3;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0359,2.2263,.2468;1.0042,1.2249,-1.4981;-2.3487,-2.3551,.5375;-2.1131,4.7914,-.33;2.9142,.1666,.7848;3.622,1.3783,.233;2.1377,1.4967,.6182;2.5897,-1.0125,-.117;3.1496,-.2836,2.2192;4.5887,2.1611,1.1114;4.0449,1.422,-1.2272;1.0414,1.6168,-.3542;-1.2432,2.3312,-.5383;-2.2585,1.2831,-.1017;-1.7231,3.7105,-.4095;-1.8144,-.0394,-.0041;-3.5887,1.5991,.162;-2.7111,-1.0395,.3574;-4.4768,.5828,.5222;-4.0485,-.7337,.6202;-1.2056,-2.8773,-.0433;-.9262,-2.7217,-1.4007;-.3827,-3.6509,.7709;.1985,-3.343,-1.938;.7321,-4.2788,.2185;1.0287,-4.1243,-1.1346;1.9323,2.0234,1.542;1.7457,-1.5773,.2873;2.3358,-.7289,-1.1342;3.448,-1.6909,-.153;2.2964,-.8726,2.568;4.0384,-.9211,2.2725;3.2869,.543,2.9158;4.6953,3.1809,.7305;4.2691,2.2304,2.1508;5.5784,1.693,1.0932;3.3361,.947,-1.8987;4.158,2.4609,-1.5509;5.0174,.9314,-1.3375;-.979,2.1622,-1.5876;-.7833,-.2884,-.2101;-3.9347,2.623,.0947;-5.5121,.8255,.7312;-4.7223,-1.5326,.9036;-1.5795,-2.1208,-2.0207;-.6332,-3.756,1.8194;.4216,-3.2183,-2.9913;1.3725,-4.883,.8509;1.9012,-4.6057,-1.5601; Gaussian 16 22-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(C22H23NO3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 326.24029999999976 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;4;1;2;3;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0359,2.2263,.2468;1.0042,1.2249,-1.4981;-2.3487,-2.3551,.5375;-2.1131,4.7914,-.33;2.9142,.1666,.7848;3.622,1.3783,.233;2.1377,1.4967,.6182;2.5897,-1.0125,-.117;3.1496,-.2836,2.2192;4.5887,2.1611,1.1114;4.0449,1.422,-1.2272;1.0414,1.6168,-.3542;-1.2432,2.3312,-.5383;-2.2585,1.2831,-.1017;-1.7231,3.7105,-.4095;-1.8144,-.0394,-.0041;-3.5887,1.5991,.162;-2.7111,-1.0395,.3574;-4.4768,.5828,.5222;-4.0485,-.7337,.6202;-1.2056,-2.8773,-.0433;-.9262,-2.7217,-1.4007;-.3827,-3.6509,.7709;.1985,-3.343,-1.938;.7321,-4.2788,.2185;1.0287,-4.1243,-1.1346;1.9323,2.0234,1.542;1.7457,-1.5773,.2873;2.3358,-.7289,-1.1342;3.448,-1.6909,-.153;2.2964,-.8726,2.568;4.0384,-.9211,2.2725;3.2869,.543,2.9158;4.6953,3.1809,.7305;4.2691,2.2304,2.1508;5.5784,1.693,1.0932;3.3361,.947,-1.8987;4.158,2.4609,-1.5509;5.0174,.9314,-1.3375;-.979,2.1622,-1.5876;-.7833,-.2884,-.2101;-3.9347,2.623,.0947;-5.5121,.8255,.7312;-4.7223,-1.5326,.9036;-1.5795,-2.1208,-2.0207;-.6332,-3.756,1.8194;.4216,-3.2183,-2.9913;1.3725,-4.883,.8509;1.9012,-4.6057,-1.5601; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Fenpropathrin CONF22 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 736 A 710 A 710 1120 736 93 93 2310.6413850036 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 -0.0561313282 0.000000 2.264779 0.000000 5.140412 5.310569 0.000000 3.350685 4.878746 7.202884 0.000000 3.638005 3.159109 5.841112 6.921388 0.000000 3.754930 3.142190 7.048454 6.697601 1.507876 0.000000 2.322665 2.416109 5.913693 5.461068 1.549208 1.538021 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3.698649 2.096092 3.165212 4.933891 4.624021 4.831634 3.708095 4.349263 3.812577 0.000000 4.568939 3.387799 8.360231 6.800606 3.502407 2.154507 3.117089 4.071946 4.771063 2.713485 1.094072 3.443541 5.496847 6.682783 6.119805 6.656917 7.980546 7.942252 9.076658 9.070072 7.716100 7.261666 7.960141 7.036635 7.764823 7.302833 3.835523 5.050336 3.697188 4.438011 5.616386 5.105936 4.938509 2.451844 3.710559 3.098137 1.757414 0.000000 5.451812 4.027136 8.281101 8.170594 3.084257 2.147862 3.526595 3.341011 4.197018 2.773544 1.094849 4.152767 6.464783 7.388515 7.349796 7.028139 8.761289 8.153939 9.680939 9.423157 7.409941 6.976821 7.389471 6.469463 6.923285 6.442911 4.359085 4.431460 3.160547 3.277559 5.090309 4.173952 4.608244 3.072497 3.796783 2.608233 1.772613 1.767375 0.000000 2.063624 2.195375 5.176753 3.127377 4.976760 5.009853 3.875880 4.997692 6.125301 6.187404 5.090858 2.429109 1.095148 2.148959 2.083017 2.837709 3.192037 4.127305 4.379599 4.762639 5.275702 4.887778 6.301661 5.640662 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8.687750 5.795639 7.357473 7.300859 4.346522 2.696298 5.703039 5.631953 4.332934 0.000000 6.214333 6.204470 2.559030 8.936880 5.388926 6.854454 6.059021 4.654326 5.150447 7.923452 7.614261 6.032879 6.556242 5.632423 7.867931 4.305056 6.337090 3.719385 5.939787 4.715576 2.137605 3.394722 1.083073 3.870337 2.167919 3.409298 6.329230 3.571092 5.167369 4.981059 4.178095 5.483210 5.920271 8.814678 7.744621 8.294679 7.190044 8.541907 7.991636 6.837554 4.020580 7.386842 6.780712 4.743726 4.279689 0.000000 6.351272 4.723467 4.568549 8.812668 5.650663 6.462811 6.181070 4.222255 6.573035 7.945750 6.145948 5.542297 6.291702 5.982883 7.698988 4.901930 7.016624 5.076853 7.126528 6.260850 3.384455 2.143203 3.871441 1.083910 3.394708 2.153338 7.092815 3.898084 3.648303 4.421392 6.318470 6.787207 7.566423 8.547878 8.422221 8.209555 5.199832 6.949093 6.409154 5.734301 4.215621 7.913346 8.088170 6.668660 2.480146 4.954182 0.000000 7.272600 6.554332 4.509509 10.350732 5.280049 6.681691 6.429644 4.171156 5.117115 7.747918 7.156287 6.618861 7.798456 7.218853 9.220609 5.860733 8.191792 5.629480 8.012322 6.830618 3.386617 3.876207 2.145952 3.395239 1.084020 2.153125 6.963338 3.374038 4.703724 3.937626 4.459207 4.982392 6.113009 8.722449 7.789740 7.809667 6.738281 8.213440 7.202855 7.817334 5.184903 9.223743 8.944229 6.955177 4.958912 2.496154 4.293946 0.000000 7.327614 5.899518 5.246566 10.292417 5.412909 6.479554 6.483900 3.932845 5.875617 7.755570 6.406194 6.396368 7.684520 7.355798 9.144369 6.089226 8.461933 6.137377 8.481491 7.426001 3.865264 3.401372 3.400181 2.153256 2.153414 1.083517 7.319040 3.550774 3.924279 3.587330 5.579702 5.729984 6.961484 8.583991 8.130839 7.761137 5.745124 7.418291 6.357683 7.355360 5.260072 9.436623 9.471307 7.706121 4.301490 4.308790 2.482452 2.483801 0.000000 C22H23NO3 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 0 326.24029999999976 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;4;1;2;3;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3962,-2.2148,-.1845;1.119,-.9563,1.5542;-2.8773,1.7143,-.7041;-1.0693,-5.1668,.4201;2.824,.4438,-.7069;3.7659,-.5606,-.0922;2.3616,-1.0226,-.5168;2.2091,1.5431,.1431;3.0045,.8959,-2.1486;4.9157,-1.128,-.9135;4.1337,-.4673,1.3806;1.2855,-1.361,.4264;-.7845,-2.5687,.5677;-1.9931,-1.79,.0647;-.9361,-4.0239,.4732;-1.8552,-.4046,-.066;-3.2073,-2.4061,-.227;-2.9402,.3563,-.4888;-4.2877,-1.6276,-.6488;-4.1637,-.2516,-.7802;-1.9034,2.4974,-.1083;-1.6463,2.4465,1.2613;-1.2466,3.4146,-.9245;-.7111,3.3208,1.8095;-.3231,4.2935,-.3617;-.0492,4.2474,1.0042;2.3142,-1.6072,-1.4272;1.275,1.8908,-.3056;1.9885,1.2374,1.1616;2.8906,2.3989,.1806;2.0539,1.2668,-2.5429;3.7281,1.7164,-2.1978;3.3499,.1031,-2.8114;5.2353,-2.0864,-.4941;4.6584,-1.2964,-1.9589;5.7731,-.4477,-.8825;3.3119,-.1469,2.0137;4.4661,-1.4444,1.7437;4.9659,.2336,1.5023;-.6039,-2.3155,1.6178;-.915,.077,.1615;-3.3158,-3.4795,-.1341;-5.2333,-2.1041,-.8797;-4.9893,.366,-1.1112;-2.1697,1.7305,1.8824;-1.4756,3.4314,-1.9829;-.5045,3.2789,2.8727;.1875,5.0094,-.9957;.6761,4.9254,1.4382; 0.2174751 0.1925658 0.1170483 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= 710 RedAO= T EigKep= 1.21D-06 NBF= 710 NBsUse= 707 1.00D-06 EigRej= 6.95D-07 NBFU= 707 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= 734 734 734 734 734 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1132.93463949766 -1132.93463949773 -0.000000000073 -1132.93463950 2 1.128080321039e+03 -7.257466374930e+03 2.685866160718e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323523334 LenY= 11322980902 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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0.36848 