Gaussian 16 GINC-VELLON APULGAR Optimization isopyrazam_syn CONF14 gas EM64L-G16RevC.01 23-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 49 49 95 95 710 (5D, 7F) 6-311+G(d,p) 141 141 C1[X(C20H23F2N3O)] C1[X(C20H23F2N3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 336.23030639999973 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;4;5;6;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:49nF0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5614,2.0299,-1.4844;2.3254,.3579,-2.6572;.9626,-1.0468,1.7617;.5714,-.866,-.4661;4.74,.396,.9199;4.4934,1.0172,-.2225;-3.1843,1.0114,.8303;-1.8022,.4153,1.1843;-3.9189,-.3383,1.0137;-2.0865,-.1653,2.5904;-3.5432,-.678,2.475;-1.7645,-.7547,.2409;-3.0763,-1.2267,.1382;-3.3218,1.686,-.5324;-.7501,-1.3573,-.4762;-3.394,-2.2999,-.6655;-2.3186,2.8255,-.6854;-4.7449,2.1975,-.7368;-1.0693,-2.4393,-1.3014;-2.3704,-2.9011,-1.3963;1.3247,-.7148,.6527;2.6648,-.117,.4543;3.2476,.7183,-.5266;3.6764,-.2831,1.3722;2.6852,1.3257,-1.7588;6.025,.5498,1.5542;-3.4949,1.7285,1.6023;-.9493,1.0896,1.1488;-4.9894,-.3578,.8105;-2.0024,.6222,3.3414;-1.3729,-.9427,2.851;-3.6345,-1.7445,2.6808;-4.2074,-.1559,3.1664;-3.1126,.949,-1.3147;-4.4128,-2.6572,-.7493;-1.289,2.4669,-.6801;-2.4699,3.3553,-1.6273;-2.4217,3.5563,.1208;-5.4804,1.3935,-.6911;-5.0123,2.9345,.0244;-4.8522,2.6795,-1.7098;-.2848,-2.9195,-1.8736;-2.5905,-3.7356,-2.0491;1.0166,-.7561,-1.3616;3.6851,-.8384,2.2957;3.4124,1.9807,-2.2421;6.1333,1.5525,1.9653;6.1149,-.1756,2.3585;6.8156,.3755,.8284; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-2989074/Gau-6599.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-2989074/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/isopyrazam_syn/gas/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization isopyrazam_syn CONF14 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 19 19 16 14 14 14 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 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 0 2 2 2 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 R52 1 2 3 4 4 4 5 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 14 15 16 16 17 17 17 18 18 18 19 19 20 21 22 22 23 24 25 26 26 26 25 25 21 15 21 44 6 24 26 23 8 9 14 27 10 12 28 11 13 29 11 30 31 32 33 13 15 16 17 18 34 19 20 35 36 37 38 39 40 41 20 42 43 22 23 24 25 45 46 47 48 49 1.3543 1.3687 1.213 1.4099 1.3572 1.0061 1.3236 1.3404 1.4413 1.3167 1.5463 1.5477 1.5267 1.0984 1.5476 1.5034 1.0878 1.5466 1.5052 1.0898 1.5485 1.0915 1.087 1.09 1.0918 1.3979 1.3807 1.3779 1.5259 1.526 1.0949 1.3977 1.394 1.0829 1.0902 1.0913 1.093 1.0906 1.0928 1.0911 1.3839 1.0833 1.0821 1.4807 1.414 1.3761 1.4845 1.0776 1.0915 1.0891 1.0868 1.0873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 15 15 21 6 6 24 5 8 8 8 9 9 14 7 7 7 10 10 12 7 7 7 11 11 13 8 8 8 11 11 30 9 9 9 10 10 32 8 8 13 9 9 12 7 7 7 17 17 18 4 4 12 13 13 20 14 14 14 36 36 37 14 14 14 39 39 40 15 15 20 16 16 19 3 3 4 21 21 23 6 6 22 5 5 22 1 1 1 2 2 23 5 5 5 47 47 48 4 4 4 5 5 5 6 7 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 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 21 44 44 24 26 26 23 9 14 27 14 27 27 10 12 28 12 28 28 11 13 29 13 29 29 11 30 31 30 31 31 10 32 33 32 33 33 13 15 15 12 16 16 17 18 34 18 34 34 12 19 19 20 35 35 36 37 38 37 38 38 39 40 41 40 41 41 20 42 42 19 43 43 4 22 22 23 24 24 22 25 25 22 45 45 2 23 46 23 46 46 47 48 49 48 49 49 124.4049 116.5133 118.4186 112.408 119.7271 127.8039 105.6068 93.4909 117.0809 110.0952 116.6346 110.5984 108.2627 100.86 100.2997 117.0167 106.4292 113.9703 116.2496 100.8434 100.3761 117.3727 106.4952 114.2616 115.525 103.2558 109.8998 111.4385 111.2629 113.4889 107.4898 103.0779 111.8981 110.217 112.8711 111.5183 107.2948 106.5808 133.156 120.2562 106.4558 132.0552 121.4829 111.1103 110.592 108.8532 110.4516 107.7793 107.9433 122.1924 119.2146 118.4719 118.1863 121.2725 120.5265 112.0114 110.9738 111.3029 107.1507 107.7852 107.3914 112.0953 111.1562 111.0522 107.6389 107.2628 107.4105 120.8993 119.3167 119.7839 120.6983 119.9648 119.3365 123.8797 120.2097 115.9077 134.782 121.8196 103.3578 111.3374 117.2079 131.4056 107.2803 122.9477 129.7718 106.4118 111.0358 109.3029 110.799 107.988 111.1426 110.6778 109.1561 109.7157 109.0858 109.1035 109.0765 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 21 21 44 44 15 15 44 44 24 26 6 6 26 26 6 6 6 24 24 24 5 5 9 9 9 14 14 14 27 27 27 8 8 8 14 14 14 27 27 27 8 8 8 9 9 9 27 27 27 7 7 7 12 12 12 28 28 28 7 7 10 10 28 28 7 7 7 13 13 13 29 29 29 7 7 11 11 29 29 8 8 8 30 30 30 31 31 31 8 8 15 15 8 8 13 13 9 9 12 12 7 7 7 18 18 18 34 34 34 7 7 7 17 17 17 34 34 34 4 4 12 12 13 13 35 35 15 15 42 42 3 3 4 4 21 21 24 24 21 21 23 23 6 6 6 22 22 22 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 23 23 15 15 15 15 21 21 21 21 6 6 24 24 24 24 26 26 26 26 26 26 23 23 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 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 25 25 12 19 12 19 3 22 3 22 23 23 22 45 22 45 47 48 49 47 48 49 22 25 10 12 28 10 12 28 10 12 28 11 13 29 11 13 29 11 13 29 17 18 34 17 18 34 17 18 34 11 30 31 11 30 31 11 30 31 13 15 13 15 13 15 10 32 33 10 32 33 10 32 33 12 16 12 16 12 16 9 32 33 9 32 33 9 32 33 9 16 9 16 4 19 4 19 20 35 20 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 20 42 20 42 19 43 19 43 16 43 16 43 23 24 23 24 6 25 6 25 5 45 5 45 1 2 46 1 2 46 58.0 -126.0645 -131.511 44.4245 3.6454 -176.978 -166.6761 12.7005 -0.8858 -178.2646 1.0497 -179.0768 178.1686 -1.9579 71.1185 -168.8091 -49.3356 -105.8141 14.2583 133.7318 0.3773 178.121 -57.0279 52.0934 178.7666 -179.4144 -70.2932 56.38 56.4026 165.5238 -67.803 57.3006 -51.9061 -177.9286 -179.9591 70.8343 -55.1882 -55.6948 -164.9014 69.0761 -57.9497 179.0139 60.5859 -167.3968 69.5668 -48.8611 67.1558 -55.8806 -174.3086 35.9964 -82.7876 158.1657 -68.2668 172.9492 53.9024 162.2589 43.4749 -75.5718 -34.577 144.4214 70.0919 -110.9097 -161.762 17.2364 -36.5025 -158.0639 82.6304 67.8553 -53.7061 -173.0118 -163.3594 75.0792 -44.2265 33.9811 -145.0972 -70.7145 110.2071 161.2395 -17.8388 0.3234 121.2239 -117.9026 118.1572 -120.9424 -0.0688 -120.4611 0.4394 121.3129 0.3471 179.5447 -178.807 0.3906 -2.7804 -178.7448 176.1082 0.1438 178.1262 -0.487 -0.8373 -179.4505 64.6887 -175.6015 -56.0594 -172.1943 -52.4845 67.0577 -54.4921 65.2177 -175.2402 -59.9238 60.592 -179.8868 176.6582 -62.826 56.6952 59.0569 179.5727 -60.9061 -176.2962 3.6406 -0.2089 179.7279 0.7662 -178.9966 179.3902 -0.3726 -0.2527 179.5115 179.8108 -0.4249 -156.9775 20.2842 23.6215 -159.1169 177.8366 0.5123 0.228 -177.0963 -178.7385 1.3995 -0.7359 179.4022 -123.3329 118.6396 -1.432 53.8646 -64.1629 175.7655 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2449.1646139821 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= 1.26D-06 NBF= 710 NBsUse= 706 1.00D-06 EigRej= 5.41D-07 NBFU= 706 Berny optimization. local minimum Step number 23 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00021 0.00115 0.00254 0.00422 0.00429 0.00438 0.00735 0.01210 0.01385 0.01526 0.01631 0.01660 0.01743 0.01842 0.01867 0.01973 0.02183 0.02191 0.02229 0.02238 0.02295 0.02300 0.02353 0.02432 0.02522 0.02752 0.02960 0.03550 0.03748 0.04242 0.04277 0.04410 0.04449 0.04814 0.04844 0.04980 0.05117 0.05179 0.05395 0.05476 0.05484 0.05589 0.05597 0.05683 0.06730 0.06773 0.06950 0.07652 0.07720 0.07808 0.07835 0.09008 0.09188 0.10220 0.10473 0.11592 0.12951 0.15050 0.15882 0.15923 0.15975 0.15985 0.15995 0.15998 0.16000 0.16001 0.16002 0.16017 0.16034 0.16104 0.16116 0.16344 0.16855 0.17123 0.18086 0.22075 0.22334 0.22837 0.23127 0.23629 0.23716 0.23989 0.24220 0.24369 0.24661 0.24938 0.25100 0.25261 0.25795 0.26480 0.28040 0.28818 0.29035 0.29784 0.29872 0.31449 0.31605 0.32492 0.32856 0.33877 0.34160 0.34342 0.34481 0.34555 0.34617 0.34647 0.34673 0.34688 0.34703 0.34787 0.34813 0.34851 0.34906 0.34986 0.35114 0.35162 0.35263 0.35605 0.35668 0.35778 0.35784 0.36309 0.37457 0.39656 0.40077 0.42562 0.43745 0.44922 0.45694 0.46725 0.47260 0.48153 0.49587 0.51780 0.52384 0.53266 0.54021 0.56726 0.59217 0.61709 0.98448 -7.80579091e-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 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 2.59437 2.62949 2.31259 2.68687 2.58391 1.90812 2.54054 2.55393 2.74921 2.51617 2.94821 2.95131 2.90237 2.07505 2.94812 2.85871 2.05315 2.94877 2.86194 2.05857 2.95100 2.06554 2.05569 2.06261 2.06605 2.65687 2.62142 2.61601 2.90187 2.90174 2.07113 2.65525 2.64905 2.04963 2.06435 2.06741 2.07145 2.06534 2.07122 2.06733 2.62871 2.05005 2.04885 2.81239 2.68658 2.61608 2.81213 2.03636 2.05981 2.06046 2.05796 2.06147 2.17722 2.03136 2.06429 1.95870 2.08907 2.23539 1.83570 1.62803 2.04582 1.92088 2.04250 1.92652 1.88794 1.75927 1.75243 2.04962 1.85970 1.98867 2.02017 1.75758 1.75346 2.04819 1.86250 1.99512 2.01332 1.79988 1.91472 1.93545 1.94202 1.98572 1.88509 1.79958 1.94817 1.91968 1.96851 1.94653 1.88144 1.86315 2.32366 2.09620 1.85718 2.30528 2.12061 1.93886 1.93412 1.89241 1.92920 1.88251 1.88479 2.13206 2.07762 2.07162 2.06369 2.11441 2.10482 1.95094 1.93453 1.93431 1.87763 1.88482 1.87884 1.95141 1.93351 1.93621 1.88215 1.87895 1.87878 2.10757 2.07901 2.09661 2.10652 2.09382 2.08284 2.15856 2.09828 2.02634 2.34900 2.12642 1.80725 1.94717 2.04316 2.29214 1.87593 2.14948 2.25776 1.84322 1.94490 1.90116 1.93387 1.88179 1.95446 1.91243 1.89684 1.91788 1.91344 1.90978 1.91342 0.92421 -2.28430 -2.37437 0.70030 0.05001 -3.09529 -2.93187 0.20602 -0.00573 3.12865 0.00742 -3.12799 -3.12622 0.02156 0.99510 3.08561 -1.10383 -2.15498 -0.06446 2.02928 0.00185 3.10734 -1.00270 0.90432 3.10986 3.13773 -1.23844 0.96710 0.97121 2.87823 -1.19942 1.00398 -0.90580 -3.10251 -3.13381 1.23959 -0.95712 -0.96502 -2.87481 1.21166 -1.05477 3.07665 1.01094 -2.96670 1.16472 -0.90100 1.12829 -1.02347 -3.08918 0.63483 -1.43568 2.76668 -1.18713 3.02554 0.94472 2.84650 0.77599 -1.30484 -0.59824 2.52240 1.22866 -1.93388 -2.82340 0.29725 -0.63843 -2.75616 1.43945 1.18480 -0.93293 -3.02050 -2.85083 1.31463 -0.77295 0.59874 -2.52674 -1.22745 1.93025 2.81877 -0.30671 0.00273 2.10662 -2.05642 2.05413 -2.12518 -0.00503 -2.09497 0.00891 2.12906 -0.00066 3.12691 -3.12459 0.00298 -0.03323 -3.10812 3.08518 0.01029 3.10720 -0.00985 -0.01626 -3.13332 1.09476 -3.09387 -1.00878 -3.03384 -0.93929 1.14580 -0.97691 1.11764 -3.08046 -1.04555 1.05436 3.13994 3.08031 -1.10297 0.98262 1.02478 3.12469 -1.07291 -3.08709 0.05460 -0.01008 3.13161 0.01640 -3.12194 3.13360 -0.00475 -0.00340 3.13497 3.13809 -0.00673 -2.81181 0.28882 0.33335 -2.84920 3.10822 0.00945 0.00242 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-0.00001 -0.00002 0.00000 0.00000 0.00002 0.00002 -0.00000 0.00003 0.00000 -0.00001 0.00001 -0.00005 -0.00003 0.00006 -0.00000 0.00005 -0.00002 0.00006 -0.00003 0.00008 -0.00002 -0.00013 -0.00013 -0.00013 -0.00006 -0.00006 -0.00006 2.59441 2.62953 2.31260 2.68688 2.58390 1.90812 2.54056 2.55389 2.74921 2.51618 2.94821 2.95132 2.90235 2.07506 2.94813 2.85870 2.05316 2.94877 2.86192 2.05858 2.95099 2.06554 2.05569 2.06262 2.06605 2.65687 2.62144 2.61602 2.90189 2.90174 2.07114 2.65523 2.64903 2.04963 2.06435 2.06741 2.07144 2.06534 2.07122 2.06733 2.62872 2.05005 2.04885 2.81239 2.68658 2.61610 2.81209 2.03637 2.05980 2.06045 2.05796 2.06147 2.17718 2.03137 2.06430 1.95869 2.08904 2.23542 1.83571 1.62802 2.04580 1.92091 2.04252 1.92651 1.88793 1.75930 1.75240 2.04962 1.85971 1.98867 2.02018 1.75760 1.75343 2.04818 1.86251 1.99510 2.01335 1.79987 1.91472 1.93547 1.94202 1.98572 1.88508 1.79959 1.94817 1.91969 1.96851 1.94653 1.88142 1.86315 2.32364 2.09622 1.85718 2.30530 2.12059 1.93887 1.93415 1.89241 1.92918 1.88250 1.88477 2.13202 2.07767 2.07161 2.06370 2.11441 2.10482 1.95096 1.93453 1.93432 1.87761 1.88482 1.87884 1.95142 1.93352 1.93620 1.88215 1.87894 1.87877 2.10756 2.07903 2.09660 2.10653 2.09381 2.08284 2.15857 2.09827 2.02633 2.34895 2.12647 1.80724 1.94715 2.04315 2.29217 1.87595 2.14947 2.25775 1.84320 1.94493 1.90113 1.93387 1.88178 1.95449 1.91241 1.89687 1.91789 1.91343 1.90978 1.91341 0.92446 -2.28407 -2.37431 0.70034 0.04997 -3.09530 -2.93172 0.20620 -0.00553 3.12870 0.00724 -3.12808 -3.12623 0.02163 0.99461 3.08512 -1.10432 -2.15564 -0.06513 2.02862 0.00170 3.10725 -1.00266 0.90436 3.10988 3.13776 -1.23840 0.96712 0.97124 2.87826 -1.19940 1.00394 -0.90585 -3.10257 -3.13387 1.23952 -0.95720 -0.96509 -2.87488 1.21159 -1.05505 3.07637 1.01065 -2.96697 1.16445 -0.90127 1.12803 -1.02374 -3.08945 0.63482 -1.43569 2.76667 -1.18712 3.02555 0.94473 2.84650 0.77599 -1.30484 -0.59826 2.52238 1.22866 -1.93388 -2.82339 0.29724 -0.63841 -2.75615 1.43948 1.18480 -0.93294 -3.02049 -2.85080 1.31464 -0.77291 0.59877 -2.52672 -1.22744 1.93025 2.81879 -0.30670 0.00273 2.10662 -2.05644 2.05412 -2.12517 -0.00505 -2.09500 0.00890 2.12902 -0.00067 3.12691 -3.12459 0.00299 -0.03324 -3.10812 3.08515 0.01028 3.10722 -0.00986 -0.01626 -3.13333 1.09465 -3.09400 -1.00891 -3.03392 -0.93939 1.14570 -0.97703 1.11750 -3.08059 -1.04564 1.05428 3.13986 3.08020 -1.10306 0.98252 1.02470 3.12463 -1.07298 -3.08707 0.05461 -0.01008 3.13160 0.01639 -3.12194 3.13360 -0.00472 -0.00338 3.13496 3.13812 -0.00672 -2.81183 0.28883 0.33330 -2.84923 3.10828 0.00945 0.00246 -3.09638 -3.11722 0.01758 -0.00561 3.12919 -2.10336 2.13288 0.03111 0.99358 -1.05337 3.12805 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000003 0.000919 0.000236 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.052625e-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 R52 1 2 3 4 4 4 5 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 14 15 16 16 17 17 17 18 18 18 19 19 20 21 22 22 23 24 25 26 26 26 25 25 21 15 21 44 6 24 26 23 8 9 14 27 10 12 28 11 13 29 11 30 31 32 33 13 15 16 17 18 34 19 20 35 36 37 38 39 40 41 20 42 43 22 23 24 25 45 46 47 48 49 1.3729 1.3915 1.2238 1.4218 1.3673 1.0097 1.3444 1.3515 1.4548 1.3315 1.5601 1.5618 1.5359 1.0981 1.5601 1.5128 1.0865 1.5604 1.5145 1.0893 1.5616 1.093 1.0878 1.0915 1.0933 1.406 1.3872 1.3843 1.5356 1.5355 1.096 1.4051 1.4018 1.0846 1.0924 1.094 1.0962 1.0929 1.096 1.094 1.3911 1.0848 1.0842 1.4883 1.4217 1.3844 1.4881 1.0776 1.09 1.0903 1.089 1.0909 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 15 15 21 6 6 24 5 8 8 8 9 9 14 7 7 7 10 10 12 7 7 7 11 11 13 8 8 8 11 11 30 9 9 9 10 10 32 8 8 13 9 9 12 7 7 7 17 17 18 4 4 12 13 13 20 14 14 14 36 36 37 14 14 14 39 39 40 15 15 20 16 16 19 3 3 4 21 21 23 6 6 22 5 5 22 1 1 1 2 2 23 5 5 5 47 47 48 4 4 4 5 5 5 6 7 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 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 21 44 44 24 26 26 23 9 14 27 14 27 27 10 12 28 12 28 28 11 13 29 13 29 29 11 30 31 30 31 31 10 32 33 32 33 33 13 15 15 12 16 16 17 18 34 18 34 34 12 19 19 20 35 35 36 37 38 37 38 38 39 40 41 40 41 41 20 42 42 19 43 43 4 22 22 23 24 24 22 25 25 22 45 45 2 23 46 23 46 46 47 48 49 48 49 49 124.7458 116.3884 118.2752 112.2253 119.6949 128.0782 105.178 93.279 117.2168 110.0585 117.0269 110.3812 108.1707 100.7987 100.4066 117.4347 106.5532 113.9426 115.7473 100.7018 100.4656 117.3526 106.7132 114.312 115.3549 103.1255 109.7055 110.8934 111.2698 113.7731 108.0075 103.1083 111.6221 109.9898 112.7872 111.5278 107.7988 106.7507 133.1357 120.1034 106.4087 132.083 121.5021 111.0885 110.8167 108.4271 110.5351 107.8596 107.9903 122.1581 119.0386 118.695 118.2407 121.1467 120.5975 111.7806 110.8402 110.8281 107.5802 107.9924 107.6497 111.8075 110.7822 110.9365 107.8391 107.6557 107.6461 120.7546 119.1186 120.1268 120.6948 119.9669 119.338 123.6766 120.2223 116.1007 134.5876 121.8347 103.5478 111.5644 117.0643 131.3302 107.4829 123.1559 129.3601 105.6085 111.4348 108.9284 110.8023 107.8189 111.9824 109.574 108.6808 109.8864 109.6318 109.4222 109.631 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 21 21 44 44 15 15 44 44 24 26 6 6 26 26 6 6 6 24 24 24 5 5 9 9 9 14 14 14 27 27 27 8 8 8 14 14 14 27 27 27 8 8 8 9 9 9 27 27 27 7 7 7 12 12 12 28 28 28 7 7 10 10 28 28 7 7 7 13 13 13 29 29 29 7 7 11 11 29 29 8 8 8 30 30 30 31 31 31 8 8 15 15 8 8 13 13 9 9 12 12 7 7 7 18 18 18 34 34 34 7 7 7 17 17 17 34 34 34 4 4 12 12 13 13 35 35 15 15 42 42 3 3 4 4 21 21 24 24 21 21 23 23 6 6 6 22 22 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 23 15 15 15 15 21 21 21 21 6 6 24 24 24 24 26 26 26 26 26 26 23 23 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 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 25 12 19 12 19 3 22 3 22 23 23 22 45 22 45 47 48 49 47 48 49 22 25 10 12 28 10 12 28 10 12 28 11 13 29 11 13 29 11 13 29 17 18 34 17 18 34 17 18 34 11 30 31 11 30 31 11 30 31 13 15 13 15 13 15 10 32 33 10 32 33 10 32 33 12 16 12 16 12 16 9 32 33 9 32 33 9 32 33 9 16 9 16 4 19 4 19 20 35 20 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 20 42 20 42 19 43 19 43 16 43 16 43 23 24 23 24 6 25 6 25 5 45 5 45 1 2 46 1 2 52.9535 -130.8806 -136.0417 40.1242 2.8655 -177.3469 -167.9836 11.804 -0.3285 179.2584 0.4251 -179.2208 -179.119 1.2351 57.0148 176.7923 -63.2449 -123.471 -3.6935 116.2692 0.1061 178.0374 -57.4503 51.8138 178.182 179.7785 -70.9575 55.4107 55.6462 164.9103 -68.7216 57.524 -51.8986 -177.7609 -179.5541 71.0234 -54.839 -55.2919 -164.7144 69.4233 -60.4339 176.279 57.9223 -169.9796 66.7333 -51.6234 64.6465 -58.6406 -176.9972 36.3731 -82.2585 158.5188 -68.0175 173.3509 54.1282 163.0925 44.4608 -74.7618 -34.2768 144.5231 70.3969 -110.8031 -161.7688 17.0312 -36.5792 -157.9163 82.4746 67.8841 -53.453 -173.0621 -163.3403 75.3226 -44.2865 34.3055 -144.7715 -70.3279 110.5951 161.5039 -17.5731 0.1564 120.7002 -117.8244 117.6927 -121.7636 -0.2882 -120.0332 0.5106 121.986 -0.038 179.1586 -179.0257 0.1708 -1.9037 -178.0823 176.768 0.5894 178.0297 -0.5643 -0.9318 -179.5258 62.7254 -177.2656 -57.7989 -173.8261 -53.8172 65.6496 -55.973 64.036 -176.4972 -59.9057 60.4103 179.9055 176.4887 -63.1953 56.2999 58.7157 179.0317 -61.4731 -176.8773 3.1284 -0.5775 179.4283 0.9399 -178.8741 179.542 -0.272 -0.1949 179.6203 179.7993 -0.3855 -161.1051 16.5484 19.0995 -163.2471 178.0879 0.5413 0.1384 -177.4082 -178.6073 1.0093 -0.3261 179.2905 -120.5059 122.2123 1.7899 56.9317 -60.35 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0550210074 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.23030639999973 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2.556877 4.051996 2.501580 2.359308 2.977309 1.765278 0.000000 4.913219 5.796230 5.396882 4.208042 8.171416 7.725617 2.150415 2.865698 2.817610 4.205843 4.183543 2.684526 2.653650 1.095997 3.420263 3.374991 2.142804 2.144449 3.985207 3.964928 5.097021 6.125547 6.463006 7.356252 5.957908 9.578285 3.047273 3.257996 3.172338 4.801444 4.907740 4.887659 4.776198 0.000000 7.691545 7.583737 6.176828 5.329860 9.854025 9.706954 4.201050 4.494074 2.966818 4.808221 3.910819 3.421459 2.155453 4.516339 3.909733 1.084615 5.933428 4.845967 3.410652 2.165475 6.250992 7.657404 8.414573 8.743993 8.230718 11.234792 5.080190 5.460504 2.846611 5.805038 5.052440 3.662499 4.678251 3.933320 0.000000 3.395019 5.075950 4.776032 3.965882 6.616127 6.135669 2.822787 2.843767 4.236340 4.284735 5.013702 3.474895 4.265202 2.190052 3.996746 5.314943 1.092409 3.485057 5.091699 5.653015 4.369477 4.934259 5.065283 6.021754 4.656381 7.917230 3.215531 2.329513 4.917493 4.453840 4.932292 5.911076 5.488543 2.473462 6.095766 0.000000 4.546788 6.172749 6.469168 5.427228 8.243521 7.625576 3.487641 4.159277 4.801636 5.544010 5.889569 4.629858 5.001077 2.179526 5.225459 5.871220 1.094027 2.728699 6.051210 6.334527 6.036286 6.600517 6.567648 7.734016 5.883120 9.534153 3.765621 3.933068 5.137174 5.707392 6.341678 6.817965 6.213383 2.512286 6.433762 1.764145 0.000000 5.059227 6.841754 5.920304 5.529601 7.979969 7.621318 2.771068 3.453997 4.293980 4.538510 5.006136 4.458964 4.891979 2.180981 5.348730 6.055374 1.096162 2.823794 6.425890 6.726285 5.790516 6.420284 6.654352 7.351371 6.345890 9.180217 2.578115 3.167914 4.734586 4.415479 5.436920 6.048749 5.127909 3.063621 6.629966 1.770507 1.767957 0.000000 7.317648 8.287018 7.225465 6.469341 10.405801 10.075461 2.795839 4.256305 2.881421 5.000635 4.271768 4.376525 3.617523 2.190721 5.456109 4.189181 3.487394 1.092930 5.839504 5.298090 7.222558 8.372661 8.845020 9.496175 8.419566 11.767803 3.101363 4.923752 2.351569 5.419686 5.924889 4.971410 4.382931 2.493265 4.129866 4.342628 3.735503 3.835467 0.000000 7.157771 8.543866 7.311766 6.836598 10.172698 9.866119 2.785738 4.280924 3.575174 5.009886 4.611850 4.942269 4.583685 2.180254 6.101425 5.502758 2.802817 1.096044 6.813637 6.556480 7.352970 8.336012 8.751534 9.350291 8.387344 11.448611 2.534975 4.667646 3.348395 5.080347 6.054783 5.551762 4.481143 3.064908 5.639830 3.827803 3.094342 2.660143 1.769109 0.000000 6.679137 7.894508 7.660623 6.649129 10.242857 9.729572 3.485796 4.805976 4.185859 5.889252 5.553125 5.036571 4.682240 2.180646 5.913277 5.293867 2.749222 1.093986 6.395428 6.120786 7.435774 8.348859 8.551672 9.524193 7.911349 11.593030 3.737284 5.132565 3.959986 6.189074 6.818359 6.376569 5.705871 2.498668 5.434247 3.737440 2.498445 3.156649 1.765382 1.767789 0.000000 5.147705 4.006555 4.384302 2.640398 6.726959 6.415757 5.613695 4.793204 5.336757 5.581341 5.913248 3.382358 3.851934 5.719699 2.152833 3.409395 6.314152 6.893444 1.084840 2.150988 3.781982 4.734054 5.208136 5.876957 5.024870 8.088200 6.661721 5.072239 6.015531 6.569576 5.267566 5.804905 6.994572 4.848326 4.306198 5.755205 6.731777 7.229186 6.818452 7.781054 7.244602 0.000000 7.049727 6.255673 5.956949 4.576768 9.015550 8.756804 5.614459 5.347915 4.786275 5.919729 5.581586 3.866646 3.378129 5.717739 3.406984 2.158452 6.798668 6.437272 2.142060 1.084203 5.695982 6.908344 7.496084 8.037792 7.228862 10.389216 6.662782 6.033773 5.053417 7.000102 5.815246 5.273861 6.567077 4.817623 2.495458 6.619585 7.178144 7.699757 5.983551 7.380241 6.809975 2.466784 0.000000 2.777495 2.055783 3.157735 1.009733 4.561794 4.082808 5.134404 4.025866 5.549957 5.099754 6.005536 3.245503 4.423402 5.152569 2.077823 4.751919 5.126626 6.602694 2.672820 4.017379 2.048717 2.549978 2.787633 3.887043 2.632254 5.999078 6.020817 3.731881 6.457415 5.802164 4.859370 6.266366 6.991094 4.529555 5.815382 4.242604 5.565792 5.936186 6.923052 7.323846 6.916201 2.540500 4.731134 0.000000 5.238927 5.284421 2.772049 4.195183 2.140267 3.256889 7.134493 5.605446 7.645252 5.668480 7.123220 5.788995 7.089522 7.861540 5.297454 7.856996 7.543309 9.360263 6.289251 7.492944 2.885245 2.229318 3.266685 1.077598 4.719671 2.848554 7.481919 4.976207 8.733576 5.763294 4.963957 7.312280 7.830658 7.803560 8.885094 6.569709 8.322267 7.757001 9.787972 9.638549 9.974239 6.291015 8.309002 4.578674 0.000000 2.010910 2.013089 5.631819 4.377677 3.818933 2.508284 7.598148 6.642959 8.534061 7.834203 9.007502 6.457861 7.711938 7.227383 5.615109 8.207069 6.413098 8.600799 6.260617 7.538587 4.487889 3.515172 2.148702 4.304838 1.090003 4.883943 8.223035 5.849346 9.424955 8.157845 7.716943 9.503215 9.820273 6.820737 9.235887 5.399313 6.471618 7.026135 9.268507 9.164487 8.612032 5.951199 8.163599 3.668334 5.380737 0.000000 5.736514 6.082971 5.969328 6.611436 2.090032 2.700673 9.517928 8.181279 10.422626 8.603140 10.134621 8.530741 9.930184 9.847555 7.970684 10.745144 9.014538 11.318440 8.966171 10.293887 5.589191 4.204168 3.885574 3.230238 5.030859 1.090349 9.761601 7.249571 11.488660 8.495451 8.160086 10.540929 10.748692 9.837681 11.817419 7.966220 9.513597 9.131511 11.996938 11.532234 11.694543 8.801440 11.083339 6.552166 3.612486 4.957242 0.000000 6.356627 6.412947 5.249201 6.321010 2.077833 3.306515 9.345573 7.882343 10.030378 8.033107 9.540217 8.153586 9.503754 9.916877 7.587624 10.270827 9.322761 11.416242 8.531442 9.817879 5.133231 3.959808 4.196083 2.638200 5.602499 1.089025 9.609164 7.092539 11.118569 7.971853 7.404616 9.791658 10.176134 9.889020 11.321349 8.291801 9.973347 9.456240 11.968372 11.642059 11.928092 8.374826 10.585000 6.433287 2.522151 5.812514 1.781213 0.000000 6.108477 5.795866 6.026088 6.500123 2.094327 2.747186 10.040311 8.606990 10.746377 9.010213 10.473239 8.663658 10.035154 10.394995 7.871481 10.656727 9.744898 11.915379 8.647718 10.010153 5.565797 4.185160 3.904071 3.197269 5.082236 1.090881 10.439313 7.800476 11.820214 9.089878 8.412528 10.722916 11.210922 10.217692 11.732230 8.663764 10.245509 10.024450 12.485559 12.261349 12.298639 8.296918 10.673856 6.334029 3.559994 5.030732 1.780428 1.781640 0.000000 C20H23F2N3O 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 0 336.23030639999973 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;4;5;6;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:49nF0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9709,2.4883,.1269;-2.5801,1.7093,2.0943;-.903,-1.9479,-.5305;-.6325,-.3146,1.0451;-4.8328,-.6301,-.8322;-4.7171,.5881,-.2756;3.0503,.3151,-1.3353;1.7024,-.4377,-1.1104;3.8734,-.7287,-.5154;2.0474,-1.8386,-1.7039;3.5419,-2.0378,-1.2971;1.7225,-.5904,.3945;3.0666,-.7702,.7657;3.1229,1.7785,-.8747;.731,-.5608,1.3642;3.4368,-.9246,2.0906;2.0841,2.6403,-1.607;4.5349,2.3458,-1.0803;1.1013,-.7007,2.7124;2.4341,-.8778,3.0692;-1.3497,-1.0031,.1063;-2.7481,-.5446,-.1154;-3.4618,.653,.1634;-3.6818,-1.3351,-.7633;-3.0309,1.929,.7964;-6.1045,-1.0425,-1.406;3.3312,.2756,-2.3961;.804,.0088,-1.5275;4.9387,-.5388,-.3898;1.9318,-1.8171,-2.7906;1.3802,-2.602,-1.3098;3.6976,-2.9248,-.6805;4.1886,-2.1231,-2.1746;2.8956,1.8161,.1968;4.4763,-1.0553,2.3711;1.0634,2.3195,-1.3867;2.1716,3.6901,-1.3116;2.229,2.5873,-2.6922;5.2842,1.7837,-.5173;4.8165,2.3137,-2.139;4.5884,3.3888,-.7544;.3325,-.6692,3.4771;2.6949,-.9772,4.1169;-1.1268,.3248,1.6504;-3.5742,-2.3287,-1.1663;-3.8423,2.6554,.8436;-6.4091,-.3277,-2.1709;-5.982,-2.0276,-1.8539;-6.8665,-1.0864,-.6266; 0.3507948 0.1209506 0.1182628 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= 729 728 728 728 729 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= 1.38D-06 NBF= 710 NBsUse= 706 1.00D-06 EigRej= 5.75D-07 NBFU= 706 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= 729 728 729 729 729 MxSgAt= 49 MxSgA2= 49. 