Gaussian 16 GINC-BELVIS16 APULGAR Optimization terbinafine CONF40 gas EM64L-G16RevC.01 8-Dec-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 47 47 79 79 634 (5D, 7F) 6-311+G(d,p) 135 135 C1[X(C21H25N)] C1[X(C21H25N)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 266.23139999999984 0 1 AuxInfo=1/0/N:2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;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/rA:47nN0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9477,-1.1384,.6587;-1.8273,-.338,-.5465;-2.3781,1.0566,-.4128;-1.8383,1.9858,.5239;-2.3628,3.3049,.569;4.9228,-2.4133,-1.1553;-1.2916,-2.4232,.5127;-3.395,1.4587,-1.2387;-.7849,1.6533,1.4083;-3.3178,-1.2845,1.0926;-3.4124,3.6694,-.3048;-3.9187,2.7646,-1.1904;-1.8207,4.2359,1.4833;5.2572,-2.6358,-2.6353;5.675,-3.4349,-.2934;5.3264,-.9927,-.7413;.1879,-2.2852,.3615;-.2788,2.5782,2.2794;-.8007,3.8841,2.3209;3.4814,-2.5764,-.9577;.8853,-2.8091,-.6487;2.2919,-2.6879,-.7976;-2.3256,-.8272,-1.4024;-.767,-.2802,-.8113;-1.4963,-3.0007,1.4205;-1.7005,-3.0125,-.3278;-3.807,.7537,-1.9509;-.3973,.6455,1.4102;-3.3493,-1.8463,2.0266;-3.9551,-1.8079,.3617;-3.7621,-.3084,1.2821;-3.8058,4.6778,-.2616;-4.7213,3.0435,-1.8601;-2.2283,5.2393,1.5082;4.9796,-3.64,-2.9557;6.3288,-2.5107,-2.8019;4.7302,-1.9226,-3.2691;6.7519,-3.3204,-.4311;5.4524,-3.2977,.7647;5.4053,-4.4555,-.5645;6.3989,-.8491,-.8855;4.8008,-.2452,-1.3352;5.0978,-.8092,.3085;.7034,-1.7267,1.1363;.5263,2.3026,2.9479;-.393,4.6057,3.0166;.3619,-3.3638,-1.4229; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4539977/Gau-3564.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4539977/" chk=/home/apulgar/almacen/pesticidas/G2-G4/terbinafine/gaussian/gas/CONF40/opt- #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 terbinafine CONF40 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 1 2 2 2 3 3 4 4 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 20 21 21 2 7 10 3 23 24 4 8 5 9 11 13 14 15 16 20 17 25 26 12 27 18 28 29 30 31 12 32 33 19 34 35 36 37 38 39 40 41 42 43 21 44 19 45 46 22 22 47 1.4518 1.45 1.4446 1.5055 1.1046 1.0944 1.4256 1.3703 1.4203 1.415 1.4135 1.4131 1.5335 1.5337 1.5337 1.4641 1.4936 1.0952 1.105 1.4079 1.0835 1.3677 1.0798 1.0905 1.102 1.089 1.3635 1.0833 1.0819 1.3659 1.0833 1.0901 1.0916 1.09 1.0917 1.0899 1.0899 1.0916 1.0899 1.0899 1.3347 1.0853 1.407 1.0821 1.0821 1.2054 1.4196 1.0868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 7 1 1 1 3 3 23 2 2 4 3 3 5 4 4 11 14 14 14 15 15 16 1 1 1 17 17 25 3 3 12 4 4 18 1 1 1 29 29 30 5 5 12 8 8 11 5 5 19 6 6 6 35 35 36 6 6 6 38 38 39 6 6 6 41 41 42 7 7 21 9 9 19 13 13 18 17 17 22 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 21 21 21 7 10 10 3 23 24 23 24 24 4 8 8 5 9 9 11 13 13 15 16 20 16 20 20 17 25 26 25 26 26 12 27 27 18 28 28 29 30 31 30 31 31 12 32 32 11 33 33 19 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 21 44 44 19 45 45 18 46 46 22 47 47 111.5525 112.5653 111.7021 113.9966 111.2044 108.0835 108.3001 109.0878 105.8389 121.5724 119.3286 119.0674 119.1006 122.6484 118.2475 119.6119 119.3937 120.9935 109.8033 109.7238 109.1922 109.6447 109.4432 109.016 112.1161 107.4085 112.4414 108.5231 109.8079 106.2723 121.8355 119.1733 118.991 120.9791 119.1824 119.8164 109.6808 113.415 110.4016 107.8539 107.5125 107.7718 120.4016 119.0207 120.5775 119.9814 119.5912 120.4273 120.9025 118.7369 120.3605 111.2093 110.1683 111.1512 108.1022 107.9828 108.1097 110.0636 111.1976 111.2615 108.1033 108.1134 107.9838 110.1636 111.1755 111.1449 108.1567 108.1324 107.9533 123.9134 116.4732 119.612 120.6086 119.774 119.6162 119.8677 120.2584 119.8739 124.3055 119.201 116.4923 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A82 A83 A84 A85 6 20 6 20 20 22 20 22 22 21 22 21 46 18 46 18 -1 -1 -2 -2 179.0613 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.3606 179.3816 178.2449 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 7 7 7 10 10 10 2 2 2 10 10 10 2 2 2 7 7 7 1 1 23 23 24 24 2 2 8 8 2 2 4 4 3 3 9 9 3 3 5 5 4 4 13 13 4 4 11 11 15 15 15 16 16 16 20 20 20 14 14 14 16 16 16 20 20 20 14 14 14 15 15 15 20 20 20 14 14 15 15 16 16 1 1 25 25 26 26 3 3 27 27 4 4 28 28 5 5 32 32 5 5 34 34 7 7 44 44 9 9 45 45 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 17 17 17 17 18 18 18 18 2 2 2 2 2 2 7 7 7 7 7 7 10 10 10 10 10 10 3 3 3 3 3 3 4 4 4 4 8 8 8 8 5 5 5 5 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 21 21 21 21 21 21 17 17 17 17 17 17 12 12 12 12 18 18 18 18 12 12 12 12 19 19 19 19 21 21 21 21 19 19 19 19 3 23 24 3 23 24 17 25 26 17 25 26 29 30 31 29 30 31 4 8 4 8 4 8 5 9 5 9 12 27 12 27 11 13 11 13 18 28 18 28 12 32 12 32 19 34 19 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 17 47 17 47 17 47 21 44 21 44 21 44 11 33 11 33 19 45 19 45 8 33 8 33 18 46 18 46 22 47 22 47 13 46 13 46 -174.6359 62.5876 -53.1753 58.8751 -63.9015 -179.6644 65.6384 -175.2312 -58.6663 -167.4019 -48.2716 68.2933 -177.003 62.3517 -58.7087 56.5883 -64.057 174.8825 61.8054 -120.2567 -173.8459 4.092 -59.0971 118.8408 177.5045 -1.8005 -0.4387 -179.7436 -177.8021 2.0487 0.1878 -179.9613 0.4536 -179.1946 179.7893 0.1411 178.9748 -2.7402 -0.3358 177.9492 -0.2149 179.943 179.4275 -0.4146 0.06 179.9601 -179.5832 0.3169 59.4295 -60.4115 179.7757 -179.994 60.165 -59.6478 -60.5676 179.5914 59.7786 60.2994 -179.9346 -59.5205 -60.3249 59.4411 179.8553 -179.8564 -60.0904 60.3238 -60.2102 59.6741 179.9558 60.4623 -179.6534 -59.3718 -179.7446 -59.8603 60.4213 -157.4988 20.7512 81.9324 -99.8177 -38.259 139.991 -125.8659 54.566 115.6611 -63.907 -0.1096 -179.6776 0.0563 179.9476 -179.7949 0.0965 0.3287 179.9388 -177.9455 1.6646 -0.0425 -179.9329 179.7971 -0.0933 -0.0752 179.9597 -179.9738 0.0611 -179.7245 0.6827 -0.1692 -179.7621 -0.1193 179.8459 -179.7301 0.2352 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 656 A 634 A 992 656 1623.5558185706 47 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= 634 RedAO= T EigKep= 1.17D-06 NBF= 634 NBsUse= 628 1.00D-06 EigRej= 8.03D-07 NBFU= 628 Berny optimization. local minimum Step number 21 out of a maximum of 254 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00005 0.00222 0.00322 0.00324 0.00334 0.00443 0.00679 0.00917 0.01094 0.01210 0.01546 0.01725 0.01857 0.01886 0.01928 0.02094 0.02135 0.02140 0.02158 0.02217 0.02249 0.02256 0.02290 0.02298 0.02376 0.02391 0.02641 0.02980 0.03730 0.03882 0.04748 0.04945 0.05043 0.05238 0.05523 0.05528 0.05533 0.05625 0.05628 0.05654 0.05916 0.06576 0.06683 0.07340 0.07419 0.07613 0.09007 0.09932 0.10105 0.13340 0.13596 0.13948 0.15324 0.15417 0.15667 0.15963 0.15997 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16006 0.16007 0.16009 0.16013 0.16029 0.16061 0.16131 0.16215 0.16345 0.17930 0.19592 0.21477 0.21999 0.22094 0.22230 0.22461 0.22988 0.23505 0.24114 0.24581 0.24934 0.28973 0.29114 0.29244 0.29395 0.31579 0.33024 0.33181 0.33359 0.33792 0.34187 0.34378 0.34621 0.34635 0.34669 0.34712 0.34809 0.34816 0.34821 0.34822 0.34828 0.34973 0.35145 0.35319 0.35575 0.35598 0.35623 0.35714 0.35748 0.35765 0.35851 0.36370 0.36750 0.37558 0.38400 0.38978 0.39995 0.40949 0.42053 0.42480 0.42814 0.43728 0.44657 0.46507 0.49630 0.49802 0.51101 0.54545 0.59606 1.02725 -3.98070710e-10 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 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 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 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0.00000 0.00001 0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00003 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00149 0.00148 0.00149 0.00148 0.00148 0.00146 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 2.77603 2.77137 2.75538 2.85869 2.08973 2.06637 2.70602 2.60426 2.70787 2.68560 2.68301 2.68329 2.92066 2.92245 2.92206 2.77512 2.83499 2.07074 2.09176 2.67153 2.05084 2.59858 2.04223 2.06409 2.09113 2.06134 2.59223 2.05054 2.04891 2.59586 2.05079 2.06467 2.06775 2.06459 2.06795 2.06454 2.06451 2.06791 2.06441 2.06457 2.53392 2.05352 2.67140 2.04924 2.04903 2.28391 2.68403 2.05836 1.94530 1.95579 1.95268 1.98011 1.93092 1.87898 1.90001 1.91122 1.85860 2.11172 2.09065 2.08077 2.07741 2.14212 2.06362 2.08477 2.08115 2.11725 1.91302 1.91339 1.91019 1.91212 1.90797 1.90709 1.95464 1.87056 1.95258 1.89515 1.92455 1.86230 2.12489 2.07979 2.07850 2.11254 2.07979 2.09066 1.91397 1.96649 1.91692 1.89175 1.88725 1.88556 2.10321 2.07481 2.10515 2.09531 2.08678 2.10110 2.11106 2.07058 2.10154 1.93495 1.91861 1.93482 1.89238 1.88947 1.89244 1.91781 1.93483 1.93502 1.89287 1.89290 1.88927 1.91813 1.93513 1.93458 1.89305 1.89281 1.88900 2.17106 2.02417 2.08793 2.10477 2.09080 2.08761 2.09322 2.09852 2.09145 2.17628 2.07590 2.03099 3.12994 3.15592 3.14952 3.11908 -2.95403 1.18802 -0.83634 1.12567 -1.01546 -3.03982 1.24677 -2.95974 -0.92415 -2.83123 -0.75455 1.28104 -3.07220 1.10232 -1.00055 1.01152 -1.09716 3.08316 1.16686 -1.98570 -2.95821 0.17241 -0.93267 2.19796 3.12986 -0.00178 -0.00082 -3.13247 -3.13308 0.01073 -0.00226 3.14155 0.00461 -3.13192 3.13670 0.00017 3.12660 -0.03664 -0.00512 3.11483 -0.00545 3.13949 3.13097 -0.00728 0.00348 -3.14108 -3.13295 0.00568 1.04301 -1.04906 -3.14113 -3.14078 1.05033 -1.04173 -1.04931 -3.14139 1.04973 1.05025 -3.14085 -1.04200 -1.04992 1.04217 3.14102 -3.13926 -1.04717 1.05168 -1.04918 1.04353 -3.14124 1.05077 -3.13972 -1.04130 3.14065 -1.04984 1.04858 -2.94323 0.18744 1.24271 -1.90981 -0.85007 2.28060 -2.10808 1.02703 2.11300 -1.03507 0.07837 -3.06971 0.00150 -3.13950 3.14088 -0.00013 0.00647 -3.13968 -3.11335 0.02369 0.00243 -3.13976 3.14061 -0.00157 -0.00228 3.14014 -3.14085 0.00157 -3.13970 0.00645 0.00860 -3.12844 -0.00272 3.13805 -3.13976 0.00101 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.005365 0.001074 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -7.816261e-10 Optimization completed on the basis of negligible forces. -- 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 1 1 1 2 2 2 3 3 4 4 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 20 21 21 2 7 10 3 23 24 4 8 5 9 11 13 14 15 16 20 17 25 26 12 27 18 28 29 30 31 12 32 33 19 34 35 36 37 38 39 40 41 42 43 21 44 19 45 46 22 22 47 1.469 1.4666 1.4581 1.5128 1.1058 1.0935 1.432 1.3781 1.4329 1.4212 1.4198 1.4199 1.5455 1.5465 1.5463 1.4685 1.5002 1.0958 1.1069 1.4137 1.0853 1.3751 1.0807 1.0923 1.1066 1.0908 1.3718 1.0851 1.0842 1.3737 1.0852 1.0926 1.0942 1.0925 1.0943 1.0925 1.0925 1.0943 1.0924 1.0925 1.3409 1.0867 1.4136 1.0844 1.0843 1.2086 1.4203 1.0892 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 7 1 1 1 3 3 23 2 2 4 3 3 5 4 4 11 14 14 14 15 15 16 1 1 1 17 17 25 3 3 12 4 4 18 1 1 1 29 29 30 5 5 12 8 8 11 5 5 19 6 6 6 35 35 36 6 6 6 38 38 39 6 6 6 41 41 42 7 7 21 9 9 19 13 13 18 17 17 22 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 