0.37544 0.38200 0.38612 0.39101 0.39206 0.39545 0.40092 0.40703 0.41033 0.41257 0.41902 0.42563 0.43043 0.44087 0.44527 0.45442 0.46220 0.46913 0.47885 0.48307 0.48987 0.50387 0.50857 0.51863 0.52284 0.52809 0.52959 0.53131 0.54180 0.55055 0.55178 0.55631 0.56273 0.56385 0.56551 0.57032 0.57052 0.58098 0.58193 0.58707 0.59360 0.60060 0.60279 0.61081 0.61416 0.61562 0.62069 0.62733 0.62857 0.63616 0.63739 0.64202 0.65058 0.65180 0.65501 0.65660 0.66090 0.66463 0.66676 0.67040 0.67379 0.67744 0.68181 0.68682 0.68964 0.69061 0.69429 0.69769 0.70043 0.70443 0.70843 0.71127 0.71656 0.72019 0.72288 0.72694 0.73456 0.73865 0.74072 0.74211 0.75010 0.75485 0.75964 0.76169 0.76762 0.77349 0.77920 0.78102 0.78575 0.78642 0.79575 0.80065 0.81142 0.81353 0.82110 0.82848 0.82912 0.83519 0.84201 0.84466 0.85319 0.85493 0.86399 0.86996 0.87739 0.87874 0.89073 0.89311 0.90290 0.90992 0.92386 0.93051 0.93702 0.94037 0.94426 0.95083 0.95534 0.96640 0.97599 0.98327 0.98818 1.00323 1.00790 1.01783 1.01826 1.02834 1.03282 1.04055 1.04440 1.04828 1.05650 1.05949 1.06940 1.07805 1.08403 1.08910 1.10125 1.10297 1.11180 1.11801 1.12228 1.13193 1.14222 1.15333 1.15742 1.16809 1.17704 1.17830 1.18926 1.21052 1.22997 1.25392 1.26035 1.28978 1.29134 1.30179 1.30653 1.31939 1.32415 1.32960 1.34198 1.34886 1.35754 1.36976 1.38193 1.38471 1.40017 1.41457 1.43725 1.44322 1.45397 1.46506 1.46894 1.47212 1.47898 1.48325 1.49116 1.49455 1.49997 1.50684 1.51011 1.51475 1.52303 1.52621 1.53712 1.53901 1.54512 1.55307 1.55586 1.55871 1.56411 1.56902 1.57357 1.57822 1.58665 1.59253 1.60126 1.60182 1.61176 1.61538 1.62967 1.63838 1.64577 1.64823 1.65241 1.65617 1.65841 1.66432 1.66964 1.68054 1.68283 1.69307 1.69902 1.70652 1.71423 1.72007 1.72219 1.72505 1.73556 1.73677 1.73970 1.74736 1.75606 1.76296 1.77232 1.77944 1.78241 1.78868 1.80534 1.81175 1.81963 1.82858 1.83122 1.84897 1.85590 1.86628 1.87657 1.88572 1.89444 1.90322 1.90731 1.90952 1.91213 1.92369 1.92710 1.93491 1.93718 1.94764 1.95418 1.95924 1.96091 1.96858 1.97271 1.97962 1.98906 1.99430 2.00324 2.01161 2.02231 2.02599 2.03038 2.04149 2.04246 2.05896 2.06453 2.06685 2.08100 2.08670 2.09290 2.09866 2.10771 2.11221 2.13818 2.14842 2.15640 2.16629 2.17132 2.17503 2.19323 2.20207 2.22392 2.23576 2.24747 2.26997 2.27869 2.28870 2.33153 2.34256 2.34642 2.35679 2.39979 2.40336 2.40397 2.40890 2.41671 2.42239 2.42801 2.45178 2.45943 2.47385 2.47995 2.48298 2.49263 2.49760 2.50242 2.51323 2.51959 2.53173 2.54302 2.55343 2.55480 2.58216 2.60058 2.60823 2.61049 2.61957 2.62450 2.62727 2.63811 2.64402 2.65721 2.66388 2.66781 2.67857 2.68237 2.69843 2.70661 2.71225 2.71434 2.71965 2.72485 2.73746 2.74306 2.75067 2.75753 2.76075 2.76433 2.76746 2.78476 2.78661 2.78937 2.79671 2.80710 2.80944 2.81621 2.82301 2.83284 2.83796 2.84321 2.85424 2.85868 2.86422 2.87342 2.88629 2.89185 2.89942 2.90578 2.90968 2.92231 2.93092 2.93691 2.94235 2.94440 2.96144 2.97193 2.98555 2.99720 3.01807 3.04742 3.05720 3.06978 3.07583 3.08121 3.09366 3.10231 3.11677 3.12846 3.13713 3.13963 3.15607 3.16381 3.17497 3.18035 3.19623 3.21523 3.23869 3.24575 3.28207 3.31427 3.32796 3.34120 3.36607 3.38009 3.38155 3.39517 3.41994 3.45621 3.50494 3.51856 3.53099 3.54997 3.58704 3.60849 3.61593 3.64349 3.66790 3.67725 3.70572 3.71246 3.72186 3.77557 3.78588 3.79968 3.82363 3.83987 3.85591 3.85976 3.87677 3.88317 3.98079 3.99789 4.02068 4.02698 4.03149 4.03443 4.06668 4.10387 4.14037 4.14742 4.15858 4.17899 4.18962 4.25992 4.26587 4.32307 4.33062 4.58107 4.58564 4.61174 4.83120 4.85372 5.12299 5.12729 5.15288 5.31598 5.39987 5.43089 5.65248 5.89898 5.91443 23.58676 23.62579 23.76393 23.78722 23.80519 23.86780 23.93454 23.94333 23.94473 23.95536 23.96748 23.97621 23.98680 23.99466 24.01731 24.06457 24.06856 24.08533 24.09328 24.18088 24.18534 24.36184 35.88835 49.92156 49.97717 50.03414 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 N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 0.254336 -0.176965 0.005244 -0.228360 0.641343 0.131973 0.034410 -1.038697 -0.203035 -0.393098 -0.514408 -0.884942 0.617492 0.655687 -0.571614 0.637125 -0.341867 -0.662293 -0.302483 -0.480161 -0.324626 -0.052689 -0.064200 -0.020517 -0.007758 -0.146083 0.170752 0.166683 0.152087 0.148004 0.152427 0.149649 0.133150 0.149747 0.127541 0.149278 0.154873 0.142294 0.142423 0.247174 0.185084 0.149031 0.135222 0.132882 0.138722 0.130411 0.129870 0.127636 0.121245 -0.00000 1.7753 4.3593 -0.7675 4.7691 -141.9741 -176.6049 -153.6447 3.0735 -2.3227 0.9756 15.4338 -19.1970 3.7632 3.0735 -2.3227 0.9756 0.3938 179.2677 4.1965 50.3924 -29.8010 -17.6189 4.0134 13.9349 -9.5208 0.8310 -6197.7502 -6523.3674 -1058.6506 82.5836 84.8381 -57.3059 12.6714 -16.7165 6.8938 -2026.0499 -1286.5149 -1064.0469 19.1650 41.8238 -20.4618 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA APULGAR 2024-10-22T00:00:00.000 0 Wavefunction Fenpropathrin CONF22 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1132.9346395 RMSD=6.996e-09 Dipole=1.0593802,-1.5230609,0.2802008 Quadrupole=11.0647843,-14.0235454,2.9587611,3.5315003,1.8877027,0.6106245 PG=C01 [X(C22H23N1O3)] 0 -0.0358510339 2.2263421027 0.2467655226 0 1.0042129872 1.2248775152 -1.4981016143 0 -2.3487029199 -2.3551468744 0.5374636838 0 -2.1130559263 4.7914293986 -0.329982381 0 2.9142164707 0.166572602 0.7848457195 0 3.6220285856 1.3782696263 0.2330461107 0 2.1377385749 1.4967464898 0.6182129846 0 2.5896669625 -1.0125373543 -0.117038904 0 3.1496204482 -0.2835521121 2.2192443539 0 4.5887459958 2.1610729517 1.111356728 0 4.0448683506 1.4219869502 -1.2272235623 0 1.0413864672 1.6168324861 -0.3542220983 0 -1.2431984586 2.3311817341 -0.5383339848 0 -2.2585251532 1.2830533941 -0.1017368676 0 -1.7231090362 3.710527149 -0.4094848692 0 -1.814442726 -0.0393713499 -0.0040891765 0 -3.5887377412 1.5990644142 0.1619822889 0 -2.7110538612 -1.0395435824 0.3574349434 0 -4.4768174037 0.5827863412 0.5222082429 0 -4.0484888155 -0.7336612153 0.6202450176 0 -1.2056109073 -2.877300877 -0.0433255037 0 -0.9262193104 -2.7216895889 -1.4006564687 0 -0.3826940722 -3.6509310481 0.7708977612 0 0.1984577167 -3.3430422561 -1.9379507456 0 0.7320664989 -4.278819558 0.218537976 0 1.028736432 -4.1243128332 -1.1345693027 0 1.9322855132 2.0233580568 1.5419786668 0 1.7456775904 -1.5773296774 0.2872689626 0 2.3357932152 -0.728895424 -1.1342413633 0 3.4480450681 -1.6908827692 -0.1529589267 0 2.2964098709 -0.8726461676 2.5680132265 0 4.0384090083 -0.9210764464 2.2724880773 0 3.2868628168 0.5429567905 2.9157952629 0 4.6953097875 3.1808965739 0.7304542548 0 4.2691245047 2.2304128029 2.1508339467 0 5.578369463 1.6929922705 1.0932220553 0 3.3360705408 0.9470241847 -1.8986616359 0 4.1580256841 2.4609428682 -1.5508899581 0 5.0174278648 0.9314042235 -1.3374583685 0 -0.9789749774 2.1622268066 -1.5876144709 0 -0.7833074824 -0.288407696 -0.2100515195 0 -3.9346898026 2.6229685103 0.0946863304 0 -5.5121297287 0.8254871332 0.7312330402 0 -4.7222875396 -1.5326004302 0.9035781882 0 -1.5795388251 -2.1207625288 -2.0207183452 0 -0.6331684453 -3.7559723686 1.8193615744 0 0.4215781167 -3.2183265557 -2.991289951 0 1.3725313405 -4.8829579259 0.850930834 0 1.9012078296 -4.6057208721 -1.5600668915 Gaussian 16 22-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(C22H23NO3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 326.24029999999976 