1 -1.48830885e+00 -1.19558400e-01 -2.87085388e-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 9 9 8 7 7 7 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 -0.012269940 0.007872485 0.001682334 -0.005081286 -0.010325579 -0.009821707 -0.007091648 -0.004376691 0.015910602 0.001359211 0.001683258 -0.005268637 0.008149297 -0.002551305 0.008815787 0.010835993 0.011857541 -0.011686500 -0.002054192 0.005384234 0.001298798 0.007113997 0.004314193 0.000053861 -0.007702382 -0.001432508 -0.000972437 0.004472714 -0.000612800 0.006580391 -0.003997368 -0.002965899 0.005634137 0.002949434 0.000794125 0.000488614 -0.003002365 -0.001472328 -0.000690654 -0.000050833 0.000303727 -0.001661548 -0.003189715 -0.001914087 -0.001014228 -0.004998083 -0.001801363 -0.000246854 0.003551685 0.002590816 -0.001590545 -0.004074004 0.000597021 -0.001695011 0.003749042 -0.002861669 -0.003497296 -0.001457346 -0.004376906 -0.003201991 0.007196416 0.004009619 -0.006433801 -0.004120918 -0.001118709 -0.000339121 -0.009867804 -0.000292939 -0.005774035 -0.002710492 -0.007498787 0.009363422 0.013588340 0.003056073 0.004023329 0.007549069 -0.000012873 0.004366697 -0.000012623 0.000194033 -0.000139231 0.000280963 -0.000981921 -0.000386283 0.000110028 -0.000103917 -0.000366696 0.000060846 0.001206702 0.000685541 0.001469614 -0.000684515 -0.000451021 -0.000035970 -0.001262993 -0.000125747 -0.000858957 0.000879312 0.000609767 0.000229143 -0.000785308 -0.000211795 -0.001333884 -0.000252533 0.000080372 0.001468471 -0.000722076 0.000269841 -0.000512839 0.000915778 -0.001779166 -0.000658340 0.001129522 0.001824542 -0.000985186 -0.001545181 0.000395516 -0.000095764 0.001416995 0.001730607 -0.000031288 0.000950819 -0.001863422 0.001298105 -0.000069223 -0.000476058 -0.000330947 -0.001219613 -0.000931464 0.001766135 0.001130641 -0.002818390 -0.000584378 -0.000027085 -0.000039049 -0.000319994 0.000430181 -0.000222757 -0.000319132 0.002069202 0.000245769 -0.000335563 -0.001318807 0.001339193 0.000884738 -0.000198665 -0.001693676 0.015910602 0.004179931 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1215.53233318791 -1215.53233545962 -0.000002271703 -1215.53233546558 -0.000000005963 -1215.53233548006 -0.000000014484 -1215.53233548170 -0.000000001635 -1215.53233548198 -0.000000000281 -1215.53233548190 0.000000000076 -1215.53233548203 -0.000000000129 -1215.53233548 8 1.210545561767e+03 -7.700786763108e+03 2.843734682737e+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) PT112658.900S 2021-12-23T16:26:06.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 F F O N N N 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 -0.051849 -0.101792 -0.258863 0.144752 0.066997 -0.096234 0.387802 -0.350667 -0.125814 -0.545512 -0.545359 0.359960 -0.000987 -0.076991 -0.094864 0.112356 -0.573078 -0.475745 -0.089764 -0.134127 -0.845831 1.145435 -0.927461 0.073627 -0.147690 -0.262900 0.126655 0.141939 0.119547 0.133600 0.180662 0.138276 0.136632 0.148261 0.106980 0.154039 0.133872 0.134966 0.126196 0.135412 0.136175 0.109514 0.121682 0.269450 0.144203 0.195225 0.184816 0.153285 0.183212 -0.00000 -24.70661 -24.70131 -19.09208 -14.42717 -14.36390 -14.34758 -10.35755 -10.28729 -10.24059 -10.23604 -10.23263 -10.21382 -10.20303 -10.17236 -10.17171 -10.17111 -10.16999 -10.16950 -10.16890 -10.16817 -10.16693 -10.16405 -10.15892 -10.15197 -10.15058 -10.14813 -1.27020 -1.21260 -1.09065 -1.04685 -0.94109 -0.88894 -0.88554 -0.83249 -0.82309 -0.78597 -0.77158 -0.75552 -0.73668 -0.71605 -0.70217 -0.68702 -0.67520 -0.65900 -0.62358 -0.61307 -0.60793 -0.59456 -0.57688 -0.57554 -0.56383 -0.55735 -0.55111 -0.54287 -0.52333 -0.51315 -0.51077 -0.49861 -0.48369 -0.47462 -0.45626 -0.45477 -0.45162 -0.45008 -0.44222 -0.43599 -0.43124 -0.43037 -0.42639 -0.41992 -0.41922 -0.41482 -0.40623 -0.40011 -0.39621 -0.37817 -0.37390 -0.37188 -0.36711 -0.35563 -0.35233 -0.33776 -0.33662 -0.33258 -0.32369 -0.31613 -0.31581 -0.30814 -0.29820 -0.29290 -0.28865 -0.27885 -0.26585 -0.23440 -0.22957 -0.04098 -0.02913 -0.00955 -0.00791 -0.00138 0.00381 0.01180 0.01457 0.01882 0.02268 0.02702 0.02939 0.03433 0.03698 0.03965 0.04259 0.04661 0.04766 0.05537 0.05706 0.06031 0.06438 0.06614 0.06828 0.07331 0.07343 0.07962 0.08167 0.08626 0.09142 0.09503 0.09520 0.09733 0.10204 0.10458 0.10769 0.11033 0.11284 0.11599 0.12335 0.12594 0.12891 0.13126 0.13622 0.13978 0.14165 0.14214 0.14522 0.15149 0.15271 0.15404 0.15731 0.16002 0.16095 0.16423 0.16684 0.17098 0.17442 0.17465 0.17630 0.17891 0.18237 0.18309 0.18422 0.18797 0.18888 0.19008 0.19194 0.19455 0.19489 0.19841 0.19999 0.20521 0.20855 0.21147 0.21254 0.21432 0.21684 0.21889 0.22171 0.22380 0.22448 0.22812 0.22978 0.23153 0.23746 0.23808 0.24166 0.24452 0.24631 0.24675 0.24998 0.25086 0.25421 0.25551 0.25751 0.26330 0.26615 0.26640 0.27163 0.27223 0.27441 0.27749 0.28180 0.28261 0.28503 0.29015 0.29145 0.29396 0.29954 0.30113 0.30305 0.30482 0.31179 0.31444 0.31674 0.31964 0.32107 0.32625 0.33037 0.33211 0.33610 0.33945 0.34412 0.34865 0.35113 0.35456 0.36233 0.36564 0.36742 0.37398 0.38065 0.38263 0.38896 0.38937 0.39129 0.39407 0.39974 0.40631 0.41191 0.41257 0.41694 0.42042 0.42779 0.43241 0.43808 0.44668 0.44785 0.45172 0.46032 0.46272 0.46849 0.47136 0.48310 0.48417 0.49406 0.50294 0.50697 0.50940 0.51718 0.52269 0.52609 0.53152 0.53356 0.54242 0.55046 0.55473 0.56304 0.56824 0.57250 0.57367 0.57720 0.58078 0.58818 0.59303 0.60402 0.60535 0.60851 0.61022 0.61455 0.62320 0.62867 0.63324 0.63960 0.65093 0.65281 0.66055 0.66579 0.67120 0.67676 0.67933 0.68030 0.68334 0.68841 0.69245 0.69369 0.69768 0.70287 0.70779 0.70959 0.71511 0.71821 0.72322 0.72548 0.73225 0.73791 0.73923 0.74184 0.74504 0.74617 0.75175 0.75337 0.75777 0.76114 0.76531 0.77606 0.77958 0.78306 0.78947 0.79447 0.79772 0.79826 0.81200 0.81414 0.82120 0.82582 0.82866 0.83901 0.84266 0.85062 0.85424 0.85798 0.85982 0.86424 0.86847 0.88151 0.88745 0.89889 0.90419 0.90748 0.92197 0.93143 0.93582 0.95240 0.95738 0.96038 0.97457 0.97846 0.98960 0.99793 1.00333 1.00734 1.01310 1.02119 1.02699 1.04220 1.04821 1.05901 1.06424 1.07521 1.08156 1.08679 1.10364 1.10514 1.10851 1.11274 1.12125 1.12983 1.13673 1.14978 1.15720 1.17281 1.18097 1.19062 1.19499 1.20737 1.22606 1.23395 1.24928 1.26235 1.27834 1.28489 1.29553 1.30567 1.30625 1.31481 1.33151 1.33944 1.35311 1.35659 1.37104 1.37984 1.38439 1.40422 1.41215 1.41829 1.43248 1.43699 1.44325 1.45081 1.45752 1.47250 1.47917 1.48215 1.48548 1.49565 1.49971 1.50243 1.50751 1.51567 1.52265 1.52606 1.52828 1.53192 1.53360 1.54201 1.54478 1.55512 1.56560 1.58264 1.58666 1.59449 1.59803 1.59957 1.60524 1.61044 1.61683 1.62258 1.62466 1.62517 1.63457 1.64015 1.64588 1.65034 1.65454 1.65795 1.66397 1.66835 1.68304 1.68800 1.69656 1.70819 1.71408 1.71640 1.72661 1.73115 1.73401 1.74079 1.75290 1.76252 1.76585 1.77122 1.78222 1.79204 1.79836 1.80794 1.81731 1.81871 1.82505 1.82900 1.83765 1.84190 1.85222 1.85976 1.86068 1.87231 1.88131 1.88674 1.89101 1.89992 1.91154 1.91288 1.91850 1.93408 1.94914 1.95050 1.95853 1.97190 1.97561 1.97828 1.98875 1.99961 2.00164 2.00892 2.01033 2.02725 2.03345 2.03606 2.04560 2.05014 2.05493 2.05831 2.06305 2.06804 2.08061 2.08991 2.10187 2.11522 2.14187 2.15238 2.16350 2.16756 2.17224 2.18122 2.18720 2.18840 2.21131 2.22305 2.22750 2.23940 2.25558 2.27105 2.28443 2.30100 2.30903 2.32249 2.32823 2.33673 2.34549 2.36326 2.36803 2.37813 2.38180 2.40852 2.41986 2.43303 2.43665 2.44261 2.45294 2.45380 2.45561 2.47896 2.48207 2.48624 2.49763 2.50653 2.51159 2.52253 2.54067 2.54933 2.55226 2.55746 2.57062 2.57486 2.58177 2.59118 2.60997 2.61871 2.62807 2.63522 2.64342 2.65433 2.66383 2.69184 2.69716 2.70721 2.71192 2.71891 2.72646 2.73244 2.74150 2.74297 2.74661 2.75692 2.76717 2.76873 2.77506 2.78733 2.78906 2.79509 2.79997 2.81205 2.81896 2.82969 2.84394 2.85313 2.85859 2.86416 2.88344 2.89283 2.90117 2.90929 2.91769 2.92957 2.93984 2.94966 2.96145 2.96573 2.96809 2.98808 3.00525 3.00900 3.02340 3.02834 3.03424 3.04703 3.05238 3.05998 3.08019 3.08525 3.09152 3.10974 3.11662 3.16287 3.17264 3.17871 3.19758 3.21051 3.22921 3.25465 3.29153 3.30436 3.30955 3.31606 3.35959 3.38695 3.40066 3.41834 3.42245 3.45503 3.47732 3.49076 3.51205 3.55103 3.61035 3.61686 3.64426 3.66893 3.67394 3.68559 3.70411 3.70908 3.74179 3.76881 3.77534 3.79400 3.79618 3.80518 3.81757 3.82501 3.84480 3.84612 3.84838 3.85735 3.89498 3.93729 3.97249 3.97718 3.99236 3.99620 4.01180 4.04678 4.05851 4.07148 4.09278 4.11706 4.13832 4.14582 4.18410 4.21206 4.25944 4.28626 4.30463 4.33193 4.36826 4.37528 4.39726 4.43344 4.59428 4.76629 4.87338 4.88664 4.90828 4.97765 5.11724 5.15206 5.33163 5.43079 5.84643 6.35734 6.39083 6.41465 6.46811 6.56859 6.67521 23.63244 23.66497 23.75202 23.84862 23.87982 23.89518 23.89865 23.90854 23.94497 23.95782 23.97297 23.98956 23.99620 24.00575 24.04512 24.10401 24.10944 24.11609 24.14467 24.21438 35.49041 35.56637 35.66750 50.06288 66.76277 66.82872 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 F F O N N N 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 -0.065261 -0.109565 -0.266660 0.131934 0.045217 -0.080155 0.284119 -0.323464 -0.103456 -0.480878 -0.553091 0.329498 -0.000464 -0.044646 -0.077904 0.096853 -0.568047 -0.486323 -0.120474 -0.160298 -0.739651 1.229658 -1.022718 0.032070 -0.108776 -0.258529 0.127739 0.136719 0.120134 0.131333 0.180058 0.138765 0.136646 0.145744 0.108444 0.148172 0.135203 0.134883 0.127528 0.135341 0.136761 0.111317 0.123319 0.272194 0.147621 0.199733 0.185614 0.153360 0.184381 -0.00000 -1.55921413e+00 -2.09426892e-01 -3.87909353e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.9631 -0.5323 -0.9860 4.1185 -121.5755 -159.6746 -150.0511 8.6650 8.5348 1.8719 22.1915 -15.9075 -6.2840 8.6650 8.5348 1.8719 -219.7477 34.7567 13.5766 -46.7038 -61.8701 -49.9797 -23.8199 -3.5246 0.1249 -18.2959 -8372.6893 -2158.0384 -1914.2665 262.1865 363.0089 -35.3415 79.0739 39.9406 15.1754 -1852.5140 -1806.9742 -717.5824 110.2141 5.0612 -3.0997 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 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Gaussian 16 GINC-VELLON APULGAR Optimization isopyrazam_syn CONF14 gas EM64L-G16RevC.01 141 C1[X(C20H23F2N3O)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.23030639999973 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Optimization isopyrazam_syn CONF14 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 19 19 16 14 14 14 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 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 0 2 2 2 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 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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: "/home/apulgar/almacen/pesticidas/gaussian_results/C2/isopyrazam_syn/gas/CONF14/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 2 3 4 4 4 5 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 14 15 16 16 17 17 17 18 18 18 19 19 20 21 22 22 23 24 25 26 26 26 25 25 21 15 21 44 6 24 26 23 8 9 14 27 10 12 28 11 13 29 11 30 31 32 33 13 15 16 17 18 34 19 20 35 36 37 38 39 40 41 20 42 43 22 23 24 25 45 46 47 48 49 1.3729 1.3915 1.2238 1.4218 1.3673 1.0097 1.3444 1.3515 1.4548 1.3315 1.5601 1.5618 1.5359 1.0981 1.5601 1.5128 1.0865 1.5604 1.5145 1.0893 1.5616 1.093 1.0878 1.0915 1.0933 1.406 1.3872 1.3843 1.5356 1.5355 1.096 1.4051 1.4018 1.0846 1.0924 1.094 1.0962 1.0929 1.096 1.094 1.3911 1.0848 1.0842 1.4883 1.4217 1.3844 1.4881 1.0776 1.09 1.0903 1.089 1.0909 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 15 15 21 6 6 24 5 8 8 8 9 9 14 7 7 7 10 10 12 7 7 7 11 11 13 8 8 8 11 11 30 9 9 9 10 10 32 8 8 13 9 9 12 7 7 7 17 17 18 4 4 12 13 13 20 14 14 14 36 36 37 14 14 14 39 39 40 15 15 20 16 16 19 3 3 4 21 21 23 6 6 22 5 5 22 1 1 1 2 2 23 5 5 5 47 47 48 4 4 4 5 5 5 6 7 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 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 21 44 44 24 26 26 23 9 14 27 14 27 27 10 12 28 12 28 28 11 13 29 13 29 29 11 30 31 30 31 31 10 32 33 32 33 33 13 15 15 12 16 16 17 18 34 18 34 34 12 19 19 20 35 35 36 37 38 37 38 38 39 40 41 40 41 41 20 42 42 19 43 43 4 22 22 23 24 24 22 25 25 22 45 45 2 23 46 23 46 46 47 48 49 48 49 49 124.7458 116.3884 118.2752 112.2253 119.6949 128.0782 105.178 93.279 117.2168 110.0585 117.0269 110.3812 108.1707 100.7987 100.4066 117.4347 