21 21 21 7 10 10 3 23 24 23 24 24 4 8 8 5 9 9 11 13 13 15 16 20 16 20 20 17 25 26 25 26 26 12 27 27 18 28 28 29 30 31 30 31 31 12 32 32 11 33 33 19 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 21 44 44 19 45 45 18 46 46 22 47 47 111.4573 112.0579 111.8803 113.4513 110.6332 107.6577 108.8629 109.5054 106.4903 120.9923 119.7857 119.219 119.0268 122.7341 118.2367 119.4488 119.2409 121.3097 109.6079 109.6295 109.4458 109.5565 109.3185 109.268 111.9922 107.1751 111.8749 108.584 110.269 106.702 121.7472 119.1634 119.0893 121.0396 119.1634 119.7855 109.6627 112.6716 109.8316 108.3892 108.1311 108.0348 120.5053 118.8781 120.6163 120.0522 119.5635 120.3843 120.9549 118.6357 120.4092 110.8647 109.9287 110.8571 108.4253 108.2583 108.4289 109.8828 110.8581 110.8685 108.4533 108.4552 108.2469 109.9009 110.8749 110.8439 108.4634 108.4501 108.2314 124.3932 115.9764 119.6294 120.5944 119.7937 119.6114 119.9325 120.2363 119.8312 124.6916 118.9405 116.3675 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A82 A83 A84 6 20 6 20 22 20 22 21 22 46 18 46 -1 -1 -2 179.3325 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.8211 180.4548 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 7 7 7 10 10 10 2 2 2 10 10 10 2 2 2 7 7 7 1 1 23 23 24 24 2 2 8 8 2 2 4 4 3 3 9 9 3 3 5 5 4 4 13 13 4 4 11 11 15 15 15 16 16 16 20 20 20 14 14 14 16 16 16 20 20 20 14 14 14 15 15 15 20 20 20 14 14 15 15 16 16 1 1 25 25 26 26 3 3 27 27 4 4 28 28 5 5 32 32 5 5 34 34 7 7 44 44 9 9 45 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 17 17 17 17 18 18 18 2 2 2 2 2 2 7 7 7 7 7 7 10 10 10 10 10 10 3 3 3 3 3 3 4 4 4 4 8 8 8 8 5 5 5 5 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 21 21 21 21 21 21 17 17 17 17 17 17 12 12 12 12 18 18 18 18 12 12 12 12 19 19 19 19 21 21 21 21 19 19 19 3 23 24 3 23 24 17 25 26 17 25 26 29 30 31 29 30 31 4 8 4 8 4 8 5 9 5 9 12 27 12 27 11 13 11 13 18 28 18 28 12 32 12 32 19 34 19 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 17 47 17 47 17 47 21 44 21 44 21 44 11 33 11 33 19 45 19 45 8 33 8 33 18 46 18 46 22 47 22 47 13 46 13 -169.2522 68.0702 -47.9169 64.4978 -58.1798 -174.1669 71.4359 -169.5796 -52.949 -162.2166 -43.2321 73.3986 -176.0289 63.1527 -57.333 57.9513 -62.8671 176.6472 66.8578 -113.7698 -169.492 9.8804 -53.4361 125.9363 179.3288 -0.1013 -0.0471 -179.4773 -179.5133 0.6138 -0.1297 179.9974 0.2642 -179.4458 179.7201 0.0101 179.1412 -2.0983 -0.2932 178.4673 -0.3126 179.8794 179.3912 -0.4168 0.1993 -179.9707 -179.5051 0.3249 59.7587 -60.1083 -179.9748 -179.9547 60.1783 -59.6882 -60.1224 -179.9894 60.1441 60.1732 -179.959 -59.7037 -60.1579 59.7099 179.9652 -179.868 -60.0002 60.2551 -60.1127 59.7901 -179.9793 60.2052 -179.892 -59.6614 179.9463 -60.1509 60.0797 -168.7196 10.6548 71.1167 -109.5089 -48.7898 130.5846 -120.7842 58.8443 121.0661 -59.3053 4.49 -175.8815 0.0861 -179.8796 179.959 -0.0067 0.3705 -179.8908 -178.3823 1.3564 0.1394 -179.8952 179.9441 -0.0905 -0.1306 179.9168 -179.9576 0.0898 -179.891 0.37 0.4931 -179.2459 -0.1557 179.7971 -179.8949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 Grimme-D3 -0.0435462633 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.23139999999984 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0.4204767 0.1207036 0.1037487 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= 645 645 645 645 645 MxSgAt= 47 MxSgA2= 47. 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= 634 RedAO= T EigKep= 1.40D-06 NBF= 634 NBsUse= 628 1.00D-06 EigRej= 9.19D-07 NBFU= 628 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= 643 643 643 643 643 MxSgAt= 47 MxSgA2= 47. 1 -1.91624618e-01 -1.01664603e-01 3.57532861e-02 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 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000610532 0.000751376 0.003815833 0.002637056 0.003177219 -0.006629382 0.001417937 -0.001075726 -0.000372684 0.002104450 -0.004423030 -0.000114702 -0.002176667 0.004724833 -0.000004867 -0.003121111 -0.000274192 0.000485988 0.002749136 -0.006062855 0.002175414 -0.003653689 -0.001886515 -0.004267334 0.002208165 -0.005309182 -0.000610243 -0.006622716 0.000378632 0.005251212 -0.001379221 0.004986253 0.000904690 -0.003812837 -0.000500430 -0.003879237 -0.002423165 0.004560037 -0.000193991 0.001602809 -0.000837561 -0.005232881 0.003093736 -0.003681372 0.002948933 0.001769689 0.005152053 0.001417201 -0.000284089 0.000257527 0.002902524 0.003839423 0.000032905 0.003948224 0.003175677 0.002688796 0.003998339 0.001702407 -0.000024673 -0.000535337 0.004692639 -0.001603429 -0.002860484 -0.004732730 -0.000513078 0.000125680 -0.000947326 -0.001376680 -0.000612878 0.000467874 -0.000155460 0.000541777 -0.000363130 -0.000405109 0.001107910 -0.001238586 -0.000287202 -0.001896756 -0.000519385 -0.000796139 -0.000795250 -0.000022176 -0.000682524 -0.000479242 0.000216065 -0.000982972 0.001340141 -0.000880570 -0.001374816 -0.002828666 -0.000307775 0.001563144 -0.000337275 -0.000313978 0.001285573 0.000255896 -0.001298853 0.000338277 -0.001061204 -0.000658565 0.001209371 -0.000107731 -0.000660802 -0.001756072 -0.000155816 0.002005973 0.000258020 -0.000000812 -0.001054948 0.001327043 -0.000736922 0.001923633 0.000382694 -0.000412302 -0.000699369 0.000505156 0.001706940 -0.000800998 -0.001590644 -0.000748526 0.002024083 -0.000005526 -0.000360000 -0.001053385 0.000998924 -0.001180666 -0.000559400 -0.000003780 0.001821608 0.000101541 0.000809678 0.000756414 0.001310681 -0.000347056 0.001050423 0.000654275 0.001052494 0.001091905 -0.000722312 -0.000483983 -0.001231865 0.006629382 0.002256086 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -870.243060135454 -870.243105406840 -0.000045271387 -870.243105741639 -0.000000334799 -870.243105764654 -0.000000023015 -870.243105793659 -0.000000029006 -870.243105796860 -0.000000003200 -870.243105797207 -0.000000000347 -870.243105797197 0.000000000009 -870.243105797226 -0.000000000028 -870.243105797 9 8.661292684083e+02 -5.264515444809e+03 1.904797069006e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245848878 LenY= 4245417886 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) PT168431.700S Thu Dec 8 20:41:49 2022 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 N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H 0.207177 -0.701487 0.494519 0.308690 0.142358 0.702194 -0.452706 -0.326594 -0.172797 -0.380692 -0.153812 -0.327742 0.058624 -0.550058 -0.545588 -0.538624 -0.019071 -0.361088 -0.346584 -0.124496 -0.519045 0.212888 0.110037 0.191383 0.151379 0.113142 0.111199 0.149812 0.134249 0.121003 0.168157 0.114665 0.121347 0.114561 0.145914 0.138081 0.145383 0.135645 0.144422 0.145836 0.137007 0.145887 0.144120 0.131895 0.118538 0.122061 0.138208 -0.00000 -14.31157 -10.21082 -10.20418 -10.19853 -10.19447 -10.18641 -10.18478 -10.18426 -10.18386 -10.18339 -10.17646 -10.17584 -10.17550 -10.17506 -10.17484 -10.17366 -10.17112 -10.16649 -10.16611 -10.16586 -10.16579 -10.16393 -0.93211 -0.87681 -0.83756 -0.82632 -0.81140 -0.78549 -0.74657 -0.74344 -0.73391 -0.70181 -0.69451 -0.69376 -0.69359 -0.63177 -0.62063 -0.61600 -0.59870 -0.57792 -0.57069 -0.51827 -0.51448 -0.50994 -0.49854 -0.48338 -0.47565 -0.47093 -0.46253 -0.45108 -0.44740 -0.44679 -0.43388 -0.42588 -0.41815 -0.40598 -0.40212 -0.40013 -0.39945 -0.39389 -0.38949 -0.37654 -0.37352 -0.37179 -0.37085 -0.36721 -0.36003 -0.34981 -0.34749 -0.34015 -0.33192 -0.32955 -0.32357 -0.28449 -0.26521 -0.24934 -0.23625 -0.22699 -0.21813 -0.04898 -0.03252 -0.02017 -0.00245 0.00372 0.00908 0.01286 0.01383 0.01797 0.02287 0.02644 0.02994 0.03292 0.03752 0.04004 0.04458 0.04657 0.05074 0.05444 0.05535 0.05855 0.05908 0.06132 0.06703 0.06902 0.07175 0.07334 0.07627 0.07875 0.08266 0.08499 0.08785 0.09360 0.09549 0.09716 0.10343 0.10486 0.11018 0.11201 0.11471 0.11889 0.12214 0.12245 0.12411 0.13076 0.13691 0.14148 0.14290 0.14419 0.14962 0.15173 0.15258 0.15836 0.16169 0.16297 0.16661 0.16845 0.16948 0.17429 0.17564 0.17706 0.17991 0.18450 0.18496 0.18736 0.19045 0.19118 0.19417 0.20132 0.20160 0.20401 0.20643 0.20971 0.21169 0.21487 0.21708 0.21836 0.22222 0.22498 0.23036 0.23263 0.23432 0.23642 0.23835 0.23895 0.24134 0.24220 0.24555 0.24902 0.24958 0.25110 0.25417 0.25483 0.25614 0.25936 0.26295 0.26363 0.26848 0.27093 0.27322 0.27629 0.27912 0.28044 0.28210 0.28964 0.29362 0.30045 0.30109 0.30338 0.30481 0.30636 0.30869 0.30951 0.31525 0.31606 0.32311 0.33134 0.33593 0.33984 0.34568 0.35113 0.35893 0.36207 0.36753 0.37507 0.38408 0.38793 0.39406 0.40253 0.41032 0.42112 0.42682 0.43269 0.44119 0.45082 0.45343 0.46526 0.47076 0.47496 0.47877 0.48893 0.49353 0.49753 0.51171 0.51847 0.52330 0.53250 0.53575 0.53675 0.54114 0.54298 0.54986 0.55211 0.55917 0.56414 0.56819 0.57174 0.57501 0.57685 0.58742 0.59324 0.59752 0.59820 0.61064 0.61454 0.61697 0.62901 0.63166 0.63714 0.63829 0.64203 0.64618 0.65191 0.65225 0.65873 0.66075 0.66231 0.66624 0.67325 0.67686 0.68182 0.68759 0.69439 0.69937 0.70381 0.70530 0.70834 0.70957 0.71514 0.71836 0.72288 0.72346 0.72648 0.72984 0.73475 0.73706 0.74139 0.74725 0.75222 0.75638 0.75897 0.76624 0.76996 0.77160 0.78034 0.78875 0.79609 0.80083 0.80610 0.80935 0.81352 0.81699 0.82788 0.83470 0.83925 0.84503 0.86051 0.86568 0.86686 0.88236 0.89154 0.89493 0.90355 0.91536 0.92177 0.93128 0.94068 0.94622 0.94820 0.96250 0.96722 0.97358 0.97850 0.98271 0.99564 1.00129 1.01301 1.01624 1.02557 1.03607 1.04040 1.04747 1.05984 1.06376 1.08329 1.09597 1.10227 1.10295 1.11384 1.12156 1.13022 1.13574 1.14791 1.14996 1.15882 1.16063 1.17928 1.18723 1.20916 1.22467 1.23785 1.24913 1.25562 1.26523 1.28953 1.31009 1.33483 1.35263 1.35471 1.37467 1.38525 1.39066 1.42151 1.43110 1.44295 1.44535 1.44688 1.45156 1.45519 1.45607 1.47670 1.47960 1.48910 1.49311 1.50112 1.50656 1.50765 1.51968 1.52092 1.52617 1.53494 1.55127 1.55417 1.55481 1.56162 1.56949 1.57417 1.57863 1.58173 1.58593 1.58985 1.60037 1.60620 1.60868 1.61452 1.62378 1.63360 1.63521 1.64436 1.64833 1.65805 1.66132 1.67039 1.67847 1.68271 1.69265 1.70168 1.70516 1.71768 1.72521 1.73151 1.73376 1.74270 1.74436 1.74842 1.75159 1.75345 1.76797 1.76911 1.78544 1.78569 1.78950 1.81187 1.81755 1.81833 1.83091 1.84449 1.85625 1.87703 1.88448 1.89215 1.89924 1.90424 1.91511 1.91920 1.92221 1.92916 1.93277 1.93527 1.93926 1.94458 1.95450 1.97279 1.97514 1.97803 1.97836 1.99323 1.99649 2.01221 2.02712 2.03898 2.05834 2.07362 2.07584 2.09558 2.10810 2.10981 2.11559 2.12318 2.13459 2.13988 2.14489 2.16102 2.17910 2.18766 2.19264 2.19714 2.20160 2.21113 2.21435 2.23322 2.25531 2.26988 2.28326 2.28857 2.30237 2.31762 2.34903 2.37532 2.39218 2.39622 2.40143 2.40824 2.41242 2.41931 2.44198 2.44934 2.45399 2.46085 2.47326 2.47783 2.47905 2.48585 2.50110 2.51810 2.52627 2.53580 2.53704 2.53942 2.54536 2.54853 2.55649 2.56570 2.57227 2.58563 2.59207 