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;4;1;2;3;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0359,2.2263,.2468;1.0042,1.2249,-1.4981;-2.3487,-2.3551,.5375;-2.1131,4.7914,-.33;2.9142,.1666,.7848;3.622,1.3783,.233;2.1377,1.4967,.6182;2.5897,-1.0125,-.117;3.1496,-.2836,2.2192;4.5887,2.1611,1.1114;4.0449,1.422,-1.2272;1.0414,1.6168,-.3542;-1.2432,2.3312,-.5383;-2.2585,1.2831,-.1017;-1.7231,3.7105,-.4095;-1.8144,-.0394,-.0041;-3.5887,1.5991,.162;-2.7111,-1.0395,.3574;-4.4768,.5828,.5222;-4.0485,-.7337,.6202;-1.2056,-2.8773,-.0433;-.9262,-2.7217,-1.4007;-.3827,-3.6509,.7709;.1985,-3.343,-1.938;.7321,-4.2788,.2185;1.0287,-4.1243,-1.1346;1.9323,2.0234,1.542;1.7457,-1.5773,.2873;2.3358,-.7289,-1.1342;3.448,-1.6909,-.153;2.2964,-.8726,2.568;4.0384,-.9211,2.2725;3.2869,.543,2.9158;4.6953,3.1809,.7305;4.2691,2.2304,2.1508;5.5784,1.693,1.0932;3.3361,.947,-1.8987;4.158,2.4609,-1.5509;5.0174,.9314,-1.3375;-.979,2.1622,-1.5876;-.7833,-.2884,-.2101;-3.9347,2.623,.0947;-5.5121,.8255,.7312;-4.7223,-1.5326,.9036;-1.5795,-2.1208,-2.0207;-.6332,-3.756,1.8194;.4216,-3.2183,-2.9913;1.3725,-4.883,.8509;1.9012,-4.6057,-1.5601; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Fenpropathrin CONF22 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 736 A 710 A 710 1120 736 93 93 2310.6413850036 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 -0.0561313282 0.000000 2.264779 0.000000 5.140412 5.310569 0.000000 3.350685 4.878746 7.202884 0.000000 3.638005 3.159109 5.841112 6.921388 0.000000 3.754930 3.142190 7.048454 6.697601 1.507876 0.000000 2.322665 2.416109 5.913693 5.461068 1.549208 1.538021 0.000000 4.185217 3.070346 5.159309 7.473084 1.519549 2.627601 2.653552 0.000000 4.509708 4.549373 6.111583 7.742723 1.521685 2.632452 2.599359 2.510615 0.000000 4.705175 4.531513 8.297819 7.342369 2.624631 1.522745 2.586882 3.946780 3.045437 0.000000 4.412698 3.059054 7.632733 7.076596 2.627330 1.520885 2.654876 3.045822 3.948224 2.512172 0.000000 1.375910 1.209740 5.297587 4.475395 2.628350 2.657350 1.470387 3.060558 3.831298 3.876581 3.133847 0.000000 1.443974 2.682521 4.933676 2.617801 4.870363 5.017320 3.669417 5.103803 5.808436 6.063167 5.409700 2.400733 0.000000 2.439575 3.549462 3.695025 3.518801 5.365614 5.890845 4.459947 5.364228 6.090094 7.009111 6.404592 3.326345 1.523180 0.000000 2.341006 3.847314 6.170938 1.151837 5.957418 5.867092 4.567618 6.402570 6.826886 6.674824 6.259048 3.468292 1.466121 2.504797 0.000000 2.891327 3.431504 2.437525 4.850981 4.798442 5.623269 4.285634 4.511762 5.444700 6.861997 6.161425 3.319844 2.496249 1.398410 3.772854 0.000000 3.608832 4.898070 4.161065 3.551177 6.687930 7.214496 5.745533 6.713494 7.292602 8.251570 7.761005 4.658845 2.554994 1.392435 2.874964 2.420780 0.000000 4.223147 4.730098 1.376416 5.901728 5.768974 6.780061 5.478281 5.321982 6.195592 8.006211 7.362931 4.652268 3.784018 2.410410 4.911962 1.391027 2.787612 0.000000 4.743345 5.876702 3.627748 4.901660 7.407401 8.142955 6.678090 7.272475 7.860854 9.220766 8.739788 5.682249 3.825954 2.408423 4.270097 2.784297 1.396878 2.403544 0.000000 5.000237 5.818338 2.350604 5.930890 7.022591 7.965363 6.576027 6.684794 7.387298 9.122637 8.576852 5.690451 4.313377 2.791481 5.120405 2.421321 2.421360 1.396913 1.387844 0.000000 5.244012 4.881348 1.384421 7.727552 5.188835 6.441457 5.545080 4.229292 5.551108 7.764861 6.888615 5.034172 5.232087 4.291921 6.618259 2.902768 5.075361 2.409215 4.795083 3.621805 0.000000 5.290536 4.394480 2.431897 7.681268 5.278961 6.337603 5.590964 4.114648 5.971655 7.782443 6.473936 4.877425 5.135717 4.415903 6.556742 3.151852 5.310345 3.017637 5.217635 4.217211 1.394497 0.000000 5.910783 5.553862 2.366165 8.687896 5.044120 6.451352 5.733627 4.072405 5.090599 7.655751 7.023553 5.571645 6.183868 5.350181 7.575030 3.961549 6.181581 3.523004 5.894748 4.687346 1.392356 2.423749 0.000000 5.987147 4.659249 3.686684 8.608036 5.206377 6.222929 5.806749 3.803269 5.945764 7.672561 6.164861 5.274380 6.019478 5.550604 7.468699 4.325024 6.570920 4.363503 6.581999 5.602659 2.403732 1.392718 2.787542 0.000000 6.550391 5.771620 3.646007 9.521818 4.984375 6.352539 5.957585 3.772518 5.080311 7.559320 6.750117 5.931479 6.940219 6.323025 8.381644 4.950474 7.295346 4.729406 7.131613 5.965168 2.405706 2.792196 1.393570 2.410573 0.000000 6.585761 5.361585 4.163261 9.487290 5.064670 6.234898 5.991531 3.626985 5.522468 7.564650 6.314038 5.793950 6.869541 6.411898 8.335653 5.103763 7.467206 5.072269 7.430533 6.352488 2.781755 2.420745 2.418064 1.394693 1.393838 0.000000 2.364813 3.277343 6.205418 5.247022 2.232732 2.232639 1.082993 3.521527 2.694889 2.694658 3.534563 2.134137 3.808695 4.562099 4.473998 4.547873 5.706673 5.687276 6.647690 6.649843 6.031255 6.272609 6.176670 6.626788 6.550532 6.765661 0.000000 4.200405 3.404362 4.175111 7.472076 2.157374 3.501314 3.116598 1.093057 2.716145 4.768418 4.071347 3.333198 4.989134 4.936269 6.362340 3.889044 6.209764 4.489609 6.590959 5.864726 3.241808 3.361203 3.010596 3.234692 2.886205 3.003790 3.817600 0.000000 4.033027 2.392223 5.232953 7.135340 2.195298 2.822060 2.839684 1.086096 3.479441 4.297723 2.748796 2.790405 4.746405 5.120719 6.058748 4.356277 6.496127 5.271837 7.132741 6.620974 4.283373 3.831831 4.422445 3.471011 4.123580 3.638304 3.860035 1.757489 0.000000 5.257562 4.035267 5.875391 8.542690 2.148160 3.098220 3.531655 1.094649 2.774344 4.211562 3.346670 4.095545 6.191388 6.435205 7.482103 5.517557 7.774269 6.214438 8.272174 7.596851 4.803761 4.664065 4.401121 4.059020 3.769876 3.569061 4.354989 1.762030 1.767891 0.000000 4.520106 4.754226 5.281857 7.741028 2.154379 3.503706 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8.425185 8.512440 8.360852 8.462666 8.383803 3.103670 5.615822 4.932634 5.105911 5.055942 4.431204 3.703804 0.000000 4.707261 4.998548 8.211331 7.310642 2.821549 2.196085 2.725802 4.298901 2.752815 1.089715 3.480677 4.131595 6.134124 6.970063 6.682278 6.841448 8.130199 7.914025 9.047574 8.961648 7.802295 8.007996 7.624555 8.021963 7.656021 7.853440 2.423715 4.933514 4.825660 4.621492 3.700624 3.162264 2.097024 1.761401 0.000000 5.702668 5.277973 8.918227 8.413314 3.085898 2.160144 3.478805 4.209153 3.327683 1.094889 2.794555 4.762889 7.042943 7.938066 7.722704 7.671952 9.214764 8.759148 10.132393 9.939253 8.258433 8.247334 8.012221 7.968256 7.740430 7.713835 3.688421 5.102362 4.619679 4.188300 4.419137 3.255073 3.145689 1.767839 1.766773 0.000000 4.196352 2.382270 7.011112 6.850780 2.826354 2.193609 2.841276 2.751578 4.301887 3.478983 1.085732 2.845964 4.973539 5.885691 5.953981 5.575856 7.254266 6.753084 8.187460 7.981310 6.220499 5.645758 6.488216 5.315151 6.210702 5.623708 3.868735 3.698649 2.096092 3.165212 4.933891 4.624021 4.831634 3.708095 4.349263 3.812577 0.000000 4.568939 3.387799 8.360231 6.800606 3.502407 2.154507 3.117089 4.071946 4.771063 2.713485 1.094072 3.443541 5.496847 6.682783 6.119805 6.656917 7.980546 7.942252 9.076658 9.070072 7.716100 7.261666 7.960141 7.036635 7.764823 7.302833 3.835523 5.050336 3.697188 4.438011 5.616386 5.105936 4.938509 2.451844 3.710559 3.098137 1.757414 0.000000 5.451812 4.027136 8.281101 8.170594 3.084257 2.147862 3.526595 3.341011 4.197018 2.773544 1.094849 4.152767 6.464783 7.388515 7.349796 7.028139 8.761289 8.153939 9.680939 9.423157 7.409941 6.976821 7.389471 6.469463 6.923285 6.442911 4.359085 4.431460 3.160547 3.277559 5.090309 4.173952 4.608244 3.072497 3.796783 2.608233 1.772613 1.767375 0.000000 2.063624 2.195375 5.176753 3.127377 4.976760 5.009853 3.875880 4.997692 6.125301 6.187404 5.090858 2.429109 1.095148 2.148959 2.083017 2.837709 3.192037 4.127305 4.379599 4.762639 5.275702 4.887778 6.301661 5.640662 6.904848 6.614887 4.276573 4.992314 4.421744 6.041788 6.099823 7.041398 6.410936 6.213585 6.443849 7.099706 4.493672 5.145810 6.126528 0.000000 2.662957 2.672889 2.698268 5.252367 3.855971 4.730870 3.522117 3.451083 4.622707 6.050209 5.222200 2.642013 