106.5532 113.9426 115.7473 100.7018 100.4656 117.3526 106.7132 114.312 115.3549 103.1255 109.7055 110.8934 111.2698 113.7731 108.0075 103.1083 111.6221 109.9898 112.7872 111.5278 107.7988 106.7507 133.1357 120.1034 106.4087 132.083 121.5021 111.0885 110.8167 108.4271 110.5351 107.8596 107.9903 122.1581 119.0386 118.695 118.2407 121.1467 120.5975 111.7806 110.8402 110.8281 107.5802 107.9924 107.6497 111.8075 110.7822 110.9365 107.8391 107.6557 107.6461 120.7546 119.1186 120.1268 120.6948 119.9669 119.338 123.6766 120.2223 116.1007 134.5876 121.8347 103.5478 111.5644 117.0643 131.3302 107.4829 123.1559 129.3601 105.6085 111.4348 108.9284 110.8023 107.8189 111.9824 109.574 108.6808 109.8864 109.6318 109.4222 109.631 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 21 21 44 44 15 15 44 44 24 26 6 6 26 26 6 6 6 24 24 24 5 5 9 9 9 14 14 14 27 27 27 8 8 8 14 14 14 27 27 27 8 8 8 9 9 9 27 27 27 7 7 7 12 12 12 28 28 28 7 7 10 10 28 28 7 7 7 13 13 13 29 29 29 7 7 11 11 29 29 8 8 8 30 30 30 31 31 31 8 8 15 15 8 8 13 13 9 9 12 12 7 7 7 18 18 18 34 34 34 7 7 7 17 17 17 34 34 34 4 4 12 12 13 13 35 35 15 15 42 42 3 3 4 4 21 21 24 24 21 21 23 23 6 6 6 22 22 22 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 23 23 15 15 15 15 21 21 21 21 6 6 24 24 24 24 26 26 26 26 26 26 23 23 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 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 25 25 12 19 12 19 3 22 3 22 23 23 22 45 22 45 47 48 49 47 48 49 22 25 10 12 28 10 12 28 10 12 28 11 13 29 11 13 29 11 13 29 17 18 34 17 18 34 17 18 34 11 30 31 11 30 31 11 30 31 13 15 13 15 13 15 10 32 33 10 32 33 10 32 33 12 16 12 16 12 16 9 32 33 9 32 33 9 32 33 9 16 9 16 4 19 4 19 20 35 20 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 20 42 20 42 19 43 19 43 16 43 16 43 23 24 23 24 6 25 6 25 5 45 5 45 1 2 46 1 2 46 52.9535 -130.8806 -136.0417 40.1242 2.8655 -177.3469 -167.9836 11.804 -0.3285 179.2584 0.4251 -179.2208 -179.119 1.2351 57.0148 176.7923 -63.2449 -123.471 -3.6935 116.2692 0.1061 178.0374 -57.4503 51.8138 178.182 179.7785 -70.9575 55.4107 55.6462 164.9103 -68.7216 57.524 -51.8986 -177.7609 -179.5541 71.0234 -54.839 -55.2919 -164.7144 69.4233 -60.4339 176.279 57.9223 -169.9796 66.7333 -51.6234 64.6465 -58.6406 -176.9972 36.3731 -82.2585 158.5188 -68.0175 173.3509 54.1282 163.0925 44.4608 -74.7618 -34.2768 144.5231 70.3969 -110.8031 -161.7688 17.0312 -36.5792 -157.9163 82.4746 67.8841 -53.453 -173.0621 -163.3403 75.3226 -44.2865 34.3055 -144.7715 -70.3279 110.5951 161.5039 -17.5731 0.1564 120.7002 -117.8244 117.6927 -121.7636 -0.2882 -120.0332 0.5106 121.986 -0.038 179.1586 -179.0257 0.1708 -1.9037 -178.0823 176.768 0.5894 178.0297 -0.5643 -0.9318 -179.5258 62.7254 -177.2656 -57.7989 -173.8261 -53.8172 65.6496 -55.973 64.036 -176.4972 -59.9057 60.4103 179.9055 176.4887 -63.1953 56.2999 58.7157 179.0317 -61.4731 -176.8773 3.1284 -0.5775 179.4283 0.9399 -178.8741 179.542 -0.272 -0.1949 179.6203 179.7993 -0.3855 -161.1051 16.5484 19.0995 -163.2471 178.0879 0.5413 0.1384 -177.4082 -178.6073 1.0093 -0.3261 179.2905 -120.5059 122.2123 1.7899 56.9317 -60.35 179.2276 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00020 0.00119 0.00187 0.00303 0.00330 0.00381 0.00435 0.00579 0.00748 0.00853 0.00945 0.01169 0.01334 0.01451 0.01482 0.01703 0.01757 0.01829 0.01904 0.01970 0.02099 0.02290 0.02539 0.02665 0.02772 0.02898 0.03307 0.03644 0.03692 0.03772 0.03891 0.04000 0.04305 0.04318 0.04508 0.04570 0.04613 0.04700 0.04739 0.04773 0.04823 0.04886 0.05010 0.05334 0.05819 0.05849 0.06002 0.06068 0.06809 0.07287 0.07860 0.08656 0.08698 0.08823 0.10042 0.10664 0.10931 0.11491 0.11744 0.11867 0.12176 0.12291 0.12401 0.13213 0.13253 0.13691 0.13807 0.14291 0.14378 0.15101 0.15697 0.15898 0.16424 0.17622 0.17768 0.18198 0.18330 0.18827 0.18878 0.19303 0.19439 0.19578 0.19896 0.20208 0.20707 0.21742 0.21876 0.22201 0.22963 0.23611 0.24328 0.24802 0.25750 0.25854 0.28063 0.28130 0.29450 0.30163 0.30286 0.30882 0.31218 0.32150 0.32594 0.32614 0.32765 0.32808 0.32953 0.33055 0.33138 0.33371 0.33719 0.33742 0.33925 0.33989 0.34085 0.34143 0.34161 0.34369 0.34647 0.34731 0.34836 0.34923 0.35502 0.35583 0.35980 0.37162 0.37457 0.38570 0.39611 0.41749 0.42495 0.43030 0.44725 0.45418 0.45863 0.47456 0.48910 0.51744 0.54328 0.56328 0.79085 Angle between quadratic step and forces= 76.92 degrees. 1 2 0.00030858 0.00000005 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 2.59437 2.62949 2.31259 2.68687 2.58391 1.90812 2.54054 2.55393 2.74921 2.51617 2.94821 2.95131 2.90237 2.07505 2.94812 2.85871 2.05315 2.94877 2.86194 2.05857 2.95100 2.06554 2.05569 2.06261 2.06605 2.65687 2.62142 2.61601 2.90187 2.90174 2.07113 2.65525 2.64905 2.04963 2.06435 2.06741 2.07145 2.06534 2.07122 2.06733 2.62871 2.05005 2.04885 2.81239 2.68658 2.61608 2.81213 2.03636 2.05981 2.06046 2.05796 2.06147 2.17722 2.03136 2.06429 1.95870 2.08907 2.23539 1.83570 1.62803 2.04582 1.92088 2.04250 1.92652 1.88794 1.75927 1.75243 2.04962 1.85970 1.98867 2.02017 1.75758 1.75346 2.04819 1.86250 1.99512 2.01332 1.79988 1.91472 1.93545 1.94202 1.98572 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-0.01007 3.13161 0.01638 -3.12194 3.13360 -0.00472 -0.00339 3.13496 3.13811 -0.00673 -2.81177 0.28884 0.33335 -2.84923 3.10824 0.00941 0.00247 -3.09636 -3.11725 0.01765 -0.00569 3.12922 -2.10330 2.13293 0.03118 0.99363 -1.05332 3.12812 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000003 0.001611 0.000309 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.675891e-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 R52 1 2 3 4 4 4 5 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 14 15 16 16 17 17 17 18 18 18 19 19 20 21 22 22 23 24 25 26 26 26 25 25 21 15 21 44 6 24 26 23 8 9 14 27 10 12 28 11 13 29 11 30 31 32 33 13 15 16 17 18 34 19 20 35 36 37 38 39 40 41 20 42 43 22 23 24 25 45 46 47 48 49 1.3729 1.3915 1.2238 1.4218 1.3673 1.0097 1.3444 1.3515 1.4548 1.3315 1.5601 1.5618 1.5359 1.0981 1.5601 1.5128 1.0865 1.5604 1.5145 1.0893 1.5616 1.093 1.0878 1.0915 1.0933 1.406 1.3872 1.3843 1.5356 1.5355 1.096 1.4051 1.4018 1.0846 1.0924 1.094 1.0962 1.0929 1.096 1.094 1.3911 1.0848 1.0842 1.4883 1.4217 1.3844 1.4881 1.0776 1.09 1.0903 1.089 1.0909 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 15 15 21 6 6 24 5 8 8 8 9 9 14 7 7 7 10 10 12 7 7 7 11 11 13 8 8 8 11 11 30 9 9 9 10 10 32 8 8 13 9 9 12 7 7 7 17 17 18 4 4 12 13 13 20 14 14 14 36 36 37 14 14 14 39 39 40 15 15 20 16 16 19 3 3 4 21 21 23 6 6 22 5 5 22 1 1 1 2 2 23 5 5 5 47 47 48 4 4 4 5 5 5 6 7 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 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 21 44 44 24 26 26 23 9 14 27 14 27 27 10 12 28 12 28 28 11 13 29 13 29 29 11 30 31 30 31 31 10 32 33 32 33 33 13 15 15 12 16 16 17 18 34 18 34 34 12 19 19 20 35 35 36 37 38 37 38 38 39 40 41 40 41 41 20 42 42 19 43 43 4 22 22 23 24 24 22 25 25 22 45 45 2 23 46 23 46 46 47 48 49 48 49 49 124.7458 116.3884 118.2752 112.2253 119.6949 128.0782 105.178 93.279 117.2168 110.0585 117.0269 110.3812 108.1707 100.7987 100.4066 117.4347 106.5532 113.9426 115.7473 100.7018 100.4656 117.3526 106.7132 114.312 115.3549 103.1255 109.7055 110.8934 111.2698 113.7731 108.0075 103.1083 111.6221 109.9898 112.7872 111.5278 107.7988 106.7507 133.1357 120.1034 106.4087 132.083 121.5021 111.0885 110.8167 108.4271 110.5351 107.8596 107.9903 122.1581 119.0386 118.695 118.2407 121.1467 120.5975 111.7806 110.8402 110.8281 107.5802 107.9924 107.6497 111.8075 110.7822 110.9365 107.8391 107.6557 107.6461 120.7546 119.1186 120.1268 120.6948 119.9669 119.338 123.6766 120.2223 116.1007 134.5876 121.8347 103.5478 111.5644 117.0643 131.3302 107.4829 123.1559 129.3601 105.6085 111.4348 108.9284 110.8023 107.8189 111.9824 109.574 108.6808 109.8864 109.6318 109.4222 109.631 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 21 21 44 44 15 15 44 44 24 26 6 6 26 26 6 6 6 24 24 24 5 5 9 9 9 14 14 14 27 27 27 8 8 8 14 14 14 27 27 27 8 8 8 9 9 9 27 27 27 7 7 7 12 12 12 28 28 28 7 7 10 10 28 28 7 7 7 13 13 13 29 29 29 7 7 11 11 29 29 8 8 8 30 30 30 31 31 31 8 8 15 15 8 8 13 13 9 9 12 12 7 7 7 18 18 18 34 34 34 7 7 7 17 17 17 34 34 34 4 4 12 12 13 13 35 35 15 15 42 42 3 3 4 4 21 21 24 24 21 21 23 23 6 6 6 22 22 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 23 15 15 15 15 21 21 21 21 6 6 24 24 24 24 26 26 26 26 26 26 23 23 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 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 25 12 19 12 19 3 22 3 22 23 23 22 45 22 45 47 48 49 47 48 49 22 25 10 12 28 10 12 28 10 12 28 11 13 29 11 13 29 11 13 29 17 18 34 17 18 34 17 18 34 11 30 31 11 30 31 11 30 31 13 15 13 15 13 15 10 32 33 10 32 33 10 32 33 12 16 12 16 12 16 9 32 33 9 32 33 9 32 33 9 16 9 16 4 19 4 19 20 35 20 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 20 42 20 42 19 43 19 43 16 43 16 43 23 24 23 24 6 25 6 25 5 45 5 45 1 2 46 1 2 52.9535 -130.8806 -136.0417 40.1242 2.8655 -177.3469 -167.9836 11.804 -0.3285 179.2584 0.4251 -179.2208 -179.119 1.2351 57.0148 176.7923 -63.2449 -123.471 -3.6935 116.2692 0.1061 178.0374 -57.4503 51.8138 178.182 179.7785 -70.9575 55.4107 55.6462 164.9103 -68.7216 57.524 -51.8986 -177.7609 -179.5541 71.0234 -54.839 -55.2919 -164.7144 69.4233 -60.4339 176.279 57.9223 -169.9796 66.7333 -51.6234 64.6465 -58.6406 -176.9972 36.3731 -82.2585 158.5188 -68.0175 173.3509 54.1282 163.0925 44.4608 -74.7618 -34.2768 144.5231 70.3969 -110.8031 -161.7688 17.0312 -36.5792 -157.9163 82.4746 67.8841 -53.453 -173.0621 -163.3403 75.3226 -44.2865 34.3055 -144.7715 -70.3279 110.5951 161.5039 -17.5731 0.1564 120.7002 -117.8244 117.6927 -121.7636 -0.2882 -120.0332 0.5106 121.986 -0.038 179.1586 -179.0257 0.1708 -1.9037 -178.0823 176.768 0.5894 178.0297 -0.5643 -0.9318 -179.5258 62.7254 -177.2656 -57.7989 -173.8261 -53.8172 65.6496 -55.973 64.036 -176.4972 -59.9057 60.4103 179.9055 176.4887 -63.1953 56.2999 58.7157 179.0317 -61.4731 -176.8773 3.1284 -0.5775 179.4283 0.9399 -178.8741 179.542 -0.272 -0.1949 179.6203 179.7993 -0.3855 -161.1051 16.5484 19.0995 -163.2471 178.0879 0.5413 0.1384 -177.4082 -178.6073 1.0093 -0.3261 179.2905 -120.5059 122.2123 1.7899 56.9317 -60.35 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 95 95 2431.0289680144 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 -0.0547848923 0.000000 2.202036 0.000000 4.610027 4.803897 0.000000 3.238932 2.998409 2.285383 0.000000 4.339994 4.371774 4.155798 4.611502 0.000000 3.363725 3.382364 4.587322 4.386661 1.344398 0.000000 5.663287 6.738526 4.625702 4.430076 7.955464 7.844084 0.000000 4.856495 5.763694 3.066777 3.180096 6.543963 6.554344 1.560126 0.000000 6.702002 7.375794 4.929594 4.786418 8.712523 8.694145 1.561768 2.269768 0.000000 6.182322 6.959103 3.177132 4.130587 7.039750 7.327232 2.404136 1.560079 2.445155 0.000000 7.273542 7.938669 4.511463 5.087362 8.504914 8.726423 2.403981 2.445180 1.560419 1.561601 0.000000 4.815746 5.166329 3.097058 2.458766 6.669239 6.580793 2.361161 1.512767 2.339511 2.463145 2.875212 0.000000 6.033449 6.308681 4.338776 3.737579 8.060641 7.969688 2.364745 2.343317 1.514471 2.877333 2.467339 1.405953 0.000000 5.239597 6.429970 5.496535 4.708467 8.312408 7.952436 1.535869 2.642855 2.641584 3.863584 3.862356 3.030443 3.031453 0.000000 4.257686 4.080416 2.860736 1.421832 5.982032 5.804353 3.665171 2.661278 3.665494 3.574833 4.143159 1.387198 2.420217 4.025670 0.000000 6.689295 6.568148 5.172163 4.245542 8.775865 8.623990 3.663720 3.673070 2.649569 4.142993 3.567532 2.434560 1.384332 4.024679 2.825146 0.000000 4.412754 6.026778 5.579756 4.810969 7.690277 7.227793 2.532625 3.141147 3.967774 4.480151 4.909802 3.817682 4.269271 1.535605 4.572330 5.311357 0.000000 6.618316 7.817084 6.950450 6.188474 9.832150 9.451773 2.528439 3.971373 3.195168 4.907711 4.499901 4.325045 3.908072 1.535537 5.375279 4.685725 2.523930 0.000000 5.127683 4.443362 4.011109 2.436263 6.912547 6.666599 4.605813 3.878632 4.254798 4.657638 4.880604 2.402160 2.767101 4.806245 1.405097 2.427121 5.548450 5.954393 0.000000 6.276304 5.725940 5.023889 3.717375 8.251726 8.029759 4.604555 4.265904 3.865597 4.884209 4.651634 2.782597 2.391221 4.804628 2.430700 1.401815 5.862292 5.658900 1.391051 0.000000 3.546344 3.580983 1.223772 1.367344 3.626531 3.743948 4.814147 3.334023 5.267166 3.939027 5.193126 3.113225 4.471389 5.357616 2.471296 5.182126 5.291680 6.874027 3.590370 4.807506 0.000000 3.140262 3.160838 2.355002 2.423860 2.206158 2.277182 5.987369 4.561662 6.636147 5.214944 6.571984 4.499857 5.885446 6.359382 3.780666 6.577521 5.976560 7.894769 4.778997 6.091657 1.488255 0.000000 2.364843 2.370953 3.713928 3.117373 2.125473 1.331498 6.690802 5.429631 7.494945 6.328231 7.643632 5.336309 6.708805 6.760310 4.527035 7.334342 6.151479 8.267913 5.399215 6.748956 