2.60600 2.61966 2.63992 2.65312 2.65436 2.65625 2.66429 2.67123 2.68932 2.69598 2.70251 2.70492 2.70938 2.71585 2.71894 2.72368 2.73292 2.73520 2.74865 2.74937 2.75338 2.75802 2.77118 2.77682 2.78328 2.79757 2.80060 2.82021 2.83091 2.84006 2.84504 2.85589 2.86192 2.86670 2.87811 2.88738 2.89167 2.89881 2.90756 2.92614 2.93593 2.94042 2.95418 2.96842 2.98125 2.98426 2.99813 3.01191 3.01767 3.03278 3.05593 3.05706 3.08385 3.09136 3.11038 3.12735 3.14839 3.16027 3.18241 3.19210 3.20151 3.22069 3.22792 3.26820 3.28250 3.31414 3.36329 3.39412 3.40397 3.41125 3.47240 3.49118 3.52359 3.54999 3.57372 3.57932 3.60004 3.60299 3.63887 3.64788 3.69273 3.73178 3.76158 3.77627 3.78958 3.79081 3.80344 3.80474 3.82542 3.82578 3.83388 3.83850 3.85645 3.87809 3.97573 4.04131 4.05001 4.06767 4.12896 4.18878 4.23805 4.28308 4.28406 4.28748 4.35046 4.41184 4.46061 4.83646 4.84855 4.87508 4.88783 23.51102 23.55159 23.78611 23.81162 23.83439 23.89628 23.91563 23.92642 23.95227 23.96095 23.96227 23.97560 23.98544 24.00846 24.01061 24.12360 24.13311 24.19273 24.20329 24.22959 25.14303 35.55172 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 N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H 0.215685 -0.639487 0.541415 0.278802 0.123150 0.705334 -0.485118 -0.322978 -0.099282 -0.368413 -0.212633 -0.356116 0.021680 -0.547599 -0.544570 -0.541809 -0.058382 -0.356939 -0.361040 -0.144415 -0.531148 0.271359 0.114768 0.186202 0.150888 0.116199 0.112684 0.145296 0.133825 0.117205 0.169988 0.116210 0.122969 0.115768 0.146673 0.139279 0.146561 0.136909 0.144450 0.146752 0.137794 0.147384 0.145033 0.132874 0.122820 0.123308 0.140664 -0.00000 -2.10295485e-01 -1.22331079e-01 2.09894774e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5345 -0.3109 0.0533 0.6207 -124.0177 -126.9434 -135.6796 -4.0949 2.2266 -3.0429 4.8625 1.9369 -6.7994 -4.0949 2.2266 -3.0429 -20.2696 0.0803 -7.1410 14.7753 37.1525 28.7489 -5.5234 -8.7037 -11.6989 -3.8517 -10660.2097 -2806.9439 -948.3979 -65.4225 103.9789 30.2497 -41.7168 1.8707 10.2684 -2260.3166 -2062.8407 -606.5118 -14.3339 -28.7659 -40.8288 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -870.2431058 5.382E-9 1.247E-6 5.9283765,-1.3086145,-4.619762,-0.3487775,2.23773,1.8019331 C01 [X(C21H25N1)] 0.1043911 -0.2088955 -0.0713779 0.000003269 0.000000530 -0.000004377 -0.000000672 -0.000003087 0.000004134 -0.000000711 0.000003364 0.000000329 0.000000190 -0.000001410 -0.000000097 -0.000000357 0.000000985 0.000000024 -0.000005220 -0.000001533 -0.000000100 -0.000003018 0.000000500 -0.000000446 0.000001180 0.000000467 0.000000693 0.000000178 0.000002474 0.000000500 -0.000002799 0.000000155 0.000001425 0.000000733 -0.000002506 -0.000000663 0.000000876 0.000000177 0.000001163 0.000000398 -0.000001824 -0.000000796 0.000001225 -0.000000463 -0.000001914 0.000002083 -0.000001385 0.000001515 0.000001101 0.000003293 -0.000000223 0.000001415 0.000000181 -0.000000747 -0.000001880 0.000000645 -0.000000917 -0.000000547 -0.000001388 -0.000001249 0.000001419 0.000000098 0.000000296 0.000001279 0.000001178 0.000001163 0.000000790 -0.000000161 -0.000000503 0.000000722 0.000000460 0.000000271 -0.000000510 0.000000312 -0.000000278 0.000000137 0.000000017 -0.000000040 0.000000773 0.000000669 0.000001560 0.000000076 0.000000140 0.000000463 -0.000000411 0.000000064 0.000000285 0.000000350 0.000000921 -0.000000536 0.000001167 0.000000260 0.000001574 0.000000077 -0.000001278 -0.000000774 -0.000000061 -0.000000348 -0.000000250 0.000000355 0.000000019 0.000000175 0.000000432 -0.000000175 0.000000137 -0.000000138 0.000001203 0.000000341 -0.000001586 -0.000000200 0.000000228 0.000000159 -0.000000685 0.000000637 -0.000001414 0.000000180 -0.000000198 -0.000000000 -0.000000052 -0.000001401 0.000000288 0.000001025 0.000000149 -0.000001324 -0.000000535 -0.000000013 0.000000454 -0.000001190 0.000000471 0.000000203 -0.000000517 -0.000001296 -0.000000203 -0.000000636 -0.000000393 -0.000000103 0.000000499 -0.000000463 -0.000000108 -0.000000055 -0.000000438 -0.000000267 -0.000000385 0.000000583 266.23139999999984 AuxInfo=1/0/N:2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;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/rA:47nN0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0893,-1.2328,.5722;-2.0383,-.405,-.6402;-2.4996,1.0184,-.4172;-1.7488,1.9161,.408;-2.2167,3.2596,.5788;4.9008,-2.273,-1.0215;-1.4035,-2.5142,.3761;-3.652,1.4677,-1.0248;-.5452,1.5352,1.0607;-3.4534,-1.4147,1.0541;-3.4132,3.6694,-.0666;-4.1156,2.7922,-.8532;-1.4694,4.157,1.3865;5.3502,-2.5426,-2.4754;5.5939,-3.2756,-.0696;5.2818,-.8293,-.6192;.0857,-2.3488,.3013;.1576,2.4313,1.8315;-.3074,3.7557,1.9994;3.4447,-2.4355,-.9217;.8363,-2.7119,-.7488;2.2464,-2.5603,-.8255;-2.647,-.8559,-1.4459;-1.0046,-.4021,-.9967;-1.6419,-3.1444,1.2403;-1.7755,-3.0483,-.5193;-4.2204,.7866,-1.65;-.1918,.5187,.9626;-3.4402,-1.9742,1.9922;-4.0918,-1.9585,.3322;-3.9112,-.4431,1.2447;-3.7601,4.6883,.0707;-5.0281,3.1077,-1.3465;-1.8331,5.1721,1.5095;5.0897,-3.5586,-2.7812;6.4348,-2.4237,-2.5587;4.8722,-1.8441,-3.1662;6.6802,-3.1607,-.1349;5.2895,-3.1034,.9654;5.3384,-4.3041,-.3347;6.3658,-.697,-.689;4.8014,-.1021,-1.2778;4.973,-.6174,.4071;.5584,-1.8962,1.1687;1.0746,2.1195,2.3191;.2548,4.4511,2.6126;.3492,-3.1532,-1.6174; Gaussian 16 GINC-BELVIS16 APULGAR Optimization terbinafine CONF40 gas EM64L-G16RevC.01 135 C1[X(C21H25N)] 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 0 266.23139999999984 AuxInfo=1/0/N:2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;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/rA:47nN0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0893,-1.2328,.5722;-2.0383,-.405,-.6402;-2.4996,1.0184,-.4172;-1.7488,1.9161,.408;-2.2167,3.2596,.5788;4.9008,-2.273,-1.0215;-1.4035,-2.5142,.3761;-3.652,1.4677,-1.0248;-.5452,1.5352,1.0607;-3.4534,-1.4147,1.0541;-3.4132,3.6694,-.0666;-4.1156,2.7922,-.8532;-1.4694,4.157,1.3865;5.3502,-2.5426,-2.4754;5.5939,-3.2756,-.0696;5.2818,-.8293,-.6192;.0857,-2.3488,.3013;.1576,2.4313,1.8315;-.3074,3.7557,1.9994;3.4447,-2.4355,-.9217;.8363,-2.7119,-.7488;2.2464,-2.5603,-.8255;-2.647,-.8559,-1.4459;-1.0046,-.4021,-.9967;-1.6419,-3.1444,1.2403;-1.7755,-3.0483,-.5193;-4.2204,.7866,-1.65;-.1918,.5187,.9626;-3.4402,-1.9742,1.9922;-4.0918,-1.9585,.3322;-3.9112,-.4431,1.2447;-3.7601,4.6883,.0707;-5.0281,3.1077,-1.3465;-1.8331,5.1721,1.5095;5.0897,-3.5586,-2.7812;6.4348,-2.4237,-2.5587;4.8722,-1.8441,-3.1662;6.6802,-3.1607,-.1349;5.2895,-3.1034,.9654;5.3384,-4.3041,-.3347;6.3658,-.697,-.689;4.8014,-.1021,-1.2778;4.973,-.6174,.4071;.5584,-1.8962,1.1687;1.0746,2.1195,2.3191;.2548,4.4511,2.6126;.3492,-3.1532,-1.6174; Optimization terbinafine CONF40 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/G2-G4/terbinafine/gaussian/gas/CONF40/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 1 1 1 2 2 2 3 3 4 4 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 20 21 21 2 7 10 3 23 24 4 8 5 9 11 13 14 15 16 20 17 25 26 12 27 18 28 29 30 31 12 32 33 19 34 35 36 37 38 39 40 41 42 43 21 44 19 45 46 22 22 47 1.469 1.4666 1.4581 1.5128 1.1058 1.0935 1.432 1.3781 1.4329 1.4212 1.4198 1.4199 1.5455 1.5465 1.5463 1.4685 1.5002 1.0958 1.1069 1.4137 1.0853 1.3751 1.0807 1.0923 1.1066 1.0908 1.3718 1.0851 1.0842 1.3737 1.0852 1.0926 1.0942 1.0925 1.0943 1.0925 1.0925 1.0943 1.0924 1.0925 1.3409 1.0867 1.4136 1.0844 1.0843 1.2086 1.4203 1.0892 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 7 1 1 1 3 3 23 2 2 4 3 3 5 4 4 11 14 14 14 15 15 16 1 1 1 17 17 25 3 3 12 4 4 18 1 1 1 29 29 30 5 5 12 8 8 11 5 5 19 6 6 6 35 35 36 6 6 6 38 38 39 6 6 6 41 41 42 7 7 21 9 9 19 13 13 18 17 17 22 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 21 21 21 7 10 10 3 23 24 23 24 24 4 8 8 5 9 9 11 13 13 15 16 20 16 20 20 17 25 26 25 26 26 12 27 27 18 28 28 29 30 31 30 31 31 12 32 32 11 33 33 19 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 21 44 44 19 45 45 18 46 46 22 47 47 111.4573 112.0579 111.8803 113.4513 110.6332 107.6577 108.8629 109.5054 106.4903 120.9923 119.7857 119.219 119.0268 122.7341 118.2367 119.4488 119.2409 121.3097 109.6079 109.6295 109.4458 109.5565 109.3185 109.268 111.9922 107.1751 111.8749 108.584 110.269 106.702 121.7472 119.1634 119.0893 121.0396 119.1634 119.7855 109.6627 112.6716 109.8316 108.3892 108.1311 108.0348 120.5053 118.8781 120.6163 120.0522 119.5635 120.3843 120.9549 118.6357 120.4092 110.8647 109.9287 110.8571 108.4253 108.2583 108.4289 109.8828 110.8581 110.8685 108.4533 108.4552 108.2469 109.9009 110.8749 110.8439 108.4634 108.4501 108.2314 124.3932 115.9764 119.6294 120.5944 119.7937 119.6114 119.9325 120.2363 119.8312 124.6916 118.9405 116.3675 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A82 A83 A84 A85 6 20 6 20 20 22 20 22 22 21 22 21 46 18 46 18 -1 -1 -2 -2 179.3325 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.8211 180.4548 178.7106 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 7 7 7 10 10 10 2 2 2 10 10 10 2 2 2 7 7 7 1 1 23 23 24 24 2 2 8 8 2 2 4 4 3 3 9 9 3 3 5 5 4 4 13 13 4 4 11 11 15 15 15 16 16 16 20 20 20 14 14 14 16 16 16 20 20 20 14 14 14 15 15 15 20 20 20 14 14 15 15 16 16 1 1 25 25 26 26 3 3 27 27 4 4 28 28 5 5 32 32 5 5 34 34 7 7 44 44 9 9 45 45 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 17 17 17 17 18 18 18 18 2 2 2 2 2 2 7 7 7 7 7 7 10 10 10 10 10 10 3 3 3 3 3 3 4 4 4 4 8 8 8 8 5 5 5 5 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 21 21 21 21 21 21 17 17 17 17 17 17 12 12 12 12 18 18 18 18 12 12 12 12 19 19 19 19 21 21 21 21 19 19 19 19 3 23 24 3 23 24 17 25 26 17 25 26 29 30 31 29 30 31 4 8 4 8 4 8 5 9 5 9 12 27 12 27 11 13 11 13 18 28 18 28 12 32 12 32 19 34 19 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 17 47 17 47 17 47 21 44 21 44 21 44 11 33 11 33 19 45 19 45 8 33 8 33 18 46 18 46 22 47 22 47 13 46 13 46 -169.2522 68.0702 -47.9169 64.4978 -58.1798 -174.1669 71.4359 -169.5796 -52.949 -162.2166 -43.2321 73.3986 -176.0289 63.1527 -57.333 57.9513 -62.8671 176.6472 66.8578 -113.7698 -169.492 9.8804 -53.4361 125.9363 179.3288 -0.1013 -0.0471 -179.4773 -179.5133 0.6138 -0.1297 179.9974 0.2642 -179.4458 179.7201 0.0101 179.1412 -2.0983 -0.2932 178.4673 -0.3126 179.8794 179.3912 -0.4168 0.1993 -179.9707 -179.5051 0.3249 59.7587 -60.1083 -179.9748 -179.9547 60.1783 -59.6882 -60.1224 -179.9894 60.1441 60.1732 -179.959 -59.7037 -60.1579 59.7099 179.9652 -179.868 -60.0002 60.2551 -60.1127 59.7901 -179.9793 60.2052 -179.892 -59.6614 179.9463 -60.1509 60.0797 -168.7196 10.6548 71.1167 -109.5089 -48.7898 130.5846 -120.7842 58.8443 121.0661 -59.3053 4.49 -175.8815 0.0861 -179.8796 179.959 -0.0067 0.3705 -179.8908 -178.3823 1.3564 0.1394 -179.8952 179.9441 -0.0905 -0.1306 179.9168 -179.9576 0.0898 -179.891 0.37 0.4931 -179.2459 -0.1557 179.7971 -179.8949 0.0579 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00006 0.00183 0.00255 0.00389 0.00390 0.00411 0.00452 0.00543 0.00752 0.01304 0.01403 0.01504 0.01563 0.01658 0.01771 0.01825 0.01880 0.02128 0.02155 0.02253 0.02306 0.02343 0.02434 0.02514 0.02696 0.02716 0.02769 0.02932 0.03755 0.03943 0.04539 0.04543 0.04546 0.04594 0.04662 0.04706 0.04708 0.04926 0.05186 0.05307 0.05334 0.05684 0.06146 0.06237 0.06328 0.07703 0.08790 0.08837 0.09199 0.11080 0.11094 0.11318 0.11857 0.11949 0.11976 0.12116 0.12156 0.12230 0.12303 0.12378 0.12536 0.12592 0.12618 0.12844 0.13255 0.13477 0.14229 0.14918 0.14937 0.15249 0.15743 0.16263 0.16603 0.17094 0.17505 0.17550 0.18078 0.18540 0.18801 0.19079 0.19668 0.19828 0.19970 0.20323 0.21974 0.23382 0.24087 0.26869 0.26990 0.27365 0.27970 0.28015 0.28975 0.29385 0.29736 0.30257 0.30357 0.32377 0.32920 0.33047 0.33058 0.33203 0.33258 0.33476 0.33494 0.33505 0.33737 0.33866 0.34116 0.34122 0.34325 0.34536 0.34752 0.35191 0.35265 0.35380 0.35477 0.35518 0.35610 0.35657 0.35907 0.36176 0.36727 0.37517 0.38876 0.39310 0.39930 0.42778 0.46244 0.48234 0.48580 0.49866 0.50737 0.59765 1.04698 Angle between quadratic step and forces= 87.28 degrees. 