2.679835 2.158122 4.112722 1.080592 3.401676 2.145333 3.864867 3.398390 2.628404 2.712715 3.525523 3.644213 4.289922 4.341936 3.973451 2.881738 3.282826 4.458087 4.188513 5.460057 5.198882 6.552547 6.119257 6.789359 4.620278 5.811502 6.033864 2.818080 0.000000 3.921911 5.374420 5.243380 2.863724 7.308743 7.659792 6.198132 7.471878 7.946638 8.596274 8.176989 5.096584 2.780284 2.154874 2.515564 3.404887 1.082862 3.870441 2.153839 3.399430 6.141651 6.312869 7.241253 7.537095 8.332385 8.465960 6.072527 7.067260 7.215554 8.554263 7.560640 8.992963 8.027199 8.671354 8.466665 9.610423 7.723094 8.259916 9.222410 3.432007 4.301184 0.000000 5.673335 6.898708 4.490128 5.329970 8.452240 9.164421 7.680094 8.350869 8.858333 10.195880 9.773821 6.689769 4.701350 3.389565 4.897078 3.868019 2.149862 3.385866 1.083728 2.141380 5.732075 6.177215 6.808157 7.557247 8.081262 8.412174 7.583635 7.658094 8.214986 9.348724 8.199433 9.830501 9.070524 10.475675 9.983087 11.130264 9.231564 10.069494 10.731369 5.264354 4.948590 2.474762 0.000000 6.043487 6.794451 2.538607 6.951483 7.824160 8.862866 7.504554 7.401135 8.078245 10.019069 9.493836 6.687371 5.395552 3.874105 6.181391 3.392514 3.412070 2.141597 2.163460 1.082860 3.882249 4.597126 4.830838 5.963700 6.144996 6.629125 7.572037 6.497416 7.390207 8.239882 7.243480 8.888064 8.514895 10.532719 9.826566 10.795552 8.884718 10.041552 10.293475 5.819809 4.278288 4.306201 2.492816 0.000000 5.140211 4.259367 2.681575 7.135939 5.770349 6.661755 5.819663 4.715340 6.611927 8.135831 6.694376 4.859637 4.704295 3.966040 6.051498 2.907604 4.757959 2.846924 4.708490 3.872267 2.149943 1.082782 3.401025 2.159187 3.874919 3.406255 6.496111 4.084016 4.248878 5.380513 6.134919 7.171625 7.426064 8.663156 8.398895 8.687750 5.795639 7.357473 7.300859 4.346522 2.696298 5.703039 5.631953 4.332934 0.000000 6.214333 6.204470 2.559030 8.936880 5.388926 6.854454 6.059021 4.654326 5.150447 7.923452 7.614261 6.032879 6.556242 5.632423 7.867931 4.305056 6.337090 3.719385 5.939787 4.715576 2.137605 3.394722 1.083073 3.870337 2.167919 3.409298 6.329230 3.571092 5.167369 4.981059 4.178095 5.483210 5.920271 8.814678 7.744621 8.294679 7.190044 8.541907 7.991636 6.837554 4.020580 7.386842 6.780712 4.743726 4.279689 0.000000 6.351272 4.723467 4.568549 8.812668 5.650663 6.462811 6.181070 4.222255 6.573035 7.945750 6.145948 5.542297 6.291702 5.982883 7.698988 4.901930 7.016624 5.076853 7.126528 6.260850 3.384455 2.143203 3.871441 1.083910 3.394708 2.153338 7.092815 3.898084 3.648303 4.421392 6.318470 6.787207 7.566423 8.547878 8.422221 8.209555 5.199832 6.949093 6.409154 5.734301 4.215621 7.913346 8.088170 6.668660 2.480146 4.954182 0.000000 7.272600 6.554332 4.509509 10.350732 5.280049 6.681691 6.429644 4.171156 5.117115 7.747918 7.156287 6.618861 7.798456 7.218853 9.220609 5.860733 8.191792 5.629480 8.012322 6.830618 3.386617 3.876207 2.145952 3.395239 1.084020 2.153125 6.963338 3.374038 4.703724 3.937626 4.459207 4.982392 6.113009 8.722449 7.789740 7.809667 6.738281 8.213440 7.202855 7.817334 5.184903 9.223743 8.944229 6.955177 4.958912 2.496154 4.293946 0.000000 7.327614 5.899518 5.246566 10.292417 5.412909 6.479554 6.483900 3.932845 5.875617 7.755570 6.406194 6.396368 7.684520 7.355798 9.144369 6.089226 8.461933 6.137377 8.481491 7.426001 3.865264 3.401372 3.400181 2.153256 2.153414 1.083517 7.319040 3.550774 3.924279 3.587330 5.579702 5.729984 6.961484 8.583991 8.130839 7.761137 5.745124 7.418291 6.357683 7.355360 5.260072 9.436623 9.471307 7.706121 4.301490 4.308790 2.482452 2.483801 0.000000 C22H23NO3 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 0 326.24029999999976 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;4;1;2;3;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3962,-2.2148,-.1845;1.119,-.9563,1.5542;-2.8773,1.7143,-.7041;-1.0693,-5.1668,.4201;2.824,.4438,-.7069;3.7659,-.5606,-.0922;2.3616,-1.0226,-.5168;2.2091,1.5431,.1431;3.0045,.8959,-2.1486;4.9157,-1.128,-.9135;4.1337,-.4673,1.3806;1.2855,-1.361,.4264;-.7845,-2.5687,.5677;-1.9931,-1.79,.0647;-.9361,-4.0239,.4732;-1.8552,-.4046,-.066;-3.2073,-2.4061,-.227;-2.9402,.3563,-.4888;-4.2877,-1.6276,-.6488;-4.1637,-.2516,-.7802;-1.9034,2.4974,-.1083;-1.6463,2.4465,1.2613;-1.2466,3.4146,-.9245;-.7111,3.3208,1.8095;-.3231,4.2935,-.3617;-.0492,4.2474,1.0042;2.3142,-1.6072,-1.4272;1.275,1.8908,-.3056;1.9885,1.2374,1.1616;2.8906,2.3989,.1806;2.0539,1.2668,-2.5429;3.7281,1.7164,-2.1978;3.3499,.1031,-2.8114;5.2353,-2.0864,-.4941;4.6584,-1.2964,-1.9589;5.7731,-.4477,-.8825;3.3119,-.1469,2.0137;4.4661,-1.4444,1.7437;4.9659,.2336,1.5023;-.6039,-2.3155,1.6178;-.915,.077,.1615;-3.3158,-3.4795,-.1341;-5.2333,-2.1041,-.8797;-4.9893,.366,-1.1112;-2.1697,1.7305,1.8824;-1.4756,3.4314,-1.9829;-.5045,3.2789,2.8727;.1875,5.0094,-.9957;.6761,4.9254,1.4382; 0.2174751 0.1925658 0.1170483 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= 710 RedAO= T EigKep= 1.21D-06 NBF= 710 NBsUse= 707 1.00D-06 EigRej= 6.95D-07 NBFU= 707 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= 734 734 734 734 734 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1132.93463949766 -1132.93463949779 -0.000000000125 -1132.93463950 2 1.128080321039e+03 -7.257466374930e+03 2.685866160718e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323523334 LenY= 11322980902 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.5975 269.67 0.0263 0.000 91 95 0.13788 93 94 0.67657 -1132.76568276 2 Singlet-A 4.9886 248.54 0.0394 0.000 90 95 -0.17193 91 94 -0.10525 91 98 0.11964 92 94 0.10017 93 95 0.29065 93 96 0.56963 3 Singlet-A 5.0542 245.31 0.1549 0.000 93 95 0.61430 93 96 -0.28735 4 Singlet-A 5.2972 234.06 0.0006 0.000 93 97 0.69687 5 Singlet-A 5.4067 229.32 0.0117 0.000 90 94 0.12511 90 95 -0.15327 91 94 -0.15064 92 94 0.58788 93 96 -0.18610 93 98 -0.13293 6 Singlet-A 5.5332 224.07 0.0010 0.000 90 94 0.12830 90 95 -0.16937 91 94 -0.25573 92 95 -0.13063 93 98 0.58352 7 Singlet-A 5.6199 220.62 0.0549 0.000 90 94 0.18179 90 96 0.18752 91 94 0.27593 91 95 0.30096 91 96 -0.13779 92 94 0.12080 92 96 0.37470 93 95 0.10186 93 96 0.10411 8 Singlet-A 5.6676 218.76 0.0134 0.000 87 97 -0.13089 91 94 -0.25121 93 98 -0.15442 93 99 0.54614 93 100 -0.10785 93 101 -0.15979 9 Singlet-A 5.7013 217.47 0.0220 0.000 87 94 0.14018 87 97 0.28537 89 94 0.10164 89 97 0.12151 90 95 -0.10378 91 94 0.23585 91 97 0.11746 92 94 0.10727 92 95 -0.22964 92 96 -0.16892 92 97 0.12524 93 99 0.33510 93 101 -0.10461 10 Singlet-A 5.7465 215.76 0.0211 0.000 87 97 -0.18478 90 94 0.46504 90 95 -0.11381 91 94 0.32195 91 95 -0.16098 91 96 0.11121 92 96 -0.18866 PT29311S 2024-10-22T19:26:08.000 -19.18767 -19.17852 -19.12884 -14.32775 -10.32062 -10.29046 -10.25605 -10.25173 -10.22246 -10.21272 -10.20909 -10.20790 -10.19818 -10.19364 -10.19257 -10.19243 -10.19204 -10.19088 -10.18947 -10.18889 -10.18852 -10.18688 -10.17417 -10.17346 -10.16492 -10.16387 -1.12708 -1.09793 -1.04345 -0.92650 -0.89748 -0.88609 -0.87152 -0.81861 -0.78054 -0.76832 -0.76746 -0.76182 -0.74438 -0.72505 -0.71293 -0.68605 -0.66382 -0.65288 -0.63489 -0.62350 -0.60708 -0.58245 -0.57227 -0.53740 -0.53026 -0.52483 -0.52256 -0.50505 -0.49773 -0.48950 -0.48592 -0.48235 -0.47684 -0.46712 -0.46112 -0.45704 -0.44444 -0.44322 -0.42781 -0.42222 -0.42159 -0.41564 -0.40650 -0.40528 -0.39977 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0.25433 0.25543 0.25979 0.26252 0.26485 0.26671 0.26839 0.27123 0.27373 0.27719 0.27781 0.28003 0.28165 0.28467 0.29043 0.29163 0.29492 0.29667 0.29904 0.30447 0.30607 0.30801 0.31032 0.31588 0.31846 0.32283 0.32485 0.32706 0.32951 0.33224 0.33731 0.34029 0.34742 0.34787 0.35302 0.35611 0.36120 0.36548 