2.684527 1.421679 0.000000 4.282308 4.318331 2.855047 3.689084 1.351484 2.237951 6.954917 5.469497 7.583542 5.827739 7.277416 5.576882 6.942474 7.483990 4.959659 7.680327 7.054197 9.009052 5.946513 7.231992 2.510949 1.384368 2.204482 0.000000 1.372880 1.391464 4.617259 3.293653 3.528256 2.406329 6.643044 5.625112 7.513577 6.799760 7.957451 5.394857 6.668376 6.378460 4.546812 7.186751 5.696147 7.806218 5.259495 6.550646 3.449674 2.651405 1.488113 3.675687 0.000000 5.648340 5.678579 5.351790 6.039863 1.454821 2.421095 9.255163 7.835889 10.022490 8.196147 9.698240 8.044167 9.428681 9.663585 7.391203 10.162507 8.980962 11.170639 8.306757 9.641740 4.989638 3.630299 3.510293 2.523534 4.809118 0.000000 6.274865 7.560672 5.133533 5.282157 8.361681 8.328868 1.098071 2.194285 2.199859 2.568459 2.569770 3.335470 3.340678 2.148608 4.647638 4.645618 2.787482 2.732358 5.658761 5.657215 5.459738 6.544696 7.268999 7.378547 7.307741 9.578679 0.000000 4.072502 5.240438 2.781462 2.964177 5.715378 5.690857 2.275164 1.086479 3.314998 2.233833 3.426006 2.212885 3.314325 2.989143 2.948169 4.570920 2.927483 4.425033 4.309088 4.957108 2.886536 3.862402 4.633706 4.744742 4.878001 6.989125 2.685594 0.000000 7.561255 8.231517 6.010904 5.757409 9.781943 9.722019 2.277979 3.317079 1.089349 3.431587 2.240815 3.310841 2.212071 2.983628 4.558729 2.925242 4.442649 2.993493 4.937092 4.283966 6.325050 7.691724 8.502595 8.665244 8.426885 11.101299 2.696702 4.323160 0.000000 6.502251 7.527009 3.627869 4.852376 7.141697 7.504543 2.813389 2.185983 3.182975 1.093035 2.207193 3.419605 3.876971 4.244690 4.503651 5.185380 4.614436 5.199146 5.676159 5.955849 4.452331 5.538770 6.627078 5.987880 7.178358 8.191404 2.548234 2.490200 4.054568 0.000000 6.261384 6.771961 2.499639 3.850752 6.535863 6.958690 3.361409 2.197197 3.218163 1.087824 2.234176 2.658614 3.241428 4.734402 3.426102 4.313469 5.297735 5.872440 4.457597 4.822763 3.466148 4.764727 6.017457 5.246653 6.665146 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AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;4;5;6;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:49nF0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9709,2.4883,.1269;-2.5801,1.7093,2.0943;-.903,-1.9479,-.5305;-.6325,-.3146,1.0451;-4.8328,-.6301,-.8322;-4.7171,.5881,-.2756;3.0503,.3151,-1.3353;1.7024,-.4377,-1.1104;3.8734,-.7287,-.5154;2.0474,-1.8386,-1.7039;3.5419,-2.0378,-1.2971;1.7225,-.5904,.3945;3.0666,-.7702,.7657;3.1229,1.7785,-.8747;.731,-.5608,1.3642;3.4368,-.9246,2.0906;2.0841,2.6403,-1.607;4.5349,2.3458,-1.0803;1.1013,-.7007,2.7124;2.4341,-.8778,3.0692;-1.3497,-1.0031,.1063;-2.7481,-.5446,-.1154;-3.4618,.653,.1634;-3.6818,-1.3351,-.7633;-3.0309,1.929,.7964;-6.1045,-1.0425,-1.406;3.3312,.2756,-2.3961;.804,.0088,-1.5275;4.9387,-.5388,-.3898;1.9318,-1.8171,-2.7906;1.3802,-2.602,-1.3098;3.6976,-2.9248,-.6805;4.1886,-2.1231,-2.1746;2.8956,1.8161,.1968;4.4763,-1.0553,2.3711;1.0634,2.3195,-1.3867;2.1716,3.6901,-1.3116;2.229,2.5873,-2.6922;5.2842,1.7837,-.5173;4.8165,2.3137,-2.139;4.5884,3.3888,-.7544;.3325,-.6692,3.4771;2.6949,-.9772,4.1169;-1.1268,.3248,1.6504;-3.5742,-2.3287,-1.1663;-3.8423,2.6554,.8436;-6.4091,-.3277,-2.1709;-5.982,-2.0276,-1.8539;-6.8665,-1.0864,-.6266; 0.3507948 0.1209506 0.1182628 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= 1.38D-06 NBF= 710 NBsUse= 706 1.00D-06 EigRej= 5.75D-07 NBFU= 706 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= 729 728 729 729 729 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1215.53233548190 -1215.53233548 1 1.210545560698e+03 -7.700786763460e+03 2.843734684158e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323523334 LenY= 11322980902 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 49. Will process 50 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 15219 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= 770000000 NMat= 147 IRICut= 367 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 75.12% of shell-pairs survive, threshold= 0.20 IRatSp=75. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 5.80D-14 1.00D-09 XBig12= 2.91D+02 6.68D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 5.80D-14 1.00D-09 XBig12= 8.00D+01 2.41D+00. 147 vectors produced by pass 2 Test12= 5.80D-14 1.00D-09 XBig12= 7.96D-01 1.18D-01. 147 vectors produced by pass 3 Test12= 5.80D-14 1.00D-09 XBig12= 4.02D-03 7.37D-03. 147 vectors produced by pass 4 Test12= 5.80D-14 1.00D-09 XBig12= 1.04D-05 2.62D-04. 127 vectors produced by pass 5 Test12= 5.80D-14 1.00D-09 XBig12= 1.51D-08 8.83D-06. 41 vectors produced by pass 6 Test12= 5.80D-14 1.00D-09 XBig12= 2.01D-11 3.80D-07. 3 vectors produced by pass 7 Test12= 5.80D-14 1.00D-09 XBig12= 2.38D-14 1.27D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 906 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 256.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 314.586 -1.029 216.285 17.223 7.679 239.279 427.157 -13.019 329.655 21.383 25.210 382.327 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT68532.200S 2021-12-23T18:49:04.000 -24.70661 -24.70131 -19.09208 -14.42717 -14.36390 -14.34758 -10.35755 -10.28729 -10.24059 -10.23604 -10.23263 -10.21382 -10.20303 -10.17236 -10.17171 -10.17111 -10.16999 -10.16950 -10.16890 -10.16817 -10.16693 -10.16405 -10.15892 -10.15197 -10.15058 -10.14813 -1.27020 -1.21260 -1.09065 -1.04685 -0.94109 -0.88894 -0.88554 -0.83249 -0.82309 -0.78597 -0.77158 -0.75552 -0.73668 -0.71605 -0.70217 -0.68702 -0.67520 -0.65900 -0.62358 -0.61307 -0.60793 -0.59456 -0.57688 -0.57554 -0.56383 -0.55735 -0.55111 -0.54287 -0.52333 -0.51315 -0.51077 -0.49861 -0.48369 -0.47462 -0.45626 -0.45477 -0.45162 -0.45008 -0.44222 -0.43599 -0.43124 -0.43037 -0.42639 -0.41992 -0.41922 -0.41482 -0.40623 -0.40011 -0.39621 -0.37817 -0.37390 -0.37188 -0.36711 -0.35563 -0.35233 -0.33776 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0.86847 0.88151 0.88745 0.89889 0.90419 0.90748 0.92197 0.93143 0.93582 0.95240 0.95738 0.96038 0.97457 0.97846 0.98960 0.99793 1.00333 1.00734 1.01310 1.02119 1.02699 1.04220 1.04821 1.05901 1.06424 1.07521 1.08156 1.08679 1.10364 1.10514 1.10851 1.11274 1.12125 1.12983 1.13673 1.14978 1.15720 1.17281 1.18097 1.19062 1.19499 1.20737 1.22606 1.23395 1.24928 1.26235 1.27834 1.28489 1.29553 1.30567 1.30625 1.31481 1.33151 1.33944 1.35311 1.35659 1.37104 1.37984 1.38439 1.40422 1.41215 1.41829 1.43248 1.43699 1.44325 1.45081 1.45752 1.47250 1.47917 1.48215 1.48548 1.49565 1.49971 1.50243 1.50751 1.51567 1.52265 1.52606 1.52828 1.53192 1.53360 1.54201 1.54478 1.55512 1.56560 1.58264 1.58666 1.59449 1.59803 1.59957 1.60524 1.61044 1.61683 1.62258 1.62466 1.62517 1.63457 1.64015 1.64588 1.65034 1.65454 1.65795 1.66397 1.66835 1.68304 1.68800 1.69656 1.70819 1.71408 1.71640 1.72661 1.73115 1.73401 1.74079 1.75290 1.76252 1.76585 1.77122 1.78222 1.79204 1.79836 1.80794 1.81731 1.81871 1.82505 1.82900 1.83765 1.84190 1.85222 1.85976 1.86068 1.87231 1.88131 1.88674 1.89101 1.89992 1.91154 1.91288 1.91850 1.93408 1.94914 1.95050 1.95853 1.97190 1.97561 1.97828 1.98875 1.99961 2.00164 2.00892 2.01033 2.02725 2.03345 2.03606 2.04560 2.05014 2.05493 2.05831 2.06305 2.06804 2.08061 2.08991 2.10187 2.11522 2.14187 2.15238 2.16350 2.16756 2.17224 2.18122 2.18720 2.18840 2.21131 2.22305 2.22750 2.23940 2.25558 2.27105 2.28443 2.30100 2.30903 2.32249 2.32823 2.33673 2.34549 2.36326 2.36803 2.37813 2.38180 2.40852 2.41986 2.43303 2.43665 2.44261 2.45294 2.45380 2.45561 2.47896 2.48207 2.48624 2.49763 2.50653 2.51159 2.52253 2.54067 2.54933 2.55226 2.55746 2.57062 2.57486 2.58177 2.59118 2.60997 2.61871 2.62807 2.63522 2.64342 2.65433 2.66383 2.69184 2.69716 2.70721 2.71192 2.71891 2.72646 2.73244 2.74150 2.74297 2.74661 2.75692 2.76717 2.76873 2.77506 2.78733 2.78906 2.79509 2.79997 2.81205 2.81896 2.82969 2.84394 2.85313 2.85859 2.86416 2.88344 2.89283 2.90117 2.90929 2.91769 2.92957 2.93984 2.94966 2.96145 2.96573 2.96809 2.98808 3.00525 3.00900 3.02340 3.02834 3.03424 3.04703 3.05238 3.05998 3.08019 3.08525 3.09152 3.10974 3.11662 3.16287 3.17264 3.17871 3.19758 3.21051 3.22921 3.25465 3.29153 3.30436 3.30955 3.31606 3.35959 3.38695 3.40066 3.41834 3.42245 3.45503 3.47732 3.49076 3.51205 3.55103 3.61035 3.61686 3.64426 3.66893 3.67394 3.68559 3.70411 3.70908 3.74179 3.76881 3.77534 3.79400 3.79618 3.80518 3.81757 3.82501 3.84480 3.84612 3.84838 3.85735 3.89498 3.93729 3.97249 3.97718 3.99236 3.99620 4.01180 4.04678 4.05851 4.07148 4.09278 4.11706 4.13832 4.14582 4.18410 4.21206 4.25944 4.28626 4.30463 4.33193 4.36826 4.37528 4.39726 4.43344 4.59428 4.76629 4.87338 4.88664 4.90828 4.97765 5.11724 5.15206 5.33163 5.43079 5.84643 6.35734 6.39083 6.41465 6.46811 6.56859 6.67521 23.63244 23.66497 23.75202 23.84862 23.87982 23.89518 23.89865 23.90854 23.94497 23.95782 23.97297 23.98956 23.99620 24.00575 24.04512 24.10401 24.10944 24.11609 24.14467 24.21438 35.49041 35.56637 35.66750 50.06288 66.76277 66.82872 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 F F O N N N 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 -0.065261 -0.109565 -0.266659 0.131934 0.045217 -0.080155 0.284119 -0.323464 -0.103456 -0.480879 -0.553091 0.329498 -0.000464 -0.044646 -0.077904 0.096853 -0.568047 -0.486323 -0.120474 -0.160298 -0.739652 1.229658 -1.022718 0.032070 -0.108776 -0.258529 0.127739 0.136719 0.120134 0.131333 0.180058 0.138765 0.136646 0.145744 0.108444 0.148172 0.135203 0.134883 0.127528 0.135341 0.136761 0.111317 0.123319 0.272194 0.147621 0.199733 0.185614 0.153360 0.184381 -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 F F O N N N C C C C C C C C C C C C C C C C C C C C -0.065261 -0.109565 -0.266659 0.404128 0.045217 -0.080155 0.411858 -0.186745 0.016678 -0.169487 -0.277679 0.329498 -0.000464 0.101099 -0.077904 0.205297 -0.149788 -0.086692 -0.009157 -0.036979 -0.739652 1.229658 -1.022718 0.179691 0.090957 0.264826 -0.00000 -1.55921341e+00 -2.09428170e-01 -3.87910169e-01 3.14586005e+02 -1.02921220e+00 2.16284732e+02 1.72225832e+01 7.67932734e+00 2.39278603e+02 -3.3058 -2.8298 -0.0007 -0.0004 0.0007 1.8747 10.8178 21.5252 38.9220 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 10.7606 21.5228 38.9217 41.8536 53.0623 61.9208 77.1787 85.6008 101.9445 122.3412 140.8850 169.3673 186.2503 195.4093 202.3732 215.8765 234.2329 237.1746 246.7165 254.5860 275.6236 285.9931 326.8808 358.5843 398.8008 411.0966 428.3921 434.5933 442.4440 470.5233 505.2408 511.8408 540.6032 549.0772 560.5438 582.6389 594.4321 621.3301 633.2347 668.6704 711.3253 721.4759 739.8840 768.9550 770.4550 804.3796 810.2354 817.7797 840.3734 860.6531 863.6925 873.6249 881.8136 889.3191 900.4406 912.0139 928.0319 939.6224 953.4731 973.9904 975.7073 987.2764 991.5632 1008.5868 1012.8554 1033.0036 1067.4898 1074.9631 1080.1900 1090.1538 1128.1013 1137.2887 1143.3157 1146.6229 1148.7801 1167.2320 1174.1424 1188.8603 1191.1665 1200.1290 1215.7641 1225.1134 1242.8951 1251.8971 1265.1420 1276.4833 1292.5028 1304.3189 1313.3773 1323.5840 1336.5973 1339.5290 1349.2266 1356.5920 1357.5099 1381.9939 1404.5521 1413.7291 1420.8902 1425.4991 1449.8869 1458.9344 1476.4492 1478.8474 1489.2040 1495.6948 1496.7306 1502.8890 1506.2074 1506.9225 1516.8484 1518.6518 1524.2772 1559.3215 1577.9577 1633.3277 1653.3939 1716.7860 2999.8796 3008.7053 3011.4127 3022.9803 3037.1413 3051.5882 3052.4923 3067.5204 3075.8645 3084.9133 3085.4966 3092.7018 3102.2101 3121.1161 3123.2614 3132.6562 3135.3767 3147.3108 3157.2146 3166.4716 3182.5198 3266.8322 3604.2699 6.5535 4.7844 4.3890 2.6214 1.1336 7.5334 4.2564 5.6601 6.7850 5.0463 6.1859 7.2324 3.4110 3.4113 2.7096 3.5290 1.3494 2.2956 1.4277 3.1835 3.4158 3.4289 2.5741 7.7755 3.6840 5.1658 3.2523 3.1230 5.0453 3.7476 4.1046 3.6138 3.6116 1.7987 3.8939 3.5953 4.1458 5.0998 4.6341 4.2536 5.0278 9.5337 4.3684 2.0145 2.5381 3.6611 5.0173 1.6504 4.0846 2.1492 2.4069 1.9051 2.4675 2.6722 2.9315 2.0182 2.2531 1.2653 2.3666 1.5924 1.4197 2.9896 6.8628 2.0616 2.0067 6.6857 2.8903 2.4271 1.8844 2.3065 1.9521 1.2777 2.0400 1.3308 1.5498 1.5808 1.9953 1.7274 2.2648 1.4795 1.7479 1.4916 1.2322 2.1379 1.9063 2.4955 1.8420 1.4560 1.3352 3.2262 1.6260 1.6505 1.2771 1.3432 1.7277 3.7864 1.2423 1.3711 3.3950 1.2310 1.9651 2.4273 1.8628 1.0482 1.0489 1.0818 1.0458 3.2111 1.0677 3.4277 1.0480 1.1201 1.3656 2.3762 4.5870 5.8709 5.8698 9.0135 1.0818 1.0380 1.0485 1.0740 1.0647 1.0675 1.0323 1.0995 1.0985 1.1022 1.1010 1.0998 1.0890 1.0898 1.1060 1.0971 1.0887 1.1050 1.0862 1.0910 1.0964 1.0994 1.0777 0.0004 0.0013 0.0039 0.0027 0.0019 0.0170 0.0149 0.0244 0.0415 0.0445 0.0723 0.1222 0.0697 0.0767 0.0654 0.0969 0.0436 0.0761 0.0512 0.1216 0.1529 0.1652 0.1620 0.5891 0.3452 0.5144 0.3517 0.3475 0.5819 0.4888 0.6173 0.5578 0.6219 0.3195 0.7209 0.7191 0.8631 1.1600 1.0948 1.1206 1.4989 2.9239 1.4090 0.7018 