1 2 0.00106052 0.00000062 0.00000035 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 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 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 2.77605 2.77138 2.75538 2.85869 2.08973 2.06637 2.70602 2.60427 2.70787 2.68560 2.68301 2.68329 2.92065 2.92244 2.92206 2.77512 2.83499 2.07074 2.09176 2.67153 2.05084 2.59858 2.04223 2.06409 2.09113 2.06134 2.59223 2.05054 2.04891 2.59586 2.05080 2.06467 2.06776 2.06459 2.06795 2.06454 2.06451 2.06791 2.06441 2.06457 2.53393 2.05352 2.67140 2.04924 2.04903 2.28391 2.68403 2.05836 1.94530 1.95578 1.95268 1.98010 1.93091 1.87898 1.90002 1.91123 1.85861 2.11171 2.09066 2.08076 2.07741 2.14211 2.06362 2.08477 2.08115 2.11725 1.91302 1.91340 1.91019 1.91212 1.90797 1.90709 1.95463 1.87056 1.95258 1.89515 1.92456 1.86230 2.12489 2.07979 2.07850 2.11254 2.07979 2.09065 1.91397 1.96649 1.91692 1.89175 1.88724 1.88556 2.10321 2.07481 2.10515 2.09531 2.08678 2.10110 2.11106 2.07058 2.10154 1.93495 1.91862 1.93482 1.89238 1.88946 1.89244 1.91782 1.93484 1.93502 1.89287 1.89290 1.88926 1.91813 1.93513 1.93459 1.89304 1.89281 1.88899 2.17107 2.02417 2.08793 2.10477 2.09080 2.08761 2.09322 2.09852 2.09145 2.17628 2.07590 2.03100 3.12994 3.15592 3.14953 3.11909 -2.95401 1.18805 -0.83631 1.12570 -1.01543 -3.03979 1.24679 -2.95972 -0.92413 -2.83121 -0.75454 1.28105 -3.07228 1.10222 -1.00065 1.01144 -1.09724 3.08307 1.16689 -1.98566 -2.95819 0.17245 -0.93264 2.19800 3.12988 -0.00177 -0.00082 -3.13247 -3.13310 0.01071 -0.00226 3.14155 0.00461 -3.13192 3.13671 0.00018 3.12660 -0.03662 -0.00512 3.11484 -0.00546 3.13949 3.13097 -0.00727 0.00348 -3.14108 -3.13296 0.00567 1.04299 -1.04909 -3.14115 -3.14080 1.05031 -1.04176 -1.04933 -3.14141 1.04971 1.05022 -3.14088 -1.04203 -1.04995 1.04213 3.14099 -3.13929 -1.04720 1.05165 -1.04916 1.04353 -3.14123 1.05078 -3.13971 -1.04129 3.14065 -1.04983 1.04859 -2.94471 0.18596 1.24122 -1.91129 -0.85154 2.27913 -2.10808 1.02703 2.11300 -1.03507 0.07836 -3.06971 0.00150 -3.13949 3.14088 -0.00012 0.00647 -3.13969 -3.11336 0.02367 0.00243 -3.13976 3.14062 -0.00158 -0.00228 3.14014 -3.14085 0.00157 -3.13969 0.00646 0.00861 -3.12843 -0.00272 3.13805 -3.13976 0.00101 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 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-0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00006 -0.00007 -0.00006 -0.00005 -0.00006 -0.00005 -0.00006 -0.00005 -0.00006 -0.00006 -0.00005 -0.00006 0.00012 0.00013 0.00013 0.00012 0.00013 0.00013 -0.00007 -0.00009 -0.00005 -0.00007 -0.00007 -0.00009 -0.00002 -0.00002 -0.00001 -0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00002 -0.00000 -0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00003 0.00003 0.00003 0.00003 0.00002 0.00002 0.00002 0.00002 0.00002 0.00003 0.00003 0.00003 0.00004 0.00004 0.00004 0.00003 0.00004 0.00003 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00148 0.00147 0.00148 0.00147 0.00147 0.00146 -0.00002 -0.00001 -0.00003 -0.00002 -0.00002 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00002 0.00002 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 2.77603 2.77138 2.75539 2.85869 2.08972 2.06637 2.70602 2.60426 2.70787 2.68559 2.68300 2.68328 2.92066 2.92245 2.92207 2.77511 2.83500 2.07074 2.09176 2.67153 2.05084 2.59858 2.04223 2.06409 2.09112 2.06133 2.59223 2.05054 2.04891 2.59586 2.05079 2.06466 2.06775 2.06459 2.06795 2.06454 2.06451 2.06790 2.06441 2.06457 2.53392 2.05352 2.67140 2.04924 2.04903 2.28390 2.68403 2.05836 1.94530 1.95579 1.95266 1.98011 1.93092 1.87898 1.90001 1.91122 1.85860 2.11172 2.09065 2.08077 2.07741 2.14212 2.06362 2.08477 2.08115 2.11725 1.91302 1.91339 1.91019 1.91212 1.90798 1.90709 1.95464 1.87056 1.95258 1.89515 1.92455 1.86230 2.12489 2.07979 2.07850 2.11254 2.07979 2.09066 1.91397 1.96648 1.91693 1.89175 1.88725 1.88556 2.10322 2.07481 2.10515 2.09530 2.08678 2.10110 2.11106 2.07059 2.10153 1.93495 1.91862 1.93482 1.89238 1.88946 1.89244 1.91781 1.93484 1.93502 1.89287 1.89290 1.88927 1.91813 1.93513 1.93458 1.89305 1.89281 1.88900 2.17106 2.02418 2.08793 2.10477 2.09080 2.08761 2.09322 2.09852 2.09145 2.17629 2.07590 2.03099 3.12994 3.15592 3.14951 3.11908 -2.95407 1.18798 -0.83637 1.12565 -1.01549 -3.03984 1.24673 -2.95978 -0.92419 -2.83127 -0.75459 1.28099 -3.07216 1.10235 -1.00052 1.01156 -1.09711 3.08320 1.16682 -1.98574 -2.95824 0.17238 -0.93271 2.19791 3.12985 -0.00179 -0.00083 -3.13247 -3.13308 0.01073 -0.00226 3.14155 0.00461 -3.13191 3.13671 0.00018 3.12659 -0.03665 -0.00512 3.11482 -0.00545 3.13949 3.13097 -0.00728 0.00348 -3.14108 -3.13295 0.00568 1.04302 -1.04906 -3.14112 -3.14078 1.05033 -1.04173 -1.04931 -3.14139 1.04973 1.05025 -3.14085 -1.04200 -1.04991 1.04218 3.14103 -3.13925 -1.04717 1.05168 -1.04917 1.04353 -3.14123 1.05077 -3.13972 -1.04130 3.14065 -1.04983 1.04859 -2.94323 0.18744 1.24270 -1.90982 -0.85007 2.28059 -2.10810 1.02702 2.11297 -1.03509 0.07834 -3.06972 0.00150 -3.13950 3.14088 -0.00012 0.00647 -3.13968 -3.11334 0.02369 0.00243 -3.13976 3.14061 -0.00158 -0.00228 3.14014 -3.14086 0.00157 -3.13969 0.00646 0.00860 -3.12844 -0.00272 3.13805 -3.13976 0.00101 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.005080 0.001061 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.031151e-09 Optimization completed on the basis of negligible forces. -- 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 1 1 1 2 2 2 3 3 4 4 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 20 21 21 2 7 10 3 23 24 4 8 5 9 11 13 14 15 16 20 17 25 26 12 27 18 28 29 30 31 12 32 33 19 34 35 36 37 38 39 40 41 42 43 21 44 19 45 46 22 22 47 1.469 1.4666 1.4581 1.5128 1.1058 1.0935 1.432 1.3781 1.4329 1.4212 1.4198 1.4199 1.5455 1.5465 1.5463 1.4685 1.5002 1.0958 1.1069 1.4137 1.0853 1.3751 1.0807 1.0923 1.1066 1.0908 1.3718 1.0851 1.0842 1.3737 1.0852 1.0926 1.0942 1.0925 1.0943 1.0925 1.0925 1.0943 1.0924 1.0925 1.3409 1.0867 1.4136 1.0844 1.0843 1.2086 1.4203 1.0892 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 7 1 1 1 3 3 23 2 2 4 3 3 5 4 4 11 14 14 14 15 15 16 1 1 1 17 17 25 3 3 12 4 4 18 1 1 1 29 29 30 5 5 12 8 8 11 5 5 19 6 6 6 35 35 36 6 6 6 38 38 39 6 6 6 41 41 42 7 7 21 9 9 19 13 13 18 17 17 22 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 21 21 21 7 10 10 3 23 24 23 24 24 4 8 8 5 9 9 11 13 13 15 16 20 16 20 20 17 25 26 25 26 26 12 27 27 18 28 28 29 30 31 30 31 31 12 32 32 11 33 33 19 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 21 44 44 19 45 45 18 46 46 22 47 47 111.4573 112.0579 111.8803 113.4513 110.6332 107.6577 108.8629 109.5054 106.4903 120.9923 119.7857 119.219 119.0268 122.7341 118.2367 119.4488 119.2409 121.3097 109.6079 109.6295 109.4458 109.5565 109.3185 109.268 111.9922 107.1751 111.8749 108.584 110.269 106.702 121.7472 119.1634 119.0893 121.0396 119.1634 119.7855 109.6627 112.6716 109.8316 108.3892 108.1311 108.0348 120.5053 118.8781 120.6163 120.0522 119.5635 120.3843 120.9549 118.6357 120.4092 110.8647 109.9287 110.8571 108.4253 108.2583 108.4289 109.8828 110.8581 110.8685 108.4533 108.4552 108.2469 109.9009 110.8749 110.8439 108.4634 108.4501 108.2314 124.3932 115.9764 119.6294 120.5944 119.7937 119.6114 119.9325 120.2363 119.8312 124.6916 118.9405 116.3675 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A82 A83 A84 6 20 6 20 22 20 22 21 22 46 18 46 -1 -1 -2 179.3325 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.8211 180.4548 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 7 7 7 10 10 10 2 2 2 10 10 10 2 2 2 7 7 7 1 1 23 23 24 24 2 2 8 8 2 2 4 4 3 3 9 9 3 3 5 5 4 4 13 13 4 4 11 11 15 15 15 16 16 16 20 20 20 14 14 14 16 16 16 20 20 20 14 14 14 15 15 15 20 20 20 14 14 15 15 16 16 1 1 25 25 26 26 3 3 27 27 4 4 28 28 5 5 32 32 5 5 34 34 7 7 44 44 9 9 45 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 17 17 17 17 18 18 18 2 2 2 2 2 2 7 7 7 7 7 7 10 10 10 10 10 10 3 3 3 3 3 3 4 4 4 4 8 8 8 8 5 5 5 5 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 21 21 21 21 21 21 17 17 17 17 17 17 12 12 12 12 18 18 18 18 12 12 12 12 19 19 19 19 21 21 21 21 19 19 19 3 23 24 3 23 24 17 25 26 17 25 26 29 30 31 29 30 31 4 8 4 8 4 8 5 9 5 9 12 27 12 27 11 13 11 13 18 28 18 28 12 32 12 32 19 34 19 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 17 47 17 47 17 47 21 44 21 44 21 44 11 33 11 33 19 45 19 45 8 33 8 33 18 46 18 46 22 47 22 47 13 46 13 -169.2522 68.0702 -47.9169 64.4978 -58.1798 -174.1669 71.4359 -169.5796 -52.949 -162.2166 -43.2321 73.3986 -176.0289 63.1527 -57.333 57.9513 -62.8671 176.6472 66.8578 -113.7698 -169.492 9.8804 -53.4361 125.9363 179.3288 -0.1013 -0.0471 -179.4773 -179.5133 0.6138 -0.1297 179.9974 0.2642 -179.4458 179.7201 0.0101 179.1412 -2.0983 -0.2932 178.4673 -0.3126 179.8794 179.3912 -0.4168 0.1993 -179.9707 -179.5051 0.3249 59.7587 -60.1083 -179.9748 -179.9547 60.1783 -59.6882 -60.1224 -179.9894 60.1441 60.1732 -179.959 -59.7037 -60.1579 59.7099 179.9652 -179.868 -60.0002 60.2551 -60.1127 59.7901 -179.9793 60.2052 -179.892 -59.6614 179.9463 -60.1509 60.0797 -168.7196 10.6548 71.1167 -109.5089 -48.7898 130.5846 -120.7842 58.8443 121.0661 -59.3053 4.49 -175.8815 0.0861 -179.8796 179.959 -0.0067 0.3705 -179.8908 -178.3823 1.3564 0.1394 -179.8952 179.9441 -0.0905 -0.1306 179.9168 -179.9576 0.0898 -179.891 0.37 0.4931 -179.2459 -0.1557 179.7971 -179.8949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 656 A 634 A 634 992 656 79 79 1623.3896772631 47 47 47 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 -0.0436756663 0.000000 1.469021 0.000000 2.493036 1.512753 0.000000 3.171501 2.563163 1.431965 0.000000 4.494264 3.866135 2.468828 