Gaussian 16 GINC-FUENLABRADA APULGAR Optimization Fenpropathrin CONF5 water EM64L-G16RevC.01 8-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 scrf=(smd,Solvent=Water) 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:.0899,2.0107,.8065;.6929,2.2432,-1.331;-2.1779,-2.2576,-.7873;-2.3197,3.1334,2.7388;2.8005,.0412,-.3302;3.5558,1.3274,-.4472;2.2273,1.323,.2904;2.1349,-.5782,-1.5367;3.2334,-1.0201,.6556;4.7712,1.5618,.425;3.7203,2.0178,-1.7827;.9813,1.9072,-.2096;-1.2146,2.4377,.4734;-2.0603,1.3595,-.1783;-1.8198,2.8295,1.7485;-1.6701,.0274,-.1448;-3.2529,1.7378,-.7787;-2.4935,-.9311,-.7241;-4.0664,.7672,-1.3437;-3.6958,-.5665,-1.3181;-1.1876,-2.7939,.0036;-1.225,-2.6849,1.3876;-.1832,-3.5105,-.6286;-.2303,-3.2938,2.1388;.7965,-4.1291,.1361;.7812,-4.0169,1.5193;2.3036,1.3554,1.3716;1.2664,-1.1642,-1.2306;1.8023,.1304,-2.2891;2.832,-1.2637,-2.0227;3.6263,-.6141,1.5853;2.3876,-1.6608,.9129;4.0037,-1.6573,.2159;4.9999,2.6282,.4682;4.6436,1.2191,1.4499;5.6442,1.055,.0088;4.6674,1.7065,-2.2278;2.9406,1.8101,-2.5079;3.7673,3.0998,-1.6484;-1.196,3.3288,-.1635;-.74,-.2644,.3244;-3.5451,2.7802,-.8037;-4.9987,1.0516,-1.8125;-4.3282,-1.3235,-1.7637;-2.0181,-2.1333,1.8765;-.1714,-3.5883,-1.7084;-.2529,-3.2056,3.2169;1.5795,-4.6908,-.356;1.5514,-4.4913,2.1127; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6499801/Gau-3980544.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6499801/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Fenpropathrin CONF5 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 16 16 16 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 1.3556 1.4124 1.2057 1.365 1.3762 1.1502 1.4961 1.5352 1.5107 1.5119 1.5195 1.5143 1.5123 1.4642 1.0844 1.0915 1.0857 1.0919 1.0879 1.0919 1.0921 1.0915 1.0883 1.0918 1.0918 1.0849 1.0913 1.5174 1.4648 1.0955 1.3884 1.3877 1.3901 1.0818 1.3868 1.0829 1.3897 1.3844 1.0816 1.0824 1.3887 1.3865 1.3872 1.0828 1.3883 1.0826 1.3892 1.082 1.3878 1.082 1.0818 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 49 116.9759 121.2296 120.8238 120.6609 120.0429 115.4352 111.045 119.5496 121.0953 114.9994 121.6749 110.5259 120.8546 113.6821 125.2448 114.9854 112.8608 110.29 114.8893 109.3679 107.5146 107.1996 107.2681 113.4944 110.1033 110.4246 107.3044 107.8876 107.3914 110.0094 113.5532 110.5122 107.1569 107.5209 107.8533 108.9182 115.1285 110.4044 107.2347 107.1895 107.6419 121.2389 109.5153 129.2255 113.6535 104.9018 111.5532 109.4901 109.7409 107.1899 120.9762 118.1009 120.902 119.011 120.7254 120.2636 119.3104 120.2892 120.4003 123.534 115.7993 120.6413 120.6447 119.8797 119.4753 119.4863 119.8621 120.6489 121.5249 117.4273 120.9635 119.0742 120.6429 120.2829 119.3631 119.99 120.6459 120.604 119.2634 120.1315 120.3494 119.4342 120.2127 119.6368 120.1372 120.226 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 -1 -2 179.9026 estimate D2E/DX2|estimate D2E/DX2 178.5409 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 4.384 -174.1172 76.4247 -164.0058 -48.2887 16.492 -165.3343 56.7448 -126.5626 -146.7001 -2.3482 0.4255 144.7774 4.5128 143.641 -132.745 6.3832 -151.4437 -29.7593 90.9018 -80.3747 41.3098 161.9709 58.5752 -179.7404 -59.0793 35.8285 156.1255 -85.4539 -33.1483 87.1488 -154.4307 -174.1345 -53.8375 64.583 140.8661 -7.7915 2.9386 -145.719 -161.2051 -41.1248 80.219 -91.4928 28.5875 149.9312 50.9961 171.0763 -67.5799 -94.0496 26.3949 148.5108 -167.2522 -46.8077 75.3082 53.1735 173.618 -64.2661 123.0167 -55.3289 -165.6409 16.0134 -16.4155 165.2388 14.0532 -167.5942 -102.8724 75.4801 139.7349 -41.9126 178.3092 -1.6629 0.0029 -179.9692 -177.9232 1.9692 0.4306 -179.6769 177.5136 -0.5753 -2.5141 179.397 -0.2988 179.8915 179.8089 -0.0008 -177.5246 1.886 0.7061 -179.8833 -0.2633 -179.6692 179.5471 0.1412 177.2589 -2.7331 0.6826 -179.3095 -176.5838 3.0601 0.1284 179.7723 -0.7814 179.6102 179.2107 -0.3977 -0.8525 179.8435 179.506 0.202 0.071 -179.8075 179.676 -0.2025 0.7551 -179.3666 -179.9464 -0.0681 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2341.2789527618 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= 1.14D-06 NBF= 710 NBsUse= 708 1.00D-06 EigRej= 8.24D-07 NBFU= 708 Berny optimization. local minimum Step number 25 out of a maximum of 266 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00119 0.00165 0.00305 0.00565 0.00626 0.00743 0.00977 0.01534 0.01990 0.02037 0.02071 0.02132 0.02200 0.02213 0.02237 0.02239 0.02245 0.02247 0.02249 0.02254 0.02257 0.02261 0.02265 0.02276 0.02279 0.02296 0.02319 0.02521 0.02649 0.02919 0.03698 0.04329 0.04758 0.05410 0.05434 0.05473 0.05497 0.05691 0.05851 0.05883 0.05937 0.05950 0.06377 0.06966 0.07132 0.08475 0.08895 0.09657 0.10190 0.13681 0.13845 0.15539 0.15885 0.15918 0.15977 0.15990 0.15996 0.15999 0.16000 0.16000 0.16001 0.16002 0.16003 0.16004 0.16012 0.16019 0.16022 0.16055 0.16103 0.16122 0.16163 0.16360 0.17967 0.18550 0.19702 0.20635 0.21969 0.22010 0.22151 0.22676 0.22824 0.23448 0.23692 0.24345 0.24441 0.24705 0.25140 0.26001 0.26716 0.29195 0.30817 0.30998 0.31180 0.31354 0.31473 0.33024 0.34271 0.34418 0.34575 0.34600 0.34609 0.34635 0.34664 0.34781 0.34791 0.35055 0.35132 0.35430 0.35454 0.35495 0.35657 0.35696 0.35710 0.35738 0.35751 0.35761 0.35770 0.35795 0.35902 0.36144 0.37334 0.38431 0.42241 0.43004 0.43178 0.43417 0.45800 0.47075 0.47465 0.47616 0.47657 0.47730 0.48020 0.48035 0.50363 0.50791 0.51365 0.56482 1.03272 1.34497 1.54421 -6.93379640e-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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0.00004 0.00004 0.00003 0.00003 0.00006 0.00005 0.00001 -0.00000 -0.00004 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00004 -0.00003 -0.00000 0.00001 -0.00000 0.00002 0.00002 0.00000 0.00001 -0.00001 2.61100 2.71253 2.29324 2.61930 2.63629 2.18069 2.84961 2.94350 2.87010 2.87079 2.89528 2.87657 2.87300 2.76330 2.04624 2.06550 2.05512 2.06880 2.05877 2.06614 2.06970 2.06792 2.05944 2.06895 2.06895 2.05255 2.06784 2.88658 2.77345 2.06669 2.63270 2.63587 2.63355 2.04163 2.63405 2.04865 2.63392 2.63126 2.04775 2.04701 2.63373 2.62956 2.63458 2.04650 2.63427 2.04674 2.63797 2.04856 2.63581 2.04825 2.04791 2.02337 2.11573 2.10247 2.11608 2.08493 2.01002 1.94477 2.08950 2.10244 2.00732 2.11109 1.93845 2.08446 1.98432 2.19329 2.02333 1.96750 1.91926 1.98719 1.90580 1.88251 1.87968 1.88622 1.97526 1.91579 1.91973 1.88371 1.88871 1.87775 1.91511 1.97534 1.92078 1.87989 1.88189 1.88810 1.90285 1.98868 1.91830 1.89053 1.87895 1.88133 2.11465 1.90657 2.26085 1.96984 1.84151 1.92373 1.93259 1.91350 1.87967 2.09782 2.07505 2.11031 2.07619 2.10672 2.10018 2.08181 2.09704 2.10433 2.14671 2.02447 2.11060 2.10463 2.09247 2.08607 2.08278 2.08288 2.11747 2.12808 2.03693 2.11582 2.07586 2.09732 2.11000 2.08159 2.08315 2.11844 2.10410 2.08200 2.09706 2.09987 2.08493 2.09830 2.08902 2.09636 2.09780 3.14359 3.11048 0.14438 -2.95094 1.30998 -2.86061 -0.83597 0.43189 -2.76629 0.84661 -2.36793 -2.56950 -0.04448 0.02208 2.54710 0.10131 2.49342 -2.28624 0.10587 -2.70858 -0.59391 1.51571 -1.47952 0.63515 2.74478 0.93375 3.04842 -1.12514 0.55738 2.66295 -1.55741 -0.64279 1.46278 -2.75759 -3.08943 -0.98386 1.07896 2.49068 -0.15124 0.08331 -2.55861 -2.77936 -0.67910 1.43572 -1.55259 0.54767 2.66249 0.92570 3.02596 -1.14240 -1.54300 0.57102 2.68449 -2.81969 -0.70567 1.40780 1.03036 -3.13881 -1.02534 2.09051 -0.99973 -2.96376 0.22919 -0.30827 2.88468 0.25759 -2.88409 -1.80237 1.33913 2.40923 -0.73246 -3.14031 -0.01365 0.00137 3.12804 -3.13703 0.00606 0.00447 -3.13563 3.07456 -0.00774 -0.05217 -3.13447 -0.00408 -3.14074 3.13601 -0.00065 -3.07814 0.05306 0.00814 3.13933 -0.00213 -3.13311 3.13455 0.00356 3.07939 -0.06518 0.01401 -3.13056 -3.07231 0.07371 -0.00312 -3.14029 -0.01330 3.13674 3.13129 -0.00185 -0.00864 -3.13583 3.12843 0.00124 0.00184 -3.14156 3.13491 -0.00849 0.00928 -3.13051 3.13635 -0.00344 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000002 0.001357 0.000261 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.264228e-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 1.3817 1.4354 1.2135 1.3861 1.3951 1.154 1.508 1.5576 1.5188 1.5192 1.5321 1.5222 1.5203 1.4623 1.0828 1.093 1.0875 1.0948 1.0895 1.0934 1.0952 1.0943 1.0898 1.0948 1.0948 1.0862 1.0943 1.5275 1.4677 1.0936 1.3932 1.3948 1.3936 1.0804 1.3939 1.0841 1.3938 1.3924 1.0836 1.0832 1.3937 1.3915 1.3942 1.083 1.394 1.0831 1.396 1.0841 1.3948 1.0839 1.0837 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 49 115.9306 121.2215 120.4626 121.2431 119.457 115.1658 111.4278 119.7184 120.4621 115.0119 120.9561 111.0647 119.4285 113.693 125.6653 115.9303 112.7297 109.9657 113.8576 109.1944 107.8605 107.6973 108.072 113.1738 109.7666 109.992 107.9296 108.2153 107.5867 109.7272 113.178 110.0523 107.7096 107.825 108.1807 109.0251 113.943 109.9101 108.3206 107.6566 107.7917 121.1597 109.2377 129.5383 112.8637 105.5093 110.2229 110.7256 109.6378 107.6983 120.1963 118.8915 120.9123 118.9567 120.7052 120.3325 119.2793 120.1512 120.5694 122.9966 115.9939 120.9289 120.5861 119.8899 119.5234 119.3347 119.3403 121.3223 121.9302 116.7071 121.2273 118.9383 120.1673 120.8942 119.2662 119.3561 121.3772 120.5557 119.29 120.1525 120.3136 119.4568 120.2244 119.6921 120.1128 120.1951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 -1 180.1082 -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 8.2692 -169.0806 75.0532 -163.9096 -47.9048 24.7528 -158.4896 48.5054 -135.6769 -147.2213 -2.5491 1.2676 145.9399 5.8046 142.8599 -130.9916 6.0637 -155.1909 -34.0284 86.8437 -84.7725 36.3901 157.2621 53.4974 174.6599 -64.468 31.9251 152.5664 -89.2437 -36.8381 83.8032 -158.0069 -177.0197 -56.3784 61.8115 142.7087 -8.6655 4.7772 -146.597 -159.2544 -38.9191 82.2515 -88.9649 31.3705 152.541 53.0303 173.3656 -65.4638 -88.4122 32.7132 153.8047 -161.5624 -40.4369 80.6546 59.0294 -179.8452 -58.7537 119.7665 -57.2925 -169.8222 13.1187 -17.6706 165.2703 14.7592 -165.2488 -103.2637 76.7283 138.0425 -41.9655 -179.9319 -0.7887 0.0762 179.2195 -179.7326 0.3537 0.2593 -179.6544 176.1583 -0.444 -2.9883 -179.5906 -0.2348 -179.9523 179.6785 -0.039 -176.3611 3.0434 0.4688 179.8732 -0.124 -179.5163 179.5945 0.2023 176.4326 -3.7374 0.8021 -179.3679 -176.0283 4.2244 -0.1791 -179.9264 -0.7616 179.7226 179.4097 -0.1061 -0.4939 -179.669 179.2481 0.073 0.1056 -179.9987 179.6172 -0.4871 0.5305 -179.3652 179.6992 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0574583168 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 326.24029999999976 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:.0899,2.0107,.8065;.6929,2.2432,-1.331;-2.1779,-2.2576,-.7873;-2.3197,3.1334,2.7388;2.8005,.0412,-.3302;3.5557,1.3274,-.4472;2.2273,1.323,.2904;2.1349,-.5782,-1.5366;3.2334,-1.0201,.6556;4.7712,1.5618,.425;3.7203,2.0178,-1.7827;.9813,1.9072,-.2096;-1.2146,2.4377,.4734;-2.0603,1.3594,-.1783;-1.8198,2.8295,1.7485;-1.6701,.0274,-.1448;-3.2529,1.7378,-.7787;-2.4935,-.9311,-.7241;-4.0664,.7672,-1.3437;-3.6958,-.5665,-1.3181;-1.1876,-2.7939,.0036;-1.225,-2.6849,1.3876;-.1832,-3.5105,-.6286;-.2303,-3.2938,2.1388;.7965,-4.1291,.1361;.7812,-4.0169,1.5193;2.3036,1.3554,1.3716;1.2664,-1.1642,-1.2306;1.8023,.1304,-2.2891;2.832,-1.2637,-2.0227;3.6264,-.6141,1.5853;2.3876,-1.6608,.9129;4.0037,-1.6573,.2159;4.9999,2.6282,.4682;4.6436,1.2191,1.4499;5.6442,1.055,.0088;4.6674,1.7065,-2.2278;2.9406,1.8101,-2.5079;3.7673,3.0998,-1.6484;-1.196,3.3288,-.1635;-.74,-.2644,.3244;-3.5451,2.7802,-.8037;-4.9987,1.0516,-1.8125;-4.3282,-1.3235,-1.7637;-2.0181,-2.1333,1.8765;-.1714,-3.5883,-1.7084;-.2529,-3.2055,3.2169;1.5795,-4.6908,-.356;1.5514,-4.4913,2.1127; 0.000000 2.233060 0.000000 5.089289 5.366002 0.000000 3.286421 5.141167 6.443312 0.000000 3.538098 3.208194 5.502510 6.722852 0.000000 3.748432 3.133002 6.770700 6.923383 1.496149 0.000000 2.303834 2.414554 5.778203 5.472411 1.535164 1.519509 0.000000 4.046519 3.175194 4.688484 7.204069 1.510698 2.614757 2.638393 0.000000 4.369251 4.588093 5.735496 7.240766 1.511858 2.613654 2.576063 2.491640 0.000000 4.718240 4.492270 8.021653 7.622656 2.601167 1.514257 2.558644 3.921404 3.013989 0.000000 4.459088 3.069192 7.352420 7.626905 2.619679 1.512316 2.647515 3.051749 3.925741 2.487164 0.000000 1.355622 1.205656 5.259245 4.592729 2.608852 2.649621 1.464176 3.044510 3.793452 3.858178 3.160517 0.000000 1.412417 2.632907 4.956100 2.614830 4.744440 4.983598 3.622484 4.935047 5.636895 6.049727 5.442338 2.360024 0.000000 2.453019 3.112898 3.669822 3.423960 5.038706 5.622614 4.313315 4.816588 5.863609 6.861113 6.035163 3.090716 1.517437 0.000000 2.281399 4.017567 5.695384 1.150177 5.782954 5.997814 4.557886 6.167989 6.445856 6.841047 6.619699 3.539892 1.464834 2.435487 0.000000 2.817015 3.449672 2.427338 4.287693 4.474414 5.393555 4.130038 4.096532 5.077641 6.645956 5.974946 3.250757 2.529625 1.388413 3.385099 0.000000 3.709606 4.016147 4.137497 3.897581 6.302605 6.829015 5.598838 5.913228 7.192758 8.115754 7.050618 4.275575 2.492420 1.387725 3.103616 2.415058 0.000000 4.203632 4.538465 1.364967 5.342472 5.396934 6.463043 5.328791 4.712406 5.891472 7.765995 6.959010 4.516072 3.797159 2.394192 4.550837 1.390110 2.775392 0.000000 4.841883 4.982902 3.609050 5.031528 6.979122 7.695074 6.526040 6.348465 7.776836 9.047774 7.898662 5.297601 3.771606 2.394382 4.343055 2.779721 1.386758 2.396267 0.000000 5.048468 5.211099 2.333602 5.660454 6.599066 7.545253 6.421897 5.834855 7.219166 8.902729 7.867250 5.405868 4.288472 2.771844 4.945336 2.415162 2.407683 1.389741 1.384436 0.000000 5.035895 5.539852 1.376160 6.625341 4.904531 6.299857 5.356569 4.280317 4.808053 7.393049 7.101488 5.181709 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4.303647 4.307146 2.484193 2.485473 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:-.4772,-1.9515,1.0699;-1.2652,-2.3259,-1.0171;2.4288,1.5531,-1.1679;1.781,-3.433,3.0038;-2.5355,.5512,-.3433;-3.6757,-.4333,-.2764;-2.3795,-.7693,.468;-1.7506,.734,-1.6306;-2.5427,1.8229,.4876;-4.8735,-.1413,.6165;-4.0929,-1.2147,-1.5121;-1.3868,-1.7575,.0482;.6961,-2.7058,.731;1.6975,-1.9047,-.0989;1.2877,-3.1082,2.0124;1.5821,-.5194,-.1906;2.7223,-2.5836,-.7581;2.509,.1857,-.956;3.6439,-1.86,-1.5131;3.5441,-.475,-1.6154;1.7637,2.3865,-.2683;1.9925,2.3207,1.1049;.9234,3.352,-.8142;1.3499,3.2333,1.9403;.2973,4.267,.0307;.5033,4.2078,1.409;-2.3988,-.6255,1.5411;-.749,1.1101,-1.4069;-1.6419,-.1781,-2.2129;-2.2536,1.4784,-2.2563;-3.0548,1.7083,1.4424;-1.5155,2.1368,.6922;-3.0311,2.6305,-.068;-5.4057,-1.0717,.8366;-4.5987,.3163,1.5667;-5.5698,.5297,.1029;-4.8346,-.6327,-2.0687;-3.2715,-1.4511,-2.1822;-4.5645,-2.1566,-1.2157;.4178,-3.6163,.1928;.7797,.0018,.3111;2.7971,-3.6625,-.6828;4.4435,-2.3775,-2.0299;4.2491,.0983,-2.2051;2.6578,1.5685,1.5103;.7662,3.3747,-1.8856;1.5203,3.1844,3.0098;-.3621,5.017,-.3906;.0075,4.9136,2.065; 0.2162955 0.1980358 0.1326177 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= 1.03D-06 NBF= 710 NBsUse= 708 1.00D-06 EigRej= 8.78D-07 NBFU= 708 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. 