0.8877 1.3957 1.9406 0.6503 1.6996 0.9380 1.0579 0.8567 1.1305 1.2452 1.4004 0.9891 1.1433 0.6582 1.2676 0.8901 0.7963 1.7169 3.9755 1.2356 1.2129 4.2034 1.9406 1.6524 1.2955 1.6150 1.4637 0.9737 1.5712 1.0309 1.2050 1.2689 1.6207 1.4385 1.8933 1.2556 1.5221 1.3190 1.1215 1.9741 1.7977 2.3958 1.8130 1.4594 1.3570 3.3300 1.7115 1.7449 1.3698 1.4565 1.8759 4.2607 1.4439 1.6146 4.0384 1.4739 2.4339 3.0440 2.3925 1.3506 1.3705 1.4258 1.3804 4.2733 1.4271 4.5860 1.4206 1.5221 1.8693 3.4041 6.7294 9.2279 9.4543 15.6523 5.7359 5.5361 5.6022 5.7827 5.7861 5.8570 5.6672 6.0954 6.1234 6.1802 6.1758 6.1981 6.1748 6.2547 6.3567 6.3433 6.3059 6.4489 6.3792 6.4452 6.5429 6.9126 8.2486 0.2538 1.4024 1.2175 0.3540 0.0037 0.4278 0.1046 1.6306 3.9592 2.1243 2.5791 3.6119 0.5112 3.2022 1.5080 3.0669 0.9336 3.8058 1.5654 4.5253 1.6625 1.7714 0.8439 16.7427 2.0948 1.5049 0.8357 4.9355 0.5233 2.6763 10.0386 1.0477 3.1024 26.3625 11.4507 19.3573 2.2883 3.8559 0.6090 13.1679 1.1612 5.4382 14.0616 22.4412 28.3901 25.6724 49.2933 7.9662 11.2948 11.7933 1.6423 1.0331 2.8997 8.1276 0.4954 1.5730 1.6498 0.5421 1.7615 1.1392 0.2842 7.0816 162.0332 4.0373 3.5378 51.3142 17.6120 6.1969 8.9714 60.4915 2.9559 10.2860 49.0632 3.8429 5.6574 0.6828 3.6003 5.9679 117.5883 20.0338 0.9631 0.7127 1.1703 3.4191 4.6560 140.7334 38.9644 3.1285 3.8989 4.1973 7.8350 39.6698 10.5623 6.7668 13.2143 11.1621 10.8478 0.5677 11.6417 8.1103 32.9115 13.6134 9.5059 11.0504 0.4554 0.2147 6.1796 56.0916 3.5327 18.5410 11.8696 10.0998 12.5061 169.4906 302.8366 4.2472 15.0002 207.8553 18.2517 23.1961 25.8171 41.5851 31.6506 62.0511 39.3147 1.6364 71.5883 9.3570 39.7767 41.2771 52.3034 17.8241 7.6810 12.2334 22.1688 5.0718 0.4950 18.0521 22.8393 3.1097 100.4552 -0.17 0.08 0.21 -0.11 -0.14 0.15 0.02 0.09 -0.07 0.01 0.07 -0.06 0.00 -0.00 -0.04 -0.06 -0.04 0.05 0.07 -0.07 -0.03 0.05 -0.03 -0.03 0.03 -0.05 0.02 0.04 -0.06 0.03 0.03 -0.07 0.06 0.02 0.02 -0.02 0.01 0.01 0.01 0.09 -0.05 -0.09 0.00 0.07 -0.04 -0.01 0.05 0.02 0.13 -0.06 -0.15 0.10 -0.09 -0.07 -0.02 0.11 -0.03 -0.03 0.11 0.00 0.01 0.07 -0.05 -0.00 0.04 -0.03 -0.06 -0.01 0.06 0.03 0.05 -0.10 -0.13 -0.05 0.17 0.02 -0.01 -0.09 0.09 -0.11 -0.03 0.07 -0.03 -0.06 0.04 -0.06 0.03 0.06 -0.10 0.02 0.02 -0.03 0.04 0.00 -0.05 0.10 0.04 -0.11 0.08 0.05 -0.00 -0.10 -0.02 0.05 0.04 0.11 -0.03 -0.18 0.14 -0.05 -0.19 0.17 -0.10 -0.15 0.07 -0.08 -0.02 0.14 -0.14 -0.05 0.11 -0.07 -0.11 -0.03 0.15 -0.04 -0.04 0.14 0.01 0.00 0.05 -0.03 0.08 0.08 -0.17 -0.18 -0.10 0.25 0.01 0.02 -0.05 0.07 0.02 -0.15 0.02 -0.09 -0.10 -0.10 0.03 -0.12 0.01 0.07 -0.07 0.00 0.06 -0.07 0.00 0.06 -0.06 -0.06 -0.08 0.11 -0.07 -0.06 0.07 0.07 0.02 0.02 0.04 0.06 -0.02 0.02 -0.03 0.01 0.01 0.06 -0.05 -0.00 0.00 -0.02 0.01 0.02 -0.03 -0.00 -0.03 -0.00 0.12 0.01 0.06 -0.01 0.03 -0.05 -0.03 -0.07 -0.00 0.18 0.06 0.03 0.15 -0.05 0.13 -0.04 -0.01 -0.04 -0.05 -0.06 -0.02 -0.00 0.05 -0.05 -0.02 0.01 -0.01 -0.05 -0.01 0.00 -0.03 -0.04 0.06 -0.06 0.02 -0.05 -0.08 -0.14 0.20 0.10 0.03 0.03 0.07 0.10 -0.03 0.03 -0.07 0.04 0.04 0.09 -0.05 -0.02 0.07 -0.08 -0.05 -0.02 -0.04 0.01 -0.00 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Gaussian 16 23-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(C20H23F2N3O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.23030639999973 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/isopyrazam_syn/gas/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction isopyrazam_syn CONF14 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 19 19 16 14 14 14 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 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 0 2 2 2 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 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;4;5;6;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:49nF0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9709,2.4883,.1269;-2.5801,1.7093,2.0943;-.903,-1.9479,-.5305;-.6325,-.3146,1.0451;-4.8328,-.6301,-.8322;-4.7171,.5881,-.2756;3.0503,.3151,-1.3353;1.7024,-.4377,-1.1104;3.8734,-.7287,-.5154;2.0474,-1.8386,-1.7039;3.5419,-2.0378,-1.2971;1.7225,-.5904,.3945;3.0666,-.7702,.7657;3.1229,1.7785,-.8747;.731,-.5608,1.3642;3.4368,-.9246,2.0906;2.0841,2.6403,-1.607;4.5349,2.3458,-1.0803;1.1013,-.7007,2.7124;2.4341,-.8778,3.0692;-1.3497,-1.0031,.1063;-2.7481,-.5446,-.1154;-3.4618,.653,.1634;-3.6818,-1.3351,-.7633;-3.0309,1.929,.7964;-6.1045,-1.0425,-1.406;3.3312,.2756,-2.3961;.804,.0088,-1.5275;4.9387,-.5388,-.3898;1.9318,-1.8171,-2.7906;1.3802,-2.602,-1.3098;3.6976,-2.9248,-.6805;4.1886,-2.1231,-2.1746;2.8956,1.8161,.1968;4.4763,-1.0553,2.3711;1.0634,2.3195,-1.3867;2.1716,3.6901,-1.3116;2.229,2.5873,-2.6922;5.2842,1.7837,-.5173;4.8165,2.3137,-2.139;4.5884,3.3888,-.7544;.3325,-.6692,3.4771;2.6949,-.9772,4.1169;-1.1268,.3248,1.6504;-3.5742,-2.3287,-1.1663;-3.8423,2.6554,.8436;-6.4091,-.3277,-2.1709;-5.982,-2.0276,-1.8539;-6.8665,-1.0864,-.6266; 0.3507948 0.1209506 0.1182628 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= 1.38D-06 NBF= 710 NBsUse= 706 1.00D-06 EigRej= 5.75D-07 NBFU= 706 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= 729 728 729 729 729 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1215.53233548190 -1215.53233548 1 1.210545563159e+03 -7.700786766776e+03 2.843734685013e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323523334 LenY= 11322980902 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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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 F F O N N N 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 -0.065261 -0.109565 -0.266660 0.131934 0.045217 -0.080155 0.284119 -0.323464 -0.103456 -0.480878 -0.553091 0.329498 -0.000465 -0.044646 -0.077904 0.096853 -0.568047 -0.486323 -0.120473 -0.160298 -0.739651 1.229658 -1.022718 0.032070 -0.108776 -0.258529 0.127739 0.136719 0.120134 0.131333 0.180058 0.138765 0.136646 0.145744 0.108444 0.148172 0.135203 0.134883 0.127528 0.135341 0.136761 0.111317 0.123319 0.272194 0.147621 0.199733 0.185614 0.153360 0.184381 -0.00000 -3.9631 -0.5323 -0.9860 4.1185 -121.5756 -159.6746 -150.0511 8.6650 8.5348 1.8719 22.1915 -15.9075 -6.2840 8.6650 8.5348 1.8719 -219.7477 34.7567 13.5766 -46.7038 -61.8701 -49.9798 -23.8199 -3.5246 0.1249 -18.2959 -8372.6897 -2158.0384 -1914.2665 262.1865 363.0088 -35.3415 79.0739 39.9406 15.1754 -1852.5141 -1806.9742 -717.5824 110.2141 5.0612 -3.0997 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON APULGAR 2021-12-23T00:00:00.000 0 Wavefunction isopyrazam_syn CONF14 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1215.5323355 RMSD=9.225e-09 Dipole=1.5590088,0.213911,0.3862874 Quadrupole=16.8509212,-9.7114908,-7.1394304,1.4752522,8.2205227,4.035919 PG=C01 [X(C20H23F2N3O1)] 0 1.7201024312 1.8716804676 -1.8093287713 0 2.4251157389 -0.0121071521 -2.7055780003 0 0.9118416449 -0.9316274072 1.7600590242 0 0.5805033375 -0.8629123231 -0.500132636 0 4.7441294768 0.46794328 0.9692194264 0 4.567426577 0.9523989948 -0.2723460697 0 -3.1923227641 1.009191994 0.8733965378 0 -1.7954134953 0.3952050127 1.1984458922 0 -3.9288146118 -0.3597663445 1.0239045277 0 -2.0680788378 -0.2235511535 2.6043761276 0 -3.5368131716 -0.7405469587 2.4854961087 0 -1.7685422602 -0.7568450807 0.218383876 0 -3.0893396941 -1.2259273492 0.108115903 0 -3.3435442866 1.7391201554 -0.469447278 0 -0.7568473957 -1.3449940663 -0.5265138554 0 -3.4161240929 -2.2763107011 -0.7322905458 0 -2.3785033215 2.92994706 -0.5627739317 0 -4.7925156138 2.2023812924 -0.678598199 0 -1.0841721115 -2.401066171 -1.3936172017 0 -2.3941966316 -2.8576098677 -1.49573077 0 1.3151817369 -0.6647310565 0.6359143548 0 2.6766572691 -0.0950717135 0.4441427179 0 3.3217948015 0.6178776962 -0.6030782697 0 3.6408622628 -0.1580591833 1.4355139471 0 2.8290103561 1.0716184924 -1.9318985656 0 6.02414415 0.6466357166 1.6371528216 0 -3.4966850767 1.6971609206 1.6732855187 0 -0.9369569292 1.0604796365 1.1684657853 0 -5.0003364929 -0.3758134981 0.8282928182 0 -1.981090022 0.5507172871 3.3709704419 0 -1.3453922557 -1.0042798303 2.8314179303 0 -3.6220377134 -1.8149695003 2.6578300931 0 -4.1986711055 -0.2349414244 3.1937507856 0 -3.0924270633 1.0390785125 -1.2744890234 0 -4.4382959487 -2.6285937049 -0.8186097595 0 -1.334754519 2.6097499452 -0.5250952893 0 -2.5231246025 3.4756040052 -1.4999180041 0 -2.5467887223 3.6334733226 0.2608172203 0 -5.4915344943 1.3622222083 -0.6776392803 0 -5.0979672584 2.894210921 0.1147389957 0 -4.9020946221 2.7240899741 -1.6339087603 0 -0.2999176287 -2.8598139704 -1.9863851728 0 -2.6221130458 -3.6698740657 -2.1767427196 0 1.0493014266 -0.7910182598 -1.3915477334 0 3.5847016461 -0.6008752713 2.4163182273 0 3.5949389736 1.6117418304 -2.4884291944 0 6.2648987499 1.7088927218 1.687229998 0 5.9515392014 0.2400275876 2.6448107139 0 6.8065356218 0.1229483134 1.0861208899 Gaussian 16 23-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(C20H23F2N3O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.23030639999973 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;4;5;6;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:49nF0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7201,1.8717,-1.8093;2.4251,-.0121,-2.7056;.9118,-.9316,1.7601;.5805,-.8629,-.5001;4.7441,.4679,.9692;4.5674,.9524,-.2723;-3.1923,1.0092,.8734;-1.7954,.3952,1.1984;-3.9288,-.3598,1.0239;-2.0681,-.2236,2.6044;-3.5368,-.7405,2.4855;-1.7685,-.7568,.2184;-3.0893,-1.2259,.1081;-3.3435,1.7391,-.4694;-.7568,-1.345,-.5265;-3.4161,-2.2763,-.7323;-2.3785,2.9299,-.5628;-4.7925,2.2024,-.6786;-1.0842,-2.4011,-1.3936;-2.3942,-2.8576,-1.4957;1.3152,-.6647,.6359;2.6767,-.0951,.4441;3.3218,.6179,-.6031;3.6409,-.1581,1.4355;2.829,1.0716,-1.9319;6.0241,.6466,1.6372;-3.4967,1.6972,1.6733;-.937,1.0605,1.1685;-5.0003,-.3758,.8283;-1.9811,.5507,3.371;-1.3454,-1.0043,2.8314;-3.622,-1.815,2.6578;-4.1987,-.2349,3.1938;-3.0924,1.0391,-1.2745;-4.4383,-2.6286,-.8186;-1.3348,2.6098,-.5251;-2.5231,3.4756,-1.4999;-2.5468,3.6335,.2608;-5.4915,1.3622,-.6776;-5.098,2.8942,.1147;-4.9021,2.7241,-1.6339;-.2999,-2.8598,-1.9864;-2.6221,-3.6699,-2.1767;1.0493,-.791,-1.3915;3.5847,-.6009,2.4163;3.5949,1.6117,-2.4884;6.2649,1.7089,1.6872;5.9515,.24,2.6448;6.8065,.1229,1.0861; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/isopyrazam_syn/gas/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum isopyrazam_syn CONF14 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 19 19 16 14 14 14 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 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 0 2 2 2 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 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 95 95 2431.0289680144 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 -0.0547848923 0.000000 2.202036 0.000000 4.610027 4.803897 0.000000 3.238932 2.998409 2.285383 0.000000 4.339994 4.371774 4.155798 4.611502 0.000000 3.363725 3.382364 4.587322 4.386661 1.344398 0.000000 5.663287 6.738526 4.625702 4.430076 7.955464 7.844084 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5.579756 4.810969 7.690277 7.227793 2.532625 3.141147 3.967774 4.480151 4.909802 3.817682 4.269271 1.535605 4.572330 5.311357 0.000000 6.618316 7.817084 6.950450 6.188474 9.832150 9.451773 2.528439 3.971373 3.195168 4.907711 4.499901 4.325045 3.908072 1.535537 5.375279 4.685725 2.523930 0.000000 5.127683 4.443362 4.011109 2.436263 6.912547 6.666599 4.605813 3.878632 4.254798 4.657638 4.880604 2.402160 2.767101 4.806245 1.405097 2.427121 5.548450 5.954393 0.000000 6.276304 5.725940 5.023889 3.717375 8.251726 8.029759 4.604555 4.265904 3.865597 4.884209 4.651634 2.782597 2.391221 4.804628 2.430700 1.401815 5.862292 5.658900 1.391051 0.000000 3.546344 3.580983 1.223772 1.367344 3.626531 3.743948 4.814147 3.334023 5.267166 3.939027 5.193126 3.113225 4.471389 5.357616 2.471296 5.182126 5.291680 6.874027 3.590370 4.807506 0.000000 3.140262 3.160838 2.355002 2.423860 2.206158 2.277182 5.987369 4.561662 6.636147 5.214944 6.571984 4.499857 5.885446 6.359382 3.780666 6.577521 5.976560 7.894769 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3.765621 3.933068 5.137174 5.707392 6.341678 6.817965 6.213383 2.512286 6.433762 1.764145 0.000000 5.059227 6.841754 5.920304 5.529601 7.979969 7.621318 2.771068 3.453997 4.293980 4.538510 5.006136 4.458964 4.891979 2.180981 5.348730 6.055374 1.096162 2.823794 6.425890 6.726285 5.790516 6.420284 6.654352 7.351371 6.345890 9.180217 2.578115 3.167914 4.734586 4.415479 5.436920 6.048749 5.127909 3.063621 6.629966 1.770507 1.767957 0.000000 7.317648 8.287018 7.225465 6.469341 10.405801 10.075461 2.795839 4.256305 2.881421 5.000635 4.271768 4.376525 3.617523 2.190721 5.456109 4.189181 3.487394 1.092930 5.839504 5.298090 7.222558 8.372661 8.845020 9.496175 8.419566 11.767803 3.101363 4.923752 