0.36848 0.37544 0.38200 0.38612 0.39101 0.39206 0.39545 0.40092 0.40703 0.41033 0.41257 0.41902 0.42563 0.43043 0.44087 0.44527 0.45442 0.46220 0.46913 0.47885 0.48307 0.48987 0.50387 0.50857 0.51863 0.52284 0.52809 0.52959 0.53131 0.54180 0.55055 0.55178 0.55631 0.56273 0.56385 0.56551 0.57032 0.57052 0.58098 0.58193 0.58707 0.59360 0.60060 0.60279 0.61081 0.61416 0.61562 0.62069 0.62733 0.62857 0.63616 0.63739 0.64202 0.65058 0.65180 0.65501 0.65660 0.66090 0.66463 0.66676 0.67040 0.67379 0.67744 0.68181 0.68682 0.68964 0.69061 0.69429 0.69769 0.70043 0.70443 0.70843 0.71127 0.71656 0.72019 0.72288 0.72694 0.73456 0.73865 0.74072 0.74211 0.75010 0.75485 0.75964 0.76169 0.76762 0.77349 0.77920 0.78102 0.78575 0.78642 0.79575 0.80065 0.81142 0.81353 0.82110 0.82848 0.82912 0.83519 0.84201 0.84466 0.85319 0.85493 0.86399 0.86996 0.87739 0.87874 0.89073 0.89311 0.90290 0.90992 0.92386 0.93051 0.93702 0.94037 0.94426 0.95083 0.95534 0.96640 0.97599 0.98327 0.98818 1.00323 1.00790 1.01783 1.01826 1.02834 1.03282 1.04055 1.04440 1.04828 1.05650 1.05949 1.06940 1.07805 1.08403 1.08910 1.10125 1.10297 1.11180 1.11801 1.12228 1.13193 1.14222 1.15333 1.15742 1.16809 1.17704 1.17830 1.18926 1.21052 1.22997 1.25392 1.26035 1.28978 1.29134 1.30179 1.30653 1.31939 1.32415 1.32960 1.34198 1.34886 1.35754 1.36976 1.38193 1.38471 1.40017 1.41457 1.43725 1.44322 1.45397 1.46506 1.46894 1.47212 1.47898 1.48325 1.49116 1.49455 1.49997 1.50684 1.51011 1.51475 1.52303 1.52621 1.53712 1.53901 1.54512 1.55307 1.55586 1.55871 1.56411 1.56902 1.57357 1.57822 1.58665 1.59253 1.60126 1.60182 1.61176 1.61538 1.62967 1.63838 1.64577 1.64823 1.65241 1.65617 1.65841 1.66432 1.66964 1.68054 1.68283 1.69307 1.69902 1.70652 1.71423 1.72007 1.72219 1.72505 1.73556 1.73677 1.73970 1.74736 1.75606 1.76296 1.77232 1.77944 1.78241 1.78868 1.80534 1.81175 1.81963 1.82858 1.83122 1.84897 1.85590 1.86628 1.87657 1.88572 1.89444 1.90322 1.90731 1.90952 1.91213 1.92369 1.92710 1.93491 1.93718 1.94764 1.95418 1.95924 1.96091 1.96858 1.97271 1.97962 1.98906 1.99430 2.00324 2.01161 2.02231 2.02599 2.03038 2.04149 2.04246 2.05896 2.06453 2.06685 2.08100 2.08670 2.09290 2.09866 2.10771 2.11221 2.13818 2.14842 2.15640 2.16629 2.17132 2.17503 2.19323 2.20207 2.22392 2.23576 2.24747 2.26997 2.27869 2.28870 2.33153 2.34256 2.34642 2.35679 2.39979 2.40336 2.40397 2.40890 2.41671 2.42239 2.42801 2.45178 2.45943 2.47385 2.47995 2.48298 2.49263 2.49760 2.50242 2.51323 2.51959 2.53173 2.54302 2.55343 2.55480 2.58216 2.60058 2.60823 2.61049 2.61957 2.62450 2.62727 2.63811 2.64402 2.65721 2.66388 2.66781 2.67857 2.68237 2.69843 2.70661 2.71225 2.71434 2.71965 2.72485 2.73746 2.74306 2.75067 2.75753 2.76075 2.76433 2.76746 2.78476 2.78661 2.78937 2.79671 2.80710 2.80944 2.81621 2.82301 2.83284 2.83796 2.84321 2.85424 2.85868 2.86422 2.87342 2.88629 2.89185 2.89942 2.90578 2.90968 2.92231 2.93092 2.93691 2.94235 2.94440 2.96144 2.97193 2.98555 2.99720 3.01807 3.04742 3.05720 3.06978 3.07583 3.08121 3.09366 3.10231 3.11677 3.12846 3.13713 3.13963 3.15607 3.16381 3.17497 3.18035 3.19623 3.21523 3.23869 3.24575 3.28207 3.31427 3.32796 3.34120 3.36607 3.38009 3.38155 3.39517 3.41994 3.45621 3.50494 3.51856 3.53099 3.54997 3.58704 3.60849 3.61593 3.64349 3.66790 3.67725 3.70572 3.71246 3.72186 3.77557 3.78588 3.79968 3.82363 3.83987 3.85591 3.85976 3.87677 3.88317 3.98079 3.99789 4.02068 4.02698 4.03149 4.03443 4.06668 4.10387 4.14037 4.14742 4.15858 4.17899 4.18962 4.25992 4.26587 4.32307 4.33062 4.58107 4.58564 4.61174 4.83120 4.85372 5.12299 5.12729 5.15288 5.31598 5.39987 5.43089 5.65248 5.89898 5.91443 23.58676 23.62579 23.76393 23.78722 23.80519 23.86780 23.93454 23.94333 23.94473 23.95536 23.96748 23.97621 23.98680 23.99466 24.01731 24.06457 24.06856 24.08533 24.09328 24.18088 24.18534 24.36184 35.88835 49.92156 49.97717 50.03414 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 N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 0.254336 -0.176965 0.005244 -0.228360 0.641343 0.131973 0.034410 -1.038697 -0.203035 -0.393098 -0.514408 -0.884942 0.617492 0.655687 -0.571614 0.637125 -0.341867 -0.662293 -0.302483 -0.480162 -0.324626 -0.052689 -0.064200 -0.020517 -0.007758 -0.146083 0.170752 0.166683 0.152087 0.148004 0.152427 0.149649 0.133150 0.149747 0.127541 0.149278 0.154873 0.142294 0.142423 0.247174 0.185084 0.149031 0.135222 0.132882 0.138722 0.130411 0.129870 0.127636 0.121245 -0.00000 1.7753 4.3593 -0.7675 4.7691 -141.9741 -176.6049 -153.6447 3.0735 -2.3227 0.9756 15.4338 -19.1970 3.7632 3.0735 -2.3227 0.9756 0.3938 179.2677 4.1965 50.3924 -29.8010 -17.6189 4.0134 13.9349 -9.5208 0.8310 -6197.7502 -6523.3674 -1058.6506 82.5836 84.8381 -57.3059 12.6714 -16.7165 6.8938 -2026.0499 -1286.5149 -1064.0469 19.1650 41.8238 -20.4618 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA APULGAR 2024-10-22T00:00:00.000 0 Electronic spectrum Fenpropathrin CONF22 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1132.9346395 RMSD=6.998e-09 PG=C01 [X(C22H23N1O3)] 0 -0.0358510339 2.2263421027 0.2467655226 0 1.0042129872 1.2248775152 -1.4981016143 0 -2.3487029199 -2.3551468744 0.5374636838 0 -2.1130559263 4.7914293986 -0.329982381 0 2.9142164707 0.166572602 0.7848457195 0 3.6220285856 1.3782696263 0.2330461107 0 2.1377385749 1.4967464898 0.6182129846 0 2.5896669625 -1.0125373543 -0.117038904 0 3.1496204482 -0.2835521121 2.2192443539 0 4.5887459958 2.1610729517 1.111356728 0 4.0448683506 1.4219869502 -1.2272235623 0 1.0413864672 1.6168324861 -0.3542220983 0 -1.2431984586 2.3311817341 -0.5383339848 0 -2.2585251532 1.2830533941 -0.1017368676 0 -1.7231090362 3.710527149 -0.4094848692 0 -1.814442726 -0.0393713499 -0.0040891765 0 -3.5887377412 1.5990644142 0.1619822889 0 -2.7110538612 -1.0395435824 0.3574349434 0 -4.4768174037 0.5827863412 0.5222082429 0 -4.0484888155 -0.7336612153 0.6202450176 0 -1.2056109073 -2.877300877 -0.0433255037 0 -0.9262193104 -2.7216895889 -1.4006564687 0 -0.3826940722 -3.6509310481 0.7708977612 0 0.1984577167 -3.3430422561 -1.9379507456 0 0.7320664989 -4.278819558 0.218537976 0 1.028736432 -4.1243128332 -1.1345693027 0 1.9322855132 2.0233580568 1.5419786668 0 1.7456775904 -1.5773296774 0.2872689626 0 2.3357932152 -0.728895424 -1.1342413633 0 3.4480450681 -1.6908827692 -0.1529589267 0 2.2964098709 -0.8726461676 2.5680132265 0 4.0384090083 -0.9210764464 2.2724880773 0 3.2868628168 0.5429567905 2.9157952629 0 4.6953097875 3.1808965739 0.7304542548 0 4.2691245047 2.2304128029 2.1508339467 0 5.578369463 1.6929922705 1.0932220553 0 3.3360705408 0.9470241847 -1.8986616359 0 4.1580256841 2.4609428682 -1.5508899581 0 5.0174278648 0.9314042235 -1.3374583685 0 -0.9789749774 2.1622268066 -1.5876144709 0 -0.7833074824 -0.288407696 -0.2100515195 0 -3.9346898026 2.6229685103 0.0946863304 0 -5.5121297287 0.8254871332 0.7312330402 0 -4.7222875396 -1.5326004302 0.9035781882 0 -1.5795388251 -2.1207625288 -2.0207183452 0 -0.6331684453 -3.7559723686 1.8193615744 0 0.4215781167 -3.2183265557 -2.991289951 0 1.3725313405 -4.8829579259 0.850930834 0 1.9012078296 -4.6057208721 -1.5600668915 Gaussian 16 22-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(C22H23NO3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 326.24029999999976 