1 -1.35231645e+00 1.47610968e+00 -5.78298949e-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 0.003834536 -0.002601209 0.012827329 -0.002302262 0.003421440 -0.015544599 -0.005992373 -0.007516717 -0.007889347 -0.003871389 0.002351947 0.007463752 0.000555488 -0.006871370 -0.001995804 0.005563666 0.002594807 -0.002463271 -0.005238299 0.004807049 0.006233034 -0.002858601 -0.001813908 -0.003757117 0.000492514 -0.003057666 0.003946616 0.003280206 0.000856083 0.003758131 0.000095506 0.001583981 -0.004606359 0.011237160 -0.003623006 0.002810360 -0.009606970 0.005399471 -0.000011599 -0.000270068 0.000175390 -0.001037746 0.001625892 -0.000078022 -0.003697618 0.005168715 -0.001386961 0.002805283 -0.001864928 0.005049251 -0.000828510 -0.002981730 0.007309134 0.000694639 -0.004388615 0.001422697 -0.002312332 -0.003573851 -0.002699428 -0.002708232 0.006809720 -0.002699674 0.004208910 -0.003752707 0.001843261 0.003184175 0.000438288 -0.001525183 -0.004801226 0.000024600 0.000325036 0.005045687 0.003636560 -0.002377679 -0.002047972 0.003406842 -0.002325032 0.002563013 -0.001589628 0.000291033 -0.000894419 -0.001103221 -0.000616185 0.001046943 -0.000716576 0.002433330 0.000275355 0.001764226 -0.001257927 -0.000481881 0.000694596 0.001057543 0.000760640 -0.001462765 -0.000821571 -0.000172982 0.001411444 -0.000970465 -0.001379058 0.000107038 0.002124747 -0.000332733 -0.000675809 -0.000771529 0.000964141 0.001354424 -0.001126978 -0.001259697 0.002123359 -0.000871768 -0.000475878 -0.002367237 -0.000354189 0.000645143 -0.000101916 0.002011501 0.000762558 0.001933883 -0.001108459 -0.000248053 -0.000358601 0.000673072 -0.000523734 -0.000047994 0.001033321 0.000262931 -0.001295589 0.000400542 -0.000680694 0.000507408 -0.001441022 0.000113862 -0.000722103 0.000852774 -0.001240282 -0.001061122 0.000987987 -0.000633501 -0.000039887 0.000035921 0.001540728 0.001101681 -0.000592339 -0.000651205 0.001076486 -0.000533029 0.000762617 0.015544599 0.003405334 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1132.94591382512 -1132.94592078170 -0.000006956587 -1132.94592076604 0.000000015664 -1132.94592086372 -0.000000097678 -1132.94592086504 -0.000000001320 -1132.94592086569 -0.000000000659 -1132.94592086588 -0.000000000182 -1132.94592086569 0.000000000186 -1132.94592086584 -0.000000000145 -1132.94592087 9 1.128013559673e+03 -7.316626408225e+03 2.715517495114e+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) PT142297.300S Tue Oct 8 06:09:31 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O O 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 0.140407 -0.257577 -0.010616 -0.363715 0.338445 0.534692 0.140548 -0.759084 -0.550483 -0.553249 -0.642615 -0.836364 0.869367 0.630433 -0.512132 1.098503 -0.419931 -1.196404 -0.164489 -0.732016 -0.200755 -0.174251 0.001768 -0.075796 -0.084879 -0.208261 0.198223 0.199420 0.158411 0.166043 0.153117 0.184832 0.162198 0.158536 0.150572 0.162234 0.157988 0.149537 0.163291 0.262950 0.211789 0.163495 0.171148 0.167335 0.178480 0.170485 0.166557 0.166362 0.165453 -0.00000 -19.18657 -19.17392 -19.12908 -14.33591 -10.31991 -10.28849 -10.24971 -10.24288 -10.23606 -10.20670 -10.19754 -10.19439 -10.18574 -10.18514 -10.18504 -10.18101 -10.18093 -10.18085 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2.18290 2.18880 2.20658 2.21278 2.22017 2.23114 2.24882 2.25143 2.27699 2.28336 2.29999 2.32962 2.34169 2.35387 2.36236 2.40413 2.41229 2.41854 2.42015 2.42873 2.43851 2.44535 2.45690 2.46580 2.48678 2.49390 2.50149 2.50700 2.51551 2.52240 2.53581 2.54638 2.55712 2.56833 2.57428 2.59619 2.60201 2.61389 2.62681 2.63266 2.63782 2.64145 2.64606 2.64775 2.65888 2.66752 2.68226 2.68589 2.70024 2.70133 2.71659 2.71995 2.72296 2.73305 2.73659 2.73949 2.74953 2.75566 2.75982 2.76426 2.76976 2.77595 2.77841 2.78484 2.79365 2.80067 2.80895 2.81734 2.82739 2.83222 2.84160 2.84772 2.85389 2.86250 2.86816 2.87654 2.88936 2.89278 2.89679 2.90046 2.91038 2.92419 2.93339 2.93914 2.94078 2.95109 2.96178 2.96603 2.97500 2.99531 3.00658 3.01009 3.04654 3.06363 3.06537 3.08532 3.09259 3.09790 3.10415 3.11386 3.12457 3.13644 3.14545 3.15805 3.17709 3.18040 3.18735 3.19707 3.21330 3.22995 3.23246 3.25792 3.27508 3.32510 3.34550 3.35602 3.37316 3.37523 3.39427 3.40717 3.42908 3.46009 3.52042 3.52515 3.55127 3.55886 3.59711 3.62827 3.62966 3.65505 3.67781 3.69147 3.71203 3.72898 3.73817 3.79570 3.80769 3.82417 3.83919 3.86040 3.86137 3.88023 3.89116 3.90835 3.97952 3.99560 4.00957 4.03027 4.03395 4.04123 4.08230 4.10645 4.14865 4.15913 4.17385 4.18213 4.19509 4.25703 4.27606 4.32497 4.34695 4.57894 4.59959 4.62543 4.84021 4.85690 5.12554 5.13918 5.16057 5.29519 5.42125 5.43295 5.66709 5.88189 5.90152 23.61165 23.64083 23.75975 23.79721 23.82559 23.86147 23.94343 23.95176 23.96068 23.96917 23.97885 23.99689 24.00601 24.01809 24.03252 24.07249 24.07680 24.09247 24.10328 24.18442 24.19482 24.35246 35.87448 49.93351 49.98031 50.03599 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 0.100178 -0.254778 -0.026645 -0.353523 0.242554 0.662800 0.093247 -0.778959 -0.491714 -0.568156 -0.645371 -0.770901 0.844903 0.737386 -0.543848 1.154482 -0.411805 -1.420659 -0.201432 -0.608946 -0.287267 0.019853 0.019591 -0.179534 -0.202216 -0.140953 0.199147 0.189686 0.159125 0.167042 0.154675 0.187747 0.163544 0.160132 0.150438 0.162167 0.161395 0.150111 0.160647 0.263973 0.216245 0.166572 0.174112 0.169132 0.182328 0.172409 0.168542 0.168244 0.164298 -0.00000 -1.27734324e+00 1.54211522e+00 -6.56145466e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2467 3.9197 -1.6678 5.3559 -145.8338 -155.8353 -168.1740 -7.3061 -12.2044 14.2226 10.7805 0.7790 -11.5596 -7.3061 -12.2044 14.2226 -35.6255 26.6050 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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:.109,2.0854,.8944;.6803,2.4482,-1.264;-1.8945,-2.2336,-.8569;-2.3658,3.1246,2.8514;2.6767,.0613,-.45;3.5271,1.3035,-.5384;2.2226,1.3701,.2622;1.9086,-.434,-1.663;3.0478,-1.0833,.4773;4.7983,1.4084,.2924;3.6738,2.0448,-1.8576;.9914,2.0318,-.1674;-1.2327,2.484,.576;-2.0303,1.3817,-.1183;-1.8502,2.8429,1.8582;-1.5667,.068,-.1068;-3.2236,1.7149,-.7591;-2.3142,-.917,-.7497;-3.9608,.7144,-1.3904;-3.5128,-.6039,-1.3886;-.998,-2.7837,.0595;-1.1745,-2.6487,1.4354;.0372,-3.553,-.4629;-.2823,-3.2868,2.2959;.9146,-4.1966,.4083;.762,-4.0618,1.7882;2.3261,1.3376,1.3396;1.0485,-1.0278,-1.3432;1.5432,.3622,-2.3074;2.5577,-1.0829,-2.2597;3.5552,-.7538,1.3833;2.1461,-1.6255,.7747;3.7023,-1.7902,-.0438;5.0825,2.4595,.4015;4.6931,.988,1.2923;5.6201,.8895,-.2116;4.5147,1.6191,-2.4147;2.7902,2.0022,-2.4878;3.8999,3.0988,-1.6696;-1.2223,3.3803,-.0504;-.6357,-.1842,.3798;-3.57,2.7421,-.7652;-4.8888,.9623,-1.8919;-4.0721,-1.3894,-1.8821;-1.9922,-2.054,1.8234;.147,-3.6361,-1.5372;-.4116,-3.182,3.367;1.7253,-4.7923,.0047;1.4514,-4.5547,2.4636; Optimization Fenpropathrin CONF5 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 16 16 16 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 1.3817 1.4354 1.2135 1.3861 1.3951 1.154 1.508 1.5576 1.5188 1.5192 1.5321 1.5222 1.5203 1.4623 1.0828 1.093 1.0875 1.0948 1.0895 1.0934 1.0952 1.0943 1.0898 1.0948 1.0948 1.0862 1.0943 1.5275 1.4677 1.0936 1.3932 1.3948 1.3936 1.0804 1.3939 1.0841 1.3938 1.3924 1.0836 1.0832 1.3937 1.3915 1.3942 1.083 1.394 1.0831 1.396 1.0841 1.3948 1.0839 1.0837 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 49 115.9306 121.2215 120.4626 121.2431 119.457 115.1658 111.4278 119.7184 120.4621 115.0119 120.9561 111.0647 119.4285 113.693 125.6653 115.9303 112.7297 109.9657 113.8576 109.1944 107.8605 107.6973 108.072 113.1738 109.7666 109.992 107.9296 108.2153 107.5867 109.7272 113.178 110.0523 107.7096 107.825 108.1807 109.0251 113.943 109.9101 108.3206 107.6566 107.7917 121.1597 109.2377 129.5383 112.8637 105.5093 110.2229 110.7256 109.6378 107.6983 120.1963 118.8915 120.9123 118.9567 120.7052 120.3325 119.2793 120.1512 120.5694 122.9966 115.9939 120.9289 120.5861 119.8899 119.5234 119.3347 119.3403 121.3223 121.9302 116.7071 121.2273 118.9383 120.1673 120.8942 119.2662 119.3561 121.3772 120.5557 119.29 120.1525 120.3136 119.4568 120.2244 119.6921 120.1128 120.1951 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 22 22 -1 -2 180.1082 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.2187 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 8.2692 -169.0806 75.0532 -163.9096 -47.9048 24.7528 -158.4896 48.5054 -135.6769 -147.2213 -2.5491 1.2676 145.9399 5.8046 142.8599 -130.9916 6.0637 -155.1909 -34.0284 86.8437 -84.7725 36.3901 157.2621 53.4974 174.6599 -64.468 31.9251 152.5664 -89.2437 -36.8381 83.8032 -158.0069 -177.0197 -56.3784 61.8115 142.7087 -8.6655 4.7772 -146.597 -159.2544 -38.9191 82.2515 -88.9649 31.3705 152.541 53.0303 173.3656 -65.4638 -88.4122 32.7132 153.8047 -161.5624 -40.4369 80.6546 59.0294 -179.8452 -58.7537 119.7665 -57.2925 -169.8222 13.1187 -17.6706 165.2703 14.7592 -165.2488 -103.2637 76.7283 138.0425 -41.9655 -179.9319 -0.7887 0.0762 179.2195 -179.7326 0.3537 0.2593 -179.6544 176.1583 -0.444 -2.9883 -179.5906 -0.2348 -179.9523 179.6785 -0.039 -176.3611 3.0434 0.4688 179.8732 -0.124 -179.5163 179.5945 0.2023 176.4326 -3.7374 0.8021 -179.3679 -176.0283 4.2244 -0.1791 -179.9264 -0.7616 179.7226 179.4097 -0.1061 -0.4939 -179.669 179.2481 0.073 0.1056 -179.9987 179.6172 -0.4871 0.5305 -179.3652 179.6992 -0.1965 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00106 0.00139 0.00157 0.00188 0.00219 0.00414 0.00431 0.01457 0.01615 0.01705 0.01743 0.01761 0.01801 0.01851 0.01889 0.01948 0.01977 0.02223 0.02263 0.02312 0.02365 0.02405 0.02500 0.02537 0.02622 0.02695 0.02921 0.02955 0.03052 0.03429 0.03498 0.03871 0.04031 0.04295 0.04364 0.04415 0.04513 0.04576 0.04674 0.04694 0.04724 0.05602 0.05972 0.06329 0.06470 0.06909 0.07262 0.08465 0.09218 0.10620 0.10767 0.11067 0.11143 0.11300 0.11483 0.11692 0.11922 0.11947 0.12049 0.12098 0.12205 0.12368 0.12496 0.12703 0.13234 0.13535 0.14223 0.14486 0.14824 0.15017 0.15422 0.16424 0.16679 0.16814 0.17342 0.17591 0.18094 0.18392 0.18844 0.19081 0.19290 0.19454 0.19757 0.20376 0.21050 0.21852 0.22408 0.23063 0.24413 0.25809 0.27644 0.28271 0.28980 0.29288 0.29910 0.30120 0.31072 0.31766 0.32282 0.32606 0.32798 0.32841 0.32927 0.32944 0.33034 0.33412 0.33550 0.33790 0.34068 0.34236 0.34467 0.35115 0.35295 0.35566 0.35599 0.35627 0.35686 0.35771 0.35865 0.35908 0.36004 0.36100 0.36181 0.36420 0.36822 0.38861 0.39502 0.40191 0.40888 0.43301 0.44470 0.46063 0.46212 0.46462 0.46488 0.49746 0.50626 0.52423 0.80365 1.05075 1.20878 Angle between quadratic step and forces= 75.89 degrees. 1 2 0.00027564 0.00000006 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 2.61102 2.71251 2.29323 2.61930 2.63629 2.18069 2.84963 2.94352 2.87008 2.87079 2.89524 2.87658 2.87301 2.76330 2.04624 2.06550 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0.00015 0.00016 0.00014 0.00017 0.00027 0.00029 0.00026 0.00028 0.00020 0.00022 -0.00006 0.00002 -0.00015 -0.00007 -0.00014 -0.00006 0.00013 0.00017 0.00006 0.00010 -0.00014 -0.00016 -0.00006 -0.00008 -0.00001 -0.00000 -0.00005 -0.00004 0.00001 0.00002 0.00003 0.00004 -0.00004 -0.00005 -0.00005 -0.00006 0.00004 0.00005 0.00004 0.00005 0.00006 0.00006 0.00001 0.00001 -0.00005 -0.00003 0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00004 -0.00003 -0.00001 0.00001 -0.00000 0.00001 0.00002 0.00000 0.00002 -0.00000 2.61098 2.71254 2.29324 2.61930 2.63629 2.18069 2.84959 2.94350 2.87010 2.87080 2.89531 2.87657 2.87300 2.76330 2.04624 2.06551 2.05512 2.06880 2.05877 2.06614 2.06970 2.06792 2.05944 2.06895 2.06895 2.05255 2.06784 2.88658 2.77343 2.06669 2.63270 2.63587 2.63355 2.04163 2.63405 2.04865 2.63392 2.63126 2.04775 2.04700 2.63372 2.62957 2.63459 2.04650 2.63427 2.04674 2.63796 2.04856 2.63582 2.04825 2.04791 2.02338 2.11574 2.10249 2.11606 2.08491 2.01003 1.94477 2.08950 2.10245 2.00731 2.11109 1.93845 2.08445 1.98432 2.19328 2.02332 1.96752 1.91926 1.98718 1.90579 1.88252 1.87968 1.88623 1.97526 1.91580 1.91973 1.88371 1.88870 1.87776 1.91510 1.97534 1.92078 1.87989 1.88188 1.88810 1.90285 1.98869 1.91831 1.89052 1.87895 1.88133 2.11465 1.90658 2.26084 1.96985 1.84150 1.92372 1.93262 1.91348 1.87966 2.09782 2.07506 2.11031 2.07620 2.10671 2.10018 2.08181 2.09704 2.10433 2.14671 2.02447 2.11060 2.10463 2.09247 2.08607 2.08278 2.08289 2.11747 2.12810 2.03691 2.11581 2.07586 2.09733 2.10999 2.08159 2.08315 2.11844 2.10410 2.08200 2.09706 2.09987 2.08493 2.09830 2.08902 2.09637 2.09780 3.14359 3.11050 0.14434 -2.95098 1.30995 -2.86060 -0.83598 0.43198 -2.76621 0.84648 -2.36806 -2.56954 -0.04450 0.02204 2.54708 0.10125 2.49339 -2.28627 0.10587 -2.70837 -0.59370 1.51592 -1.47929 0.63539 2.74501 0.93397 3.04864 -1.12492 0.55756 2.66313 -1.55723 -0.64263 1.46294 -2.75741 -3.08924 -0.98367 1.07916 2.49068 -0.15125 0.08334 -2.55860 -2.77910 -0.67884 1.43599 -1.55234 0.54792 2.66275 0.92593 3.02620 -1.14216 -1.54296 0.57105 2.68453 -2.81966 -0.70565 1.40783 1.03042 -3.13876 -1.02528 2.09059 -0.99965 -2.96370 0.22924 -0.30821 2.88473 0.25754 -2.88412 -1.80244 1.33909 2.40916 -0.73250 -3.14027 -0.01359 0.00139 3.12807 -3.13706 0.00601 0.00446 -3.13564 3.07453 -0.00775 -0.05221 -3.13449 -0.00409 -3.14074 3.13601 -0.00064 -3.07812 0.05307 0.00814 3.13932 -0.00212 -3.13309 3.13455 0.00358 3.07939 -0.06517 0.01401 -3.13055 -3.07232 0.07370 -0.00312 -3.14029 -0.01330 3.13674 3.13128 -0.00186 -0.00864 -3.13583 3.12843 0.00124 0.00184 -3.14156 3.13491 -0.00849 0.00928 -3.13051 3.13636 -0.00343 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000002 0.001442 0.000276 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.613215e-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 1.3817 1.4354 1.2135 1.3861 1.3951 1.154 1.508 1.5576 1.5188 1.5192 1.5321 1.5222 1.5203 1.4623 1.0828 1.093 1.0875 1.0948 1.0895 1.0934 1.0952 1.0943 1.0898 1.0948 1.0948 1.0862 1.0943 1.5275 1.4677 1.0936 1.3932 1.3948 1.3936 1.0804 1.3939 1.0841 1.3938 1.3924 1.0836 1.0832 1.3937 1.3915 1.3942 1.083 1.394 1.0831 1.396 1.0841 1.3948 1.0839 1.0837 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 49 115.9306 121.2215 120.4626 121.2431 119.457 115.1658 111.4278 119.7184 120.4621 115.0119 120.9561 111.0647 119.4285 113.693 125.6653 115.9303 112.7297 109.9657 113.8576 109.1944 107.8605 107.6973 108.072 113.1738 109.7666 109.992 107.9296 108.2153 107.5867 109.7272 113.178 110.0523 107.7096 107.825 108.1807 109.0251 113.943 