1.432944 0.000000 7.244524 7.196262 8.121807 7.987977 9.155837 0.000000 1.466553 2.425900 3.782872 4.443845 5.834373 6.461872 0.000000 3.505071 2.501773 1.378118 2.424124 2.800433 9.335077 4.782710 0.000000 3.207017 2.981118 2.504212 1.421157 2.449481 6.963937 4.195653 3.742524 0.000000 1.458086 2.427516 2.999074 3.797001 4.858463 8.650827 2.422931 3.559457 4.142416 0.000000 5.117845 4.338154 2.825841 2.463657 1.419787 10.263779 6.517042 2.413007 3.748436 5.206303 0.000000 4.726381 3.818674 2.438860 2.821390 2.423791 10.343084 6.084816 1.413713 4.241590 4.666340 1.371750 0.000000 5.486143 5.024237 3.763718 2.461171 1.419936 9.366012 6.747662 4.220243 2.798960 5.923749 2.475339 3.725764 0.000000 8.145566 7.907477 8.862085 8.865066 10.012629 1.545543 7.331107 9.961319 7.993054 9.551614 11.008560 10.986054 10.310506 0.000000 7.975985 8.174163 9.168610 9.005317 10.204660 1.546490 7.052815 10.435447 7.880970 9.304773 11.373634 11.476330 10.356341 2.526763 0.000000 7.477667 7.332450 8.000305 7.617160 8.624541 1.546289 6.965854 9.233331 6.509006 8.913254 9.805419 10.073787 8.629327 2.526934 2.526571 0.000000 2.459519 3.029237 4.305529 4.643855 6.068960 4.994088 1.500213 5.504053 4.007511 3.736850 6.971045 6.738936 6.776531 5.955113 5.597963 5.491443 0.000000 4.478830 4.356131 3.756796 2.434328 2.809423 7.264139 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5.423339 6.213719 6.314919 4.007970 5.218718 0.000000 2.080435 1.093474 2.142133 2.810887 4.166529 6.194697 2.550442 3.241311 2.863135 3.350790 4.821173 4.461245 5.165429 6.866730 7.256469 6.312196 2.581269 4.168688 5.172053 4.892493 2.964041 3.905909 1.762109 0.000000 2.073795 3.346358 4.561987 5.129567 6.463722 6.977235 1.095790 5.517511 4.809767 2.511563 7.160518 6.763535 7.304933 7.940943 7.354584 7.533596 2.121134 5.888626 7.068834 5.572281 3.207014 4.441590 3.669168 3.595889 0.000000 2.141422 2.659089 4.131872 5.050254 6.417934 6.739869 1.106912 4.916411 5.001829 2.821257 6.929197 6.300695 7.459339 7.406605 7.386581 7.398565 2.150919 6.268042 7.402198 5.271397 2.643321 4.062947 2.534636 2.797167 1.767257 0.000000 3.682123 2.683435 2.129468 3.408799 3.885581 9.641144 4.789108 1.085260 4.627688 3.570245 3.386621 2.160599 5.305435 10.166673 10.738664 9.693549 5.672771 5.830295 6.119201 8.346603 6.214662 7.328104 2.283696 3.490142 5.518647 4.686412 0.000000 2.611629 2.613769 2.734856 2.164360 3.429379 6.137088 3.318233 4.101666 1.080704 3.792653 4.622066 4.884919 3.879399 7.204513 6.995405 5.854854 2.955750 2.129621 3.400981 5.049916 3.797684 4.315318 3.703786 2.312438 3.949427 4.174547 4.809042 0.000000 2.095434 3.370055 3.955392 4.528186 5.557622 8.873789 2.655481 4.581845 4.643766 1.092270 6.007383 5.592013 6.468575 9.876986 9.357371 9.176278 3.928283 5.690153 6.530387 7.490393 5.132830 6.373456 3.701331 4.163776 2.273508 3.198834 4.636386 4.222159 0.000000 2.143446 2.752479 3.458168 4.528601 5.550317 9.099370 2.745488 3.711352 5.031465 1.106578 5.682708 4.896479 6.737111 9.867948 9.783114 9.489216 4.195790 6.290922 7.053627 7.655003 5.101235 6.471154 2.542644 3.703977 2.869317 2.697787 3.388486 4.663057 1.783304 0.000000 2.096440 2.657452 2.624980 3.307843 4.126128 9.280863 3.366346 2.978111 3.908631 1.090814 4.345136 3.861427 5.209953 10.199050 10.004818 9.387970 4.527273 5.016071 5.584497 7.922862 5.626720 6.832574 3.001332 3.670678 3.527958 3.802586 3.160306 3.852056 1.767619 1.778144 0.000000 6.172768 5.423234 3.910930 3.441615 2.163631 11.165278 7.584432 3.403535 4.610635 6.189357 1.085097 2.138987 2.694598 11.906603 12.285790 10.614921 8.022714 4.852100 4.063344 10.180525 8.749988 9.456428 5.854728 5.886001 8.197946 8.008841 4.289044 5.560077 6.941388 6.660267 5.266196 0.000000 5.581974 4.666534 3.409160 3.905449 3.410811 11.297817 6.907347 2.164875 5.325808 5.356784 2.135840 1.084236 4.608110 11.870581 12.458092 11.060004 7.657635 6.119540 5.822364 10.133926 8.283538 9.236710 4.624961 5.350714 7.566173 7.011420 2.476292 5.951905 6.284376 5.418643 4.535471 2.472780 0.000000 6.478195 5.980542 4.627047 3.438322 2.161233 10.352736 7.781302 4.842882 3.884180 6.798428 2.690485 4.056616 1.085234 11.269226 11.358527 9.548281 7.855235 3.402696 2.138658 9.572930 8.624561 9.048980 6.762661 6.167609 8.323047 8.467191 5.908794 4.964609 7.340628 7.571906 5.993258 2.453077 4.756744 0.000000 8.257899 8.083211 9.172519 9.322444 10.543347 2.187527 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AuxInfo=1/0/N:2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;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/rA:47nN0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2286,-2.0725,-.7619;1.4547,-1.5652,.598;2.6416,-.6332,.7033;2.6312,.6489,.0656;3.7726,1.504,.205;-5.3517,.7553,.327;-.0629,-2.7589,-.8706;3.7474,-1.0127,1.433;1.5271,1.1199,-.6951;2.3294,-2.9095,-1.2242;4.8876,1.0617,.9645;4.8749,-.1704,1.5673;3.7624,2.7811,-.4156;-6.0866,.557,1.6721;-6.3267,.4825,-.8421;-4.8233,2.2055,.2326;-1.2152,-1.8,-.8135;1.5475,2.365,-1.2784;2.6755,3.2058,-1.1405;-4.2214,-.1786,.245;-2.1895,-1.8406,.1069;-3.2843,-.9377,.1657;1.5929,-2.4016,1.308;.5486,-1.0391,.9107;-.0788,-3.2665,-1.8416;-.1788,-3.5441,-.0991;3.7543,-1.9845,1.916;.6687,.4775,-.8308;2.1549,-3.2067,-2.2607;2.4543,-3.8248,-.6149;3.2634,-2.3475,-1.1848;5.7478,1.7159,1.0623;5.7268,-.5055,2.1483;4.6321,3.4205,-.3041;-6.4682,-.4629,1.7604;-6.931,1.2494,1.7415;-5.4155,.7454,2.5134;-7.172,1.1756,-.7912;-5.8272,.6164,-1.8045;-6.7131,-.5383,-.7964;-5.658,2.9107,.2917;-4.1299,2.4209,1.0488;-4.2998,2.3677,-.7125;-1.231,-1.0286,-1.5788;.693,2.7048,-1.8532;2.6796,4.1839,-1.6084;-2.156,-2.611,.8763; 0.4204767 0.1207036 0.1037487 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= 634 RedAO= T EigKep= 1.40D-06 NBF= 634 NBsUse= 628 1.00D-06 EigRej= 9.19D-07 NBFU= 628 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= 643 643 643 643 643 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -870.243105797151 -870.243105797 1 8.661292689370e+02 -5.264515452893e+03 1.904797076562e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245848878 LenY= 4245417886 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= 47. Will process 48 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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. 14595 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 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= 730000000 NMat= 141 IRICut= 352 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= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 70.59% of shell-pairs survive, threshold= 0.20 IRatSp=71. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 4.34D-14 1.00D-09 XBig12= 3.66D+02 8.51D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 4.34D-14 1.00D-09 XBig12= 9.72D+01 1.61D+00. 141 vectors produced by pass 2 Test12= 4.34D-14 1.00D-09 XBig12= 1.14D+00 1.32D-01. 141 vectors produced by pass 3 Test12= 4.34D-14 1.00D-09 XBig12= 4.69D-03 6.19D-03. 141 vectors produced by pass 4 Test12= 4.34D-14 1.00D-09 XBig12= 1.06D-05 2.17D-04. 112 vectors produced by pass 5 Test12= 4.34D-14 1.00D-09 XBig12= 1.39D-08 6.09D-06. 31 vectors produced by pass 6 Test12= 4.34D-14 1.00D-09 XBig12= 1.79D-11 4.82D-07. 3 vectors produced by pass 7 Test12= 4.34D-14 1.00D-09 XBig12= 2.43D-14 2.21D-08. InvSVY: IOpt=1 It= 1 EMax= 3.73D-14 Solved reduced A of dimension 851 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 272.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 334.124 -21.232 277.258 14.331 -24.504 205.909 461.272 -41.006 428.571 30.883 -58.564 336.106 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT111607.500S Thu Dec 8 21:59:30 2022 -14.31157 -10.21082 -10.20418 -10.19853 -10.19447 -10.18641 -10.18478 -10.18426 -10.18386 -10.18339 -10.17646 -10.17584 -10.17550 -10.17506 -10.17484 -10.17366 -10.17112 -10.16649 -10.16611 -10.16586 -10.16579 -10.16393 -0.93211 -0.87681 -0.83756 -0.82632 -0.81140 -0.78549 -0.74657 -0.74344 -0.73391 -0.70181 -0.69451 -0.69376 -0.69359 -0.63177 -0.62063 -0.61600 -0.59870 -0.57792 -0.57069 -0.51827 -0.51448 -0.50994 -0.49854 -0.48338 -0.47565 -0.47093 -0.46253 -0.45108 -0.44740 -0.44679 -0.43388 -0.42588 -0.41815 -0.40598 -0.40212 -0.40013 -0.39945 -0.39389 -0.38949 -0.37654 -0.37352 -0.37179 -0.37085 -0.36721 -0.36003 -0.34981 -0.34749 -0.34015 -0.33192 -0.32955 -0.32357 -0.28449 -0.26521 -0.24934 -0.23625 -0.22699 -0.21813 -0.04898 -0.03252 -0.02017 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2.21113 2.21435 2.23322 2.25531 2.26988 2.28326 2.28857 2.30237 2.31762 2.34903 2.37532 2.39218 2.39622 2.40143 2.40824 2.41242 2.41931 2.44198 2.44934 2.45399 2.46085 2.47326 2.47783 2.47905 2.48585 2.50110 2.51810 2.52627 2.53580 2.53704 2.53942 2.54536 2.54853 2.55649 2.56570 2.57227 2.58563 2.59207 2.60600 2.61966 2.63992 2.65312 2.65436 2.65625 2.66429 2.67123 2.68932 2.69598 2.70251 2.70492 2.70938 2.71585 2.71894 2.72368 2.73292 2.73520 2.74865 2.74937 2.75338 2.75802 2.77118 2.77682 2.78328 2.79757 2.80060 2.82021 2.83091 2.84006 2.84504 2.85589 2.86192 2.86670 2.87811 2.88738 2.89167 2.89881 2.90756 2.92614 2.93593 2.94042 2.95418 2.96842 2.98125 2.98426 2.99813 3.01191 3.01767 3.03278 3.05593 3.05706 3.08385 3.09136 3.11038 3.12735 3.14839 3.16027 3.18241 3.19210 3.20151 3.22069 3.22792 3.26820 3.28250 3.31414 3.36329 3.39412 3.40397 3.41125 3.47240 3.49118 3.52359 3.54999 3.57372 3.57932 3.60004 3.60299 3.63887 3.64788 3.69273 3.73178 3.76158 3.77627 3.78958 3.79081 3.80344 3.80474 3.82542 3.82578 3.83388 3.83850 3.85645 3.87809 3.97573 4.04131 4.05001 4.06767 4.12896 4.18878 4.23805 4.28308 4.28406 4.28748 4.35046 4.41184 4.46061 4.83646 4.84855 4.87508 4.88783 23.51102 23.55159 23.78611 23.81162 23.83439 23.89628 23.91563 23.92642 23.95227 23.96095 23.96227 23.97560 23.98544 24.00846 24.01062 24.12360 24.13311 24.19273 24.20329 24.22959 25.14303 35.55172 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 N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H 0.215686 -0.639486 0.541415 0.278803 0.123150 0.705334 -0.485118 -0.322978 -0.099282 -0.368413 -0.212633 -0.356117 0.021680 -0.547599 -0.544570 -0.541809 -0.058382 -0.356940 -0.361041 -0.144415 -0.531148 0.271358 0.114768 0.186202 0.150888 0.116199 0.112684 0.145296 0.133825 0.117205 0.169988 0.116210 0.122969 0.115768 0.146673 0.139279 0.146561 0.136909 0.144450 0.146752 0.137794 0.147384 0.145033 0.132875 0.122820 0.123308 0.140664 -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 N C C C C C C C C C C C C C C C C C C C C C 0.215686 -0.338516 0.541415 0.278803 0.123150 0.705334 -0.218031 -0.210294 0.046014 0.052605 -0.096423 -0.233148 0.137448 -0.115086 -0.116459 -0.111598 0.074492 -0.234120 -0.237733 -0.144415 -0.390484 0.271358 0.00000 -2.10297579e-01 -1.22331956e-01 2.09891013e-02 3.34123897e+02 -2.12315392e+01 2.77258120e+02 1.43305458e+01 -2.45041327e+01 2.05908687e+02 -1.8840 -0.0004 0.0004 0.0004 0.8949 3.6758 4.7786 9.6003 21.1505 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 4.7570 9.5943 21.1487 50.7579 55.6556 70.5185 76.8135 102.5754 145.8058 157.2920 174.4696 178.0132 223.1990 232.8610 242.7708 269.6779 282.4709 292.2760 293.0368 301.9255 332.5128 362.2334 370.5747 393.2658 406.7759 420.1123 433.4225 450.8419 477.3465 477.8859 514.2839 528.8854 547.0399 561.8271 569.6469 585.9689 620.9146 660.8827 693.8922 730.3094 742.3511 786.3232 803.8456 808.9529 829.5943 848.9096 865.7069 887.9002 895.3542 925.4807 932.7085 933.8643 967.6672 969.3918 975.8138 986.3187 990.4064 993.0561 996.5041 1028.7200 1043.3591 1053.9134 1055.5694 1071.1828 1102.8897 1105.5368 1121.5408 1151.1815 1159.0157 1173.1781 1196.4372 1198.4168 1217.2933 1220.7946 1222.4889 1237.6932 1258.3564 1263.7007 1293.2119 1297.0055 1307.8113 1317.6811 1340.2540 1381.9781 1392.6248 1398.6655 1400.1266 1400.9095 1408.2677 1426.9205 1433.1222 1459.2037 1474.3402 1478.5030 1487.4921 1488.9819 1489.1504 1492.1012 1493.7614 1503.1762 1503.3797 1505.9095 1511.5061 1523.7625 1546.2110 1617.3705 1637.3478 1662.7523 1688.8887 2316.5956 2896.9777 2902.7292 2911.9949 3020.0304 3020.3393 3026.7232 3029.2621 3056.3759 3063.6791 3088.3480 3088.6133 3095.1515 3098.9038 3103.1535 3103.6363 3110.3379 3111.9779 3150.4923 3152.4286 3154.4026 3160.7069 3166.2334 3180.7379 3182.1120 3219.0395 2.8001 4.9001 4.5362 4.0741 3.8853 3.7911 3.8055 2.6334 2.7206 3.7797 3.8977 3.7199 2.0863 1.0140 2.0114 2.8060 2.2228 1.0536 1.0606 3.0037 3.1811 2.4280 2.4868 2.7313 3.0782 2.9810 2.8325 2.8862 3.6156 3.2847 5.6243 4.3474 3.9647 4.0036 5.3166 4.3618 4.0125 4.2611 3.8826 2.7521 1.5678 2.3694 1.8789 3.1837 2.0289 2.4497 1.8338 2.5242 3.8682 1.4732 1.8594 1.8457 1.8856 1.3813 1.1980 1.4870 1.7076 1.1461 1.3017 2.3079 2.9953 1.3791 1.3795 2.6057 2.1971 2.4160 2.8998 1.4620 2.4095 1.3651 1.3635 1.2417 1.5701 2.5438 2.5621 2.0483 1.4652 1.5218 2.2153 1.8141 1.6403 1.3439 1.3854 3.3269 1.5219 3.2822 1.2010 1.2026 1.4251 2.0968 1.2056 1.2078 1.9503 1.0471 1.0830 1.0432 1.0430 1.4899 1.4508 1.0495 1.0491 1.0513 1.0898 1.0640 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Gaussian 16 8-Dec-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C21H25N)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=readoutput=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 0 266.23139999999984 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oldchk=/home/apulgar/almacen/pesticidas/G2-G4/terbinafine/gaussian/gas/CONF40/o #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 terbinafine CONF40 gas Redundant internal coordinates found in file. 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.23139999999984 AuxInfo=1/0/N:2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;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/rA:47nN0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2286,-2.0725,-.7619;1.4547,-1.5652,.598;2.6416,-.6332,.7033;2.6312,.6489,.0656;3.7726,1.504,.205;-5.3517,.7553,.327;-.0629,-2.7589,-.8706;3.7474,-1.0127,1.433;1.5271,1.1199,-.6951;2.3294,-2.9095,-1.2242;4.8876,1.0617,.9645;4.8749,-.1704,1.5673;3.7624,2.7811,-.4156;-6.0866,.557,1.6721;-6.3267,.4825,-.8421;-4.8233,2.2055,.2326;-1.2152,-1.8,-.8135;1.5475,2.365,-1.2784;2.6755,3.2058,-1.1405;-4.2214,-.1786,.245;-2.1895,-1.8406,.1069;-3.2843,-.9377,.1657;1.5929,-2.4016,1.308;.5486,-1.0391,.9107;-.0788,-3.2665,-1.8416;-.1788,-3.5441,-.0991;3.7543,-1.9845,1.916;.6687,.4775,-.8308;2.1549,-3.2067,-2.2607;2.4543,-3.8248,-.6149;3.2634,-2.3475,-1.1848;5.7478,1.7159,1.0623;5.7268,-.5055,2.1483;4.6321,3.4205,-.3041;-6.4682,-.4629,1.7604;-6.931,1.2494,1.7415;-5.4155,.7454,2.5134;-7.172,1.1756,-.7912;-5.8272,.6164,-1.8045;-6.7131,-.5383,-.7964;-5.658,2.9107,.2917;-4.1299,2.4209,1.0488;-4.2998,2.3677,-.7125;-1.231,-1.0286,-1.5788;.693,2.7048,-1.8532;2.6796,4.1839,-1.6084;-2.156,-2.611,.8763; 0.4204767 0.1207036 0.1037487 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= 634 RedAO= T EigKep= 1.40D-06 NBF= 634 NBsUse= 628 1.00D-06 EigRej= 9.19D-07 NBFU= 628 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= 643 643 643 643 643 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -870.243105797231 -870.243105797 1 8.661292691901e+02 -5.264515448284e+03 1.904797071700e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245848878 LenY= 4245417886 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. PT851.200S Thu Dec 8 22:00:09 2022 -14.31157 -10.21082 -10.20418 -10.19853 -10.19447 -10.18641 -10.18478 -10.18426 -10.18386 -10.18339 -10.17646 -10.17584 -10.17550 -10.17506 -10.17484 -10.17366 -10.17112 -10.16649 -10.16611 -10.16586 -10.16579 -10.16393 -0.93211 -0.87681 -0.83756 -0.82632 -0.81140 -0.78549 -0.74657 -0.74344 -0.73391 -0.70181 -0.69451 -0.69376 -0.69360 -0.63177 -0.62063 -0.61600 -0.59870 -0.57792 -0.57069 -0.51827 -0.51448 -0.50994 -0.49854 -0.48338 -0.47565 -0.47093 -0.46253 -0.45108 -0.44740 -0.44679 -0.43388 -0.42588 -0.41815 -0.40598 -0.40212 -0.40013 -0.39945 -0.39389 -0.38949 -0.37654 -0.37352 -0.37179 -0.37085 -0.36721 -0.36003 -0.34981 -0.34749 -0.34015 -0.33192 -0.32955 -0.32357 -0.28449 -0.26521 -0.24934 -0.23625 -0.22699 -0.21813 -0.04898 -0.03252 -0.02017 -0.00245 0.00372 0.00908 0.01286 0.01383 0.01797 0.02287 0.02644 0.02994 0.03292 0.03752 0.04004 0.04458 0.04657 0.05074 0.05444 0.05535 0.05855 0.05908 0.06132 0.06703 0.06902 0.07175 0.07334 0.07627 0.07875 0.08266 0.08499 0.08785 0.09360 0.09549 0.09716 0.10343 0.10486 0.11018 0.11201 0.11471 0.11889 0.12214 0.12245 0.12411 0.13076 0.13691 0.14148 0.14290 0.14419 0.14962 0.15173 0.15258 0.15836 0.16169 0.16297 0.16661 0.16845 0.16948 0.17429 0.17564 0.17706 0.17991 0.18450 0.18496 0.18736 0.19045 0.19118 0.19417 0.20132 0.20160 0.20401 0.20643 0.20971 0.21169 0.21487 0.21708 0.21836 0.22222 0.22498 0.23036 0.23263 0.23432 0.23642 0.23835 0.23895 0.24134 0.24220 0.24555 0.24902 0.24958 0.25110 0.25417 0.25483 0.25614 0.25936 0.26295 0.26363 0.26848 0.27093 0.27322 0.27629 0.27912 0.28044 0.28210 0.28964 0.29362 0.30045 0.30109 0.30338 0.30481 0.30636 0.30869 0.30951 0.31525 0.31606 0.32311 0.33134 0.33593 0.33984 0.34568 0.35113 0.35893 0.36207 0.36753 0.37507 0.38408 0.38793 0.39406 0.40253 0.41032 0.42112 0.42682 0.43269 0.44119 0.45082 0.45343 0.46526 0.47076 0.47496 0.47877 0.48893 0.49353 0.49753 0.51171 0.51847 0.52330 0.53250 0.53575 0.53675 0.54114 0.54298 0.54986 0.55211 0.55917 0.56414 0.56819 0.57174 0.57501 0.57685 0.58742 0.59324 0.59752 0.59820 0.61064 0.61454 0.61697 0.62901 0.63166 0.63714 0.63829 0.64203 0.64618 0.65191 0.65225 0.65873 0.66075 0.66231 0.66624 0.67325 0.67686 0.68182 0.68759 0.69439 0.69937 0.70381 0.70530 0.70834 0.70957 0.71514 0.71836 0.72288 0.72346 0.72648 0.72984 0.73475 0.73706 0.74139 0.74725 0.75222 0.75638 0.75897 0.76624 0.76996 0.77160 0.78034 0.78875 0.79609 0.80083 0.80610 0.80935 0.81352 0.81699 0.82788 0.83470 0.83925 0.84503 0.86051 0.86568 0.86686 0.88236 0.89154 0.89493 0.90355 0.91536 0.92177 0.93128 0.94068 0.94622 0.94820 0.96250 0.96722 0.97358 0.97850 0.98271 0.99564 1.00129 1.01301 1.01624 1.02557 1.03607 1.04040 1.04747 1.05984 1.06376 1.08329 1.09597 1.10227 1.10295 1.11384 1.12156 1.13022 1.13574 1.14791 1.14996 1.15882 1.16063 1.17928 1.18723 1.20916 1.22467 1.23785 1.24913 1.25562 1.26523 1.28953 1.31009 1.33483 1.35263 1.35471 1.37467 1.38525 1.39066 1.42151 1.43110 1.44295 1.44535 1.44688 1.45156 1.45519 1.45607 1.47670 1.47960 1.48910 1.49311 1.50112 1.50656 1.50765 1.51968 1.52092 1.52617 1.53494 1.55127 1.55417 1.55481 1.56162 1.56949 1.57417 1.57863 1.58173 1.58593 1.58985 1.60037 1.60620 1.60868 1.61452 1.62378 1.63360 1.63521 1.64436 1.64833 1.65805 1.66132 1.67039 1.67847 1.68271 1.69265 1.70168 1.70516 1.71768 1.72521 1.73151 1.73376 1.74270 1.74436 1.74842 1.75159 1.75345 1.76797 1.76911 1.78544 1.78569 1.78950 1.81187 1.81755 1.81833 1.83091 1.84449 1.85625 1.87703 1.88448 1.89215 1.89924 1.90424 1.91511 1.91920 1.92221 1.92916 1.93277 1.93527 1.93926 1.94458 1.95450 1.97279 1.97514 1.97803 1.97836 1.99323 1.99649 2.01221 2.02712 2.03898 2.05834 2.07362 2.07584 2.09558 2.10810 2.10981 2.11559 2.12318 2.13459 2.13988 2.14489 2.16102 2.17910 2.18766 2.19264 2.19714 2.20160 2.21113 2.21435 2.23322 2.25531 2.26988 2.28326 2.28857 2.30237 2.31762 2.34903 2.37532 2.39218 2.39622 2.40143 2.40824 2.41242 2.41931 2.44198 2.44934 2.45399 2.46085 2.47326 2.47783 2.47905 2.48585 2.50110 2.51810 2.52627 2.53580 2.53704 2.53942 2.54536 2.54853 2.55649 2.56570 2.57227 2.58563 2.59207 2.60600 2.61966 2.63992 2.65312 2.65436 2.65625 2.66429 2.67123 2.68932 2.69598 2.70251 2.70492 2.70938 2.71585 2.71894 2.72368 2.73292 2.73520 2.74865 2.74937 2.75338 2.75802 2.77118 2.77682 2.78328 2.79757 2.80060 2.82021 2.83091 2.84006 2.84504 2.85589 2.86192 2.86670 2.87811 2.88738 2.89167 2.89881 2.90756 2.92614 2.93593 2.94042 2.95418 2.96842 2.98125 2.98426 2.99813 3.01191 3.01767 3.03278 3.05593 3.05706 3.08385 3.09136 3.11038 3.12735 3.14839 3.16027 3.18241 3.19210 3.20151 3.22069 3.22792 3.26820 3.28250 3.31414 3.36329 3.39412 3.40397 3.41125 3.47240 3.49118 3.52359 3.54999 3.57372 3.57932 3.60004 3.60299 3.63887 3.64788 3.69273 3.73178 3.76158 3.77627 3.78958 3.79081 3.80344 3.80474 3.82542 3.82578 3.83388 3.83850 3.85645 3.87809 3.97573 4.04131 4.05001 4.06767 4.12896 4.18878 4.23805 4.28308 4.28406 4.28748 4.35046 4.41184 4.46061 4.83646 4.84855 4.87508 4.88783 23.51102 23.55159 23.78611 23.81162 23.83439 23.89628 23.91563 23.92642 23.95227 23.96095 23.96227 23.97560 23.98544 24.00846 24.01061 24.12360 24.13311 24.19273 24.20329 24.22959 25.14303 35.55172 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 N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H 0.215685 -0.639487 0.541414 0.278802 0.123150 0.705334 -0.485118 -0.322978 -0.099283 -0.368413 -0.212632 -0.356116 0.021680 -0.547599 -0.544570 -0.541809 -0.058382 -0.356939 -0.361040 -0.144416 -0.531148 0.271359 0.114769 0.186202 0.150888 0.116199 0.112684 0.145296 0.133825 0.117205 0.169988 0.116210 0.122969 0.115768 0.146673 0.139279 0.146561 0.136909 0.144450 0.146752 0.137794 0.147384 0.145033 0.132874 0.122820 0.123308 0.140664 -0.00000 -0.5345 -0.3109 0.0533 0.6207 -124.0177 -126.9433 -135.6796 -4.0949 2.2266 -3.0429 4.8625 1.9369 -6.7994 -4.0949 2.2266 -3.0429 -20.2693 0.0803 -7.1410 14.7754 37.1525 28.7490 -5.5234 -8.7037 -11.6989 -3.8517 -10660.2082 -2806.9435 -948.3979 -65.4224 103.9793 30.2498 -41.7169 1.8707 10.2684 -2260.3164 -2062.8405 -606.5117 -14.3339 -28.7659 -40.8288 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS16 APULGAR 2022-12-08T00:00:00.000 0 Wavefunction terbinafine CONF40 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-870.2431058 