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;4;1;2;3;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0359,2.2263,.2468;1.0042,1.2249,-1.4981;-2.3487,-2.3551,.5375;-2.1131,4.7914,-.33;2.9142,.1666,.7848;3.622,1.3783,.233;2.1377,1.4967,.6182;2.5897,-1.0125,-.117;3.1496,-.2836,2.2192;4.5887,2.1611,1.1114;4.0449,1.422,-1.2272;1.0414,1.6168,-.3542;-1.2432,2.3312,-.5383;-2.2585,1.2831,-.1017;-1.7231,3.7105,-.4095;-1.8144,-.0394,-.0041;-3.5887,1.5991,.162;-2.7111,-1.0395,.3574;-4.4768,.5828,.5222;-4.0485,-.7337,.6202;-1.2056,-2.8773,-.0433;-.9262,-2.7217,-1.4007;-.3827,-3.6509,.7709;.1985,-3.343,-1.938;.7321,-4.2788,.2185;1.0287,-4.1243,-1.1346;1.9323,2.0234,1.542;1.7457,-1.5773,.2873;2.3358,-.7289,-1.1342;3.448,-1.6909,-.153;2.2964,-.8726,2.568;4.0384,-.9211,2.2725;3.2869,.543,2.9158;4.6953,3.1809,.7305;4.2691,2.2304,2.1508;5.5784,1.693,1.0932;3.3361,.947,-1.8987;4.158,2.4609,-1.5509;5.0174,.9314,-1.3375;-.979,2.1622,-1.5876;-.7833,-.2884,-.2101;-3.9347,2.623,.0947;-5.5121,.8255,.7312;-4.7223,-1.5326,.9036;-1.5795,-2.1208,-2.0207;-.6332,-3.756,1.8194;.4216,-3.2183,-2.9913;1.3725,-4.883,.8509;1.9012,-4.6057,-1.5601; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Fenpropathrin CONF22 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1377 A 1221 A 1221 1761 1377 93 93 2310.6413850036 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 -0.0561313282 0.000000 2.264779 0.000000 5.140412 5.310569 0.000000 3.350685 4.878746 7.202884 0.000000 3.638005 3.159109 5.841112 6.921388 0.000000 3.754930 3.142190 7.048454 6.697601 1.507876 0.000000 2.322665 2.416109 5.913693 5.461068 1.549208 1.538021 0.000000 4.185217 3.070346 5.159309 7.473084 1.519549 2.627601 2.653552 0.000000 4.509708 4.549373 6.111583 7.742723 1.521685 2.632452 2.599359 2.510615 0.000000 4.705175 4.531513 8.297819 7.342369 2.624631 1.522745 2.586882 3.946780 3.045437 0.000000 4.412698 3.059054 7.632733 7.076596 2.627330 1.520885 2.654876 3.045822 3.948224 2.512172 0.000000 1.375910 1.209740 5.297587 4.475395 2.628350 2.657350 1.470387 3.060558 3.831298 3.876581 3.133847 0.000000 1.443974 2.682521 4.933676 2.617801 4.870363 5.017320 3.669417 5.103803 5.808436 6.063167 5.409700 2.400733 0.000000 2.439575 3.549462 3.695025 3.518801 5.365614 5.890845 4.459947 5.364228 6.090094 7.009111 6.404592 3.326345 1.523180 0.000000 2.341006 3.847314 6.170938 1.151837 5.957418 5.867092 4.567618 6.402570 6.826886 6.674824 6.259048 3.468292 1.466121 2.504797 0.000000 2.891327 3.431504 2.437525 4.850981 4.798442 5.623269 4.285634 4.511762 5.444700 6.861997 6.161425 3.319844 2.496249 1.398410 3.772854 0.000000 3.608832 4.898070 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2.694658 3.534563 2.134137 3.808695 4.562099 4.473998 4.547873 5.706673 5.687276 6.647690 6.649843 6.031255 6.272609 6.176670 6.626788 6.550532 6.765661 0.000000 4.200405 3.404362 4.175111 7.472076 2.157374 3.501314 3.116598 1.093057 2.716145 4.768418 4.071347 3.333198 4.989134 4.936269 6.362340 3.889044 6.209764 4.489609 6.590959 5.864726 3.241808 3.361203 3.010596 3.234692 2.886205 3.003790 3.817600 0.000000 4.033027 2.392223 5.232953 7.135340 2.195298 2.822060 2.839684 1.086096 3.479441 4.297723 2.748796 2.790405 4.746405 5.120719 6.058748 4.356277 6.496127 5.271837 7.132741 6.620974 4.283373 3.831831 4.422445 3.471011 4.123580 3.638304 3.860035 1.757489 0.000000 5.257562 4.035267 5.875391 8.542690 2.148160 3.098220 3.531655 1.094649 2.774344 4.211562 3.346670 4.095545 6.191388 6.435205 7.482103 5.517557 7.774269 6.214438 8.272174 7.596851 4.803761 4.664065 4.401121 4.059020 3.769876 3.569061 4.354989 1.762030 1.767891 0.000000 4.520106 4.754226 5.281857 7.741028 2.154379 3.503706 3.072608 2.704639 1.093910 4.071867 4.767208 4.038818 5.695852 5.702810 6.784357 4.920281 6.821532 5.476240 7.223587 6.638588 4.806442 5.436418 4.257474 5.550493 4.423711 5.088168 3.093893 2.449833 3.705254 3.065855 0.000000 5.532575 5.294224 6.772154 8.788976 2.158673 3.101562 3.492140 2.795900 1.095088 3.339273 4.211647 4.724694 6.809793 7.081420 7.863830 6.341615 8.305342 7.016888 8.822367 8.256086 6.057190 6.432864 5.408607 6.191845 5.140530 5.561195 3.693115 3.102963 3.813350 2.612264 1.767552 0.000000 4.582350 5.015774 6.768683 7.598929 2.195786 2.829704 2.740271 3.479041 1.089558 2.751218 4.302542 4.109548 5.970780 6.356459 6.796382 5.906619 7.481493 6.710031 8.124382 7.791450 6.374706 6.858552 5.971175 6.942484 6.087011 6.579361 2.431839 3.712145 4.350280 3.799115 1.762351 1.766935 0.000000 4.850671 4.734624 8.961202 7.076170 3.501628 2.156110 3.064332 4.768319 4.075298 1.093839 2.710967 4.119948 6.131698 7.256044 6.540342 7.299764 8.452857 8.532613 9.535275 9.580706 8.492429 8.425185 8.512440 8.360852 8.462666 8.383803 3.103670 5.615822 4.932634 5.105911 5.055942 4.431204 3.703804 0.000000 4.707261 4.998548 8.211331 7.310642 2.821549 2.196085 2.725802 4.298901 2.752815 1.089715 3.480677 4.131595 6.134124 6.970063 6.682278 6.841448 8.130199 7.914025 9.047574 8.961648 7.802295 8.007996 7.624555 8.021963 7.656021 7.853440 2.423715 4.933514 4.825660 4.621492 3.700624 3.162264 2.097024 1.761401 0.000000 5.702668 5.277973 8.918227 8.413314 3.085898 2.160144 3.478805 4.209153 3.327683 1.094889 2.794555 4.762889 7.042943 7.938066 7.722704 7.671952 9.214764 8.759148 10.132393 9.939253 8.258433 8.247334 8.012221 7.968256 7.740430 7.713835 3.688421 5.102362 4.619679 4.188300 4.419137 3.255073 3.145689 1.767839 1.766773 0.000000 4.196352 2.382270 7.011112 6.850780 2.826354 2.193609 2.841276 2.751578 4.301887 3.478983 1.085732 2.845964 4.973539 5.885691 5.953981 5.575856 7.254266 6.753084 8.187460 7.981310 6.220499 5.645758 6.488216 5.315151 6.210702 5.623708 3.868735 3.698649 2.096092 3.165212 4.933891 4.624021 4.831634 3.708095 4.349263 3.812577 0.000000 4.568939 3.387799 8.360231 6.800606 3.502407 2.154507 3.117089 4.071946 4.771063 2.713485 1.094072 3.443541 5.496847 6.682783 6.119805 6.656917 7.980546 7.942252 9.076658 9.070072 7.716100 7.261666 7.960141 7.036635 7.764823 7.302833 3.835523 5.050336 3.697188 4.438011 5.616386 5.105936 4.938509 2.451844 3.710559 3.098137 1.757414 0.000000 5.451812 4.027136 8.281101 8.170594 3.084257 2.147862 3.526595 3.341011 4.197018 2.773544 1.094849 4.152767 6.464783 7.388515 7.349796 7.028139 8.761289 8.153939 9.680939 9.423157 7.409941 6.976821 7.389471 6.469463 6.923285 6.442911 4.359085 4.431460 3.160547 3.277559 5.090309 4.173952 4.608244 3.072497 3.796783 2.608233 1.772613 1.767375 0.000000 2.063624 2.195375 5.176753 3.127377 4.976760 5.009853 3.875880 4.997692 6.125301 6.187404 5.090858 2.429109 1.095148 2.148959 2.083017 2.837709 3.192037 4.127305 4.379599 4.762639 5.275702 4.887778 6.301661 5.640662 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4.701350 3.389565 4.897078 3.868019 2.149862 3.385866 1.083728 2.141380 5.732075 6.177215 6.808157 7.557247 8.081262 8.412174 7.583635 7.658094 8.214986 9.348724 8.199433 9.830501 9.070524 10.475675 9.983087 11.130264 9.231564 10.069494 10.731369 5.264354 4.948590 2.474762 0.000000 6.043487 6.794451 2.538607 6.951483 7.824160 8.862866 7.504554 7.401135 8.078245 10.019069 9.493836 6.687371 5.395552 3.874105 6.181391 3.392514 3.412070 2.141597 2.163460 1.082860 3.882249 4.597126 4.830838 5.963700 6.144996 6.629125 7.572037 6.497416 7.390207 8.239882 7.243480 8.888064 8.514895 10.532719 9.826566 10.795552 8.884718 10.041552 10.293475 5.819809 4.278288 4.306201 2.492816 0.000000 5.140211 4.259367 2.681575 7.135939 5.770349 6.661755 5.819663 4.715340 6.611927 8.135831 6.694376 4.859637 4.704295 3.966040 6.051498 2.907604 4.757959 2.846924 4.708490 3.872267 2.149943 1.082782 3.401025 2.159187 3.874919 3.406255 6.496111 4.084016 4.248878 5.380513 6.134919 7.171625 7.426064 8.663156 8.398895 8.687750 5.795639 7.357473 7.300859 4.346522 2.696298 5.703039 5.631953 4.332934 0.000000 6.214333 6.204470 2.559030 8.936880 5.388926 6.854454 6.059021 4.654326 5.150447 7.923452 7.614261 6.032879 6.556242 5.632423 7.867931 4.305056 6.337090 3.719385 5.939787 4.715576 2.137605 3.394722 