109.9101 108.3206 107.6566 107.7917 121.1597 109.2377 129.5383 112.8637 105.5093 110.2229 110.7256 109.6378 107.6983 120.1963 118.8915 120.9123 118.9567 120.7052 120.3325 119.2793 120.1512 120.5694 122.9966 115.9939 120.9289 120.5861 119.8899 119.5234 119.3347 119.3403 121.3223 121.9302 116.7071 121.2273 118.9383 120.1673 120.8942 119.2662 119.3561 121.3772 120.5557 119.29 120.1525 120.3136 119.4568 120.2244 119.6921 120.1128 120.1951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 -1 180.1082 -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 8.2692 -169.0806 75.0532 -163.9096 -47.9048 24.7528 -158.4896 48.5054 -135.6769 -147.2213 -2.5491 1.2676 145.9399 5.8046 142.8599 -130.9916 6.0637 -155.1909 -34.0284 86.8437 -84.7725 36.3901 157.2621 53.4974 174.6599 -64.468 31.9251 152.5664 -89.2437 -36.8381 83.8032 -158.0069 -177.0197 -56.3784 61.8115 142.7087 -8.6655 4.7772 -146.597 -159.2544 -38.9191 82.2515 -88.9649 31.3705 152.541 53.0303 173.3656 -65.4638 -88.4122 32.7132 153.8047 -161.5624 -40.4369 80.6546 59.0294 -179.8452 -58.7537 119.7665 -57.2925 -169.8222 13.1187 -17.6706 165.2703 14.7592 -165.2488 -103.2637 76.7283 138.0425 -41.9655 -179.9319 -0.7887 0.0762 179.2195 -179.7326 0.3537 0.2593 -179.6544 176.1583 -0.444 -2.9883 -179.5906 -0.2348 -179.9523 179.6785 -0.039 -176.3611 3.0434 0.4688 179.8732 -0.124 -179.5163 179.5945 0.2023 176.4326 -3.7374 0.8021 -179.3679 -176.0283 4.2244 -0.1791 -179.9264 -0.7616 179.7226 179.4097 -0.1061 -0.4939 -179.669 179.2481 0.073 0.1056 -179.9987 179.6172 -0.4871 0.5305 -179.3652 179.6992 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2340.1913352393 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 -0.0586446341 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 2.262052 0.000000 5.072972 5.358611 0.000000 3.321766 5.164591 6.533326 0.000000 3.535166 3.216373 5.131069 6.760857 0.000000 3.787925 3.152958 6.481218 7.038049 1.507961 0.000000 2.319211 2.422849 5.584752 5.552963 1.557646 1.532097 0.000000 4.015787 3.158270 4.283949 7.163385 1.518783 2.627331 2.657018 0.000000 4.341872 4.594423 5.246862 7.256067 1.519156 2.637831 2.597419 2.510052 0.000000 4.776029 4.523400 7.705741 7.798576 2.620494 1.522222 2.576163 3.945658 3.050751 0.000000 4.503716 3.078303 7.093108 7.734184 2.628671 1.520333 2.656130 3.049265 3.953346 2.508421 0.000000 1.381693 1.213527 5.195947 4.645238 2.608211 2.664216 1.462278 3.026258 3.787966 3.884890 3.170520 0.000000 1.435398 2.654585 4.974602 2.621373 4.712235 5.029104 3.643949 4.836905 5.573007 6.132733 5.494505 2.388293 0.000000 2.469302 3.130136 3.692461 3.459705 4.899903 5.573859 4.269913 4.604121 5.676133 6.841002 6.000169 3.091282 1.527507 0.000000 2.311074 4.038267 5.757135 1.153974 5.792882 6.085200 4.615632 6.104557 6.427525 6.979411 6.705155 3.582708 1.467671 2.464569 0.000000 2.807227 3.471818 2.442804 4.328168 4.257211 5.259244 4.023723 3.840744 4.791700 6.516831 5.868201 3.225572 2.532757 1.393162 3.412042 0.000000 3.738656 4.004166 4.167323 3.969780 6.135378 6.766853 5.551839 5.636854 6.977770 8.096313 6.992115 4.268130 2.517476 1.394839 3.163682 2.425501 0.000000 4.193975 4.533912 1.386076 5.413409 5.094711 6.252721 5.180485 4.347417 5.503156 7.555222 6.771732 4.467872 3.807036 2.400635 4.599230 1.393616 2.784536 0.000000 4.864464 4.955965 3.639368 5.132882 6.735454 7.559183 6.433888 5.986862 7.472642 8.946195 7.763666 5.268338 3.800062 2.406281 4.420233 2.792321 1.393875 2.404801 0.000000 5.055886 5.187790 2.357400 5.761564 6.295454 7.343100 6.286205 5.430985 6.837588 8.714874 7.673501 5.359697 4.312026 2.784609 5.018617 2.425198 2.420083 1.393808 1.392404 0.000000 5.062664 5.651624 1.395063 6.676363 4.675096 6.126867 5.259925 4.115393 4.408388 7.157103 6.986773 5.215197 5.298112 4.295075 5.968257 2.912579 5.085344 2.423227 4.808059 3.629419 0.000000 4.934804 6.058542 2.438291 6.062667 5.072559 6.451462 5.391452 4.900125 4.603985 7.310358 7.508639 5.400744 5.204464 4.403471 5.549181 3.148468 5.296755 3.012048 5.201856 4.198037 1.393709 0.000000 5.799954 6.088494 2.372208 7.832615 4.475554 5.980856 5.434961 3.830274 4.005897 6.917680 6.819514 5.673479 6.255962 5.361383 7.060986 3.976264 6.202494 3.544016 5.920701 4.707012 1.391502 2.426840 0.000000 5.565812 6.818333 3.694358 6.764371 5.244528 6.604190 5.665417 5.348968 4.387712 7.202154 7.831233 5.998180 6.096167 5.538846 6.342226 4.321746 6.557539 4.361226 6.567356 5.586521 2.401346 1.394159 2.789915 0.000000 6.352147 6.856039 3.653142 8.386359 4.687404 6.162171 5.720194 4.408642 3.774632 6.820016 7.190482 6.255496 7.019242 6.329909 7.700771 4.960780 7.309848 4.745817 7.150072 5.978151 2.403347 2.795639 1.393999 2.413115 0.000000 6.246077 7.190429 4.170760 7.909364 5.067111 6.468776 5.828156 5.136794 3.976782 6.960770 7.685129 6.403845 6.949456 6.408024 7.382636 5.105748 7.466131 5.078721 7.431002 6.349944 2.778303 2.423048 2.418986 1.395956 1.394809 0.000000 2.381799 3.274240 5.949043 5.243339 2.225821 2.229508 1.082823 3.511172 2.669333 2.685790 3.541018 2.129402 3.816053 4.594077 4.469495 4.342546 5.945230 5.566016 6.882271 6.730874 5.447246 5.306043 5.692623 5.394727 5.786799 5.639234 0.000000 3.947441 3.496359 3.217424 6.818765 2.152920 3.496577 3.115444 1.093017 2.704548 4.761440 4.074029 3.278320 4.606561 4.097014 5.799526 3.093346 5.110248 3.416552 5.303819 4.581171 3.039549 3.910270 2.859083 4.485211 3.623153 4.369531 3.798017 0.000000 3.908761 2.486886 4.545315 7.037379 2.196707 2.819829 2.842646 1.087521 3.479688 4.295295 2.751918 2.769812 4.530114 4.312954 5.917898 3.821046 5.191256 4.352311 5.590893 5.228790 4.685769 5.519106 4.582486 6.151257 5.343535 6.079145 3.855542 1.762534 0.000000 5.097374 4.121227 4.807762 8.250322 2.144416 3.097908 3.534056 1.094763 2.780526 4.211866 3.345085 4.066021 5.927180 5.631169 7.197157 4.792727 6.595690 5.103337 6.817381 6.151371 4.573248 5.480485 3.960222 5.803124 4.417429 5.337054 4.343652 1.766549 1.766316 0.000000 4.491895 5.052361 6.075158 7.228845 2.190284 2.815385 2.746621 3.477613 1.089455 2.722249 4.283725 4.091196 5.836058 6.165516 6.510069 5.397217 7.525753 6.247141 8.144903 7.593580 5.157899 5.095470 4.860088 4.687749 4.447029 4.348415 2.426276 3.713856 4.349209 3.791422 0.000000 4.235026 4.785383 4.399827 6.872706 2.150983 3.494316 3.040091 2.723714 1.093360 4.058467 4.768028 3.949318 5.323904 5.223352 6.091933 4.174934 6.507284 4.766614 6.888917 6.143826 3.426081 3.536996 3.113613 3.312256 2.874280 2.979690 3.021828 2.459190 3.716731 3.109899 1.765148 0.000000 5.367744 5.346494 5.672856 8.328225 2.155243 3.137849 3.502958 2.770990 1.095237 3.397872 4.242420 4.687436 6.557970 6.552021 7.477542 5.587369 7.795179 6.120379 8.173639 7.434534 4.805160 5.168003 4.088506 4.856990 3.710266 4.142659 3.686587 3.051564 3.797174 2.592374 1.769866 1.765961 0.000000 5.011913 4.706740 8.502216 7.869054 3.502048 2.153875 3.063577 4.765293 4.086254 1.094297 2.694461 4.152567 6.317726 7.212811 7.094519 7.084490 8.419819 8.212067 9.382825 9.298838 8.036175 8.143333 7.896393 8.086410 7.853375 7.944655 3.120394 5.610592 4.925853 5.099498 3.690839 5.044704 4.490384 0.000000 4.730433 4.976894 7.641593 7.538165 2.821389 2.193337 2.703813 4.302241 2.767937 1.089811 3.475372 4.113757 6.153581 6.881082 6.824672 6.479894 8.210417 7.543296 9.064287 8.778259 6.937794 6.904708 6.736378 6.635892 6.475970 6.418696 2.393178 4.928748 4.824105 4.633041 2.082527 3.685807 3.238104 1.763724 0.000000 5.746840 5.285673 8.163315 8.840382 3.067018 2.158404 3.463908 4.199215 3.314141 1.094840 2.798594 4.767771 7.079833 7.666817 7.994106 7.234368 8.898998 8.155180 9.654702 9.328736 7.573953 7.835767 7.139225 7.652945 6.956648 7.219179 3.668482 5.084906 4.614324 4.178893 3.083563 4.400775 3.299610 1.769082 1.769445 0.000000 5.529745 4.088241 7.638528 8.794283 3.108846 2.143663 3.532934 3.401674 4.221163 2.730091 1.094838 4.199295 6.536451 6.940227 7.763206 6.686921 7.913969 7.472468 8.584876 8.392514 7.476284 8.087295 7.113903 8.322720 7.399450 8.001190 4.354777 4.490893 3.228146 3.339748 4.579989 5.129273 4.231343 2.993300 3.764624 2.570574 0.000000 4.316868 2.479526 6.522886 7.506734 2.816490 2.198061 2.878268 2.718875 4.287040 3.480635 1.086164 2.936104 5.079666 5.407110 6.413099 5.328454 6.263896 6.131701 6.959705 6.908494 6.613882 7.262345 6.522231 7.765124 7.094412 7.692180 3.912317 3.677553 2.068119 3.102205 4.813190 4.921279 4.602979 3.716470 4.351942 3.798375 1.768055 0.000000 4.687467 3.309585 7.916443 7.726512 3.494289 2.154503 3.087690 4.055325 4.777614 2.741208 1.094253 3.443006 5.636023 6.365731 6.750906 6.442954 7.313572 7.455752 8.219053 8.290767 7.847450 8.271951 7.786101 8.601852 8.151876 8.548521 3.825476 5.026521 3.667415 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8.324730 9.036278 8.742588 5.272447 9.427746 9.466043 7.707938 4.303647 4.307146 2.484193 2.485473 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 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0.2162955 0.1980358 0.1326177 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= 1.03D-06 NBF= 710 NBsUse= 708 1.00D-06 EigRej= 8.78D-07 NBFU= 708 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. 1 Closed 1 1 1 -1132.94592086573 -1132.94592087 1 1.128013559694e+03 -7.316626407513e+03 2.715517494382e+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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 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= 790000000 NMat= 147 IRICut= 367 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 5.72D-14 1.00D-09 XBig12= 2.78D+02 6.31D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 5.72D-14 1.00D-09 XBig12= 5.82D+01 7.35D-01. 147 vectors produced by pass 2 Test12= 5.72D-14 1.00D-09 XBig12= 6.71D-01 5.89D-02. 147 vectors produced by pass 3 Test12= 5.72D-14 1.00D-09 XBig12= 3.88D-03 4.85D-03. 147 vectors produced by pass 4 Test12= 5.72D-14 1.00D-09 XBig12= 8.95D-06 1.94D-04. 126 vectors produced by pass 5 Test12= 5.72D-14 1.00D-09 XBig12= 1.59D-08 7.07D-06. 42 vectors produced by pass 6 Test12= 5.72D-14 1.00D-09 XBig12= 2.44D-11 2.75D-07. 3 vectors produced by pass 7 Test12= 5.72D-14 1.00D-09 XBig12= 3.13D-14 1.43D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 906 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 390.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 370.885 -54.539 421.837 -16.022 -1.484 378.860 374.421 -54.436 428.171 -14.480 -5.698 406.943 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT75445S Tue Oct 8 08:47:14 2024 -19.18657 -19.17392 -19.12908 -14.33591 -10.31991 -10.28849 -10.24971 -10.24288 -10.23606 -10.20670 -10.19754 -10.19439 -10.18574 -10.18514 -10.18504 -10.18101 -10.18093 -10.18085 -10.18003 -10.17977 -10.17819 -10.17488 -10.15472 -10.15374 -10.15296 -10.15290 -1.12565 -1.08767 -1.04196 -0.93519 -0.88571 -0.87911 -0.86218 -0.81405 -0.77165 -0.75809 -0.75544 -0.75246 -0.73632 -0.71539 -0.69881 -0.67121 -0.65620 -0.64263 -0.62573 -0.61488 -0.59483 -0.57249 -0.55991 -0.53683 -0.52012 -0.51772 -0.51060 -0.49471 -0.48912 -0.48442 -0.47904 -0.47468 -0.46854 -0.45623 -0.44777 -0.44339 -0.43575 -0.43042 -0.41803 -0.41705 -0.41137 -0.40752 -0.39882 -0.39529 -0.39112 -0.38850 -0.38277 -0.37951 -0.37708 -0.37584 -0.37285 -0.36899 -0.36674 -0.36494 -0.35904 -0.35822 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0.85314 0.86155 0.86586 0.86719 0.87675 0.88719 0.89117 0.89667 0.90717 0.91530 0.91834 0.92432 0.93113 0.93896 0.94439 0.95472 0.95637 0.96816 0.96928 0.98052 0.98370 0.99327 0.99715 1.00474 1.00964 1.01998 1.02848 1.03047 1.04044 1.04773 1.05534 1.05938 1.07074 1.08241 1.08683 1.09108 1.09831 1.10560 1.10978 1.12388 1.13051 1.13215 1.14207 1.15083 1.16371 1.16743 1.17204 1.17920 1.18007 1.20048 1.20392 1.22733 1.24464 1.26178 1.29035 1.29638 1.30045 1.30854 1.32388 1.33195 1.33566 1.34870 1.35127 1.36301 1.37264 1.39250 1.40017 1.41200 1.41849 1.42439 1.44578 1.45098 1.45257 1.46710 1.48369 1.48984 1.49313 1.49649 1.50034 1.50511 1.51357 1.51662 1.52553 1.52797 1.53124 1.54154 1.55055 1.55277 1.55615 1.56042 1.56853 1.57571 1.57768 1.58470 1.58740 1.59212 1.59797 1.60222 1.61606 1.61720 1.62551 1.63062 1.63635 1.65345 1.65619 1.66159 1.66594 1.67262 1.67557 1.68310 1.68511 1.69188 1.69433 1.70578 1.71030 1.71901 1.72297 1.73542 1.73877 1.74694 1.75044 1.75422 1.76277 1.76707 1.77054 1.77746 1.79037 1.79337 1.80148 1.80661 1.81067 1.82002 1.82520 1.84004 1.84159 1.85523 1.86187 1.87017 1.88393 1.89994 1.91042 1.91868 1.92742 1.92818 1.92952 1.93541 1.93801 1.94131 1.95672 1.95868 1.96317 1.96865 1.97433 1.98542 1.98737 1.99822 2.00477 2.00972 2.01341 2.01882 2.02465 2.02816 2.03437 2.05517 2.05759 2.07421 2.08209 2.08569 2.09190 2.09489 2.10899 2.11402 2.11790 2.12606 2.13726 2.15458 2.17897 2.18290 2.18880 2.20658 2.21278 2.22017 2.23114 2.24882 2.25143 2.27699 2.28336 2.29999 2.32962 2.34169 2.35387 2.36236 2.40413 2.41229 2.41854 2.42015 2.42873 2.43851 2.44535 2.45690 2.46580 2.48678 2.49390 2.50149 2.50700 2.51551 2.52240 2.53581 2.54638 2.55712 2.56833 2.57428 2.59619 2.60201 2.61389 2.62681 2.63266 2.63782 2.64145 2.64606 2.64775 2.65888 2.66752 2.68226 2.68589 2.70024 2.70133 2.71659 2.71995 2.72296 2.73305 2.73659 2.73949 2.74953 2.75566 2.75982 2.76426 2.76976 2.77595 2.77841 2.78484 2.79365 2.80067 2.80895 2.81734 2.82739 2.83222 2.84160 2.84772 2.85389 2.86250 2.86816 2.87654 2.88936 2.89278 2.89679 2.90046 2.91038 2.92419 2.93339 2.93914 2.94078 2.95109 2.96178 2.96603 2.97500 2.99531 3.00658 3.01009 3.04654 3.06363 3.06537 3.08532 3.09259 3.09790 3.10415 3.11386 3.12457 3.13644 3.14545 3.15805 3.17709 3.18040 3.18735 3.19707 3.21330 3.22995 3.23246 3.25792 3.27508 3.32510 3.34550 3.35602 3.37316 3.37523 3.39427 3.40717 3.42908 3.46009 3.52042 3.52515 3.55127 3.55886 3.59711 3.62827 3.62966 3.65505 3.67781 3.69147 3.71203 3.72898 3.73817 3.79570 3.80769 3.82417 3.83919 3.86040 3.86137 3.88023 3.89116 3.90835 3.97952 3.99560 4.00957 4.03027 4.03395 4.04123 4.08230 4.10645 4.14865 4.15913 4.17385 4.18213 4.19509 4.25703 4.27606 4.32497 4.34695 4.57894 4.59959 4.62543 4.84021 4.85690 5.12554 5.13918 5.16057 5.29519 5.42125 5.43295 5.66709 5.88189 5.90152 23.61165 23.64083 23.75975 23.79721 23.82559 23.86147 23.94343 23.95176 23.96068 23.96917 23.97885 23.99689 24.00601 24.01809 24.03252 24.07249 24.07680 24.09247 24.10328 24.18442 24.19482 24.35246 35.87448 49.93351 49.98031 50.03599 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 0.100178 -0.254778 -0.026645 -0.353523 0.242554 0.662800 0.093247 -0.778959 -0.491715 -0.568156 -0.645371 -0.770901 0.844904 0.737387 -0.543848 1.154482 -0.411805 -1.420659 -0.201432 -0.608946 -0.287267 0.019853 0.019591 -0.179534 -0.202216 -0.140953 0.199147 0.189686 