RMSD=8.266e-09 Dipole=0.1043893,-0.2088925,-0.0713769 Quadrupole=5.9283684,-1.3085951,-4.6197733,-0.3487869,2.2377372,1.8019397 PG=C01 [X(C21H25N1)] 0 -2.0892989735 -1.2328201312 0.5722157561 0 -2.0383273733 -0.4049522748 -0.6402441697 0 -2.4995852544 1.0183929525 -0.4171955715 0 -1.7487529517 1.9160658968 0.4080052975 0 -2.2167236988 3.2596320531 0.578771014 0 4.9007957055 -2.2729539538 -1.0214694397 0 -1.4035196675 -2.5142338163 0.3760926747 0 -3.6520369183 1.4677295745 -1.0247828779 0 -0.5451840804 1.5352134478 1.0607384356 0 -3.4533728035 -1.4147025373 1.0541236988 0 -3.4131544353 3.6693957616 -0.0665531951 0 -4.1155819775 2.7922217848 -0.853229901 0 -1.4693926846 4.1570266969 1.3864821163 0 5.3502299628 -2.5425918493 -2.4754325673 0 5.593901607 -3.2755652619 -0.0696264702 0 5.2818016438 -0.8293276136 -0.6192427119 0 0.0856637881 -2.3487799672 0.3012828244 0 0.1575648927 2.4312775246 1.8315433906 0 -0.307380149 3.755686207 1.9993619067 0 3.444699902 -2.4355054715 -0.9217278544 0 0.8362995875 -2.7119290042 -0.7487984061 0 2.246425416 -2.560291346 -0.8255022466 0 -2.6469635186 -0.8559199156 -1.4458878749 0 -1.0045985572 -0.4021317093 -0.9967298481 0 -1.6419019274 -3.1444051226 1.2402763036 0 -1.7754740619 -3.0482526011 -0.5193002951 0 -4.2203558795 0.7866484976 -1.6500285808 0 -0.1917835137 0.518654706 0.9625696433 0 -3.4402439715 -1.9741535356 1.9921512739 0 -4.091823403 -1.9585313568 0.3322191593 0 -3.9111545894 -0.4431159313 1.2447264767 0 -3.7601003917 4.6883272359 0.0707184446 0 -5.0281161148 3.1077274323 -1.34649013 0 -1.8330539152 5.1720901467 1.5094858903 0 5.0897094157 -3.5586477097 -2.7811792427 0 6.4347734974 -2.4237302012 -2.558686572 0 4.8721894746 -1.8440790779 -3.1662238318 0 6.6802056247 -3.1606547844 -0.1349223297 0 5.2895364112 -3.1033608964 0.9654017147 0 5.338379481 -4.3041489601 -0.3347049698 0 6.3658183873 -0.6970016511 -0.6890253277 0 4.801378369 -0.1020851221 -1.2778305189 0 4.9729580017 -0.6173774494 0.4070641407 0 0.5584448452 -1.8961742909 1.1687454212 0 1.0746236727 2.1195067789 2.3191428787 0 0.2548462578 4.4510843371 2.6125760363 0 0.3492438386 -3.1531962226 -1.6174152774 Gaussian 16 8-Dec-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C21H25N)] 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 0 266.23139999999984 AuxInfo=1/0/N:2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;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/rA:47nN0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0893,-1.2328,.5722;-2.0383,-.405,-.6402;-2.4996,1.0184,-.4172;-1.7488,1.9161,.408;-2.2167,3.2596,.5788;4.9008,-2.273,-1.0215;-1.4035,-2.5142,.3761;-3.652,1.4677,-1.0248;-.5452,1.5352,1.0607;-3.4534,-1.4147,1.0541;-3.4132,3.6694,-.0666;-4.1156,2.7922,-.8532;-1.4694,4.157,1.3865;5.3502,-2.5426,-2.4754;5.5939,-3.2756,-.0696;5.2818,-.8293,-.6192;.0857,-2.3488,.3013;.1576,2.4313,1.8315;-.3074,3.7557,1.9994;3.4447,-2.4355,-.9217;.8363,-2.7119,-.7488;2.2464,-2.5603,-.8255;-2.647,-.8559,-1.4459;-1.0046,-.4021,-.9967;-1.6419,-3.1444,1.2403;-1.7755,-3.0483,-.5193;-4.2204,.7866,-1.65;-.1918,.5187,.9626;-3.4402,-1.9742,1.9922;-4.0918,-1.9585,.3322;-3.9112,-.4431,1.2447;-3.7601,4.6883,.0707;-5.0281,3.1077,-1.3465;-1.8331,5.1721,1.5095;5.0897,-3.5586,-2.7812;6.4348,-2.4237,-2.5587;4.8722,-1.8441,-3.1662;6.6802,-3.1607,-.1349;5.2895,-3.1034,.9654;5.3384,-4.3041,-.3347;6.3658,-.697,-.689;4.8014,-.1021,-1.2778;4.973,-.6174,.4071;.5584,-1.8962,1.1687;1.0746,2.1195,2.3191;.2548,4.4511,2.6126;.3492,-3.1532,-1.6174; oldchk=/home/apulgar/almacen/pesticidas/G2-G4/terbinafine/gaussian/gas/CONF40/o #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 terbinafine CONF40 gas Redundant internal coordinates found in file. 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AuxInfo=1/0/N:2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;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/rA:47nN0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2286,-2.0725,-.7619;1.4547,-1.5652,.598;2.6416,-.6332,.7033;2.6312,.6489,.0656;3.7726,1.504,.205;-5.3517,.7553,.327;-.0629,-2.7589,-.8706;3.7474,-1.0127,1.433;1.5271,1.1199,-.6951;2.3294,-2.9095,-1.2242;4.8876,1.0617,.9645;4.8749,-.1704,1.5673;3.7624,2.7811,-.4156;-6.0866,.557,1.6721;-6.3267,.4825,-.8421;-4.8233,2.2055,.2326;-1.2152,-1.8,-.8135;1.5475,2.365,-1.2784;2.6755,3.2058,-1.1405;-4.2214,-.1786,.245;-2.1895,-1.8406,.1069;-3.2843,-.9377,.1657;1.5929,-2.4016,1.308;.5486,-1.0391,.9107;-.0788,-3.2665,-1.8416;-.1788,-3.5441,-.0991;3.7543,-1.9845,1.916;.6687,.4775,-.8308;2.1549,-3.2067,-2.2607;2.4543,-3.8248,-.6149;3.2634,-2.3475,-1.1848;5.7478,1.7159,1.0623;5.7268,-.5055,2.1483;4.6321,3.4205,-.3041;-6.4682,-.4629,1.7604;-6.931,1.2494,1.7415;-5.4155,.7454,2.5134;-7.172,1.1756,-.7912;-5.8272,.6164,-1.8045;-6.7131,-.5383,-.7964;-5.658,2.9107,.2917;-4.1299,2.4209,1.0488;-4.2998,2.3677,-.7125;-1.231,-1.0286,-1.5788;.693,2.7048,-1.8532;2.6796,4.1839,-1.6084;-2.156,-2.611,.8763; 0.4204767 0.1207036 0.1037487 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= 634 RedAO= T EigKep= 1.40D-06 NBF= 634 NBsUse= 628 1.00D-06 EigRej= 9.19D-07 NBFU= 628 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= 643 643 643 643 643 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -870.243105797231 -870.243105797 1 8.661292691902e+02 -5.264515448284e+03 1.904797071700e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245848878 LenY= 4245417886 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 4.0250 308.03 0.0304 0.000 78 80 0.48037 79 80 0.50925 -870.095188060 2 Singlet-A 4.2641 290.76 0.1011 0.000 76 82 -0.12286 78 80 0.49637 79 80 -0.46640 3 Singlet-A 4.3762 283.32 0.0073 0.000 78 81 0.48876 79 81 0.49549 4 Singlet-A 4.4034 281.57 0.0041 0.000 76 80 -0.47154 78 80 0.11185 78 82 -0.13413 79 82 0.47675 5 Singlet-A 4.6339 267.56 0.0041 0.000 77 80 0.53398 78 81 -0.33550 79 81 0.31322 6 Singlet-A 4.6606 266.02 0.0227 0.000 77 80 0.45485 78 81 0.37419 79 81 -0.37254 7 Singlet-A 4.9126 252.38 0.0239 0.000 78 82 0.63723 79 82 0.27375 8 Singlet-A 5.0290 246.54 0.0008 0.000 75 80 0.27393 75 81 0.64312 9 Singlet-A 5.2066 238.13 0.4182 0.000 77 81 0.63997 79 83 -0.12506 10 Singlet-A 5.3193 233.08 0.0321 0.000 77 81 0.14041 79 83 0.53349 79 84 0.37907 79 85 0.16549 PT41755.800S Thu Dec 8 22:29:13 2022 -14.31157 -10.21082 -10.20418 -10.19853 -10.19447 -10.18641 -10.18478 -10.18426 -10.18386 -10.18339 -10.17646 -10.17584 -10.17550 -10.17506 -10.17484 -10.17366 -10.17112 -10.16649 -10.16611 -10.16586 -10.16579 -10.16393 -0.93211 -0.87681 -0.83756 -0.82632 -0.81140 -0.78549 -0.74657 -0.74344 -0.73391 -0.70181 -0.69451 -0.69376 -0.69360 -0.63177 -0.62063 -0.61600 -0.59870 -0.57792 -0.57069 -0.51827 -0.51448 -0.50994 -0.49854 -0.48338 -0.47565 -0.47093 -0.46253 -0.45108 -0.44740 -0.44679 -0.43388 -0.42588 -0.41815 -0.40598 -0.40212 -0.40013 -0.39945 -0.39389 -0.38949 -0.37654 -0.37352 -0.37179 -0.37085 -0.36721 -0.36003 -0.34981 -0.34749 -0.34015 -0.33192 -0.32955 -0.32357 -0.28449 -0.26521 -0.24934 -0.23625 -0.22699 -0.21813 -0.04898 -0.03252 -0.02017 -0.00245 0.00372 0.00908 0.01286 0.01383 0.01797 0.02287 0.02644 0.02994 0.03292 0.03752 0.04004 0.04458 0.04657 0.05074 0.05444 0.05535 0.05855 0.05908 0.06132 0.06703 0.06902 0.07175 0.07334 0.07627 0.07875 0.08266 0.08499 0.08785 0.09360 0.09549 0.09716 0.10343 0.10486 0.11018 0.11201 0.11471 0.11889 0.12214 0.12245 0.12411 0.13076 0.13691 0.14148 0.14290 0.14419 0.14962 0.15173 0.15258 0.15836 0.16169 0.16297 0.16661 0.16845 0.16948 0.17429 0.17564 0.17706 0.17991 0.18450 0.18496 0.18736 0.19045 0.19118 0.19417 0.20132 0.20160 0.20401 0.20643 0.20971 0.21169 0.21487 0.21708 0.21836 0.22222 0.22498 0.23036 0.23263 0.23432 0.23642 0.23835 0.23895 0.24134 0.24220 0.24555 0.24902 0.24958 0.25110 0.25417 0.25483 0.25614 0.25936 0.26295 0.26363 0.26848 0.27093 0.27322 0.27629 0.27912 0.28044 0.28210 0.28964 0.29362 0.30045 0.30109 0.30338 0.30481 0.30636 0.30869 0.30951 0.31525 0.31606 0.32311 0.33134 0.33593 0.33984 0.34568 0.35113 0.35893 0.36207 0.36753 0.37507 0.38408 0.38793 0.39406 0.40253 0.41032 0.42112 0.42682 0.43269 0.44119 0.45082 0.45343 0.46526 0.47076 0.47496 0.47877 0.48893 0.49353 0.49753 0.51171 0.51847 0.52330 0.53250 0.53575 0.53675 0.54114 0.54298 0.54986 0.55211 0.55917 0.56414 0.56819 0.57174 0.57501 0.57685 0.58742 0.59324 0.59752 0.59820 0.61064 0.61454 0.61697 0.62901 0.63166 0.63714 0.63829 0.64203 0.64618 0.65191 0.65225 0.65873 0.66075 0.66231 0.66624 0.67325 0.67686 0.68182 0.68759 0.69439 0.69937 0.70381 0.70530 0.70834 0.70957 0.71514 0.71836 0.72288 0.72346 0.72648 0.72984 0.73475 0.73706 0.74139 0.74725 0.75222 0.75638 0.75897 0.76624 0.76996 0.77160 0.78034 0.78875 0.79609 0.80083 0.80610 0.80935 0.81352 0.81699 0.82788 0.83470 0.83925 0.84503 0.86051 0.86568 0.86686 0.88236 0.89154 0.89493 0.90355 0.91536 0.92177 0.93128 0.94068 0.94622 0.94820 0.96250 0.96722 0.97358 0.97850 0.98271 0.99564 1.00129 1.01301 1.01624 1.02557 1.03607 1.04040 1.04747 1.05984 1.06376 1.08329 1.09597 1.10227 1.10295 1.11384 1.12156 1.13022 1.13574 1.14791 1.14996 1.15882 1.16063 1.17928 1.18723 1.20916 1.22467 1.23785 1.24913 1.25562 1.26523 1.28953 1.31009 1.33483 1.35263 1.35471 1.37467 1.38525 1.39066 1.42151 1.43110 1.44295 1.44535 1.44688 1.45156 1.45519 1.45607 1.47670 1.47960 1.48910 1.49311 1.50112 1.50656 1.50765 1.51968 1.52092 1.52617 1.53494 1.55127 1.55417 1.55481 1.56162 1.56949 1.57417 1.57863 1.58173 1.58593 1.58985 1.60037 1.60620 1.60868 1.61452 1.62378 1.63360 1.63521 1.64436 1.64833 1.65805 1.66132 1.67039 1.67847 1.68271 1.69265 1.70168 1.70516 1.71768 1.72521 1.73151 1.73376 1.74270 1.74436 1.74842 1.75159 1.75345 1.76797 1.76911 1.78544 1.78569 1.78950 1.81187 1.81755 1.81833 1.83091 1.84449 1.85625 1.87703 1.88448 1.89215 1.89924 1.90424 1.91511 1.91920 1.92221 1.92916 1.93277 1.93527 1.93926 1.94458 1.95450 1.97279 1.97514 1.97803 1.97836 1.99323 1.99649 2.01221 2.02712 2.03898 2.05834 2.07362 2.07584 2.09558 2.10810 2.10981 2.11559 2.12318 2.13459 2.13988 2.14489 2.16102 2.17910 2.18766 2.19264 2.19714 2.20160 2.21113 2.21435 2.23322 2.25531 2.26988 2.28326 2.28857 2.30237 2.31762 2.34903 2.37532 2.39218 2.39622 2.40143 2.40824 2.41242 2.41931 2.44198 2.44934 2.45399 2.46085 2.47326 2.47783 2.47905 2.48585 2.50110 2.51810 2.52627 2.53580 2.53704 2.53942 2.54536 2.54853 2.55649 2.56570 2.57227 2.58563 2.59207 2.60600 2.61966 2.63992 2.65312 2.65436 2.65625 2.66429 2.67123 2.68932 2.69598 2.70251 2.70492 2.70938 2.71585 2.71894 2.72368 2.73292 2.73520 2.74865 2.74937 2.75338 2.75802 2.77118 2.77682 2.78328 2.79757 2.80060 2.82021 2.83091 2.84006 2.84504 2.85589 2.86192 2.86670 2.87811 2.88738 2.89167 2.89881 2.90756 2.92614 2.93593 2.94042 2.95418 2.96842 2.98125 2.98426 2.99813 3.01191 3.01767 3.03278 3.05593 