1.083073 3.870337 2.167919 3.409298 6.329230 3.571092 5.167369 4.981059 4.178095 5.483210 5.920271 8.814678 7.744621 8.294679 7.190044 8.541907 7.991636 6.837554 4.020580 7.386842 6.780712 4.743726 4.279689 0.000000 6.351272 4.723467 4.568549 8.812668 5.650663 6.462811 6.181070 4.222255 6.573035 7.945750 6.145948 5.542297 6.291702 5.982883 7.698988 4.901930 7.016624 5.076853 7.126528 6.260850 3.384455 2.143203 3.871441 1.083910 3.394708 2.153338 7.092815 3.898084 3.648303 4.421392 6.318470 6.787207 7.566423 8.547878 8.422221 8.209555 5.199832 6.949093 6.409154 5.734301 4.215621 7.913346 8.088170 6.668660 2.480146 4.954182 0.000000 7.272600 6.554332 4.509509 10.350732 5.280049 6.681691 6.429644 4.171156 5.117115 7.747918 7.156287 6.618861 7.798456 7.218853 9.220609 5.860733 8.191792 5.629480 8.012322 6.830618 3.386617 3.876207 2.145952 3.395239 1.084020 2.153125 6.963338 3.374038 4.703724 3.937626 4.459207 4.982392 6.113009 8.722449 7.789740 7.809667 6.738281 8.213440 7.202855 7.817334 5.184903 9.223743 8.944229 6.955177 4.958912 2.496154 4.293946 0.000000 7.327614 5.899518 5.246566 10.292417 5.412909 6.479554 6.483900 3.932845 5.875617 7.755570 6.406194 6.396368 7.684520 7.355798 9.144369 6.089226 8.461933 6.137377 8.481491 7.426001 3.865264 3.401372 3.400181 2.153256 2.153414 1.083517 7.319040 3.550774 3.924279 3.587330 5.579702 5.729984 6.961484 8.583991 8.130839 7.761137 5.745124 7.418291 6.357683 7.355360 5.260072 9.436623 9.471307 7.706121 4.301490 4.308790 2.482452 2.483801 0.000000 C22H23NO3 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 0 326.24029999999976 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;4;1;2;3;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3962,-2.2148,-.1845;1.119,-.9563,1.5542;-2.8773,1.7143,-.7041;-1.0693,-5.1668,.4201;2.824,.4438,-.7069;3.7659,-.5606,-.0922;2.3616,-1.0226,-.5168;2.2091,1.5431,.1431;3.0045,.8959,-2.1486;4.9157,-1.128,-.9135;4.1337,-.4673,1.3806;1.2855,-1.361,.4264;-.7845,-2.5687,.5677;-1.9931,-1.79,.0647;-.9361,-4.0239,.4732;-1.8552,-.4046,-.066;-3.2073,-2.4061,-.227;-2.9402,.3563,-.4888;-4.2877,-1.6276,-.6488;-4.1637,-.2516,-.7802;-1.9034,2.4974,-.1083;-1.6463,2.4465,1.2613;-1.2466,3.4146,-.9245;-.7111,3.3208,1.8095;-.3231,4.2935,-.3617;-.0492,4.2474,1.0042;2.3142,-1.6072,-1.4272;1.275,1.8908,-.3056;1.9885,1.2374,1.1616;2.8906,2.3989,.1806;2.0539,1.2668,-2.5429;3.7281,1.7164,-2.1978;3.3499,.1031,-2.8114;5.2353,-2.0864,-.4941;4.6584,-1.2964,-1.9589;5.7731,-.4477,-.8825;3.3119,-.1469,2.0137;4.4661,-1.4444,1.7437;4.9659,.2336,1.5023;-.6039,-2.3155,1.6178;-.915,.077,.1615;-3.3158,-3.4795,-.1341;-5.2333,-2.1041,-.8797;-4.9893,.366,-1.1112;-2.1697,1.7305,1.8824;-1.4756,3.4314,-1.9829;-.5045,3.2789,2.8727;.1875,5.0094,-.9957;.6761,4.9254,1.4382; 0.2174751 0.1925658 0.1170483 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= 1221 RedAO= T EigKep= 1.01D-06 NBF= 1221 NBsUse= 1215 1.00D-06 EigRej= 9.20D-07 NBFU= 1215 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= 1366 1366 1366 1366 1366 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1132.94083426106 -1133.01322589442 -0.072391633366 -1133.01323662406 -0.000010729634 -1133.01350434391 -0.000267719855 -1133.01356535741 -0.000061013500 -1133.01357498756 -0.000009630146 -1133.01357621511 -0.000001227548 -1133.01357633002 -0.000000114915 -1133.01357634482 -0.000000014805 -1133.01357634571 -0.000000000881 -1133.01357634614 -0.000000000436 -1133.01357634618 -0.000000000043 -1133.01357635 12 1.127743569716e+03 -7.257538978745e+03 2.686196579008e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11320804882 LenY= 11318907376 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. PT25295.500S 2024-10-22T20:19:04.000 -19.18720 -19.17844 -19.12701 -14.32509 -10.31754 -10.28808 -10.25404 -10.24974 -10.22039 -10.21114 -10.20816 -10.20700 -10.19687 -10.19204 -10.19093 -10.19089 -10.19021 -10.18912 -10.18779 -10.18718 -10.18673 -10.18520 -10.17298 -10.17225 -10.16365 -10.16253 -1.12312 -1.09502 -1.03961 -0.92219 -0.89596 -0.88382 -0.86941 -0.81614 -0.77838 -0.76683 -0.76650 -0.75984 -0.74267 -0.72360 -0.71224 -0.68545 -0.66189 -0.65099 -0.63324 -0.62168 -0.60532 -0.58057 -0.57036 -0.53580 -0.52876 -0.52426 -0.52144 -0.50346 -0.49625 -0.48801 -0.48455 -0.48155 -0.47543 -0.46590 -0.45980 -0.45632 -0.44332 -0.44176 -0.42705 -0.42157 -0.42083 -0.41500 -0.40607 -0.40484 -0.39932 -0.39442 -0.39033 -0.38977 -0.38475 -0.38253 -0.38012 -0.37825 -0.37681 -0.37097 -0.36214 -0.35641 -0.34913 -0.34443 -0.33972 -0.32610 -0.29950 -0.29174 -0.28617 -0.27595 -0.27092 -0.26936 -0.23943 -0.04473 -0.03162 -0.02857 -0.02248 -0.01461 -0.01078 0.00153 0.00302 0.00561 0.00881 0.01636 0.01977 0.02141 0.02427 0.02513 0.02822 0.03532 0.03937 0.04210 0.04436 0.04518 0.04902 0.05350 0.05656 0.06051 0.06298 0.06899 0.07416 0.07640 0.07846 0.08021 0.08518 0.08582 0.08904 0.09085 0.09508 0.09981 0.10125 0.10457 0.10623 0.10932 0.11311 0.11749 0.11972 0.12172 0.12249 0.12590 0.12873 0.12900 0.13240 0.13602 0.13876 0.13949 0.14212 0.14652 0.14889 0.15082 0.15244 0.15433 0.15749 0.15879 0.15916 0.16317 0.16718 0.16793 0.17232 0.17410 0.17787 0.17960 0.18017 0.18084 0.18681 0.18701 0.18973 0.19175 0.19298 0.19754 0.20014 0.20113 0.20412 0.20436 0.20715 0.20898 0.21101 0.21406 0.21547 0.21912 0.22258 0.22500 0.22625 0.23007 0.23063 0.23264 0.23474 0.23522 0.23864 0.24053 0.24176 0.24516 0.24766 0.25036 0.25332 0.25518 0.25641 0.26020 0.26163 0.26452 0.26596 0.26937 0.27152 0.27348 0.27472 0.27918 0.28027 0.28531 0.28571 0.28651 0.28971 0.29106 0.29410 0.29754 0.30132 0.30363 0.30652 0.31234 0.31416 0.31732 0.32020 0.32160 0.32297 0.32863 0.33350 0.33794 0.33878 0.34174 0.34581 0.34657 0.34960 0.35370 0.35570 0.35889 0.36026 0.36702 0.37039 0.37156 0.37612 0.38285 0.38542 0.38932 0.38963 0.39664 0.39832 0.39974 0.40299 0.40664 0.40925 0.41378 0.41657 0.42225 0.42394 0.43083 0.43277 0.43343 0.43741 0.43907 0.44144 0.44502 0.44565 0.45177 0.45724 0.46097 0.46583 0.46913 0.47424 0.47871 0.48052 0.48348 0.48662 0.49009 0.49344 0.49647 0.50225 0.50815 0.50871 0.51651 0.51727 0.51903 0.52188 0.52443 0.52938 0.53094 0.53305 0.53691 0.54004 0.54353 0.54486 0.54827 0.55050 0.55247 0.55404 0.56028 0.56393 0.56623 0.56869 0.56903 0.57206 0.57422 0.57678 0.57774 0.57900 0.58145 0.58269 0.58697 0.58815 0.59012 0.59222 0.59766 0.60224 0.60562 0.60732 0.60846 0.61194 0.61761 0.61832 0.62224 0.62755 0.63081 0.63726 0.63875 0.64424 0.64614 0.65095 0.65205 0.65581 0.65730 0.65913 0.66327 0.66671 0.67239 0.67317 0.67681 0.68149 0.68670 0.69240 0.69299 0.69852 0.70261 0.70347 0.70690 0.70820 0.71615 0.71725 0.72358 0.72570 0.73075 0.73176 0.73336 0.74375 0.74525 0.75174 0.75507 0.75641 0.76170 0.76518 0.77154 0.77636 0.78136 0.78368 0.78670 0.79042 0.79235 0.79374 0.79960 0.80201 0.80719 0.81028 0.81588 0.81862 0.82413 0.82696 0.83288 0.83601 0.83960 0.84383 0.84573 0.84804 0.85516 0.85787 0.86618 0.86853 0.87608 0.87799 0.88501 0.88751 0.89361 0.89758 0.90132 0.90168 0.90955 0.91355 0.91601 0.92501 0.93114 0.93575 0.94308 0.94606 0.95863 0.96444 0.96542 0.97330 0.98047 0.98508 0.98636 0.99517 1.00310 1.00548 1.01410 1.01454 1.02161 1.02515 1.02727 1.03405 1.03541 1.03947 1.04822 1.05015 1.05828 1.06255 1.06780 1.07505 1.08043 1.08370 1.08603 1.08981 1.09413 1.09985 1.10441 1.11181 1.11560 1.11649 1.12806 1.13045 1.13063 1.13839 1.14224 1.14462 1.14650 1.14988 1.15185 1.15764 1.15992 1.16224 1.16659 1.17327 1.17540 1.17914 1.18337 1.18847 1.19389 1.19495 1.19821 1.20225 1.20890 1.21391 1.21495 1.22009 1.22280 1.22934 1.23355 1.23996 1.24145 1.24607 1.24803 1.25270 1.25770 1.26154 1.26553 1.26930 1.27319 1.28044 1.28171 