0.159125 0.167042 0.154675 0.187747 0.163544 0.160132 0.150438 0.162167 0.161395 0.150111 0.160647 0.263973 0.216245 0.166572 0.174112 0.169132 0.182328 0.172409 0.168542 0.168244 0.164298 -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 0.100178 -0.254778 -0.026645 -0.353523 0.242554 0.662800 0.292395 -0.263106 0.014251 -0.095418 -0.173217 -0.770901 1.108876 0.737387 -0.543848 1.370727 -0.245233 -1.420659 -0.027320 -0.439815 -0.287267 0.202181 0.192000 -0.010991 -0.033972 0.023345 -0.00000 -1.27734363e+00 1.54211544e+00 -6.56145174e-01 3.70884535e+02 -5.45392523e+01 4.21836518e+02 -1.60222799e+01 -1.48415200e+00 3.78859778e+02 -6.8635 -4.5687 -0.0005 0.0004 0.0006 9.1824 22.3855 24.4849 35.6290 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 21.4751 24.2989 35.4216 43.6777 60.2936 61.7567 67.0545 82.2433 100.4282 139.0239 147.8609 162.9138 174.9275 180.8264 192.8559 200.7447 219.7760 228.7706 240.4528 271.7895 276.2027 292.9811 323.1635 332.0043 361.5252 377.8485 388.7776 399.8434 416.4657 423.3686 429.6786 452.4331 454.1455 467.4637 499.6322 511.6813 564.8529 583.1618 608.9356 621.1206 633.4319 647.0301 664.7919 674.2642 704.2827 705.9763 746.1758 762.1967 780.2818 793.8929 810.4047 844.2909 845.8984 855.8785 905.4229 912.8673 927.7866 940.1037 958.1184 965.8726 972.3522 978.6048 981.9487 990.5101 998.0109 1007.0026 1011.8087 1013.3789 1015.3420 1022.0654 1035.6642 1043.0406 1045.3131 1059.9178 1099.8246 1107.5709 1127.9295 1137.2199 1148.2182 1168.9383 1174.8748 1185.7451 1188.4527 1188.7154 1207.1133 1228.7764 1262.9150 1291.9404 1294.0536 1318.5279 1329.3752 1347.1379 1350.9580 1356.0413 1365.5947 1407.6753 1410.9594 1413.3478 1421.6616 1441.9687 1466.7499 1470.6417 1472.0948 1474.5137 1479.5036 1480.6320 1489.0130 1496.1823 1500.1019 1513.7611 1515.3692 1517.7247 1621.5943 1625.8114 1637.4242 1637.8245 1717.0992 2319.4601 3022.1035 3024.9566 3027.1486 3033.0771 3072.1245 3073.9835 3077.6781 3083.4785 3088.5370 3116.1938 3129.6585 3142.6800 3161.4887 3171.2931 3172.2338 3176.1488 3180.3763 3188.4286 3190.7234 3198.2745 3200.7196 3201.3347 3219.9314 5.4985 4.8656 4.7344 3.4505 5.7983 4.0021 6.4522 5.3063 8.6992 3.2413 1.9737 1.7886 1.2947 2.7121 2.0986 1.9911 4.5603 2.5980 1.4396 4.8825 2.7935 2.5123 5.4454 5.4608 2.7740 6.0304 3.1844 3.0148 2.8292 3.0392 4.9274 3.3049 3.0020 3.7817 3.4082 3.0001 5.4679 7.6378 5.7098 5.4557 6.1804 4.0819 3.2442 5.7107 2.3215 2.1055 3.3548 4.6068 1.9589 5.3530 1.9073 1.7049 2.3908 4.8252 1.5949 1.4567 1.4691 2.4519 2.7920 3.7435 1.7722 1.3147 1.4634 1.3604 1.3263 1.3201 2.8685 5.3656 4.4981 1.6220 2.2249 2.0720 1.2777 2.9944 1.5112 1.6386 1.9627 1.8284 2.2627 1.8794 1.1017 1.1511 2.9720 1.1726 2.2394 3.3840 4.6880 3.0583 1.9769 2.0423 2.0670 1.7854 1.2939 2.2312 1.9221 1.3221 1.2578 1.2278 1.2758 1.7079 2.7566 1.0464 1.0450 1.0443 2.0924 1.1088 1.0476 1.0478 1.1216 2.3105 1.2029 2.2924 5.9255 5.9616 5.9580 6.2852 11.6908 12.6642 1.0394 1.0419 1.0419 1.0435 1.0828 1.1020 1.1015 1.0987 1.0978 1.0996 1.0966 1.0966 1.0929 1.0885 1.0867 1.0887 1.0897 1.0919 1.0930 1.0947 1.0968 1.0978 1.0909 0.0015 0.0017 0.0035 0.0039 0.0124 0.0090 0.0171 0.0211 0.0517 0.0369 0.0254 0.0280 0.0233 0.0522 0.0460 0.0473 0.1298 0.0801 0.0490 0.2125 0.1256 0.1271 0.3351 0.3546 0.2136 0.5073 0.2836 0.2840 0.2891 0.3210 0.5360 0.3986 0.3648 0.4869 0.5013 0.4628 1.0279 1.5304 1.2474 1.2401 1.4611 1.0068 0.8447 1.5297 0.6785 0.6183 1.1005 1.5768 0.7027 1.9878 0.7380 0.7160 1.0079 2.0825 0.7704 0.7152 0.7451 1.2767 1.5101 2.0576 0.9872 0.7418 0.8313 0.7864 0.7783 0.7887 1.7302 3.2465 2.7322 0.9983 1.4061 1.3281 0.8225 1.9820 1.0770 1.1843 1.4712 1.3932 1.7576 1.5131 0.8960 0.9536 2.4732 0.9762 1.9226 3.0105 4.4054 3.0076 1.9504 2.0920 2.1522 1.9090 1.3914 2.4173 2.1119 1.5436 1.4753 1.4450 1.5192 2.0923 3.4941 1.3333 1.3343 1.3378 2.6985 1.4322 1.3685 1.3820 1.4871 3.1193 1.6275 3.1112 9.1804 9.2843 9.4119 9.9335 20.3088 40.1424 5.5932 5.6172 5.6253 5.6561 6.0211 6.1352 6.1474 6.1548 6.1700 6.2915 6.3285 6.3814 6.4360 6.4497 6.4429 6.4708 6.4941 6.5401 6.5559 6.5977 6.6205 6.6288 6.6636 0.5622 1.5904 1.3989 0.8376 1.5569 2.3688 0.4491 3.4019 7.1479 6.8408 2.2756 0.4759 0.4162 0.7871 1.6492 1.2132 2.6647 2.2937 1.1356 9.4772 0.4211 3.1153 2.4017 19.2732 2.0657 1.6500 3.8314 4.6051 3.8198 2.2064 14.8484 1.3131 1.7388 12.8151 24.7968 6.7723 12.2562 1.0930 10.1988 2.1647 0.6162 10.3376 30.3063 6.4659 74.4678 54.3199 5.1836 7.6327 122.8309 38.1678 53.5617 48.8685 67.2528 17.0640 61.8618 17.0364 12.6371 7.1227 65.3446 95.5837 3.6532 18.6298 9.2680 0.1320 1.6080 0.9887 42.1514 10.2174 7.0981 6.9191 137.4011 21.0939 8.5453 545.5093 16.7222 29.5716 193.2026 43.7974 233.3281 41.8034 1.4110 12.2181 34.8080 23.2097 57.1295 48.8892 809.0443 1.2828 37.1612 14.4581 4.0007 4.2288 14.7040 18.6719 27.1185 1.4083 12.0515 6.3268 37.9719 157.2185 67.6705 2.1552 1.5736 10.9878 10.4343 26.6068 4.9333 17.4826 43.5727 259.1106 2.4638 53.5994 243.7160 10.9017 27.7560 44.9182 699.7937 37.9327 16.3286 54.6856 86.7684 63.6082 11.0384 12.3440 90.9439 10.7798 57.8616 31.3035 44.3313 16.4790 24.2603 4.9057 0.6745 2.4282 11.2367 10.4092 25.3783 7.9775 7.1571 1.6922 3.3834 -0.02 -0.01 0.05 0.01 -0.10 0.05 -0.09 0.01 -0.01 0.08 0.20 0.10 0.06 -0.04 -0.06 0.04 -0.01 -0.08 -0.00 -0.03 -0.03 0.11 -0.09 -0.04 0.07 -0.02 -0.09 0.01 0.04 -0.13 0.06 -0.02 -0.08 -0.00 -0.05 0.03 0.01 0.01 0.07 -0.04 0.00 0.01 0.04 0.11 0.09 -0.04 0.00 0.03 -0.10 -0.00 -0.08 -0.09 0.00 -0.03 -0.15 -0.00 -0.14 -0.15 -0.00 -0.12 -0.03 0.01 0.04 0.05 -0.01 0.02 -0.05 0.02 0.10 0.11 -0.01 0.07 0.01 0.02 0.14 0.09 0.00 0.13 -0.03 -0.00 -0.03 0.11 -0.09 -0.02 0.12 -0.10 -0.01 0.14 -0.10 -0.08 0.02 0.01 -0.11 0.07 -0.05 -0.05 0.12 -0.02 -0.12 -0.02 0.06 -0.13 -0.02 0.05 -0.13 0.05 0.05 -0.17 0.10 -0.01 -0.12 0.08 -0.06 -0.04 0.02 -0.00 -0.08 0.03 -0.04 0.13 0.00 0.00 0.10 -0.11 -0.00 -0.10 -0.20 -0.00 -0.21 -0.19 -0.00 -0.17 0.07 -0.02 -0.02 -0.11 0.03 0.11 0.18 -0.03 0.06 -0.00 0.03 0.19 0.14 0.00 0.17 0.00 -0.08 0.01 -0.04 -0.09 0.03 -0.14 -0.00 -0.03 0.02 -0.13 -0.04 0.13 -0.01 0.02 0.07 0.07 0.01 0.04 -0.02 0.02 0.14 -0.06 0.01 0.23 -0.01 0.02 0.08 0.15 0.00 0.02 0.10 0.00 -0.01 -0.07 0.02 0.01 -0.06 -0.01 -0.00 -0.02 0.01 0.01 -0.10 -0.02 -0.06 -0.03 -0.00 0.04 0.02 0.04 -0.08 0.00 0.01 0.02 0.05 0.05 -0.04 0.04 0.03 -0.11 0.01 -0.02 -0.16 -0.02 -0.02 -0.03 0.08 -0.04 -0.13 0.01 -0.03 0.00 0.11 -0.04 -0.05 0.07 -0.04 0.05 -0.02 0.01 0.15 -0.09 0.00 0.10 -0.07 0.02 0.17 -0.04 0.00 0.19 0.03 0.01 0.25 -0.12 0.06 0.33 0.04 0.01 0.02 0.18 -0.00 0.11 0.12 0.01 0.13 0.20 0.00 0.08 0.16 -0.01 0.02 0.03 0.02 -0.06 0.14 -0.00 0.02 -0.05 -0.04 -0.09 -0.05 -0.02 0.08 0.02 0.05 0.05 0.08 0.07 -0.05 0.07 0.04 -0.22 -0.06 0.00 0.01 0.10 -0.04 -0.17 -0.02 -0.02 0.06 0.16 -0.06 -0.03 0.10 -0.04 -0.01 0.01 -0.02 -0.03 -0.03 -0.00 -0.15 0.00 -0.13 -0.07 -0.09 -0.02 -0.03 -0.02 -0.05 -0.03 -0.02 0.00 -0.01 0.00 -0.02 -0.07 -0.05 -0.08 -0.02 0.00 -0.09 -0.01 -0.00 0.02 -0.05 -0.06 0.04 -0.02 -0.01 -0.01 -0.01 0.01 -0.01 0.02 0.02 0.03 -0.04 -0.04 -0.02 -0.06 0.01 -0.06 0.11 0.05 0.14 -0.05 0.02 -0.04 0.11 0.06 0.16 0.04 0.05 0.07 -0.04 0.01 -0.05 0.10 -0.00 -0.08 -0.07 0.04 0.04 0.21 -0.00 -0.00 0.03 0.04 0.12 0.17 0.02 0.10 0.02 0.03 -0.02 -0.07 -0.03 -0.12 -0.06 -0.07 -0.05 -0.09 -0.08 -0.09 0.01 0.03 -0.07 -0.02 0.02 -0.13 -0.05 -0.02 -0.10 0.00 0.00 0.06 0.01 0.02 0.00 -0.02 -0.02 0.02 -0.07 -0.09 0.04 -0.07 -0.07 0.02 -0.03 -0.06 0.07 -0.00 0.03 -0.05 -0.12 0.00 -0.15 0.17 0.06 0.21 0.18 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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:.109,2.0854,.8944;.6803,2.4482,-1.264;-1.8945,-2.2336,-.8569;-2.3658,3.1246,2.8514;2.6767,.0613,-.45;3.5271,1.3035,-.5384;2.2226,1.3701,.2622;1.9086,-.434,-1.663;3.0478,-1.0833,.4773;4.7983,1.4084,.2924;3.6738,2.0448,-1.8576;.9914,2.0318,-.1674;-1.2327,2.484,.576;-2.0303,1.3817,-.1183;-1.8502,2.8429,1.8582;-1.5667,.068,-.1068;-3.2236,1.7149,-.7591;-2.3142,-.917,-.7496;-3.9608,.7144,-1.3904;-3.5128,-.6039,-1.3886;-.9979,-2.7837,.0595;-1.1745,-2.6487,1.4354;.0372,-3.553,-.4629;-.2823,-3.2868,2.2959;.9146,-4.1966,.4083;.762,-4.0618,1.7882;2.3261,1.3376,1.3396;1.0485,-1.0278,-1.3432;1.5432,.3622,-2.3074;2.5577,-1.0829,-2.2597;3.5552,-.7538,1.3833;2.1461,-1.6255,.7747;3.7023,-1.7902,-.0438;5.0825,2.4595,.4015;4.6931,.988,1.2923;5.6201,.8895,-.2116;4.5147,1.6191,-2.4147;2.7902,2.0022,-2.4878;3.8999,3.0988,-1.6696;-1.2223,3.3803,-.0504;-.6357,-.1842,.3798;-3.57,2.7421,-.7652;-4.8888,.9623,-1.8919;-4.0721,-1.3894,-1.8821;-1.9922,-2.054,1.8234;.147,-3.6361,-1.5372;-.4116,-3.182,3.367;1.7253,-4.7923,.0047;1.4514,-4.5547,2.4636; Gaussian 16 8-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 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 326.24029999999976 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:.109,2.0854,.8944;.6803,2.4482,-1.264;-1.8945,-2.2336,-.8569;-2.3658,3.1246,2.8514;2.6767,.0613,-.45;3.5271,1.3035,-.5384;2.2226,1.3701,.2622;1.9086,-.434,-1.663;3.0478,-1.0833,.4773;4.7983,1.4084,.2924;3.6738,2.0448,-1.8576;.9914,2.0318,-.1674;-1.2327,2.484,.576;-2.0303,1.3817,-.1183;-1.8502,2.8429,1.8582;-1.5667,.068,-.1068;-3.2236,1.7149,-.7591;-2.3142,-.917,-.7497;-3.9608,.7144,-1.3904;-3.5128,-.6039,-1.3886;-.998,-2.7837,.0595;-1.1745,-2.6487,1.4354;.0372,-3.553,-.4629;-.2823,-3.2868,2.2959;.9146,-4.1966,.4083;.762,-4.0618,1.7882;2.3261,1.3376,1.3396;1.0485,-1.0278,-1.3432;1.5432,.3622,-2.3074;2.5577,-1.0829,-2.2597;3.5552,-.7538,1.3833;2.1461,-1.6255,.7747;3.7023,-1.7902,-.0438;5.0825,2.4595,.4015;4.6931,.988,1.2923;5.6201,.8895,-.2116;4.5147,1.6191,-2.4147;2.7902,2.0022,-2.4878;3.8999,3.0988,-1.6696;-1.2223,3.3803,-.0504;-.6357,-.1842,.3798;-3.57,2.7421,-.7652;-4.8888,.9623,-1.8919;-4.0721,-1.3894,-1.8821;-1.9922,-2.054,1.8234;.147,-3.6361,-1.5372;-.4116,-3.182,3.367;1.7253,-4.7923,.0047;1.4514,-4.5547,2.4636; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Fenpropathrin CONF5 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 16 16 16 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 2340.1913352393 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 -0.0586446341 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.262052 0.000000 5.072972 5.358611 0.000000 3.321766 5.164591 6.533326 0.000000 3.535166 3.216373 5.131069 6.760857 0.000000 3.787925 3.152958 6.481218 7.038049 1.507961 0.000000 2.319211 2.422849 5.584752 5.552963 1.557646 1.532097 0.000000 4.015787 3.158270 4.283949 7.163385 1.518783 2.627331 2.657018 0.000000 4.341872 4.594423 5.246862 7.256067 1.519156 2.637831 2.597419 2.510052 0.000000 4.776029 4.523400 7.705741 7.798576 2.620494 1.522222 2.576163 3.945658 3.050751 0.000000 4.503716 3.078303 7.093108 7.734184 2.628671 1.520333 2.656130 3.049265 3.953346 2.508421 0.000000 1.381693 1.213527 5.195947 4.645238 2.608211 2.664216 1.462278 3.026258 3.787966 3.884890 3.170520 0.000000 1.435398 2.654585 4.974602 2.621373 4.712235 5.029104 3.643949 4.836905 5.573007 6.132733 5.494505 2.388293 0.000000 2.469302 3.130136 3.692461 3.459705 4.899903 5.573859 4.269913 4.604121 5.676133 6.841002 6.000169 3.091282 1.527507 0.000000 2.311074 4.038267 5.757135 1.153974 5.792882 6.085200 4.615632 6.104557 6.427525 6.979411 6.705155 3.582708 1.467671 2.464569 0.000000 2.807227 3.471818 2.442804 4.328168 4.257211 5.259244 4.023723 3.840744 4.791700 6.516831 5.868201 3.225572 2.532757 1.393162 3.412042 0.000000 3.738656 4.004166 4.167323 3.969780 6.135378 6.766853 5.551839 5.636854 6.977770 8.096313 6.992115 4.268130 2.517476 1.394839 3.163682 2.425501 0.000000 4.193975 4.533912 1.386076 5.413409 5.094711 6.252721 5.180485 4.347417 5.503156 7.555222 6.771732 4.467872 3.807036 2.400635 4.599230 1.393616 2.784536 0.000000 4.864464 4.955965 3.639368 5.132882 6.735454 7.559183 6.433888 5.986862 7.472642 8.946195 7.763666 5.268338 3.800062 2.406281 4.420233 2.792321 1.393875 2.404801 0.000000 5.055886 5.187790 2.357400 5.761564 6.295454 7.343100 6.286205 5.430985 6.837588 8.714874 7.673501 5.359697 4.312026 2.784609 5.018617 2.425198 2.420083 1.393808 1.392404 0.000000 5.062664 5.651624 1.395063 6.676363 4.675096 6.126867 5.259925 4.115393 4.408388 7.157103 6.986773 5.215197 5.298112 4.295075 5.968257 2.912579 5.085344 2.423227 4.808059 3.629419 0.000000 4.934804 6.058542 2.438291 6.062667 5.072559 6.451462 5.391452 4.900125 4.603985 7.310358 7.508639 5.400744 5.204464 4.403471 5.549181 3.148468 5.296755 3.012048 5.201856 4.198037 1.393709 0.000000 5.799954 6.088494 2.372208 7.832615 4.475554 5.980856 5.434961 3.830274 4.005897 6.917680 6.819514 5.673479 6.255962 5.361383 7.060986 3.976264 6.202494 3.544016 5.920701 4.707012 1.391502 2.426840 0.000000 5.565812 6.818333 3.694358 6.764371 5.244528 6.604190 5.665417 5.348968 4.387712 7.202154 7.831233 5.998180 6.096167 5.538846 6.342226 4.321746 6.557539 4.361226 6.567356 5.586521 2.401346 1.394159 2.789915 0.000000 6.352147 6.856039 3.653142 8.386359 4.687404 6.162171 5.720194 4.408642 3.774632 6.820016 7.190482 6.255496 7.019242 6.329909 7.700771 4.960780 7.309848 4.745817 7.150072 5.978151 2.403347 2.795639 1.393999 2.413115 0.000000 6.246077 7.190429 4.170760 7.909364 5.067111 6.468776 5.828156 5.136794 3.976782 6.960770 7.685129 6.403845 6.949456 6.408024 7.382636 5.105748 7.466131 5.078721 7.431002 6.349944 2.778303 2.423048 2.418986 1.395956 1.394809 0.000000 2.381799 3.274240 5.949043 5.243339 2.225821 2.229508 1.082823 3.511172 2.669333 2.685790 3.541018 2.129402 3.816053 4.594077 4.469495 4.342546 5.945230 5.566016 6.882271 6.730874 5.447246 5.306043 5.692623 5.394727 5.786799 5.639234 0.000000 3.947441 3.496359 3.217424 6.818765 2.152920 3.496577 3.115444 1.093017 2.704548 4.761440 4.074029 3.278320 4.606561 4.097014 5.799526 3.093346 5.110248 3.416552 5.303819 4.581171 3.039549 3.910270 2.859083 4.485211 3.623153 4.369531 3.798017 0.000000 3.908761 2.486886 4.545315 7.037379 2.196707 2.819829 2.842646 1.087521 3.479688 4.295295 2.751918 2.769812 4.530114 4.312954 5.917898 3.821046 5.191256 4.352311 5.590893 5.228790 4.685769 5.519106 4.582486 6.151257 5.343535 6.079145 3.855542 1.762534 0.000000 5.097374 4.121227 4.807762 8.250322 2.144416 3.097908 3.534056 1.094763 2.780526 4.211866 3.345085 4.066021 5.927180 5.631169 7.197157 4.792727 6.595690 5.103337 6.817381 6.151371 4.573248 5.480485 3.960222 5.803124 4.417429 5.337054 4.343652 1.766549 1.766316 0.000000 4.491895 5.052361 6.075158 7.228845 2.190284 2.815385 2.746621 3.477613 1.089455 2.722249 4.283725 4.091196 5.836058 6.165516 6.510069 5.397217 7.525753 6.247141 8.144903 7.593580 5.157899 5.095470 4.860088 4.687749 4.447029 4.348415 2.426276 3.713856 4.349209 3.791422 0.000000 4.235026 4.785383 4.399827 6.872706 