3.05706 3.08385 3.09136 3.11038 3.12735 3.14839 3.16027 3.18241 3.19210 3.20151 3.22069 3.22792 3.26820 3.28250 3.31414 3.36329 3.39412 3.40397 3.41125 3.47240 3.49118 3.52359 3.54999 3.57372 3.57932 3.60004 3.60299 3.63887 3.64788 3.69273 3.73178 3.76158 3.77627 3.78958 3.79081 3.80344 3.80474 3.82542 3.82578 3.83388 3.83850 3.85645 3.87809 3.97573 4.04131 4.05001 4.06767 4.12896 4.18878 4.23805 4.28308 4.28406 4.28748 4.35046 4.41184 4.46061 4.83646 4.84855 4.87508 4.88783 23.51102 23.55159 23.78611 23.81162 23.83439 23.89628 23.91563 23.92642 23.95227 23.96095 23.96227 23.97560 23.98544 24.00846 24.01061 24.12360 24.13311 24.19273 24.20329 24.22959 25.14303 35.55172 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 N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H 0.215685 -0.639487 0.541414 0.278802 0.123150 0.705334 -0.485118 -0.322978 -0.099283 -0.368413 -0.212632 -0.356116 0.021680 -0.547599 -0.544570 -0.541809 -0.058382 -0.356939 -0.361040 -0.144416 -0.531148 0.271359 0.114769 0.186202 0.150888 0.116199 0.112684 0.145296 0.133825 0.117205 0.169988 0.116210 0.122969 0.115768 0.146673 0.139279 0.146561 0.136909 0.144450 0.146752 0.137794 0.147384 0.145033 0.132874 0.122820 0.123308 0.140664 -0.00000 -0.5345 -0.3109 0.0533 0.6207 -124.0177 -126.9433 -135.6796 -4.0949 2.2266 -3.0429 4.8625 1.9369 -6.7994 -4.0949 2.2266 -3.0429 -20.2693 0.0803 -7.1410 14.7754 37.1525 28.7490 -5.5234 -8.7037 -11.6989 -3.8517 -10660.2082 -2806.9435 -948.3979 -65.4224 103.9793 30.2498 -41.7169 1.8707 10.2684 -2260.3164 -2062.8405 -606.5117 -14.3339 -28.7659 -40.8288 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS16 APULGAR 2022-12-08T00:00:00.000 0 Electronic spectrum terbinafine CONF40 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-870.2431058 RMSD=8.115e-09 PG=C01[X(C21H25N1)] 0 -2.0892989735 -1.2328201312 0.5722157561 0 -2.0383273733 -0.4049522748 -0.6402441697 0 -2.4995852544 1.0183929525 -0.4171955715 0 -1.7487529517 1.9160658968 0.4080052975 0 -2.2167236988 3.2596320531 0.578771014 0 4.9007957055 -2.2729539538 -1.0214694397 0 -1.4035196675 -2.5142338163 0.3760926747 0 -3.6520369183 1.4677295745 -1.0247828779 0 -0.5451840804 1.5352134478 1.0607384356 0 -3.4533728035 -1.4147025373 1.0541236988 0 -3.4131544353 3.6693957616 -0.0665531951 0 -4.1155819775 2.7922217848 -0.853229901 0 -1.4693926846 4.1570266969 1.3864821163 0 5.3502299628 -2.5425918493 -2.4754325673 0 5.593901607 -3.2755652619 -0.0696264702 0 5.2818016438 -0.8293276136 -0.6192427119 0 0.0856637881 -2.3487799672 0.3012828244 0 0.1575648927 2.4312775246 1.8315433906 0 -0.307380149 3.755686207 1.9993619067 0 3.444699902 -2.4355054715 -0.9217278544 0 0.8362995875 -2.7119290042 -0.7487984061 0 2.246425416 -2.560291346 -0.8255022466 0 -2.6469635186 -0.8559199156 -1.4458878749 0 -1.0045985572 -0.4021317093 -0.9967298481 0 -1.6419019274 -3.1444051226 1.2402763036 0 -1.7754740619 -3.0482526011 -0.5193002951 0 -4.2203558795 0.7866484976 -1.6500285808 0 -0.1917835137 0.518654706 0.9625696433 0 -3.4402439715 -1.9741535356 1.9921512739 0 -4.091823403 -1.9585313568 0.3322191593 0 -3.9111545894 -0.4431159313 1.2447264767 0 -3.7601003917 4.6883272359 0.0707184446 0 -5.0281161148 3.1077274323 -1.34649013 0 -1.8330539152 5.1720901467 1.5094858903 0 5.0897094157 -3.5586477097 -2.7811792427 0 6.4347734974 -2.4237302012 -2.558686572 0 4.8721894746 -1.8440790779 -3.1662238318 0 6.6802056247 -3.1606547844 -0.1349223297 0 5.2895364112 -3.1033608964 0.9654017147 0 5.338379481 -4.3041489601 -0.3347049698 0 6.3658183873 -0.6970016511 -0.6890253277 0 4.801378369 -0.1020851221 -1.2778305189 0 4.9729580017 -0.6173774494 0.4070641407 0 0.5584448452 -1.8961742909 1.1687454212 0 1.0746236727 2.1195067789 2.3191428787 0 0.2548462578 4.4510843371 2.6125760363 0 0.3492438386 -3.1531962226 -1.6174152774 Gaussian 16 8-Dec-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C21H25N)] 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 0 266.23139999999984 AuxInfo=1/0/N:2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;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/rA:47nN0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0893,-1.2328,.5722;-2.0383,-.405,-.6402;-2.4996,1.0184,-.4172;-1.7488,1.9161,.408;-2.2167,3.2596,.5788;4.9008,-2.273,-1.0215;-1.4035,-2.5142,.3761;-3.652,1.4677,-1.0248;-.5452,1.5352,1.0607;-3.4534,-1.4147,1.0541;-3.4132,3.6694,-.0666;-4.1156,2.7922,-.8532;-1.4694,4.157,1.3865;5.3502,-2.5426,-2.4754;5.5939,-3.2756,-.0696;5.2818,-.8293,-.6192;.0857,-2.3488,.3013;.1576,2.4313,1.8315;-.3074,3.7557,1.9994;3.4447,-2.4355,-.9217;.8363,-2.7119,-.7488;2.2464,-2.5603,-.8255;-2.647,-.8559,-1.4459;-1.0046,-.4021,-.9967;-1.6419,-3.1444,1.2403;-1.7755,-3.0483,-.5193;-4.2204,.7866,-1.65;-.1918,.5187,.9626;-3.4402,-1.9742,1.9922;-4.0918,-1.9585,.3322;-3.9112,-.4431,1.2447;-3.7601,4.6883,.0707;-5.0281,3.1077,-1.3465;-1.8331,5.1721,1.5095;5.0897,-3.5586,-2.7812;6.4348,-2.4237,-2.5587;4.8722,-1.8441,-3.1662;6.6802,-3.1607,-.1349;5.2895,-3.1034,.9654;5.3384,-4.3041,-.3347;6.3658,-.697,-.689;4.8014,-.1021,-1.2778;4.973,-.6174,.4071;.5584,-1.8962,1.1687;1.0746,2.1195,2.3191;.2548,4.4511,2.6126;.3492,-3.1532,-1.6174; oldchk=/home/apulgar/almacen/pesticidas/G2-G4/terbinafine/gaussian/gas/CONF40/o #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 terbinafine CONF40 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1215 A 1083 A 1083 1551 1215 79 79 1623.3896772631 47 47 47 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 -0.0436756663 0.000000 1.469021 0.000000 2.493036 1.512753 0.000000 3.171501 2.563163 1.431965 0.000000 4.494264 3.866135 2.468828 1.432944 0.000000 7.244524 7.196262 8.121807 7.987977 9.155837 0.000000 1.466553 2.425900 3.782872 4.443845 5.834373 6.461872 0.000000 3.505071 2.501773 1.378118 2.424124 2.800433 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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 0 266.23139999999984 AuxInfo=1/0/N:2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;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/rA:47nN0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2286,-2.0725,-.7619;1.4547,-1.5652,.598;2.6416,-.6332,.7033;2.6312,.6489,.0656;3.7726,1.504,.205;-5.3517,.7553,.327;-.0629,-2.7589,-.8706;3.7474,-1.0127,1.433;1.5271,1.1199,-.6951;2.3294,-2.9095,-1.2242;4.8876,1.0617,.9645;4.8749,-.1704,1.5673;3.7624,2.7811,-.4156;-6.0866,.557,1.6721;-6.3267,.4825,-.8421;-4.8233,2.2055,.2326;-1.2152,-1.8,-.8135;1.5475,2.365,-1.2784;2.6755,3.2058,-1.1405;-4.2214,-.1786,.245;-2.1895,-1.8406,.1069;-3.2843,-.9377,.1657;1.5929,-2.4016,1.308;.5486,-1.0391,.9107;-.0788,-3.2665,-1.8416;-.1788,-3.5441,-.0991;3.7543,-1.9845,1.916;.6687,.4775,-.8308;2.1549,-3.2067,-2.2607;2.4543,-3.8248,-.6149;3.2634,-2.3475,-1.1848;5.7478,1.7159,1.0623;5.7268,-.5055,2.1483;4.6321,3.4205,-.3041;-6.4682,-.4629,1.7604;-6.931,1.2494,1.7415;-5.4155,.7454,2.5134;-7.172,1.1756,-.7912;-5.8272,.6164,-1.8045;-6.7131,-.5383,-.7964;-5.658,2.9107,.2917;-4.1299,2.4209,1.0488;-4.2998,2.3677,-.7125;-1.231,-1.0286,-1.5788;.693,2.7048,-1.8532;2.6796,4.1839,-1.6084;-2.156,-2.611,.8763; 0.4204767 0.1207036 0.1037487 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= 1083 RedAO= T EigKep= 1.01D-06 NBF= 1083 NBsUse= 1076 1.00D-06 EigRej= 8.92D-07 NBFU= 1076 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= 1175 1175 1175 1175 1175 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -870.249791412180 -870.275733702089 -0.025942289910 -870.302090992258 -0.026357290168 -870.302171002194 -0.000080009937 -870.302178622600 -0.000007620405 -870.302182700740 -0.000004078141 -870.302182805889 -0.000000105149 -870.302182835458 -0.000000029569 -870.302182838702 -0.000000003244 -870.302182838987 -0.000000000286 -870.302182838978 0.000000000009 -870.302182839 11 8.658659655605e+02 -5.264495026953e+03 1.904980876956e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4243739790 LenY= 4242262350 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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4.55432 4.56604 4.57631 4.58086 4.58487 4.58687 4.59009 4.59225 4.59870 4.60969 4.61538 4.63515 4.63724 4.65700 4.66721 4.67265 4.69620 4.70177 4.70354 4.71743 4.72742 4.73332 4.74956 4.75905 4.76193 4.77666 4.79216 4.79799 4.80257 4.81500 4.82972 4.83543 4.85110 4.87910 4.92955 4.95560 4.96916 4.98501 4.98582 5.00543 5.02323 5.04262 5.04855 5.06588 5.07614 5.10985 5.15896 5.24090 5.28588 5.33900 5.34408 5.39714 5.44974 5.44989 5.46695 5.50230 5.52804 5.64149 5.65448 5.78191 5.78237 5.79365 5.79565 5.80282 5.81783 5.83576 5.84671 5.86912 5.87391 5.87696 5.88078 5.90363 5.91410 5.92529 5.94021 5.95312 5.96134 6.01153 6.01748 6.05400 6.12162 6.16126 6.20252 6.23530 6.44784 6.56680 6.61240 7.05216 7.06645 7.08848 7.10709 7.13323 7.15134 7.15360 7.15889 7.17422 7.19798 7.21097 7.21697 7.22262 7.24812 7.25475 7.25558 7.26158 7.28796 7.28984 7.29245 7.30686 7.31098 7.31397 7.31502 7.31836 7.33540 7.34318 7.35973 7.38873 7.40402 7.41869 7.42171 7.44719 7.45663 7.46436 7.47350 7.47592 7.50380 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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 N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.512501 -0.313994 0.653332 -0.141490 0.521210 -0.533594 0.157216 -0.284099 -0.290012 -0.234806 -0.212815 -0.325683 -0.210296 -0.413977 -0.357431 -0.394794 -0.516037 -0.278708 -0.383022 -0.092867 0.048897 0.498494 0.104895 0.214694 0.140438 0.115943 0.123801 0.206653 0.130609 0.125493 0.176627 0.125131 0.133307 0.123808 0.153277 0.143538 0.152379 0.144448 0.149205 0.150487 0.144432 0.152478 0.152423 0.138807 0.131706 0.130807 0.151594 -0.00000 -0.5498 -0.2946 0.0407 0.6251 -124.2909 -127.1903 -135.4416 -4.1108 2.0890 -2.8594 4.6834 1.7840 -6.4674 -4.1108 2.0890 -2.8594 -22.3461 -0.2478 -6.9925 13.6870 35.9859 27.3697 -5.2961 -8.4145 -11.1300 -3.6931 -10674.6802 -2810.6760 -947.5867 -69.0285 97.3255 27.6612 -39.6256 1.7111 10.2707 -2264.1396 -2061.2766 -607.8231 -13.3900 -27.3089 -39.2301 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BELVIS16 APULGAR 2022-12-08T00:00:00.000 0 Single Point terbinafine CONF40 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-870.3021828 RMSD=5.234e-09 Dipole=0.1131556,-0.2080123,-0.0664069 Quadrupole=5.8016491,-1.3978544,-4.4037946,-0.3055236,2.0953399,1.6694649 PG=C01 [X(C21H25N1)] 0 -2.0892989735 -1.2328201312 0.5722157561 0 -2.0383273733 -0.4049522748 -0.6402441697 0 -2.4995852544 1.0183929525 -0.4171955715 0 -1.7487529517 1.9160658968 0.4080052975 0 -2.2167236988 3.2596320531 0.578771014 0 4.9007957055 -2.2729539538 -1.0214694397 0 -1.4035196675 -2.5142338163 0.3760926747 0 -3.6520369183 1.4677295745 -1.0247828779 0 -0.5451840804 1.5352134478 1.0607384356 0 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