1.28741 1.29197 1.29342 1.29654 1.30024 1.30662 1.30722 1.31155 1.31619 1.31860 1.32230 1.32329 1.32923 1.33033 1.33485 1.33640 1.33867 1.34099 1.34350 1.34988 1.35455 1.35966 1.36467 1.36767 1.37084 1.37720 1.37958 1.38419 1.38748 1.39039 1.39299 1.39835 1.40149 1.40448 1.40591 1.41469 1.41697 1.41773 1.42479 1.42662 1.42786 1.43881 1.44078 1.44264 1.44667 1.45118 1.45631 1.45688 1.46354 1.47117 1.47540 1.47847 1.48580 1.48716 1.48943 1.49521 1.50349 1.50618 1.50854 1.51634 1.51911 1.52061 1.53521 1.53699 1.53983 1.54588 1.55025 1.55201 1.55946 1.56327 1.56456 1.57096 1.57716 1.57996 1.58284 1.58893 1.59600 1.60081 1.60358 1.60888 1.61164 1.61464 1.62154 1.63078 1.63906 1.64197 1.64881 1.65218 1.65646 1.65916 1.66534 1.67896 1.68492 1.69039 1.69809 1.70382 1.70632 1.71114 1.72858 1.73190 1.74219 1.74675 1.75199 1.75827 1.76896 1.78259 1.78561 1.78640 1.80372 1.81044 1.81796 1.82560 1.83049 1.83744 1.84591 1.84870 1.85714 1.86655 1.87853 1.88342 1.89452 1.89605 1.90241 1.90782 1.91703 1.92410 1.92893 1.94160 1.94511 1.95500 1.96104 1.96981 1.97433 1.97857 1.98324 1.99082 1.99409 2.00046 2.00256 2.01000 2.01911 2.02381 2.02935 2.04077 2.04784 2.05812 2.06532 2.07198 2.07521 2.08635 2.08819 2.09729 2.10598 2.11494 2.12006 2.12795 2.13497 2.14338 2.14770 2.16311 2.16713 2.16861 2.18148 2.18198 2.18825 2.19000 2.20141 2.21254 2.23514 2.24827 2.25500 2.25908 2.27320 2.28784 2.29548 2.31136 2.32803 2.33942 2.34380 2.35000 2.35836 2.36969 2.38342 2.38731 2.40336 2.41118 2.41401 2.42303 2.43127 2.43462 2.44431 2.44521 2.44984 2.46014 2.46633 2.47654 2.47977 2.49048 2.50552 2.51429 2.53038 2.53301 2.53933 2.56259 2.58076 2.60888 2.61936 2.62632 2.63661 2.65113 2.67274 2.67866 2.69728 2.70618 2.71636 2.72334 2.73782 2.76168 2.76944 2.77798 2.78692 2.79409 2.80109 2.80525 2.80859 2.81349 2.81867 2.82147 2.82501 2.82920 2.83368 2.84017 2.84646 2.85559 2.86378 2.86919 2.87055 2.87535 2.87930 2.88207 2.88631 2.89664 2.90790 2.90949 2.91343 2.91760 2.92284 2.92949 2.93197 2.93942 2.94804 2.95010 2.95733 2.96301 2.97300 2.97472 2.97864 2.98995 2.99359 2.99517 2.99752 3.00824 3.01777 3.02518 3.03208 3.04111 3.04507 3.04781 3.05567 3.05862 3.05930 3.06884 3.07394 3.07965 3.08902 3.09412 3.09590 3.10377 3.11148 3.11415 3.12569 3.12893 3.13673 3.14396 3.14567 3.15675 3.16045 3.16981 3.18104 3.18435 3.19586 3.19962 3.20253 3.20569 3.21084 3.22101 3.23143 3.23705 3.23863 3.24105 3.24551 3.25332 3.25852 3.26103 3.26764 3.26864 3.27244 3.27932 3.28573 3.28783 3.29356 3.30485 3.30785 3.31492 3.32020 3.32624 3.32838 3.33514 3.34341 3.36127 3.36485 3.36828 3.37023 3.37714 3.37953 3.38789 3.39777 3.40175 3.40539 3.40959 3.41564 3.42364 3.43565 3.43774 3.44239 3.44933 3.45234 3.46375 3.47865 3.47963 3.49452 3.50003 3.51228 3.51531 3.52440 3.52776 3.54307 3.54671 3.55019 3.56171 3.56916 3.56985 3.57508 3.58580 3.58968 3.59606 3.59676 3.60368 3.61827 3.62924 3.63282 3.64777 3.65960 3.66472 3.67177 3.67541 3.67949 3.68155 3.68796 3.69849 3.69908 3.71710 3.72614 3.72893 3.73851 3.74421 3.75369 3.75658 3.75854 3.76945 3.77090 3.78560 3.79403 3.79543 3.80347 3.80772 3.82249 3.83000 3.83480 3.84570 3.85343 3.87391 3.88102 3.89035 3.91273 3.91728 3.92260 3.92704 3.93626 3.95128 3.95975 3.96833 3.98229 3.98544 3.98694 3.99495 4.00572 4.01110 4.03343 4.05556 4.06210 4.10586 4.12923 4.13679 4.14705 4.16614 4.18140 4.18478 4.19301 4.19619 4.20115 4.21065 4.21929 4.22177 4.23181 4.23403 4.25417 4.26598 4.27384 4.28128 4.29293 4.29998 4.30767 4.31307 4.31896 4.32431 4.32903 4.33307 4.33431 4.34421 4.34668 4.35248 4.35471 4.36447 4.36764 4.37757 4.37959 4.38537 4.38815 4.39850 4.40311 4.40786 4.41250 4.42201 4.42750 4.43310 4.43690 4.44452 4.45770 4.45996 4.46439 4.47080 4.48029 4.48605 4.49480 4.50274 4.50558 4.50917 4.51826 4.52361 4.52769 4.54066 4.55255 4.55880 4.56895 4.57601 4.58108 4.58639 4.58775 4.59922 4.60712 4.60814 4.62215 4.62386 4.63165 4.64312 4.64673 4.65441 4.67536 4.68782 4.70253 4.71242 4.72324 4.72897 4.74275 4.75997 4.76648 4.77528 4.79343 4.79752 4.80029 4.80908 4.82517 4.83186 4.85470 4.87935 4.89485 4.92066 4.92736 4.96409 4.97116 4.98157 5.00169 5.00506 5.05350 5.10427 5.10580 5.13748 5.16336 5.17437 5.20322 5.23594 5.24905 5.25572 5.30148 5.31261 5.34157 5.34387 5.37506 5.39747 5.43995 5.44983 5.46932 5.48478 5.49895 5.52390 5.53309 5.54380 5.56449 5.58352 5.61931 5.62558 5.64198 5.67962 5.69020 5.72526 5.73065 5.76565 5.78019 5.79453 5.80256 5.81533 5.82272 5.82797 5.84576 5.86394 5.88606 5.89249 5.89825 5.91262 5.92725 5.94736 5.95159 5.96311 5.97071 5.97602 5.98297 5.99681 6.01249 6.02520 6.12270 6.16817 6.19282 6.21652 6.26870 6.36898 6.46721 6.51692 6.63072 6.65979 6.68108 6.76866 6.89986 6.92919 7.04056 7.04616 7.08362 7.08660 7.11369 7.11541 7.13085 7.14425 7.16020 7.16499 7.18009 7.19358 7.20805 7.21427 7.22865 7.26687 7.27214 7.27959 7.28653 7.29265 7.29625 7.30888 7.31021 7.31525 7.32447 7.33037 7.33976 7.34615 7.36101 7.36402 7.37681 7.38819 7.42569 7.43342 7.43790 7.44009 7.45107 7.45753 7.46897 7.47418 7.49059 7.49478 7.51988 7.52824 7.53477 7.55410 7.58394 7.60761 7.61450 7.61823 7.62829 7.63065 7.65614 7.66177 7.68079 7.68610 7.69702 7.70832 7.71557 7.76440 7.78776 7.82549 7.85326 7.86603 7.88854 7.90321 7.90841 7.92754 7.93904 7.94445 7.95957 7.96165 7.96888 7.98527 7.98955 8.00755 8.02103 8.02718 8.05946 8.08299 8.10032 8.10942 8.11657 8.15384 8.15700 8.18826 8.20683 8.22350 8.26007 8.27366 8.28827 8.29652 8.30895 8.32901 8.33611 8.39720 8.44953 8.45559 8.46447 8.48515 8.58357 8.59539 8.65213 8.70437 8.72215 8.73912 8.79657 8.89103 9.04798 9.37491 9.39419 10.20839 10.21891 10.89696 10.92095 11.17877 14.42963 14.46442 14.47375 14.48048 14.49120 14.50253 14.61102 14.61619 14.70645 14.81693 14.95811 15.08619 15.09763 15.11301 15.22156 23.96141 24.08536 24.30711 24.36045 24.42915 24.46869 24.55519 24.61524 24.64119 24.72024 24.95881 24.96555 24.97343 24.98025 25.17324 25.25890 25.37459 25.38588 25.40016 25.40889 25.79451 25.80293 37.02785 50.24570 50.29045 50.52101 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 N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.514230 -0.682530 -0.845680 -1.054231 0.673900 -0.142780 0.021213 -1.004492 -0.297846 -0.464391 -0.434004 0.325601 0.772892 0.438979 0.530926 -0.715510 -0.219573 0.327568 -0.091970 -0.157350 0.766943 -0.254112 -0.351309 -0.053920 -0.009950 -0.313265 0.130194 0.292044 0.176234 0.143996 0.158680 0.151832 0.150457 0.146909 0.146569 0.149126 0.171741 0.142648 0.139790 0.216171 0.318849 0.153882 0.137480 0.141768 0.147010 0.145124 0.132918 0.130377 0.125322 -0.00000 1.7451 4.3869 -0.8371 4.7949 -141.8183 -176.5753 -153.3528 2.4427 -2.2282 1.0612 15.4305 -19.3265 3.8960 2.4427 -2.2282 1.0612 0.4603 179.1814 4.1283 49.7828 -27.8522 -17.1926 3.5146 13.2024 -10.0766 0.9140 -6200.5993 -6521.4936 -1058.5669 74.6258 83.1149 -67.7156 14.6117 -15.2999 6.0505 -2023.5013 -1284.7332 -1064.4123 17.5554 41.4449 -20.5499 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA APULGAR 2024-10-22T00:00:00.000 0 Single Point Fenpropathrin CONF22 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1133.0135763 RMSD=4.163e-09 Dipole=1.0494468,-1.5372922,0.3068299 Quadrupole=10.8557589,-13.9122642,3.0565054,3.974456,1.8112279,0.6703674 PG=C01 [X(C22H23N1O3)] 0 -0.0358510339 2.2263421027 0.2467655226 0 1.0042129872 1.2248775152 -1.4981016143 0 -2.3487029199 -2.3551468744 0.5374636838 0 -2.1130559263 4.7914293986 -0.329982381 0 2.9142164707 0.166572602 0.7848457195 0 3.6220285856 1.3782696263 0.2330461107 0 2.1377385749 1.4967464898 0.6182129846 0 2.5896669625 -1.0125373543 -0.117038904 0 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