2.150983 3.494316 3.040091 2.723714 1.093360 4.058467 4.768028 3.949318 5.323904 5.223352 6.091933 4.174934 6.507284 4.766614 6.888917 6.143826 3.426081 3.536996 3.113613 3.312256 2.874280 2.979690 3.021828 2.459190 3.716731 3.109899 1.765148 0.000000 5.367744 5.346494 5.672856 8.328225 2.155243 3.137849 3.502958 2.770990 1.095237 3.397872 4.242420 4.687436 6.557970 6.552021 7.477542 5.587369 7.795179 6.120379 8.173639 7.434534 4.805160 5.168003 4.088506 4.856990 3.710266 4.142659 3.686587 3.051564 3.797174 2.592374 1.769866 1.765961 0.000000 5.011913 4.706740 8.502216 7.869054 3.502048 2.153875 3.063577 4.765293 4.086254 1.094297 2.694461 4.152567 6.317726 7.212811 7.094519 7.084490 8.419819 8.212067 9.382825 9.298838 8.036175 8.143333 7.896393 8.086410 7.853375 7.944655 3.120394 5.610592 4.925853 5.099498 3.690839 5.044704 4.490384 0.000000 4.730433 4.976894 7.641593 7.538165 2.821389 2.193337 2.703813 4.302241 2.767937 1.089811 3.475372 4.113757 6.153581 6.881082 6.824672 6.479894 8.210417 7.543296 9.064287 8.778259 6.937794 6.904708 6.736378 6.635892 6.475970 6.418696 2.393178 4.928748 4.824105 4.633041 2.082527 3.685807 3.238104 1.763724 0.000000 5.746840 5.285673 8.163315 8.840382 3.067018 2.158404 3.463908 4.199215 3.314141 1.094840 2.798594 4.767771 7.079833 7.666817 7.994106 7.234368 8.898998 8.155180 9.654702 9.328736 7.573953 7.835767 7.139225 7.652945 6.956648 7.219179 3.668482 5.084906 4.614324 4.178893 3.083563 4.400775 3.299610 1.769082 1.769445 0.000000 5.529745 4.088241 7.638528 8.794283 3.108846 2.143663 3.532934 3.401674 4.221163 2.730091 1.094838 4.199295 6.536451 6.940227 7.763206 6.686921 7.913969 7.472468 8.584876 8.392514 7.476284 8.087295 7.113903 8.322720 7.399450 8.001190 4.354777 4.490893 3.228146 3.339748 4.579989 5.129273 4.231343 2.993300 3.764624 2.570574 0.000000 4.316868 2.479526 6.522886 7.506734 2.816490 2.198061 2.878268 2.718875 4.287040 3.480635 1.086164 2.936104 5.079666 5.407110 6.413099 5.328454 6.263896 6.131701 6.959705 6.908494 6.613882 7.262345 6.522231 7.765124 7.094412 7.692180 3.912317 3.677553 2.068119 3.102205 4.813190 4.921279 4.602979 3.716470 4.351942 3.798375 1.768055 0.000000 4.687467 3.309585 7.916443 7.726512 3.494289 2.154503 3.087690 4.055325 4.777614 2.741208 1.094253 3.443006 5.636023 6.365731 6.750906 6.442954 7.313572 7.455752 8.219053 8.290767 7.847450 8.271951 7.786101 8.601852 8.151876 8.548521 3.825476 5.026521 3.667415 4.431252 4.927707 5.600854 5.156057 2.469191 3.722655 3.156875 1.767148 1.761667 0.000000 2.083676 2.441605 5.711264 3.129500 5.135841 5.206551 4.000710 5.191483 6.199696 6.344519 5.387100 2.594693 1.093643 2.156892 2.079913 3.330690 2.698398 4.488671 4.049947 4.786606 6.169072 6.209635 7.058854 7.130199 7.885885 7.918505 4.323841 5.124410 4.674473 6.252152 6.478527 6.089770 7.140407 6.387687 6.520574 7.283403 6.450123 4.892809 5.379338 0.000000 2.443510 3.370975 2.704419 4.477839 3.423484 4.514983 3.255661 3.272401 3.792867 5.663203 5.342842 2.803167 2.741226 2.155286 3.581138 1.080385 3.406041 2.151779 3.872664 3.403094 2.644033 2.734682 3.537144 3.663656 4.301579 4.355724 3.465408 2.552813 3.502421 4.239361 4.346838 3.157782 4.645008 6.299805 5.531947 6.374745 6.130804 4.973911 5.962344 3.638037 0.000000 4.089068 4.289603 5.251059 3.830946 6.804922 7.245044 6.040879 6.396012 7.744254 8.539660 7.358842 4.654943 2.707101 2.154042 3.138447 3.405543 1.084099 3.868612 2.157590 3.404127 6.150622 6.296198 7.261664 7.518471 8.344791 8.460417 6.416121 5.989787 5.846990 7.376562 8.222333 7.356746 8.599326 8.735426 8.694223 9.391323 8.327324 6.630760 7.532908 2.535776 4.299407 0.000000 5.831207 5.798042 4.500146 5.791427 7.754184 8.530898 7.441676 6.943118 8.531583 9.940325 8.630815 6.220515 4.666171 3.390074 5.180061 3.875935 2.150006 3.386000 1.083621 2.144778 5.742798 6.156860 6.833428 7.537461 8.098530 8.409290 7.914422 6.285988 6.473256 7.731053 9.218142 7.956018 9.208606 10.340643 10.097183 10.642652 9.440849 7.771931 9.047369 4.762500 4.956265 2.485242 0.000000 6.104520 6.139638 2.550615 6.759761 7.049941 8.173462 7.199742 6.060527 7.506904 9.551978 8.473119 6.347010 5.395153 3.867680 6.069527 3.398914 3.408489 2.143755 2.163411 1.083228 3.894127 4.581205 4.856053 5.951307 6.163918 6.631761 7.665022 5.161589 5.897506 6.647676 8.321232 6.766141 7.998786 10.190022 9.620694 10.095709 9.114131 7.678607 9.151079 5.850411 4.286915 4.309218 2.489572 0.000000 4.734179 6.078143 2.688071 5.292867 5.607210 6.878459 5.650285 5.476830 5.306187 7.774464 7.902732 5.436815 4.767133 3.946562 4.899066 2.899930 4.731808 2.831456 4.676346 3.838197 2.152251 1.082960 3.404782 2.160307 3.878536 3.408484 5.512162 4.508485 5.949823 6.190039 5.714674 4.290563 5.998551 8.511448 7.363976 8.411447 8.590206 7.609855 8.571392 5.799631 2.723992 5.673869 5.593967 4.300964 0.000000 6.216894 6.113691 2.568549 8.442817 4.609996 6.068078 5.710311 3.656852 4.357674 7.101309 6.694266 5.891899 6.619984 5.650825 7.582529 4.324648 6.371728 3.751188 5.985142 4.754972 2.141739 3.399667 1.083089 3.872797 2.165307 3.408446 6.145040 2.766453 4.304493 3.585035 5.334093 3.658373 4.275179 8.079222 7.074941 7.224482 6.889315 6.299200 7.711042 7.301718 4.025224 7.422497 6.828651 4.792406 4.286346 0.000000 5.842136 7.371423 4.576016 6.622564 5.884403 7.133408 6.107405 6.183572 4.972184 7.593946 8.444354 6.453279 6.369226 5.966148 6.375403 4.895353 6.993696 5.069278 7.100162 6.235358 3.382610 2.144210 3.873958 1.084053 3.397425 2.155023 5.659678 5.381374 6.970093 6.699528 5.056351 3.960420 5.522217 8.414660 6.910195 8.109611 8.985925 8.450238 9.132659 7.443147 4.237991 7.883264 8.054676 6.645732 2.480614 4.956800 0.000000 7.120887 7.424689 4.515727 9.355116 4.966851 6.379634 6.187786 4.670108 3.965962 6.926389 7.349211 6.865627 7.875277 7.227547 8.632255 5.871250 8.210833 5.648424 8.037478 6.849850 3.384281 3.879510 2.145718 3.397934 1.083888 2.154614 6.302246 4.055378 5.652246 4.424967 4.643097 3.286108 3.594898 8.001070 6.623991 6.892011 7.398619 7.315165 8.354747 8.688070 5.191217 9.241208 8.969883 6.982030 4.962395 2.491025 4.297048 0.000000 6.953792 7.970536 5.254301 8.584464 5.594429 6.902052 6.367387 5.849622 4.306289 7.174536 8.195427 7.107442 7.765929 7.350415 8.123506 6.089725 8.458627 6.143099 8.479866 7.422285 3.861998 3.403702 3.401121 2.154317 2.154156 1.083709 6.061937 5.205075 6.851763 5.965473 4.476529 3.451809 4.358402 8.163089 6.526957 7.360326 8.443711 8.324730 9.036278 8.742588 5.272447 9.427746 9.466043 7.707938 4.303647 4.307146 2.484193 2.485473 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:-.4772,-1.9515,1.0699;-1.2652,-2.3259,-1.0171;2.4288,1.5531,-1.1679;1.781,-3.433,3.0038;-2.5355,.5512,-.3433;-3.6757,-.4333,-.2764;-2.3795,-.7693,.468;-1.7506,.734,-1.6306;-2.5427,1.8229,.4876;-4.8735,-.1413,.6165;-4.0929,-1.2147,-1.5121;-1.3868,-1.7575,.0482;.6961,-2.7058,.731;1.6975,-1.9047,-.0989;1.2877,-3.1082,2.0124;1.5821,-.5194,-.1906;2.7223,-2.5836,-.7581;2.509,.1857,-.956;3.6439,-1.86,-1.5131;3.5441,-.475,-1.6154;1.7637,2.3865,-.2683;1.9925,2.3207,1.1049;.9234,3.352,-.8142;1.3499,3.2333,1.9403;.2973,4.267,.0307;.5033,4.2078,1.409;-2.3988,-.6255,1.5411;-.749,1.1101,-1.4069;-1.6419,-.1781,-2.2129;-2.2536,1.4784,-2.2563;-3.0548,1.7083,1.4424;-1.5155,2.1368,.6922;-3.0311,2.6305,-.068;-5.4057,-1.0717,.8366;-4.5987,.3163,1.5667;-5.5698,.5297,.1029;-4.8346,-.6327,-2.0687;-3.2715,-1.4511,-2.1822;-4.5645,-2.1566,-1.2157;.4178,-3.6163,.1928;.7797,.0018,.3111;2.7971,-3.6625,-.6828;4.4435,-2.3775,-2.0299;4.2491,.0983,-2.2051;2.6578,1.5685,1.5103;.7662,3.3747,-1.8856;1.5203,3.1844,3.0098;-.3621,5.017,-.3906;.0075,4.9136,2.065; 0.2162955 0.1980358 0.1326177 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= 1.03D-06 NBF= 710 NBsUse= 708 1.00D-06 EigRej= 8.78D-07 NBFU= 708 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. 1 Closed 1 1 1 -1132.94592086567 -1132.94592087 1 1.128013558834e+03 -7.316626404418e+03 2.715517492146e+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. PT568.600S Tue Oct 8 08:48:27 2024 -19.18657 -19.17392 -19.12908 -14.33591 -10.31991 -10.28849 -10.24971 -10.24288 -10.23606 -10.20670 -10.19754 -10.19439 -10.18574 -10.18514 -10.18504 -10.18101 -10.18093 -10.18085 -10.18003 -10.17977 -10.17819 -10.17488 -10.15472 -10.15374 -10.15296 -10.15290 -1.12565 -1.08767 -1.04196 -0.93519 -0.88571 -0.87911 -0.86218 -0.81405 -0.77165 -0.75809 -0.75544 -0.75246 -0.73632 -0.71539 -0.69881 -0.67121 -0.65620 -0.64263 -0.62573 -0.61488 -0.59483 -0.57249 -0.55991 -0.53683 -0.52012 -0.51772 -0.51060 -0.49471 -0.48912 -0.48442 -0.47904 -0.47468 -0.46854 -0.45623 -0.44777 -0.44339 -0.43575 -0.43042 -0.41803 -0.41705 -0.41137 -0.40752 -0.39882 -0.39529 -0.39112 -0.38850 -0.38277 -0.37951 -0.37708 -0.37584 -0.37285 -0.36899 -0.36674 -0.36494 -0.35904 -0.35822 -0.34971 -0.33979 -0.32836 -0.32543 -0.29933 -0.28059 -0.27491 -0.26777 -0.26382 -0.26254 -0.23343 -0.03788 -0.02862 -0.02041 -0.01965 -0.00976 -0.00452 0.00287 0.01173 0.01532 0.01754 0.01973 0.02846 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1.96317 1.96865 1.97433 1.98542 1.98737 1.99822 2.00477 2.00972 2.01341 2.01882 2.02465 2.02816 2.03437 2.05517 2.05759 2.07421 2.08209 2.08569 2.09190 2.09489 2.10899 2.11402 2.11790 2.12606 2.13726 2.15458 2.17897 2.18290 2.18880 2.20658 2.21278 2.22017 2.23114 2.24882 2.25143 2.27699 2.28336 2.29999 2.32962 2.34169 2.35387 2.36236 2.40413 2.41229 2.41854 2.42015 2.42873 2.43851 2.44535 2.45690 2.46580 2.48678 2.49390 2.50149 2.50700 2.51551 2.52240 2.53581 2.54638 2.55712 2.56833 2.57428 2.59619 2.60201 2.61389 2.62681 2.63266 2.63782 2.64145 2.64606 2.64775 2.65888 2.66752 2.68226 2.68589 2.70024 2.70133 2.71659 2.71995 2.72296 2.73305 2.73659 2.73949 2.74953 2.75566 2.75982 2.76426 2.76976 2.77595 2.77841 2.78484 2.79365 2.80067 2.80895 2.81734 2.82739 2.83222 2.84160 2.84772 2.85389 2.86250 2.86816 2.87654 2.88936 2.89278 2.89679 2.90046 2.91038 2.92419 2.93339 2.93914 2.94078 2.95109 2.96178 2.96603 2.97500 2.99531 3.00658 3.01009 3.04654 3.06363 3.06537 3.08532 3.09259 3.09790 3.10415 3.11386 3.12457 3.13644 3.14545 3.15805 3.17709 3.18040 3.18735 3.19707 3.21330 3.22995 3.23246 3.25792 3.27508 3.32510 3.34550 3.35602 3.37316 3.37523 3.39427 3.40717 3.42908 3.46009 3.52042 3.52515 3.55127 3.55886 3.59711 3.62827 3.62966 3.65505 3.67781 3.69147 3.71203 3.72898 3.73817 3.79570 3.80769 3.82417 3.83919 3.86040 3.86137 3.88023 3.89116 3.90835 3.97952 3.99560 4.00957 4.03027 4.03395 4.04123 4.08230 4.10645 4.14865 4.15913 4.17385 4.18213 4.19509 4.25703 4.27606 4.32497 4.34695 4.57894 4.59959 4.62543 4.84021 4.85690 5.12554 5.13918 5.16057 5.29519 5.42125 5.43295 5.66709 5.88189 5.90152 23.61165 23.64083 23.75975 23.79721 23.82559 23.86147 23.94343 23.95176 23.96068 23.96917 23.97885 23.99689 24.00601 24.01809 24.03252 24.07249 24.07680 24.09247 24.10328 24.18442 24.19482 24.35246 35.87449 49.93351 49.98031 50.03599 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 0.100178 -0.254778 -0.026645 -0.353523 0.242554 0.662800 0.093247 -0.778959 -0.491714 -0.568156 -0.645371 -0.770901 0.844903 0.737386 -0.543848 1.154482 -0.411805 -1.420659 -0.201432 -0.608946 -0.287267 0.019853 0.019591 -0.179534 -0.202216 -0.140953 0.199147 0.189686 0.159125 0.167042 0.154675 0.187747 0.163544 0.160132 0.150438 0.162167 0.161395 0.150111 0.160647 0.263973 0.216245 0.166572 0.174112 0.169132 0.182328 0.172409 0.168542 0.168244 0.164298 -0.00000 -3.2467 3.9197 -1.6678 5.3559 -145.8338 -155.8353 -168.1740 -7.3061 -12.2044 14.2226 10.7805 0.7790 -11.5596 -7.3061 -12.2044 14.2226 -35.6255 26.6050 -47.2774 -34.9085 -14.5451 -34.8605 -25.4557 79.8872 -42.3727 53.4337 -5505.2635 -4876.1951 -1815.8942 -45.7507 -165.7841 -118.8894 202.7474 -124.2159 233.7578 -1854.7584 -1233.9631 -1272.8760 106.5101 -152.6816 104.4368 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA APULGAR 2024-10-08T00:00:00.000 0 Wavefunction FenpropathrinCONF5 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1132.9459209 RMSD=4.480e-09 Dipole=1.6004692,-1.2247028,-0.6155094 Quadrupole=11.2110986,-3.1552863,-8.0558123,-2.1959236,10.8619366,-8.3543041 PG=C01 [X(C22H23N1O3)] 0 0.1089670143 2.0854293993 0.8944385402 0 0.6803233828 2.4481921647 -1.2639952052 0 -1.8945000592 -2.2336071178 -0.8568727389 0 -2.3657850255 3.1246394416 2.851419887 0 2.676659899 0.0613428481 -0.4499658174 0 3.5271221707 1.3034516941 -0.5384254154 0 2.2225795564 1.3701013442 0.2622298929 0 1.90860625 -0.4339558449 -1.6630091506 0 3.0478102225 -1.0833306152 0.4772912356 0 4.7982809764 1.408406677 0.2924178148 0 3.6737886661 2.0448086951 -1.857625818 0 0.991409249 2.0318379768 -0.1673987874 0 -1.2327345782 2.4839636469 0.5760462489 0 -2.0303292984 1.3816800048 -0.1182805162 0 -1.8502301766 2.8429101941 1.8581991378 0 -1.5666958786 0.0679775277 -0.1068424665 0 -3.2236062968 1.7148730299 -0.7590996089 0 -2.3142484093 -0.9169744925 -0.7496495803 0 -3.9607588342 0.7144225364 -1.3904422635 0 -3.5127765796 -0.6039465736 -1.3885887836 0 -0.9979495117 -2.7836820628 0.0595419788 0 -1.1745349951 -2.6487292649 1.4354161522 0 0.0371698617 -3.5530049459 -0.4629013219 0 -0.2822664058 -3.286835587 2.2958556256 0 0.9146386519 -4.1966362065 0.4083161603 0 0.7619504839 -4.0617928849 1.7881692619 0 2.3260650135 1.3375860849 1.3396056318 0 1.0485171627 -1.027823183 -1.3432371311 0 1.5431629033 0.3622039781 -2.3074339865 0 2.5577386617 -1.0828675714 -2.2597064616 0 3.5552136593 -0.7538481496 1.3833240428 0 2.1461288412 -1.6255105617 0.774693982 0 3.7022533772 -1.7902176427 -0.0438212338 0 5.0825319086 2.4594972865 0.4014876417 0 4.6930935981 0.9879527251 1.2923393132 0 5.6201064875 0.8895411956 -0.2116210695 0 4.5146525255 1.6190529388 -2.414717196 0 2.7901598629 2.0021971857 -2.4878129045 0 3.8998747314 3.0988149423 -1.6696234822 0 -1.2222583065 3.3803292914 -0.0504312821 0 -0.6356610032 -0.1842381415 0.3797722877 0 -3.5700250641 2.7421159636 -0.7651571995 0 -4.8888075536 0.9623393243 -1.891937883 0 -4.0721170465 -1.3894443727 -1.8820614592 0 -1.9921725967 -2.0539755528 1.8234104938 0 0.1469990365 -3.6360613026 -1.5372016236 0 -0.4116021464 -3.181995659 3.3670472083 0 1.7252575023 -4.7922875207 0.0046952727 0 1.4513840167 -4.5546716419 2.4635785029 Gaussian 16 8-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 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 326.24029999999976 