2.351569 5.419686 5.924889 4.971410 4.382931 2.493265 4.129866 4.342628 3.735503 3.835467 0.000000 7.157771 8.543866 7.311766 6.836598 10.172698 9.866119 2.785738 4.280924 3.575174 5.009886 4.611850 4.942269 4.583685 2.180254 6.101425 5.502758 2.802817 1.096044 6.813637 6.556480 7.352970 8.336012 8.751534 9.350291 8.387344 11.448611 2.534975 4.667646 3.348395 5.080347 6.054783 5.551762 4.481143 3.064908 5.639830 3.827803 3.094342 2.660143 1.769109 0.000000 6.679137 7.894508 7.660623 6.649129 10.242857 9.729572 3.485796 4.805976 4.185859 5.889252 5.553125 5.036571 4.682240 2.180646 5.913277 5.293867 2.749222 1.093986 6.395428 6.120786 7.435774 8.348859 8.551672 9.524193 7.911349 11.593030 3.737284 5.132565 3.959986 6.189074 6.818359 6.376569 5.705871 2.498668 5.434247 3.737440 2.498445 3.156649 1.765382 1.767789 0.000000 5.147705 4.006555 4.384302 2.640398 6.726959 6.415757 5.613695 4.793204 5.336757 5.581341 5.913248 3.382358 3.851934 5.719699 2.152833 3.409395 6.314152 6.893444 1.084840 2.150988 3.781982 4.734054 5.208136 5.876957 5.024870 8.088200 6.661721 5.072239 6.015531 6.569576 5.267566 5.804905 6.994572 4.848326 4.306198 5.755205 6.731777 7.229186 6.818452 7.781054 7.244602 0.000000 7.049727 6.255673 5.956949 4.576768 9.015550 8.756804 5.614459 5.347915 4.786275 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2.077833 3.306515 9.345573 7.882343 10.030378 8.033107 9.540217 8.153586 9.503754 9.916877 7.587624 10.270827 9.322761 11.416242 8.531442 9.817879 5.133231 3.959808 4.196083 2.638200 5.602499 1.089025 9.609164 7.092539 11.118569 7.971853 7.404616 9.791658 10.176134 9.889020 11.321349 8.291801 9.973347 9.456240 11.968372 11.642059 11.928092 8.374826 10.585000 6.433287 2.522151 5.812514 1.781213 0.000000 6.108477 5.795866 6.026088 6.500123 2.094327 2.747186 10.040311 8.606990 10.746377 9.010213 10.473239 8.663658 10.035154 10.394995 7.871481 10.656727 9.744898 11.915379 8.647718 10.010153 5.565797 4.185160 3.904071 3.197269 5.082236 1.090881 10.439313 7.800476 11.820214 9.089878 8.412528 10.722916 11.210922 10.217692 11.732230 8.663764 10.245509 10.024450 12.485559 12.261349 12.298639 8.296918 10.673856 6.334029 3.559994 5.030732 1.780428 1.781640 0.000000 C20H23F2N3O 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 0 336.23030639999973 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;4;5;6;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:49nF0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9709,2.4883,.1269;-2.5801,1.7093,2.0943;-.903,-1.9479,-.5305;-.6325,-.3146,1.0451;-4.8328,-.6301,-.8322;-4.7171,.5881,-.2756;3.0503,.3151,-1.3353;1.7024,-.4377,-1.1104;3.8734,-.7287,-.5154;2.0474,-1.8386,-1.7039;3.5419,-2.0378,-1.2971;1.7225,-.5904,.3945;3.0666,-.7702,.7657;3.1229,1.7785,-.8747;.731,-.5608,1.3642;3.4368,-.9246,2.0906;2.0841,2.6403,-1.607;4.5349,2.3458,-1.0803;1.1013,-.7007,2.7124;2.4341,-.8778,3.0692;-1.3497,-1.0031,.1063;-2.7481,-.5446,-.1154;-3.4618,.653,.1634;-3.6818,-1.3351,-.7633;-3.0309,1.929,.7964;-6.1045,-1.0425,-1.406;3.3312,.2756,-2.3961;.804,.0088,-1.5275;4.9387,-.5388,-.3898;1.9318,-1.8171,-2.7906;1.3802,-2.602,-1.3098;3.6976,-2.9248,-.6805;4.1886,-2.1231,-2.1746;2.8956,1.8161,.1968;4.4763,-1.0553,2.3711;1.0634,2.3195,-1.3867;2.1716,3.6901,-1.3116;2.229,2.5873,-2.6922;5.2842,1.7837,-.5173;4.8165,2.3137,-2.139;4.5884,3.3888,-.7544;.3325,-.6692,3.4771;2.6949,-.9772,4.1169;-1.1268,.3248,1.6504;-3.5742,-2.3287,-1.1663;-3.8423,2.6554,.8436;-6.4091,-.3277,-2.1709;-5.982,-2.0276,-1.8539;-6.8665,-1.0864,-.6266; 0.3507948 0.1209506 0.1182628 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= 1.38D-06 NBF= 710 NBsUse= 706 1.00D-06 EigRej= 5.75D-07 NBFU= 706 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= 729 728 729 729 729 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1215.53233548190 -1215.53233548 1 1.210545563159e+03 -7.700786766776e+03 2.843734685013e+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 4.5311 273.63 0.1575 0.000 94 96 0.22805 95 96 0.64810 -1215.36582146 2 Singlet-A 4.6426 267.06 0.0810 0.000 93 96 0.20295 94 96 0.59071 95 96 -0.26222 95 99 -0.15858 3 Singlet-A 4.8177 257.35 0.0104 0.000 92 96 -0.18936 93 96 0.61905 94 96 -0.20004 95 99 0.13305 4 Singlet-A 4.9303 251.47 0.0037 0.000 95 97 0.69632 5 Singlet-A 5.1557 240.48 0.0009 0.000 94 97 0.69578 6 Singlet-A 5.1708 239.78 0.0109 0.000 94 96 0.21949 94 99 -0.16562 94 100 -0.36954 95 99 0.47778 95 100 -0.17171 7 Singlet-A 5.5318 224.13 0.0024 0.000 94 99 0.39201 94 100 -0.13439 95 98 -0.32168 95 99 0.15683 95 100 0.43002 8 Singlet-A 5.5797 222.21 0.0015 0.000 94 99 0.18941 95 98 0.56649 95 99 0.14581 95 100 0.19863 95 101 -0.24688 9 Singlet-A 5.6374 219.93 0.0037 0.000 90 96 -0.10127 92 97 -0.10865 93 97 0.67884 10 Singlet-A 5.7277 216.46 0.0035 0.000 95 98 0.25116 95 100 0.10627 95 101 0.60714 95 103 -0.19728 PT26214.500S 2021-12-23T19:44:34.000 -24.70661 -24.70131 -19.09208 -14.42717 -14.36390 -14.34758 -10.35755 -10.28729 -10.24059 -10.23604 -10.23263 -10.21382 -10.20303 -10.17236 -10.17171 -10.17111 -10.16999 -10.16950 -10.16890 -10.16817 -10.16693 -10.16405 -10.15892 -10.15197 -10.15058 -10.14813 -1.27020 -1.21260 -1.09065 -1.04685 -0.94109 -0.88894 -0.88554 -0.83249 -0.82309 -0.78597 -0.77158 -0.75552 -0.73668 -0.71605 -0.70217 -0.68702 -0.67520 -0.65900 -0.62358 -0.61307 -0.60793 -0.59456 -0.57688 -0.57554 -0.56383 -0.55735 -0.55111 -0.54287 -0.52333 -0.51315 -0.51077 -0.49861 -0.48369 -0.47462 -0.45626 -0.45477 -0.45162 -0.45008 -0.44222 -0.43599 -0.43124 -0.43037 -0.42639 -0.41992 -0.41922 -0.41482 -0.40623 -0.40011 -0.39621 -0.37817 -0.37390 -0.37188 -0.36711 -0.35563 -0.35233 -0.33776 -0.33662 -0.33258 -0.32369 -0.31613 -0.31581 -0.30814 -0.29820 -0.29290 -0.28865 -0.27885 -0.26585 -0.23440 -0.22957 -0.04098 -0.02913 -0.00955 -0.00791 -0.00138 0.00381 0.01180 0.01457 0.01882 0.02268 0.02702 0.02939 0.03433 0.03698 0.03965 0.04259 0.04661 0.04766 0.05537 0.05706 0.06031 0.06438 0.06614 0.06828 0.07331 0.07343 0.07962 0.08167 0.08626 0.09142 0.09503 0.09520 0.09733 0.10204 0.10458 0.10769 0.11033 0.11284 0.11599 0.12335 0.12594 0.12891 0.13126 0.13622 0.13978 0.14165 0.14214 0.14522 0.15149 0.15271 0.15404 0.15731 0.16002 0.16095 0.16423 0.16684 0.17098 0.17442 0.17465 0.17630 0.17891 0.18237 0.18309 0.18422 0.18797 0.18888 0.19008 0.19194 0.19455 0.19489 0.19841 0.19999 0.20521 0.20855 0.21147 0.21254 0.21432 0.21684 0.21889 0.22171 0.22380 0.22448 0.22812 0.22978 0.23153 0.23746 0.23808 0.24166 0.24452 0.24631 0.24675 0.24998 0.25086 0.25421 0.25551 0.25751 0.26330 0.26615 0.26640 0.27163 0.27223 0.27441 0.27749 0.28180 0.28261 0.28503 0.29015 0.29145 0.29396 0.29954 0.30113 0.30305 0.30482 0.31179 0.31444 0.31674 0.31964 0.32107 0.32625 0.33037 0.33211 0.33610 0.33945 0.34412 0.34865 0.35113 0.35456 0.36233 0.36564 0.36742 0.37398 0.38065 0.38263 0.38896 0.38937 0.39129 0.39407 0.39974 0.40631 0.41191 0.41257 0.41694 0.42042 0.42779 0.43241 0.43808 0.44668 0.44785 0.45172 0.46032 0.46272 0.46849 0.47136 0.48310 0.48417 0.49406 0.50294 0.50697 0.50940 0.51718 0.52269 0.52609 0.53152 0.53356 0.54242 0.55046 0.55473 0.56304 0.56824 0.57250 0.57367 0.57720 0.58078 0.58818 0.59303 0.60402 0.60535 0.60851 0.61022 0.61455 0.62320 0.62867 0.63324 0.63960 0.65093 0.65281 0.66055 0.66579 0.67120 0.67676 0.67933 0.68030 0.68334 0.68841 0.69245 0.69369 0.69768 0.70287 0.70779 0.70959 0.71511 0.71821 0.72322 0.72548 0.73225 0.73791 0.73923 0.74184 0.74504 0.74617 0.75175 0.75337 0.75777 0.76114 0.76531 0.77606 0.77958 0.78306 0.78947 0.79447 0.79772 0.79826 0.81200 0.81414 0.82120 0.82582 0.82866 0.83901 0.84266 0.85062 0.85424 0.85798 0.85982 0.86424 0.86847 0.88151 0.88745 0.89889 0.90419 0.90748 0.92197 0.93143 0.93582 0.95240 0.95738 0.96038 0.97457 0.97846 0.98960 0.99793 1.00333 1.00734 1.01310 1.02119 1.02699 1.04220 1.04821 1.05901 1.06424 1.07521 1.08156 1.08679 1.10364 1.10514 1.10851 1.11274 1.12125 1.12983 1.13673 1.14978 1.15720 1.17281 1.18097 1.19062 1.19499 1.20737 1.22606 1.23395 1.24928 1.26235 1.27834 1.28489 1.29553 1.30567 1.30625 1.31481 1.33151 1.33944 1.35311 1.35659 1.37104 1.37984 1.38439 1.40422 1.41215 1.41829 1.43248 1.43699 1.44325 1.45081 1.45752 1.47250 1.47917 1.48215 1.48548 1.49565 1.49971 1.50243 1.50751 1.51567 1.52265 1.52606 1.52828 1.53192 1.53360 1.54201 1.54478 1.55512 1.56560 1.58264 1.58666 1.59449 1.59803 1.59957 1.60524 1.61044 1.61683 1.62258 1.62466 1.62517 1.63457 1.64015 1.64588 1.65034 1.65454 1.65795 1.66397 1.66835 1.68304 1.68800 1.69656 1.70819 1.71408 1.71640 1.72661 1.73115 1.73401 1.74079 1.75290 1.76252 1.76585 1.77122 1.78222 1.79204 1.79836 1.80794 1.81731 1.81871 1.82505 1.82900 1.83765 1.84190 1.85222 1.85976 1.86068 1.87231 1.88131 1.88674 1.89101 1.89992 1.91154 1.91288 1.91850 1.93408 1.94914 1.95050 1.95853 1.97190 1.97561 1.97828 1.98875 1.99961 2.00164 2.00892 2.01033 2.02725 2.03345 2.03606 2.04560 2.05014 2.05493 2.05831 2.06305 2.06804 2.08061 2.08991 2.10187 2.11522 2.14187 2.15238 2.16350 2.16756 2.17224 2.18122 2.18720 2.18840 2.21131 2.22305 2.22750 2.23940 2.25558 2.27105 2.28443 2.30100 2.30903 2.32249 2.32823 2.33673 2.34549 2.36326 2.36803 2.37813 2.38180 2.40852 2.41986 2.43303 2.43665 2.44261 2.45294 2.45380 2.45561 2.47896 2.48207 2.48624 2.49763 2.50653 2.51159 2.52253 2.54067 2.54933 2.55226 2.55746 2.57062 2.57486 2.58177 2.59118 2.60997 2.61871 2.62807 2.63522 2.64342 2.65433 2.66383 2.69184 2.69716 2.70721 2.71192 2.71891 2.72646 2.73244 2.74150 2.74297 2.74661 2.75692 2.76717 2.76873 2.77506 2.78733 2.78906 2.79509 2.79997 2.81205 2.81896 2.82969 2.84394 2.85313 2.85859 2.86416 2.88344 2.89283 2.90117 2.90929 2.91769 2.92957 2.93984 2.94966 2.96145 2.96573 2.96809 2.98808 3.00525 3.00900 3.02340 3.02834 3.03424 3.04703 3.05238 3.05998 3.08019 3.08525 3.09152 3.10974 3.11662 3.16287 3.17264 3.17871 3.19758 3.21051 3.22921 3.25465 3.29153 3.30436 3.30955 3.31606 3.35959 3.38695 3.40066 3.41834 3.42245 3.45503 3.47732 3.49076 3.51205 3.55103 3.61035 3.61686 3.64426 3.66893 3.67393 3.68559 3.70411 3.70908 3.74179 3.76881 3.77534 3.79400 3.79618 3.80518 3.81757 3.82501 3.84480 3.84612 3.84838 3.85735 3.89498 3.93729 3.97249 3.97718 3.99236 3.99620 4.01180 4.04678 4.05851 4.07148 4.09278 4.11706 4.13832 4.14582 4.18410 4.21206 4.25944 4.28626 4.30463 4.33193 4.36826 4.37528 4.39726 4.43344 4.59428 4.76629 4.87338 4.88664 4.90828 4.97765 5.11724 5.15206 5.33163 5.43079 5.84643 6.35734 6.39083 6.41465 6.46811 6.56859 6.67521 23.63244 23.66497 23.75202 23.84862 23.87982 23.89518 23.89865 23.90854 23.94497 23.95782 23.97297 23.98956 23.99620 24.00575 24.04512 24.10401 24.10944 24.11609 24.14467 24.21438 35.49041 35.56637 35.66750 50.06288 66.76277 66.82872 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 F F O N N N 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 -0.065261 -0.109565 -0.266660 0.131934 0.045217 -0.080155 0.284119 -0.323464 -0.103456 -0.480878 -0.553091 0.329498 -0.000465 -0.044646 -0.077904 0.096853 -0.568047 -0.486323 -0.120473 -0.160298 -0.739651 1.229658 -1.022718 0.032070 -0.108776 -0.258529 0.127739 0.136719 0.120134 0.131333 0.180058 0.138765 0.136646 0.145744 0.108444 0.148172 0.135203 0.134883 0.127528 0.135341 0.136761 0.111317 0.123319 0.272194 0.147621 0.199733 0.185614 0.153360 0.184381 0.00000 -3.9631 -0.5323 -0.9860 4.1185 -121.5756 -159.6746 -150.0511 8.6650 8.5348 1.8719 22.1915 -15.9075 -6.2840 8.6650 8.5348 1.8719 -219.7477 34.7567 13.5766 -46.7038 -61.8701 -49.9798 -23.8199 -3.5246 0.1249 -18.2959 -8372.6897 -2158.0384 -1914.2665 262.1865 363.0088 -35.3415 79.0739 39.9406 15.1754 -1852.5141 -1806.9742 -717.5824 110.2141 5.0612 -3.0997 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON APULGAR 2021-12-23T00:00:00.000 0 Electronic spectrum isopyrazam_synCONF14 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1215.5323355 RMSD=9.337e-09 PG=C01 [X(C20H23F2N3O1)] 0 1.7201024312 1.8716804676 -1.8093287713 0 2.4251157389 -0.0121071521 -2.7055780003 0 0.9118416449 -0.9316274072 1.7600590242 0 0.5805033375 -0.8629123231 -0.500132636 0 4.7441294768 0.46794328 0.9692194264 0 4.567426577 0.9523989948 -0.2723460697 0 -3.1923227641 1.009191994 0.8733965378 0 -1.7954134953 0.3952050127 1.1984458922 0 -3.9288146118 -0.3597663445 1.0239045277 0 -2.0680788378 -0.2235511535 2.6043761276 0 -3.5368131716 -0.7405469587 2.4854961087 0 -1.7685422602 -0.7568450807 0.218383876 0 -3.0893396941 -1.2259273492 0.108115903 0 -3.3435442866 1.7391201554 -0.469447278 0 -0.7568473957 -1.3449940663 -0.5265138554 0 -3.4161240929 -2.2763107011 -0.7322905458 0 -2.3785033215 2.92994706 -0.5627739317 0 -4.7925156138 2.2023812924 -0.678598199 0 -1.0841721115 -2.401066171 -1.3936172017 0 -2.3941966316 -2.8576098677 -1.49573077 0 1.3151817369 -0.6647310565 0.6359143548 0 2.6766572691 -0.0950717135 0.4441427179 0 3.3217948015 0.6178776962 -0.6030782697 0 3.6408622628 -0.1580591833 1.4355139471 0 2.8290103561 1.0716184924 -1.9318985656 0 6.02414415 0.6466357166 1.6371528216 0 -3.4966850767 1.6971609206 1.6732855187 0 -0.9369569292 1.0604796365 1.1684657853 0 -5.0003364929 -0.3758134981 0.8282928182 0 -1.981090022 0.5507172871 3.3709704419 0 -1.3453922557 -1.0042798303 2.8314179303 0 -3.6220377134 -1.8149695003 2.6578300931 0 -4.1986711055 -0.2349414244 3.1937507856 0 -3.0924270633 1.0390785125 -1.2744890234 0 -4.4382959487 -2.6285937049 -0.8186097595 0 -1.334754519 2.6097499452 -0.5250952893 0 -2.5231246025 3.4756040052 -1.4999180041 0 -2.5467887223 3.6334733226 0.2608172203 0 -5.4915344943 1.3622222083 -0.6776392803 0 -5.0979672584 2.894210921 0.1147389957 0 -4.9020946221 2.7240899741 -1.6339087603 0 -0.2999176287 -2.8598139704 -1.9863851728 0 -2.6221130458 -3.6698740657 -2.1767427196 0 1.0493014266 -0.7910182598 -1.3915477334 0 3.5847016461 -0.6008752713 2.4163182273 0 3.5949389736 1.6117418304 -2.4884291944 0 6.2648987499 1.7088927218 1.687229998 0 5.9515392014 0.2400275876 2.6448107139 0 6.8065356218 0.1229483134 1.0861208899 Gaussian 16 23-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(C20H23F2N3O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.23030639999973 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;4;5;6;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:49nF0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7201,1.8717,-1.8093;2.4251,-.0121,-2.7056;.9118,-.9316,1.7601;.5805,-.8629,-.5001;4.7441,.4679,.9692;4.5674,.9524,-.2723;-3.1923,1.0092,.8734;-1.7954,.3952,1.1984;-3.9288,-.3598,1.0239;-2.0681,-.2236,2.6044;-3.5368,-.7405,2.4855;-1.7685,-.7568,.2184;-3.0893,-1.2259,.1081;-3.3435,1.7391,-.4694;-.7568,-1.345,-.5265;-3.4161,-2.2763,-.7323;-2.3785,2.9299,-.5628;-4.7925,2.2024,-.6786;-1.0842,-2.4011,-1.3936;-2.3942,-2.8576,-1.4957;1.3152,-.6647,.6359;2.6767,-.0951,.4441;3.3218,.6179,-.6031;3.6409,-.1581,1.4355;2.829,1.0716,-1.9319;6.0241,.6466,1.6372;-3.4967,1.6972,1.6733;-.937,1.0605,1.1685;-5.0003,-.3758,.8283;-1.9811,.5507,3.371;-1.3454,-1.0043,2.8314;-3.622,-1.815,2.6578;-4.1987,-.2349,3.1938;-3.0924,1.0391,-1.2745;-4.4383,-2.6286,-.8186;-1.3348,2.6098,-.5251;-2.5231,3.4756,-1.4999;-2.5468,3.6335,.2608;-5.4915,1.3622,-.6776;-5.098,2.8942,.1147;-4.9021,2.7241,-1.6339;-.2999,-2.8598,-1.9864;-2.6221,-3.6699,-2.1767;1.0493,-.791,-1.3915;3.5847,-.6009,2.4163;3.5949,1.6117,-2.4884;6.2649,1.7089,1.6872;5.9515,.24,2.6448;6.8065,.1229,1.0861; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/isopyrazam_syn/gas/ #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point isopyrazam_syn CONF14 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 19 19 16 14 14 14 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 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 0 2 2 2 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 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 95 95 2431.0289680144 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 -0.0547848923 0.000000 2.202036 0.000000 4.610027 4.803897 0.000000 3.238932 2.998409 2.285383 0.000000 4.339994 4.371774 4.155798 4.611502 0.000000 3.363725 3.382364 4.587322 4.386661 1.344398 0.000000 5.663287 6.738526 4.625702 4.430076 7.955464 7.844084 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336.23030639999973 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;4;5;6;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:49nF0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9709,2.4883,.1269;-2.5801,1.7093,2.0943;-.903,-1.9479,-.5305;-.6325,-.3146,1.0451;-4.8328,-.6301,-.8322;-4.7171,.5881,-.2756;3.0503,.3151,-1.3353;1.7024,-.4377,-1.1104;3.8734,-.7287,-.5154;2.0474,-1.8386,-1.7039;3.5419,-2.0378,-1.2971;1.7225,-.5904,.3945;3.0666,-.7702,.7657;3.1229,1.7785,-.8747;.731,-.5608,1.3642;3.4368,-.9246,2.0906;2.0841,2.6403,-1.607;4.5349,2.3458,-1.0803;1.1013,-.7007,2.7124;2.4341,-.8778,3.0692;-1.3497,-1.0031,.1063;-2.7481,-.5446,-.1154;-3.4618,.653,.1634;-3.6818,-1.3351,-.7633;-3.0309,1.929,.7964;-6.1045,-1.0425,-1.406;3.3312,.2756,-2.3961;.804,.0088,-1.5275;4.9387,-.5388,-.3898;1.9318,-1.8171,-2.7906;1.3802,-2.602,-1.3098;3.6976,-2.9248,-.6805;4.1886,-2.1231,-2.1746;2.8956,1.8161,.1968;4.4763,-1.0553,2.3711;1.0634,2.3195,-1.3867;2.1716,3.6901,-1.3116;2.229,2.5873,-2.6922;5.2842,1.7837,-.5173;4.8165,2.3137,-2.139;4.5884,3.3888,-.7544;.3325,-.6692,3.4771;2.6949,-.9772,4.1169;-1.1268,.3248,1.6504;-3.5742,-2.3287,-1.1663;-3.8423,2.6554,.8436;-6.4091,-.3277,-2.1709;-5.982,-2.0276,-1.8539;-6.8665,-1.0864,-.6266; 0.3507948 0.1209506 0.1182628 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= 1.12D-06 NBF= 1221 NBsUse= 1215 1.00D-06 EigRej= 7.67D-07 NBFU= 1215 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1340 1336 1340 1340 1340 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1215.53831616075 -1215.61083807024 -0.072521909492 -1215.61081244763 0.000025622607 -1215.61120113695 -0.000388689315 -1215.61125215893 -0.000051021982 -1215.61125906187 -0.000006902940 -1215.61126006222 -0.000001000350 -1215.61126011593 -0.000000053704 -1215.61126013322 -0.000000017295 -1215.61126013380 -0.000000000575 -1215.61126013392 -0.000000000126 -1215.61126013372 0.000000000206 -1215.61126013 12 1.210188214746e+03 -7.700849349403e+03 2.844075691401e+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. PT24929.600S 2021-12-23T20:36:34.000 -24.70575 -24.70062 -19.09077 -14.42515 -14.36189 -14.34599 -10.35387 -10.28408 -10.23784 -10.23325 -10.22978 -10.21229 -10.20057 -10.17122 -10.17039 -10.16986 -10.16896 -10.16847 -10.16786 -10.16690 -10.16611 -10.16359 -10.15819 -10.15137 -10.14974 -10.14749 -1.26616 -1.20959 -1.08609 -1.04301 -0.93872 -0.88717 -0.88227 -0.83064 -0.82008 -0.78555 -0.76879 -0.75375 -0.73552 -0.71391 -0.70072 -0.68634 -0.67509 -0.65655 -0.62141 -0.61053 -0.60636 -0.59310 -0.57551 -0.57358 -0.56193 -0.55535 -0.54985 -0.54210 -0.52135 -0.51127 -0.50925 -0.49664 -0.48243 -0.47332 -0.45575 -0.45312 -0.45117 -0.44882 -0.44071 -0.43489 -0.43003 -0.42904 -0.42547 -0.41934 -0.41774 -0.41425 -0.40522 -0.40005 -0.39604 -0.37831 -0.37282 -0.37037 -0.36630 -0.35533 -0.35212 -0.33732 -0.33539 -0.33246 -0.32313 -0.31588 -0.31556 -0.30796 -0.29798 -0.29157 -0.28814 -0.27769 -0.26496 -0.23439 -0.22948 -0.04034 -0.02796 -0.01004 -0.00842 -0.00167 0.00261 0.01061 0.01319 0.01800 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3.96944 3.97294 3.98696 3.99520 4.01889 4.03114 4.03548 4.04619 4.05800 4.06458 4.07422 4.08029 4.08386 4.10614 4.12558 4.12911 4.13425 4.14807 4.15493 4.15984 4.17556 4.17843 4.18285 4.19067 4.20594 4.21918 4.22474 4.22600 4.23666 4.23968 4.25184 4.26819 4.27615 4.28071 4.29061 4.29572 4.29708 4.30393 4.31350 4.32572 4.32762 4.33157 4.34777 4.35796 4.36731 4.36840 4.37241 4.38027 4.38655 4.39621 4.40007 4.40513 4.40993 4.41603 4.42228 4.42720 4.45023 4.45377 4.45581 4.46195 4.46640 4.47544 4.48417 4.49293 4.49373 4.50087 4.50919 4.51724 4.52688 4.52800 4.53638 4.53841 4.54980 4.55476 4.56713 4.57883 4.59742 4.60070 4.60922 4.62537 4.62997 4.63632 4.65617 4.65801 4.68280 4.68671 4.69943 4.70251 4.70867 4.72260 4.72891 4.73591 4.74425 4.74685 4.74943 4.75751 4.76955 4.79063 4.79716 4.79924 4.80217 4.81257 4.82619 4.82770 4.83916 4.85295 4.85500 4.87291 4.87984 4.88942 4.90269 4.90837 4.90996 4.91590 4.93038 4.93457 4.93729 4.95261 4.96335 4.97346 4.99901 5.00732 5.03841 5.04190 5.06169 5.07255 5.08391 5.10666 5.11672 5.11735 5.12702 5.16013 5.19338 5.20503 5.23501 5.24526 5.24740 5.30596 5.31166 5.31782 5.37110 5.39728 5.42255 5.45878 5.48655 5.49576 5.50793 5.55217 5.59109 5.61076 5.64536 5.67533 5.69999 5.72124 5.73410 5.73752 5.74356 5.77090 5.79731 5.80662 5.81566 5.82314 5.83295 5.84268 5.86098 5.86948 5.87727 5.88807 5.90066 5.92661 5.99497 5.99711 6.01269 6.06673 6.13944 6.16435 6.20244 6.27932 6.34759 6.40396 6.45284 6.50228 6.52254 6.55737 6.60653 6.60929 6.62185 6.62459 6.63613 6.64055 6.68864 6.70814 6.73453 6.73569 6.77671 6.81834 6.87177 6.89939 6.90702 6.91810 7.00912 7.09701 7.11827 7.15186 7.17835 7.18395 7.19242 7.19258 7.23549 7.23862 7.27472 7.29616 7.30345 7.30551 7.31253 7.32640 7.32869 7.33790 7.35304 7.36198 7.36393 7.37540 7.38331 7.40614 7.41452 7.42799 7.43963 7.45107 7.45647 7.46866 7.48048 7.49953 7.51079 7.51944 7.52744 7.54093 7.55847 7.56990 7.57325 7.58213 7.59756 7.60164 7.61283 7.64406 7.67278 7.69153 7.70413 7.70872 7.72260 7.73576 7.74346 7.76099 7.77132 7.80114 7.81309 7.82720 7.83878 7.84656 7.86281 7.87472 7.89004 7.90758 7.90817 7.92257 7.92898 7.93813 7.96254 7.99160 8.00382 8.01459 8.02930 8.04029 8.04310 8.04685 8.08025 8.09223 8.12383 8.15212 8.15876 8.20540 8.27573 8.29628 8.32188 8.34112 8.36280 8.38405 8.40754 8.44823 8.45746 8.48946 8.50770 8.52680 8.55916 8.61625 8.62538 8.69007 8.70796 8.71951 8.73100 8.88651 8.92686 8.98487 9.07948 9.22877 9.45297 10.15544 10.44648 10.47335 10.49989 10.56548 10.68476 10.76404 10.79101 10.86146 10.94553 11.01283 11.23806 11.40146 11.44800 12.18400 14.48836 14.51614 14.71733 14.89383 15.14397 19.31107 19.33957 19.36012 19.39138 19.40920 19.42556 19.44989 19.46836 19.67672 19.78183 24.16699 24.33274 24.35433 24.37643 24.38421 24.41794 24.44136 24.45926 24.53863 24.58220 24.65445 24.78049 24.99180 25.02434 25.17127 25.24757 25.42105 25.43749 25.47981 25.81913 36.11943 36.17704 36.23537 50.49374 67.01678 67.02363 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 F F O N N N 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 -0.407224 -0.432893 -0.739947 -0.648235 -0.476044 -0.644064 -0.429986 -0.406824 -0.333470 -0.144517 -0.262749 0.262282 0.222389 0.154993 0.219730 0.345066 -0.490577 -0.419813 -0.123587 -0.365443 0.399689 0.347627 0.006996 0.062276 0.971825 -0.054548 0.086152 0.135272 0.078552 0.136374 0.165366 0.134983 0.137114 0.116461 0.133808 0.193342 0.139440 0.141336 0.139982 0.143503 0.140830 0.127840 0.129519 0.284894 0.201570 0.170172 0.149266 0.153326 0.147946 -0.00000 -3.8616 -0.4674 -0.9531 4.0048 -122.3303 -159.1771 -149.8046 8.4753 8.0808 1.8549 21.4404 -15.4064 -6.0339 8.4753 8.0808 1.8549 -216.6017 34.5664 13.3748 -46.0321 -60.3387 -48.7214 -24.9833 -2.7193 0.5285 -17.7258 -8397.0717 -2154.9244 -1916.2633 254.2034 349.3710 -36.6835 78.0201 34.4255 17.6480 -1853.4045 -1807.6807 -715.2873 107.9986 4.3267 -3.7241 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON APULGAR 2021-12-23T00:00:00.000 0 Single Point isopyrazam_syn CONF14 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1215.6112601 RMSD=3.355e-09 Dipole=1.5178981,0.2208753,0.3602693 Quadrupole=16.2959277,-9.4354562,-6.8604715,1.2886324,7.9060759,3.9268655 PG=C01 [X(C20H23F2N3O1)] 0 1.7201024312 1.8716804676 -1.8093287713 0 2.4251157389 -0.0121071521 -2.7055780003 0 0.9118416449 -0.9316274072 1.7600590242 0 0.5805033375 -0.8629123231 -0.500132636 0 4.7441294768 0.46794328 0.9692194264 0 4.567426577 0.9523989948 -0.2723460697 0 -3.1923227641 1.009191994 0.8733965378 0 -1.7954134953 0.3952050127 1.1984458922 0 -3.9288146118 -0.3597663445 1.0239045277 0 -2.0680788378 -0.2235511535 2.6043761276 0 -3.5368131716 -0.7405469587 2.4854961087 0 -1.7685422602 -0.7568450807 0.218383876 0 -3.0893396941 -1.2259273492 0.108115903 0 -3.3435442866 1.7391201554 -0.469447278 0 -0.7568473957 -1.3449940663 -0.5265138554 0 -3.4161240929 -2.2763107011 -0.7322905458 0 -2.3785033215 2.92994706 -0.5627739317 0 -4.7925156138 2.2023812924 -0.678598199 0 -1.0841721115 -2.401066171 -1.3936172017 0 -2.3941966316 -2.8576098677 -1.49573077 0 1.3151817369 -0.6647310565 0.6359143548 0 2.6766572691 -0.0950717135 0.4441427179 0 3.3217948015 0.6178776962 -0.6030782697 0 3.6408622628 -0.1580591833 1.4355139471 0 2.8290103561 1.0716184924 -1.9318985656 0 6.02414415 0.6466357166 1.6371528216 0 -3.4966850767 1.6971609206 1.6732855187 0 -0.9369569292 1.0604796365 1.1684657853 0 -5.0003364929 -0.3758134981 0.8282928182 0 -1.981090022 0.5507172871 3.3709704419 0 -1.3453922557 -1.0042798303 2.8314179303 0 -3.6220377134 -1.8149695003 2.6578300931 0 -4.1986711055 -0.2349414244 3.1937507856 0 -3.0924270633 1.0390785125 -1.2744890234 0 -4.4382959487 -2.6285937049 -0.8186097595 0 -1.334754519 2.6097499452 -0.5250952893 0 -2.5231246025 3.4756040052 -1.4999180041 0 -2.5467887223 3.6334733226 0.2608172203 0 -5.4915344943 1.3622222083 -0.6776392803 0 -5.0979672584 2.894210921 0.1147389957 0 -4.9020946221 2.7240899741 -1.6339087603 0 -0.2999176287 -2.8598139704 -1.9863851728 0 -2.6221130458 -3.6698740657 -2.1767427196 0 1.0493014266 -0.7910182598 -1.3915477334 0 3.5847016461 -0.6008752713 2.4163182273 0 3.5949389736 1.6117418304 -2.4884291944 0 6.2648987499 1.7088927218 1.687229998 0 5.9515392014 0.2400275876 2.6448107139 0 6.8065356218 0.1229483134 1.0861208899