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:.109,2.0854,.8944;.6803,2.4482,-1.264;-1.8945,-2.2336,-.8569;-2.3658,3.1246,2.8514;2.6767,.0613,-.45;3.5271,1.3035,-.5384;2.2226,1.3701,.2622;1.9086,-.434,-1.663;3.0478,-1.0833,.4773;4.7983,1.4084,.2924;3.6738,2.0448,-1.8576;.9914,2.0318,-.1674;-1.2327,2.484,.576;-2.0303,1.3817,-.1183;-1.8502,2.8429,1.8582;-1.5667,.068,-.1068;-3.2236,1.7149,-.7591;-2.3142,-.917,-.7497;-3.9608,.7144,-1.3904;-3.5128,-.6039,-1.3886;-.998,-2.7837,.0595;-1.1745,-2.6487,1.4354;.0372,-3.553,-.4629;-.2823,-3.2868,2.2959;.9146,-4.1966,.4083;.762,-4.0618,1.7882;2.3261,1.3376,1.3396;1.0485,-1.0278,-1.3432;1.5432,.3622,-2.3074;2.5577,-1.0829,-2.2597;3.5552,-.7538,1.3833;2.1461,-1.6255,.7747;3.7023,-1.7902,-.0438;5.0825,2.4595,.4015;4.6931,.988,1.2923;5.6201,.8895,-.2116;4.5147,1.6191,-2.4147;2.7902,2.0022,-2.4878;3.8999,3.0988,-1.6696;-1.2223,3.3803,-.0504;-.6357,-.1842,.3798;-3.57,2.7421,-.7652;-4.8888,.9623,-1.8919;-4.0721,-1.3894,-1.8821;-1.9922,-2.054,1.8234;.147,-3.6361,-1.5372;-.4116,-3.182,3.367;1.7253,-4.7923,.0047;1.4514,-4.5547,2.4636; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Fenpropathrin CONF5 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 16 16 16 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 2340.1913352393 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 -0.0586446341 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.262052 0.000000 5.072972 5.358611 0.000000 3.321766 5.164591 6.533326 0.000000 3.535166 3.216373 5.131069 6.760857 0.000000 3.787925 3.152958 6.481218 7.038049 1.507961 0.000000 2.319211 2.422849 5.584752 5.552963 1.557646 1.532097 0.000000 4.015787 3.158270 4.283949 7.163385 1.518783 2.627331 2.657018 0.000000 4.341872 4.594423 5.246862 7.256067 1.519156 2.637831 2.597419 2.510052 0.000000 4.776029 4.523400 7.705741 7.798576 2.620494 1.522222 2.576163 3.945658 3.050751 0.000000 4.503716 3.078303 7.093108 7.734184 2.628671 1.520333 2.656130 3.049265 3.953346 2.508421 0.000000 1.381693 1.213527 5.195947 4.645238 2.608211 2.664216 1.462278 3.026258 3.787966 3.884890 3.170520 0.000000 1.435398 2.654585 4.974602 2.621373 4.712235 5.029104 3.643949 4.836905 5.573007 6.132733 5.494505 2.388293 0.000000 2.469302 3.130136 3.692461 3.459705 4.899903 5.573859 4.269913 4.604121 5.676133 6.841002 6.000169 3.091282 1.527507 0.000000 2.311074 4.038267 5.757135 1.153974 5.792882 6.085200 4.615632 6.104557 6.427525 6.979411 6.705155 3.582708 1.467671 2.464569 0.000000 2.807227 3.471818 2.442804 4.328168 4.257211 5.259244 4.023723 3.840744 4.791700 6.516831 5.868201 3.225572 2.532757 1.393162 3.412042 0.000000 3.738656 4.004166 4.167323 3.969780 6.135378 6.766853 5.551839 5.636854 6.977770 8.096313 6.992115 4.268130 2.517476 1.394839 3.163682 2.425501 0.000000 4.193975 4.533912 1.386076 5.413409 5.094711 6.252721 5.180485 4.347417 5.503156 7.555222 6.771732 4.467872 3.807036 2.400635 4.599230 1.393616 2.784536 0.000000 4.864464 4.955965 3.639368 5.132882 6.735454 7.559183 6.433888 5.986862 7.472642 8.946195 7.763666 5.268338 3.800062 2.406281 4.420233 2.792321 1.393875 2.404801 0.000000 5.055886 5.187790 2.357400 5.761564 6.295454 7.343100 6.286205 5.430985 6.837588 8.714874 7.673501 5.359697 4.312026 2.784609 5.018617 2.425198 2.420083 1.393808 1.392404 0.000000 5.062664 5.651624 1.395063 6.676363 4.675096 6.126867 5.259925 4.115393 4.408388 7.157103 6.986773 5.215197 5.298112 4.295075 5.968257 2.912579 5.085344 2.423227 4.808059 3.629419 0.000000 4.934804 6.058542 2.438291 6.062667 5.072559 6.451462 5.391452 4.900125 4.603985 7.310358 7.508639 5.400744 5.204464 4.403471 5.549181 3.148468 5.296755 3.012048 5.201856 4.198037 1.393709 0.000000 5.799954 6.088494 2.372208 7.832615 4.475554 5.980856 5.434961 3.830274 4.005897 6.917680 6.819514 5.673479 6.255962 5.361383 7.060986 3.976264 6.202494 3.544016 5.920701 4.707012 1.391502 2.426840 0.000000 5.565812 6.818333 3.694358 6.764371 5.244528 6.604190 5.665417 5.348968 4.387712 7.202154 7.831233 5.998180 6.096167 5.538846 6.342226 4.321746 6.557539 4.361226 6.567356 5.586521 2.401346 1.394159 2.789915 0.000000 6.352147 6.856039 3.653142 8.386359 4.687404 6.162171 5.720194 4.408642 3.774632 6.820016 7.190482 6.255496 7.019242 6.329909 7.700771 4.960780 7.309848 4.745817 7.150072 5.978151 2.403347 2.795639 1.393999 2.413115 0.000000 6.246077 7.190429 4.170760 7.909364 5.067111 6.468776 5.828156 5.136794 3.976782 6.960770 7.685129 6.403845 6.949456 6.408024 7.382636 5.105748 7.466131 5.078721 7.431002 6.349944 2.778303 2.423048 2.418986 1.395956 1.394809 0.000000 2.381799 3.274240 5.949043 5.243339 2.225821 2.229508 1.082823 3.511172 2.669333 2.685790 3.541018 2.129402 3.816053 4.594077 4.469495 4.342546 5.945230 5.566016 6.882271 6.730874 5.447246 5.306043 5.692623 5.394727 5.786799 5.639234 0.000000 3.947441 3.496359 3.217424 6.818765 2.152920 3.496577 3.115444 1.093017 2.704548 4.761440 4.074029 3.278320 4.606561 4.097014 5.799526 3.093346 5.110248 3.416552 5.303819 4.581171 3.039549 3.910270 2.859083 4.485211 3.623153 4.369531 3.798017 0.000000 3.908761 2.486886 4.545315 7.037379 2.196707 2.819829 2.842646 1.087521 3.479688 4.295295 2.751918 2.769812 4.530114 4.312954 5.917898 3.821046 5.191256 4.352311 5.590893 5.228790 4.685769 5.519106 4.582486 6.151257 5.343535 6.079145 3.855542 1.762534 0.000000 5.097374 4.121227 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4.805160 5.168003 4.088506 4.856990 3.710266 4.142659 3.686587 3.051564 3.797174 2.592374 1.769866 1.765961 0.000000 5.011913 4.706740 8.502216 7.869054 3.502048 2.153875 3.063577 4.765293 4.086254 1.094297 2.694461 4.152567 6.317726 7.212811 7.094519 7.084490 8.419819 8.212067 9.382825 9.298838 8.036175 8.143333 7.896393 8.086410 7.853375 7.944655 3.120394 5.610592 4.925853 5.099498 3.690839 5.044704 4.490384 0.000000 4.730433 4.976894 7.641593 7.538165 2.821389 2.193337 2.703813 4.302241 2.767937 1.089811 3.475372 4.113757 6.153581 6.881082 6.824672 6.479894 8.210417 7.543296 9.064287 8.778259 6.937794 6.904708 6.736378 6.635892 6.475970 6.418696 2.393178 4.928748 4.824105 4.633041 2.082527 3.685807 3.238104 1.763724 0.000000 5.746840 5.285673 8.163315 8.840382 3.067018 2.158404 3.463908 4.199215 3.314141 1.094840 2.798594 4.767771 7.079833 7.666817 7.994106 7.234368 8.898998 8.155180 9.654702 9.328736 7.573953 7.835767 7.139225 7.652945 6.956648 7.219179 3.668482 5.084906 4.614324 4.178893 3.083563 4.400775 3.299610 1.769082 1.769445 0.000000 5.529745 4.088241 7.638528 8.794283 3.108846 2.143663 3.532934 3.401674 4.221163 2.730091 1.094838 4.199295 6.536451 6.940227 7.763206 6.686921 7.913969 7.472468 8.584876 8.392514 7.476284 8.087295 7.113903 8.322720 7.399450 8.001190 4.354777 4.490893 3.228146 3.339748 4.579989 5.129273 4.231343 2.993300 3.764624 2.570574 0.000000 4.316868 2.479526 6.522886 7.506734 2.816490 2.198061 2.878268 2.718875 4.287040 3.480635 1.086164 2.936104 5.079666 5.407110 6.413099 5.328454 6.263896 6.131701 6.959705 6.908494 6.613882 7.262345 6.522231 7.765124 7.094412 7.692180 3.912317 3.677553 2.068119 3.102205 4.813190 4.921279 4.602979 3.716470 4.351942 3.798375 1.768055 0.000000 4.687467 3.309585 7.916443 7.726512 3.494289 2.154503 3.087690 4.055325 4.777614 2.741208 1.094253 3.443006 5.636023 6.365731 6.750906 6.442954 7.313572 7.455752 8.219053 8.290767 7.847450 8.271951 7.786101 8.601852 8.151876 8.548521 3.825476 5.026521 3.667415 4.431252 4.927707 5.600854 5.156057 2.469191 3.722655 3.156875 1.767148 1.761667 0.000000 2.083676 2.441605 5.711264 3.129500 5.135841 5.206551 4.000710 5.191483 6.199696 6.344519 5.387100 2.594693 1.093643 2.156892 2.079913 3.330690 2.698398 4.488671 4.049947 4.786606 6.169072 6.209635 7.058854 7.130199 7.885885 7.918505 4.323841 5.124410 4.674473 6.252152 6.478527 6.089770 7.140407 6.387687 6.520574 7.283403 6.450123 4.892809 5.379338 0.000000 2.443510 3.370975 2.704419 4.477839 3.423484 4.514983 3.255661 3.272401 3.792867 5.663203 5.342842 2.803167 2.741226 2.155286 3.581138 1.080385 3.406041 2.151779 3.872664 3.403094 2.644033 2.734682 3.537144 3.663656 4.301579 4.355724 3.465408 2.552813 3.502421 4.239361 4.346838 3.157782 4.645008 6.299805 5.531947 6.374745 6.130804 4.973911 5.962344 3.638037 0.000000 4.089068 4.289603 5.251059 3.830946 6.804922 7.245044 6.040879 6.396012 7.744254 8.539660 7.358842 4.654943 2.707101 2.154042 3.138447 3.405543 1.084099 3.868612 2.157590 3.404127 6.150622 6.296198 7.261664 7.518471 8.344791 8.460417 6.416121 5.989787 5.846990 7.376562 8.222333 7.356746 8.599326 8.735426 8.694223 9.391323 8.327324 6.630760 7.532908 2.535776 4.299407 0.000000 5.831207 5.798042 4.500146 5.791427 7.754184 8.530898 7.441676 6.943118 8.531583 9.940325 8.630815 6.220515 4.666171 3.390074 5.180061 3.875935 2.150006 3.386000 1.083621 2.144778 5.742798 6.156860 6.833428 7.537461 8.098530 8.409290 7.914422 6.285988 6.473256 7.731053 9.218142 7.956018 9.208606 10.340643 10.097183 10.642652 9.440849 7.771931 9.047369 4.762500 4.956265 2.485242 0.000000 6.104520 6.139638 2.550615 6.759761 7.049941 8.173462 7.199742 6.060527 7.506904 9.551978 8.473119 6.347010 5.395153 3.867680 6.069527 3.398914 3.408489 2.143755 2.163411 1.083228 3.894127 4.581205 4.856053 5.951307 6.163918 6.631761 7.665022 5.161589 5.897506 6.647676 8.321232 6.766141 7.998786 10.190022 9.620694 10.095709 9.114131 7.678607 9.151079 5.850411 4.286915 4.309218 2.489572 0.000000 4.734179 6.078143 2.688071 5.292867 5.607210 6.878459 5.650285 5.476830 5.306187 7.774464 7.902732 5.436815 4.767133 3.946562 4.899066 2.899930 4.731808 2.831456 4.676346 3.838197 2.152251 1.082960 3.404782 2.160307 3.878536 3.408484 5.512162 4.508485 5.949823 6.190039 5.714674 4.290563 5.998551 8.511448 7.363976 8.411447 8.590206 7.609855 8.571392 5.799631 2.723992 5.673869 5.593967 4.300964 0.000000 6.216894 6.113691 2.568549 8.442817 4.609996 6.068078 5.710311 3.656852 4.357674 7.101309 6.694266 5.891899 6.619984 5.650825 7.582529 4.324648 6.371728 3.751188 5.985142 4.754972 2.141739 3.399667 1.083089 3.872797 2.165307 3.408446 6.145040 2.766453 4.304493 3.585035 5.334093 3.658373 4.275179 8.079222 7.074941 7.224482 6.889315 6.299200 7.711042 7.301718 4.025224 7.422497 6.828651 4.792406 4.286346 0.000000 5.842136 7.371423 4.576016 6.622564 5.884403 7.133408 6.107405 6.183572 4.972184 7.593946 8.444354 6.453279 6.369226 5.966148 6.375403 4.895353 6.993696 5.069278 7.100162 6.235358 3.382610 2.144210 3.873958 1.084053 3.397425 2.155023 5.659678 5.381374 6.970093 6.699528 5.056351 3.960420 5.522217 8.414660 6.910195 8.109611 8.985925 8.450238 9.132659 7.443147 4.237991 7.883264 8.054676 6.645732 2.480614 4.956800 0.000000 7.120887 7.424689 4.515727 9.355116 4.966851 6.379634 6.187786 4.670108 3.965962 6.926389 7.349211 6.865627 7.875277 7.227547 8.632255 5.871250 8.210833 5.648424 8.037478 6.849850 3.384281 3.879510 2.145718 3.397934 1.083888 2.154614 6.302246 4.055378 5.652246 4.424967 4.643097 3.286108 3.594898 8.001070 6.623991 6.892011 7.398619 7.315165 8.354747 8.688070 5.191217 9.241208 8.969883 6.982030 4.962395 2.491025 4.297048 0.000000 6.953792 7.970536 5.254301 8.584464 5.594429 6.902052 6.367387 5.849622 4.306289 7.174536 8.195427 7.107442 7.765929 7.350415 8.123506 6.089725 8.458627 6.143099 8.479866 7.422285 3.861998 3.403702 3.401121 2.154317 2.154156 1.083709 6.061937 5.205075 6.851763 5.965473 4.476529 3.451809 4.358402 8.163089 6.526957 7.360326 8.443711 8.324730 9.036278 8.742588 5.272447 9.427746 9.466043 7.707938 4.303647 4.307146 2.484193 2.485473 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:-.4772,-1.9515,1.0699;-1.2652,-2.3259,-1.0171;2.4288,1.5531,-1.1679;1.781,-3.433,3.0038;-2.5355,.5512,-.3433;-3.6757,-.4333,-.2764;-2.3795,-.7693,.468;-1.7506,.734,-1.6306;-2.5427,1.8229,.4876;-4.8735,-.1413,.6165;-4.0929,-1.2147,-1.5121;-1.3868,-1.7575,.0482;.6961,-2.7058,.731;1.6975,-1.9047,-.0989;1.2877,-3.1082,2.0124;1.5821,-.5194,-.1906;2.7223,-2.5836,-.7581;2.509,.1857,-.956;3.6439,-1.86,-1.5131;3.5441,-.475,-1.6154;1.7637,2.3865,-.2683;1.9925,2.3207,1.1049;.9234,3.352,-.8142;1.3499,3.2333,1.9403;.2973,4.267,.0307;.5033,4.2078,1.409;-2.3988,-.6255,1.5411;-.749,1.1101,-1.4069;-1.6419,-.1781,-2.2129;-2.2536,1.4784,-2.2563;-3.0548,1.7083,1.4424;-1.5155,2.1368,.6922;-3.0311,2.6305,-.068;-5.4057,-1.0717,.8366;-4.5987,.3163,1.5667;-5.5698,.5297,.1029;-4.8346,-.6327,-2.0687;-3.2715,-1.4511,-2.1822;-4.5645,-2.1566,-1.2157;.4178,-3.6163,.1928;.7797,.0018,.3111;2.7971,-3.6625,-.6828;4.4435,-2.3775,-2.0299;4.2491,.0983,-2.2051;2.6578,1.5685,1.5103;.7662,3.3747,-1.8856;1.5203,3.1844,3.0098;-.3621,5.017,-.3906;.0075,4.9136,2.065; 0.2162955 0.1980358 0.1326177 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= 1.03D-06 NBF= 710 NBsUse= 708 1.00D-06 EigRej= 8.78D-07 NBFU= 708 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. 1 Closed 1 1 1 -1132.94592086567 -1132.94592087 1 1.128013558834e+03 -7.316626404418e+03 2.715517492146e+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 4.6101 268.94 0.0341 0.000 91 95 0.11803 93 94 0.67338 -1132.77650288 2 Singlet-A 4.9503 250.46 0.2229 0.000 93 95 0.68814 3 Singlet-A 5.0214 246.91 0.0169 0.000 91 98 0.13135 92 94 -0.13524 92 95 0.14995 93 96 0.49907 93 97 0.36924 4 Singlet-A 5.2096 237.99 0.0302 0.000 93 96 -0.41386 93 97 0.56133 5 Singlet-A 5.4069 229.31 0.0048 0.000 89 95 0.10987 90 94 0.18393 90 95 0.16573 91 94 0.26223 91 95 -0.11873 92 94 0.49423 93 94 0.10187 93 96 0.16899 93 98 -0.12303 6 Singlet-A 5.4850 226.04 0.0029 0.000 90 94 0.17270 90 95 0.14616 92 95 0.13038 93 98 0.62403 7 Singlet-A 5.5739 222.44 0.0168 0.000 90 94 0.15266 91 94 -0.27942 93 99 0.56900 8 Singlet-A 5.6017 221.33 0.0835 0.000 90 96 0.10379 91 94 0.44736 91 95 -0.19062 91 96 0.12152 92 94 -0.33351 92 97 0.10739 93 96 -0.10438 93 98 -0.10392 93 99 0.18689 9 Singlet-A 5.6421 219.75 0.0039 0.000 87 97 -0.14126 90 94 0.48595 90 95 -0.17196 90 96 -0.10527 92 94 -0.19667 92 95 -0.16496 92 97 -0.15097 93 99 -0.19945 10 Singlet-A 5.6785 218.34 0.0151 0.000 90 96 -0.10555 90 97 -0.12923 91 94 0.26710 91 95 0.35662 91 96 -0.22511 92 94 -0.12768 92 95 -0.13242 92 96 -0.19475 92 97 -0.21779 93 97 0.11048 93 99 0.11528 PT29267.100S Tue Oct 8 09:49:41 2024 -19.18657 -19.17392 -19.12908 -14.33591 -10.31991 -10.28849 -10.24971 -10.24288 -10.23606 -10.20670 -10.19754 -10.19439 -10.18574 -10.18514 -10.18504 -10.18101 -10.18093 -10.18085 -10.18003 -10.17977 -10.17819 -10.17488 -10.15472 -10.15374 -10.15296 -10.15290 -1.12565 -1.08767 -1.04196 -0.93519 -0.88571 -0.87911 -0.86218 -0.81405 -0.77165 -0.75809 -0.75544 -0.75246 -0.73632 -0.71539 -0.69881 -0.67121 -0.65620 -0.64263 -0.62573 -0.61488 -0.59483 -0.57249 -0.55991 -0.53683 -0.52012 -0.51772 -0.51060 -0.49471 -0.48912 -0.48442 -0.47904 -0.47468 -0.46854 -0.45623 -0.44777 -0.44339 -0.43575 -0.43042 -0.41803 -0.41705 -0.41137 -0.40752 -0.39882 -0.39529 -0.39112 -0.38850 -0.38277 -0.37951 -0.37708 -0.37584 -0.37285 -0.36899 -0.36674 -0.36494 -0.35904 -0.35822 -0.34971 -0.33979 -0.32836 -0.32543 -0.29933 -0.28059 -0.27491 -0.26777 -0.26382 -0.26254 -0.23343 -0.03788 -0.02862 -0.02041 -0.01965 -0.00976 -0.00452 0.00287 0.01173 0.01532 0.01754 0.01973 0.02846 0.03144 0.03533 0.03666 0.03937 0.04466 0.04789 0.05009 0.05210 0.05513 0.06188 0.06282 0.06643 0.07065 0.07723 0.07762 0.08027 0.08509 0.08956 0.09263 0.09417 0.09446 0.09891 0.10156 0.10684 0.10817 0.11028 0.11526 0.11651 0.12361 0.12537 0.12818 0.12948 0.13170 0.13478 0.13518 0.13956 0.14233 0.14507 0.14869 0.15009 0.15165 0.15599 0.15732 0.15844 0.16220 0.16542 0.16559 0.16641 0.17055 0.17435 0.17580 0.17658 0.18160 0.18294 0.18711 0.19227 0.19365 0.19769 0.19842 0.19930 0.20268 0.20452 0.20555 0.20798 0.20881 0.21110 0.21346 0.21384 0.21833 0.22030 0.22261 0.22413 0.22693 0.22813 0.23323 0.23573 0.23706 0.23738 0.24052 0.24156 0.24458 0.24684 0.24732 0.24791 0.25351 0.25532 0.25584 0.25802 0.26186 0.26361 0.26613 0.26871 0.27202 0.27377 0.27469 0.27690 0.27967 0.28280 0.28883 0.29000 0.29316 0.29609 0.29671 0.29822 0.30390 0.30682 0.31073 0.31248 0.31556 0.31997 0.32140 0.32418 0.32528 0.32879 0.33384 0.34026 0.34198 0.34505 0.35224 0.35390 0.35652 0.36240 0.36587 0.36867 0.37192 0.37538 0.37832 0.38427 0.38478 0.39585 0.39730 0.40033 0.40219 0.40825 0.40971 0.41486 0.41740 0.42635 0.44151 0.44456 0.44882 0.46173 0.46794 0.47144 0.48214 0.48371 0.49412 0.50632 0.50970 0.52213 0.52757 0.53056 0.53841 0.54143 0.55000 0.55304 0.55501 0.56046 0.56872 0.57406 0.57713 0.57896 0.58295 0.59064 0.59275 0.59695 0.59936 0.60550 0.60816 0.61358 0.62150 0.62456 0.62917 0.63159 0.64068 0.64399 0.64742 0.65089 0.65378 0.66002 0.66521 0.66820 0.67083 0.67470 0.67627 0.68124 0.68580 0.68896 0.69289 0.69494 0.69763 0.69900 0.70713 0.70941 0.71214 0.71710 0.71815 0.71996 0.72620 0.72930 0.73331 0.73849 0.74282 0.74571 0.74891 0.75642 0.76134 0.76793 0.77101 0.77332 0.77883 0.78100 0.78591 0.78717 0.79281 0.79869 0.80350 0.81066 0.81233 0.82217 0.82707 0.83015 0.83283 0.83615 0.84606 0.85314 0.86155 0.86586 0.86719 0.87675 0.88719 0.89117 0.89667 0.90717 0.91530 0.91834 0.92432 0.93113 0.93896 0.94439 0.95472 0.95637 0.96816 0.96928 0.98052 0.98370 0.99327 0.99715 1.00474 1.00964 1.01998 1.02848 1.03047 1.04044 1.04773 1.05534 1.05938 1.07074 1.08241 1.08683 1.09108 1.09831 1.10560 1.10978 1.12388 1.13051 1.13215 1.14207 1.15083 1.16371 1.16743 1.17204 1.17920 1.18007 1.20048 1.20392 1.22733 1.24464 1.26178 1.29035 1.29638 1.30045 1.30854 1.32388 1.33195 1.33566 1.34870 1.35127 1.36301 1.37264 1.39250 1.40017 1.41200 1.41849 1.42439 1.44578 1.45098 1.45257 1.46710 1.48369 1.48984 1.49313 1.49649 1.50034 1.50511 1.51357 1.51662 1.52553 1.52797 1.53124 1.54154 1.55055 1.55277 1.55615 1.56042 1.56853 1.57571 1.57768 1.58470 1.58740 1.59212 1.59797 1.60222 1.61606 1.61720 1.62551 1.63062 1.63635 1.65345 1.65619 1.66159 1.66594 1.67262 1.67557 1.68310 1.68511 1.69188 1.69433 1.70578 1.71030 1.71901 1.72297 1.73542 1.73877 1.74694 1.75044 1.75422 1.76277 1.76707 1.77054 1.77746 1.79037 1.79337 1.80148 1.80661 1.81067 1.82002 1.82520 1.84004 1.84159 1.85523 1.86187 1.87017 1.88393 1.89994 1.91042 1.91868 1.92742 1.92818 1.92952 1.93541 1.93801 1.94131 1.95672 1.95868 1.96317 1.96865 1.97433 1.98542 1.98737 1.99822 2.00477 2.00972 2.01341 2.01882 2.02465 2.02816 2.03437 2.05517 2.05759 2.07421 2.08209 2.08569 2.09190 2.09489 2.10899 2.11402 2.11790 2.12606 2.13726 2.15458 2.17897 2.18290 2.18880 2.20658 2.21278 2.22017 2.23114 2.24882 2.25143 2.27699 2.28336 2.29999 2.32962 2.34169 2.35387 2.36236 2.40413 2.41229 2.41854 2.42015 2.42873 2.43851 2.44535 2.45690 2.46580 2.48678 2.49390 2.50149 2.50700 2.51551 2.52240 2.53581 2.54638 2.55712 2.56833 2.57428 2.59619 2.60201 2.61389 2.62681 2.63266 2.63782 2.64145 2.64606 2.64775 2.65888 2.66752 2.68226 2.68589 2.70024 2.70133 2.71659 2.71995 2.72296 2.73305 2.73659 2.73949 2.74953 2.75566 2.75982 2.76426 2.76976 2.77595 2.77841 2.78484 2.79365 2.80067 2.80895 2.81734 2.82739 2.83222 2.84160 2.84772 2.85389 2.86250 2.86816 2.87654 2.88936 2.89278 2.89679 2.90046 2.91038 2.92419 2.93339 2.93914 2.94078 2.95109 2.96178 2.96603 2.97500 2.99531 3.00658 3.01009 3.04654 3.06363 3.06537 3.08532 3.09259 3.09790 3.10415 3.11386 3.12457 3.13644 3.14545 3.15805 3.17709 3.18040 3.18735 3.19707 3.21330 3.22995 3.23246 3.25792 3.27508 3.32510 3.34550 3.35602 3.37316 3.37523 3.39427 3.40717 3.42908 3.46009 3.52042 3.52515 3.55127 3.55886 3.59711 3.62827 3.62966 3.65505 3.67781 3.69147 3.71203 3.72898 3.73817 3.79570 3.80769 3.82417 3.83919 3.86040 3.86137 3.88023 3.89116 3.90835 3.97952 3.99560 4.00957 4.03027 4.03395 4.04123 4.08230 4.10645 4.14865 4.15913 4.17385 4.18213 4.19509 4.25703 4.27606 4.32497 4.34695 4.57894 4.59959 4.62543 4.84021 4.85690 5.12554 5.13918 5.16057 5.29519 5.42125 5.43295 5.66709 5.88189 5.90152 23.61165 23.64083 23.75975 23.79721 23.82559 23.86147 23.94343 23.95176 23.96068 23.96917 23.97885 23.99689 24.00601 24.01809 24.03252 24.07249 24.07680 24.09247 24.10328 24.18442 24.19482 24.35246 35.87449 49.93351 49.98031 50.03599 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 0.100178 -0.254778 -0.026645 -0.353523 0.242554 0.662800 0.093247 -0.778959 -0.491714 -0.568156 -0.645371 -0.770901 0.844903 0.737386 -0.543848 1.154482 -0.411805 -1.420659 -0.201432 -0.608946 -0.287267 0.019853 0.019591 -0.179534 -0.202216 -0.140953 0.199147 0.189686 0.159125 0.167042 0.154675 0.187747 0.163544 0.160132 0.150438 0.162167 0.161395 0.150111 0.160647 0.263973 0.216245 0.166572 0.174112 0.169132 0.182328 0.172409 0.168542 0.168244 0.164298 -0.00000 -3.2467 3.9197 -1.6678 5.3559 -145.8338 -155.8353 -168.1740 -7.3061 -12.2044 14.2226 10.7805 0.7790 -11.5596 -7.3061 -12.2044 14.2226 -35.6255 26.6050 -47.2774 -34.9085 -14.5451 -34.8605 -25.4557 79.8872 -42.3727 53.4337 -5505.2635 -4876.1951 -1815.8942 -45.7507 -165.7841 -118.8894 202.7474 -124.2159 233.7578 -1854.7584 -1233.9631 -1272.8760 106.5101 -152.6816 104.4368 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA APULGAR 2024-10-08T00:00:00.000 0 Electronic spectrum Fenpropathrin CONF5 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1132.9459209 RMSD=5.635e-09 PG=C01 [X(C22H23N1O3)] 0 0.1089670143 2.0854293993 0.8944385402 0 0.6803233828 2.4481921647 -1.2639952052 0 -1.8945000592 -2.2336071178 -0.8568727389 0 -2.3657850255 3.1246394416 2.851419887 0 2.676659899 0.0613428481 -0.4499658174 0 3.5271221707 1.3034516941 -0.5384254154 0 2.2225795564 1.3701013442 0.2622298929 0 1.90860625 -0.4339558449 -1.6630091506 0 3.0478102225 -1.0833306152 0.4772912356 0 4.7982809764 1.408406677 0.2924178148 0 3.6737886661 2.0448086951 -1.857625818 0 0.991409249 2.0318379768 -0.1673987874 0 -1.2327345782 2.4839636469 0.5760462489 0 -2.0303292984 1.3816800048 -0.1182805162 0 -1.8502301766 2.8429101941 1.8581991378 0 -1.5666958786 0.0679775277 -0.1068424665 0 -3.2236062968 1.7148730299 -0.7590996089 0 -2.3142484093 -0.9169744925 -0.7496495803 0 -3.9607588342 0.7144225364 -1.3904422635 0 -3.5127765796 -0.6039465736 -1.3885887836 0 -0.9979495117 -2.7836820628 0.0595419788 0 -1.1745349951 -2.6487292649 1.4354161522 0 0.0371698617 -3.5530049459 -0.4629013219 0 -0.2822664058 -3.286835587 2.2958556256 0 0.9146386519 -4.1966362065 0.4083161603 0 0.7619504839 -4.0617928849 1.7881692619 0 2.3260650135 1.3375860849 1.3396056318 0 1.0485171627 -1.027823183 -1.3432371311 0 1.5431629033 0.3622039781 -2.3074339865 0 2.5577386617 -1.0828675714 -2.2597064616 0 3.5552136593 -0.7538481496 1.3833240428 0 2.1461288412 -1.6255105617 0.774693982 0 3.7022533772 -1.7902176427 -0.0438212338 0 5.0825319086 2.4594972865 0.4014876417 0 4.6930935981 0.9879527251 1.2923393132 0 5.6201064875 0.8895411956 -0.2116210695 0 4.5146525255 1.6190529388 -2.414717196 0 2.7901598629 2.0021971857 -2.4878129045 0 3.8998747314 3.0988149423 -1.6696234822 0 -1.2222583065 3.3803292914 -0.0504312821 0 -0.6356610032 -0.1842381415 0.3797722877 0 -3.5700250641 2.7421159636 -0.7651571995 0 -4.8888075536 0.9623393243 -1.891937883 0 -4.0721170465 -1.3894443727 -1.8820614592 0 -1.9921725967 -2.0539755528 1.8234104938 0 0.1469990365 -3.6360613026 -1.5372016236 0 -0.4116021464 -3.181995659 3.3670472083 0 1.7252575023 -4.7922875207 0.0046952727 0 1.4513840167 -4.5546716419 2.4635785029 Gaussian 16 8-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 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 326.24029999999976 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:.109,2.0854,.8944;.6803,2.4482,-1.264;-1.8945,-2.2336,-.8569;-2.3658,3.1246,2.8514;2.6767,.0613,-.45;3.5271,1.3035,-.5384;2.2226,1.3701,.2622;1.9086,-.434,-1.663;3.0478,-1.0833,.4773;4.7983,1.4084,.2924;3.6738,2.0448,-1.8576;.9914,2.0318,-.1674;-1.2327,2.484,.576;-2.0303,1.3817,-.1183;-1.8502,2.8429,1.8582;-1.5667,.068,-.1068;-3.2236,1.7149,-.7591;-2.3142,-.917,-.7497;-3.9608,.7144,-1.3904;-3.5128,-.6039,-1.3886;-.998,-2.7837,.0595;-1.1745,-2.6487,1.4354;.0372,-3.553,-.4629;-.2823,-3.2868,2.2959;.9146,-4.1966,.4083;.762,-4.0618,1.7882;2.3261,1.3376,1.3396;1.0485,-1.0278,-1.3432;1.5432,.3622,-2.3074;2.5577,-1.0829,-2.2597;3.5552,-.7538,1.3833;2.1461,-1.6255,.7747;3.7023,-1.7902,-.0438;5.0825,2.4595,.4015;4.6931,.988,1.2923;5.6201,.8895,-.2116;4.5147,1.6191,-2.4147;2.7902,2.0022,-2.4878;3.8999,3.0988,-1.6696;-1.2223,3.3803,-.0504;-.6357,-.1842,.3798;-3.57,2.7421,-.7652;-4.8888,.9623,-1.8919;-4.0721,-1.3894,-1.8821;-1.9922,-2.054,1.8234;.147,-3.6361,-1.5372;-.4116,-3.182,3.367;1.7253,-4.7923,.0047;1.4514,-4.5547,2.4636; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Fenpropathrin CONF5 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 16 16 16 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 2340.1913352393 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 -0.0586446341 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.262052 0.000000 5.072972 5.358611 0.000000 3.321766 5.164591 6.533326 0.000000 3.535166 3.216373 5.131069 6.760857 0.000000 3.787925 3.152958 6.481218 7.038049 1.507961 0.000000 2.319211 2.422849 5.584752 5.552963 1.557646 1.532097 0.000000 4.015787 3.158270 4.283949 7.163385 1.518783 2.627331 2.657018 0.000000 4.341872 4.594423 5.246862 7.256067 1.519156 2.637831 2.597419 2.510052 0.000000 4.776029 4.523400 7.705741 7.798576 2.620494 1.522222 2.576163 3.945658 3.050751 0.000000 4.503716 3.078303 7.093108 7.734184 2.628671 1.520333 2.656130 3.049265 3.953346 2.508421 0.000000 1.381693 1.213527 5.195947 4.645238 2.608211 2.664216 1.462278 3.026258 3.787966 3.884890 3.170520 0.000000 1.435398 2.654585 4.974602 2.621373 4.712235 5.029104 3.643949 4.836905 5.573007 6.132733 5.494505 2.388293 0.000000 2.469302 3.130136 3.692461 3.459705 4.899903 5.573859 4.269913 4.604121 5.676133 6.841002 6.000169 3.091282 1.527507 0.000000 2.311074 4.038267 5.757135 1.153974 5.792882 6.085200 4.615632 6.104557 6.427525 6.979411 6.705155 3.582708 1.467671 2.464569 0.000000 2.807227 3.471818 2.442804 4.328168 4.257211 5.259244 4.023723 3.840744 4.791700 6.516831 5.868201 3.225572 2.532757 1.393162 3.412042 0.000000 3.738656 4.004166 4.167323 3.969780 6.135378 6.766853 5.551839 5.636854 6.977770 8.096313 6.992115 4.268130 2.517476 1.394839 3.163682 2.425501 0.000000 4.193975 4.533912 1.386076 5.413409 5.094711 6.252721 5.180485 4.347417 5.503156 7.555222 6.771732 4.467872 3.807036 2.400635 4.599230 1.393616 2.784536 0.000000 4.864464 4.955965 3.639368 5.132882 6.735454 7.559183 6.433888 5.986862 7.472642 8.946195 7.763666 5.268338 3.800062 2.406281 4.420233 2.792321 1.393875 2.404801 0.000000 5.055886 5.187790 2.357400 5.761564 6.295454 7.343100 6.286205 5.430985 6.837588 8.714874 7.673501 5.359697 4.312026 2.784609 5.018617 2.425198 2.420083 1.393808 1.392404 0.000000 5.062664 5.651624 1.395063 6.676363 4.675096 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7.190429 4.170760 7.909364 5.067111 6.468776 5.828156 5.136794 3.976782 6.960770 7.685129 6.403845 6.949456 6.408024 7.382636 5.105748 7.466131 5.078721 7.431002 6.349944 2.778303 2.423048 2.418986 1.395956 1.394809 0.000000 2.381799 3.274240 5.949043 5.243339 2.225821 2.229508 1.082823 3.511172 2.669333 2.685790 3.541018 2.129402 3.816053 4.594077 4.469495 4.342546 5.945230 5.566016 6.882271 6.730874 5.447246 5.306043 5.692623 5.394727 5.786799 5.639234 0.000000 3.947441 3.496359 3.217424 6.818765 2.152920 3.496577 3.115444 1.093017 2.704548 4.761440 4.074029 3.278320 4.606561 4.097014 5.799526 3.093346 5.110248 3.416552 5.303819 4.581171 3.039549 3.910270 2.859083 4.485211 3.623153 4.369531 3.798017 0.000000 3.908761 2.486886 4.545315 7.037379 2.196707 2.819829 2.842646 1.087521 3.479688 4.295295 2.751918 2.769812 4.530114 4.312954 5.917898 3.821046 5.191256 4.352311 5.590893 5.228790 4.685769 5.519106 4.582486 6.151257 5.343535 6.079145 3.855542 1.762534 0.000000 5.097374 4.121227 4.807762 8.250322 2.144416 3.097908 3.534056 1.094763 2.780526 4.211866 3.345085 4.066021 5.927180 5.631169 7.197157 4.792727 6.595690 5.103337 6.817381 6.151371 4.573248 5.480485 3.960222 5.803124 4.417429 5.337054 4.343652 1.766549 1.766316 0.000000 4.491895 5.052361 6.075158 7.228845 2.190284 2.815385 2.746621 3.477613 1.089455 2.722249 4.283725 4.091196 5.836058 6.165516 6.510069 5.397217 7.525753 6.247141 8.144903 7.593580 5.157899 5.095470 4.860088 4.687749 4.447029 4.348415 2.426276 3.713856 4.349209 3.791422 0.000000 4.235026 4.785383 4.399827 6.872706 2.150983 3.494316 3.040091 2.723714 1.093360 4.058467 4.768028 3.949318 5.323904 5.223352 6.091933 4.174934 6.507284 4.766614 6.888917 6.143826 3.426081 3.536996 3.113613 3.312256 2.874280 2.979690 3.021828 2.459190 3.716731 3.109899 1.765148 0.000000 5.367744 5.346494 5.672856 8.328225 2.155243 3.137849 3.502958 2.770990 1.095237 3.397872 4.242420 4.687436 6.557970 6.552021 7.477542 5.587369 7.795179 6.120379 8.173639 7.434534 4.805160 5.168003 4.088506 4.856990 3.710266 4.142659 3.686587 3.051564 3.797174 2.592374 1.769866 1.765961 0.000000 5.011913 4.706740 8.502216 7.869054 3.502048 2.153875 3.063577 4.765293 4.086254 1.094297 2.694461 4.152567 6.317726 7.212811 7.094519 7.084490 8.419819 8.212067 9.382825 9.298838 8.036175 8.143333 7.896393 8.086410 7.853375 7.944655 3.120394 5.610592 4.925853 5.099498 3.690839 5.044704 4.490384 0.000000 4.730433 4.976894 7.641593 7.538165 2.821389 2.193337 2.703813 4.302241 2.767937 1.089811 3.475372 4.113757 6.153581 6.881082 6.824672 6.479894 8.210417 7.543296 9.064287 8.778259 6.937794 6.904708 6.736378 6.635892 6.475970 6.418696 2.393178 4.928748 4.824105 4.633041 2.082527 3.685807 3.238104 1.763724 0.000000 5.746840 5.285673 8.163315 8.840382 3.067018 2.158404 3.463908 4.199215 3.314141 1.094840 2.798594 4.767771 7.079833 7.666817 7.994106 7.234368 8.898998 8.155180 9.654702 9.328736 7.573953 7.835767 7.139225 7.652945 6.956648 7.219179 3.668482 5.084906 4.614324 4.178893 3.083563 4.400775 3.299610 1.769082 1.769445 0.000000 5.529745 4.088241 7.638528 8.794283 3.108846 2.143663 3.532934 3.401674 4.221163 2.730091 1.094838 4.199295 6.536451 6.940227 7.763206 6.686921 7.913969 7.472468 8.584876 8.392514 7.476284 8.087295 7.113903 8.322720 7.399450 8.001190 4.354777 4.490893 3.228146 3.339748 4.579989 5.129273 4.231343 2.993300 3.764624 2.570574 0.000000 4.316868 2.479526 6.522886 7.506734 2.816490 2.198061 2.878268 2.718875 4.287040 3.480635 1.086164 2.936104 5.079666 5.407110 6.413099 5.328454 6.263896 6.131701 6.959705 6.908494 6.613882 7.262345 6.522231 7.765124 7.094412 7.692180 3.912317 3.677553 2.068119 3.102205 4.813190 4.921279 4.602979 3.716470 4.351942 3.798375 1.768055 0.000000 4.687467 3.309585 7.916443 7.726512 3.494289 2.154503 3.087690 4.055325 4.777614 2.741208 1.094253 3.443006 5.636023 6.365731 6.750906 6.442954 7.313572 7.455752 8.219053 8.290767 7.847450 8.271951 7.786101 8.601852 8.151876 8.548521 3.825476 5.026521 3.667415 4.431252 4.927707 5.600854 5.156057 2.469191 3.722655 3.156875 1.767148 1.761667 0.000000 2.083676 2.441605 5.711264 3.129500 5.135841 5.206551 4.000710 5.191483 6.199696 6.344519 5.387100 2.594693 1.093643 2.156892 2.079913 3.330690 2.698398 4.488671 4.049947 4.786606 6.169072 6.209635 7.058854 7.130199 7.885885 7.918505 4.323841 5.124410 4.674473 6.252152 6.478527 6.089770 7.140407 6.387687 6.520574 7.283403 6.450123 4.892809 5.379338 0.000000 2.443510 3.370975 2.704419 4.477839 3.423484 4.514983 3.255661 3.272401 3.792867 5.663203 5.342842 2.803167 2.741226 2.155286 3.581138 1.080385 3.406041 2.151779 3.872664 3.403094 2.644033 2.734682 3.537144 3.663656 4.301579 4.355724 3.465408 2.552813 3.502421 4.239361 4.346838 3.157782 4.645008 6.299805 5.531947 6.374745 6.130804 4.973911 5.962344 3.638037 0.000000 4.089068 4.289603 5.251059 3.830946 6.804922 7.245044 6.040879 6.396012 7.744254 8.539660 7.358842 4.654943 2.707101 2.154042 3.138447 3.405543 1.084099 3.868612 2.157590 3.404127 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2.144210 3.873958 1.084053 3.397425 2.155023 5.659678 5.381374 6.970093 6.699528 5.056351 3.960420 5.522217 8.414660 6.910195 8.109611 8.985925 8.450238 9.132659 7.443147 4.237991 7.883264 8.054676 6.645732 2.480614 4.956800 0.000000 7.120887 7.424689 4.515727 9.355116 4.966851 6.379634 6.187786 4.670108 3.965962 6.926389 7.349211 6.865627 7.875277 7.227547 8.632255 5.871250 8.210833 5.648424 8.037478 6.849850 3.384281 3.879510 2.145718 3.397934 1.083888 2.154614 6.302246 4.055378 5.652246 4.424967 4.643097 3.286108 3.594898 8.001070 6.623991 6.892011 7.398619 7.315165 8.354747 8.688070 5.191217 9.241208 8.969883 6.982030 4.962395 2.491025 4.297048 0.000000 6.953792 7.970536 5.254301 8.584464 5.594429 6.902052 6.367387 5.849622 4.306289 7.174536 8.195427 7.107442 7.765929 7.350415 8.123506 6.089725 8.458627 6.143099 8.479866 7.422285 3.861998 3.403702 3.401121 2.154317 2.154156 1.083709 6.061937 5.205075 6.851763 5.965473 4.476529 3.451809 4.358402 8.163089 6.526957 7.360326 8.443711 8.324730 9.036278 8.742588 5.272447 9.427746 9.466043 7.707938 4.303647 4.307146 2.484193 2.485473 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:-.4772,-1.9515,1.0699;-1.2652,-2.3259,-1.0171;2.4288,1.5531,-1.1679;1.781,-3.433,3.0038;-2.5355,.5512,-.3433;-3.6757,-.4333,-.2764;-2.3795,-.7693,.468;-1.7506,.734,-1.6306;-2.5427,1.8229,.4876;-4.8735,-.1413,.6165;-4.0929,-1.2147,-1.5121;-1.3868,-1.7575,.0482;.6961,-2.7058,.731;1.6975,-1.9047,-.0989;1.2877,-3.1082,2.0124;1.5821,-.5194,-.1906;2.7223,-2.5836,-.7581;2.509,.1857,-.956;3.6439,-1.86,-1.5131;3.5441,-.475,-1.6154;1.7637,2.3865,-.2683;1.9925,2.3207,1.1049;.9234,3.352,-.8142;1.3499,3.2333,1.9403;.2973,4.267,.0307;.5033,4.2078,1.409;-2.3988,-.6255,1.5411;-.749,1.1101,-1.4069;-1.6419,-.1781,-2.2129;-2.2536,1.4784,-2.2563;-3.0548,1.7083,1.4424;-1.5155,2.1368,.6922;-3.0311,2.6305,-.068;-5.4057,-1.0717,.8366;-4.5987,.3163,1.5667;-5.5698,.5297,.1029;-4.8346,-.6327,-2.0687;-3.2715,-1.4511,-2.1822;-4.5645,-2.1566,-1.2157;.4178,-3.6163,.1928;.7797,.0018,.3111;2.7971,-3.6625,-.6828;4.4435,-2.3775,-2.0299;4.2491,.0983,-2.2051;2.6578,1.5685,1.5103;.7662,3.3747,-1.8856;1.5203,3.1844,3.0098;-.3621,5.017,-.3906;.0075,4.9136,2.065; 0.2162955 0.1980358 0.1326177 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= 1.06D-06 NBF= 1221 NBsUse= 1216 1.00D-06 EigRej= 9.21D-07 NBFU= 1216 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= 1367 1367 1367 1367 1367 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1132.95213376247 -1133.02295535528 -0.070821592807 -1133.02302852043 -0.000073165150 -1133.02324288929 -0.000214368863 -1133.02326978656 -0.000026897271 -1133.02327532407 -0.000005537507 -1133.02327587252 -0.000000548450 -1133.02327592229 -0.000000049774 -1133.02327592697 -0.000000004675 -1133.02327592777 -0.000000000804 -1133.02327592763 0.000000000141 -1133.02327592758 0.000000000055 -1133.02327593 12 1.127685409403e+03 -7.316686183800e+03 2.715828065897e+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. PT27224.300S Tue Oct 8 10:46:37 2024 -19.18541 -19.17312 -19.12699 -14.33367 -10.31643 -10.28609 -10.24745 -10.24067 -10.23428 -10.20486 -10.19653 -10.19338 -10.18419 -10.18351 -10.18305 -10.17921 -10.17918 -10.17905 -10.17820 -10.17817 -10.17637 -10.17321 -10.15356 -10.15255 -10.15175 -10.15162 -1.12134 -1.08430 -1.03789 -0.93125 -0.88402 -0.87675 -0.86000 -0.81148 -0.76936 -0.75617 -0.75396 -0.75129 -0.73445 -0.71395 -0.69816 -0.67065 -0.65414 -0.64057 -0.62395 -0.61314 -0.59308 -0.57039 -0.55794 -0.53504 -0.51857 -0.51624 -0.51003 -0.49321 -0.48740 -0.48283 -0.47744 -0.47302 -0.46774 -0.45502 -0.44656 -0.44275 -0.43439 -0.42901 -0.41704 -0.41642 -0.41036 -0.40656 -0.39784 -0.39430 -0.39065 -0.38798 -0.38139 -0.37908 -0.37675 -0.37484 -0.37189 -0.36782 -0.36619 -0.36437 -0.35778 -0.35715 -0.34855 -0.33885 -0.32737 -0.32470 -0.29815 -0.28028 -0.27453 -0.26726 -0.26328 -0.26198 -0.23278 -0.03755 -0.02831 -0.02014 -0.01863 -0.00944 -0.00434 0.00253 0.01072 0.01420 0.01710 0.01922 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0.76622 0.76793 0.77239 0.77486 0.78294 0.78974 0.79132 0.79741 0.79927 0.80300 0.80808 0.81169 0.81642 0.81942 0.82292 0.82520 0.82629 0.82835 0.83374 0.84032 0.84766 0.84838 0.85199 0.85592 0.86240 0.86895 0.87432 0.87855 0.87922 0.88576 0.88771 0.89534 0.90358 0.90561 0.90978 0.91096 0.91399 0.92384 0.92625 0.92793 0.93369 0.93735 0.94579 0.95195 0.95345 0.95759 0.96404 0.97497 0.97943 0.98383 0.98883 0.99425 0.99541 0.99901 1.00374 1.00680 1.01274 1.02108 1.02518 1.03044 1.03873 1.03984 1.04182 1.04691 1.05519 1.06512 1.06975 1.07417 1.07594 1.08296 1.08571 1.09372 1.09508 1.10211 1.10840 1.11245 1.11517 1.12408 1.12530 1.13288 1.13535 1.13641 1.14025 1.14863 1.15184 1.15741 1.16149 1.16706 1.17099 1.17261 1.17725 1.18165 1.18410 1.18766 1.19342 1.19813 1.19994 1.20380 1.20558 1.20891 1.21362 1.21653 1.22300 1.22822 1.23253 1.23376 1.24087 1.24223 1.24592 1.24704 1.25225 1.25781 1.26408 1.26704 1.27098 1.27534 1.27776 1.27876 1.28678 1.29027 1.29280 1.29654 1.30119 1.30499 1.30664 1.31365 1.31669 1.31897 1.32148 1.32585 1.32916 1.33459 1.33743 1.34304 1.34531 1.34739 1.35273 1.35738 1.35891 1.36582 1.36903 1.36965 1.37447 1.37662 1.38045 1.38386 1.38731 1.39497 1.39641 1.40028 1.40271 1.40558 1.40913 1.41105 1.41689 1.42458 1.42596 1.42866 1.43523 1.43672 1.43841 1.44754 1.45661 1.45898 1.46130 1.46537 1.46754 1.47272 1.47847 1.48513 1.48713 1.49208 1.49746 1.50013 1.50445 1.50752 1.50796 1.51464 1.51679 1.52347 1.53075 1.53215 1.54142 1.54792 1.55087 1.55663 1.56286 1.56673 1.57230 1.57750 1.57977 1.58443 1.59158 1.59454 1.59763 1.60324 1.60894 1.61281 1.61701 1.62408 1.63467 1.63735 1.64297 1.64687 1.65235 1.66043 1.66896 1.66983 1.67183 1.67940 1.68874 1.70090 1.70393 1.70677 1.71406 1.71561 1.72362 1.72970 1.73396 1.73766 1.75156 1.75914 1.76517 1.76992 1.78979 1.79321 1.79779 1.80944 1.81251 1.81947 1.83106 1.83518 1.84402 1.85025 1.85531 1.85748 1.87179 1.87456 1.88912 1.89166 1.89576 1.90974 1.91461 1.92060 1.92878 1.93419 1.94373 1.94711 1.95102 1.96217 1.96616 1.97046 1.97401 1.98243 1.98991 1.99752 2.00019 2.00695 2.01405 2.02647 2.02785 2.03614 2.03878 2.04821 2.05533 2.06123 2.06312 2.07246 2.08252 2.08938 2.09703 2.10662 2.11861 2.11967 2.13153 2.13856 2.14339 2.14734 2.15667 2.16185 2.16728 2.17883 2.18021 2.19833 2.19978 2.20610 2.21426 2.22819 2.23389 2.24702 2.25929 2.26466 2.28170 2.28763 2.30149 2.30981 2.33210 2.34620 2.35231 2.35275 2.36145 2.38228 2.39129 2.39984 2.40411 2.41487 2.41899 2.42938 2.43341 2.43572 2.44039 2.44917 2.46014 2.47204 2.48360 2.48648 2.49539 2.50356 2.50763 2.51990 2.53506 2.54932 2.55272 2.56704 2.58009 2.59114 2.60748 2.62094 2.62908 2.65429 2.66936 2.67549 2.67662 2.68922 2.71805 2.72261 2.73105 2.73792 2.75851 2.77666 2.78480 2.79148 2.80343 2.80752 2.81730 2.82611 2.83133 2.83507 2.84403 2.84829 2.85132 2.85544 2.85968 2.86354 2.87075 2.87318 2.88092 2.88167 2.88654 2.89729 2.90446 2.91000 2.91401 2.91929 2.92260 2.92580 2.93156 2.93586 2.94488 2.95025 2.95154 2.95830 2.96616 2.96897 2.97260 2.98228 2.99181 3.00143 3.00780 3.01315 3.01717 3.02365 3.02702 3.03568 3.04239 3.04951 3.05317 3.06374 3.06675 3.07049 3.07970 3.08236 3.08490 3.08899 3.09644 3.10427 3.11132 3.11490 3.12337 3.13114 3.13787 3.14128 3.14942 3.15443 3.16161 3.16247 3.17437 3.17649 3.19106 3.19568 3.20863 3.21621 3.21851 3.22064 3.22761 3.23497 3.23766 3.24673 3.25221 3.25319 3.26112 3.26450 3.26463 3.28053 3.28330 3.29001 3.29226 3.29268 3.30002 3.30178 3.30788 3.31015 3.31572 3.31932 3.32883 3.33341 3.33734 3.34525 3.35233 3.35835 3.36279 3.37279 3.37433 3.38848 3.39392 3.39983 3.40655 3.40815 3.41400 3.42011 3.42247 3.43256 3.44006 3.44148 3.45449 3.45725 3.46476 3.47147 3.47183 3.48328 3.50008 3.51019 3.51206 3.51763 3.52957 3.54257 3.54779 3.55152 3.55559 3.56676 3.56944 3.57960 3.59618 3.60122 3.60225 3.61297 3.61429 3.61742 3.62129 3.63306 3.64174 3.65098 3.65736 3.66126 3.66534 3.67943 3.68183 3.68795 3.69427 3.70015 3.70890 3.71432 3.72022 3.73077 3.74125 3.74745 3.76083 3.76422 3.76824 3.77652 3.78500 3.79277 3.80101 3.80562 3.81039 3.81332 3.81869 3.82243 3.83583 3.83914 3.84504 3.86471 3.88697 3.90032 3.90987 3.92389 3.93004 3.93812 3.94817 3.95876 3.97294 3.97689 3.98936 3.99664 4.00182 4.00804 4.01791 4.02383 4.02624 4.04746 4.06250 4.08391 4.10191 4.10869 4.12597 4.16070 4.17348 4.18847 4.19607 4.19915 4.20545 4.21507 4.22061 4.23673 4.24819 4.24991 4.25421 4.27253 4.28500 4.29292 4.30046 4.30542 4.30993 4.31772 4.32877 4.33375 4.33753 4.34086 4.34900 4.35145 4.35666 4.35857 4.36471 4.37146 4.37465 4.38274 4.38728 4.39518 4.40055 4.40081 4.40851 4.41640 4.42337 4.42828 4.44235 4.44728 4.45774 4.46179 4.46897 4.47183 4.47551 4.47953 4.48694 4.49285 4.49651 4.50432 4.52052 4.52328 4.53379 4.53596 4.54706 4.55340 4.55866 4.56563 4.57500 4.58638 4.59512 4.59778 4.60236 4.60504 4.61261 4.61362 4.62750 4.63417 4.63871 4.65192 4.65587 4.66821 4.68410 4.68530 4.69610 4.70733 4.72336 4.72963 4.75347 4.76396 4.76546 4.78233 4.78572 4.79369 4.80282 4.80418 4.81891 4.82646 4.84469 4.85731 4.87052 4.89733 4.93011 4.93409 4.97256 4.98853 5.00747 5.01242 5.02705 5.07490 5.10113 5.11824 5.14573 5.18100 5.18691 5.23125 5.23786 5.25521 5.26566 5.30065 5.31217 5.34456 5.35317 5.37278 5.38248 5.43473 5.45895 5.49015 5.51504 5.52574 5.53750 5.56444 5.56996 5.58410 5.59316 5.62089 5.63649 5.65280 5.69106 5.71652 5.73543 5.74494 5.78222 5.79009 5.80144 5.81098 5.82565 5.84159 5.86012 5.86367 5.87945 5.88703 5.89810 5.91526 5.93389 5.93894 5.94049 5.95013 5.95737 5.97658 5.98308 5.98972 5.99496 6.01147 6.01873 6.10898 6.14731 6.19413 6.21632 6.29998 6.36238 6.46487 6.50984 6.62635 6.64978 6.68630 6.76588 6.86197 6.90382 7.03137 7.05701 7.07822 7.10257 7.11701 7.12565 7.14980 7.15879 7.17300 7.19326 7.19813 7.21963 7.23149 7.24214 7.25476 7.25919 7.28579 7.29030 7.29851 7.30623 7.30785 7.31823 7.32223 7.33349 7.33564 7.33859 7.34529 7.34965 7.36616 7.37359 7.38286 7.40742 7.43766 7.44699 7.45632 7.46170 7.46900 7.47435 7.47732 7.48526 7.49988 7.51264 7.52555 7.54483 7.54810 7.57586 7.60403 7.62277 7.62527 7.63858 7.64444 7.65358 7.67222 7.67740 7.69267 7.70242 7.70975 7.71134 7.73496 7.76098 7.78090 7.82089 7.86393 7.87629 7.91115 7.91835 7.92682 7.94187 7.95484 7.96270 7.97599 7.97674 7.98127 7.98369 8.00227 8.00964 8.02432 8.03272 8.06674 8.10077 8.11745 8.12802 8.13801 8.15537 8.17263 8.19582 8.22099 8.24117 8.27148 8.27487 8.28351 8.30231 8.31741 8.35340 8.35806 8.41457 8.46269 8.46638 8.47106 8.49640 8.59091 8.62380 8.67004 8.71924 8.72057 8.74238 8.82385 8.88202 9.06256 9.38186 9.39948 10.19736 10.20094 10.88591 10.89401 11.17337 14.44392 14.44923 14.47234 14.47551 14.48703 14.51023 14.56925 14.61580 14.69592 14.82284 14.97397 15.08031 15.09805 15.10067 15.24500 23.98748 24.09722 24.32836 24.38830 24.44800 24.49194 24.57164 24.61647 24.65212 24.74002 24.96656 24.97132 24.97951 24.99064 25.17692 25.23888 25.38271 25.39309 25.40551 25.41409 25.80117 25.80947 37.00634 50.25780 50.29321 50.51150 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 -0.583637 -0.799278 -0.894547 -1.167708 0.733438 0.094043 -0.119763 -0.950218 -0.698455 -0.559012 -0.534505 0.543824 1.087912 0.450195 0.696615 -0.595543 -0.456866 0.301643 -0.143168 -0.284661 0.990069 -0.349665 -0.339414 -0.129630 -0.028004 -0.409872 0.145418 0.343141 0.171318 0.157973 0.166810 0.324841 0.167060 0.154469 0.157212 0.157633 0.152895 0.163549 0.154599 0.196929 0.255941 0.166732 0.158080 0.158974 0.165951 0.169917 0.154400 0.148046 0.154318 -0.00000 -3.2121 3.9740 -1.7110 5.3887 -145.6596 -155.9998 -167.8429 -6.6999 -12.3652 13.9002 10.8412 0.5010 -11.3421 -6.6999 -12.3652 13.9002 -34.3786 26.7959 -47.6594 -34.5859 -12.8739 -34.8245 -25.2930 79.1986 -42.9184 52.9798 -5506.0185 -4879.6715 -1814.9719 -40.1044 -163.2797 -110.4200 200.2057 -125.4511 231.1671 -1852.3227 -1234.3292 -1272.4689 103.1185 -153.1938 105.4632 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA APULGAR 2024-10-08T00:00:00.000 0 Single Point Fenpropathrin CONF5water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1133.0232759 RMSD=3.081e-09 Dipole=1.5920922,-1.2503053,-0.6297975 Quadrupole=11.020716,-3.0745736,-7.9461424,-1.7266044,10.887312,-8.1052366 PG=C01 [X(C22H23N1O3)] 0 0.1089670143 2.0854293993 0.8944385402 0 0.6803233828 2.4481921647 -1.2639952052 0 -1.8945000592 -2.2336071178 -0.8568727389 0 -2.3657850255 3.1246394416 2.851419887 0 2.676659899 0.0613428481 -0.4499658174 0 3.5271221707 1.3034516941 -0.5384254154 0 2.2225795564 1.3701013442 0.2622298929 0 1.90860625 -0.4339558449 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