Gaussian 16 GINC-CIBELES16 PAULAPLA Optimization bitertanol_RR CONF56 gas EM64L-G16RevC.01 7-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 48 90 90 688 (5D, 7F) 6-311+G(d,p) 138 138 C1[X(C20H23N3O2)] C1[X(C20H23N3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 314.2328999999998 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;3;4;5;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nO0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.4482,.5436,-.2435;-1.2836,-1.1121,-.3094;-1.8817,1.0719,-.8617;-2.3786,1.0863,-2.1053;-1.0389,2.8531,-1.781;-4.0537,-1.2734,1.234;-3.5782,-.5301,-.0354;-2.1143,-.036,.0361;-3.1295,-2.4391,1.5931;-4.1547,-.3245,2.4312;-5.4436,-1.8465,.9344;.0597,-.8924,-.1756;-1.0759,2.1303,-.6922;.8253,-.6827,-1.3123;.6596,-.8879,1.0762;-1.8527,2.1737,-2.6144;2.8123,-.4634,.0534;2.1894,-.4771,-1.1935;2.0233,-.6729,1.1836;4.265,-.237,.1749;5.0321,-.9866,1.0658;4.9034,.7322,-.5979;6.396,-.7727,1.1824;6.2677,.9453,-.4836;7.0195,.1942,.4078;-3.6129,-1.2433,-.8726;-1.8711,.3451,1.0355;-2.9597,-3.1059,.747;-2.1551,-2.1153,1.9589;-3.5861,-3.0282,2.3904;-3.1856,.0908,2.7184;-4.5309,-.8655,3.3014;-4.8312,.5067,2.2394;-5.8257,-2.3842,1.8039;-5.4064,-2.5553,.1041;-6.1604,-1.0675,.6807;-4.3277,.8523,-1.1481;-.5446,2.3263,.2266;.3496,-.6925,-2.2845;.0666,-1.0587,1.9666;-2.0685,2.4912,-3.6226;2.7818,-.3416,-2.0892;2.4781,-.6498,2.1658;4.5612,-1.7637,1.6549;4.3225,1.3431,-1.2779;6.975,-1.37,1.8744;6.7432,1.7071,-1.0872;8.0846,.3611,.4978; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2508723/Gau-29539.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2508723/" chk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RR/gas/CONF56/opt-b3l #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 bitertanol_RR CONF56 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 2 3 3 3 4 5 5 6 6 6 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 16 17 17 17 18 19 20 20 21 21 22 22 23 23 24 24 25 7 37 8 12 4 8 13 16 13 16 7 9 10 11 8 26 27 28 29 30 31 32 33 34 35 36 14 15 38 18 39 19 40 41 18 19 20 42 43 21 22 23 44 24 45 25 46 25 47 48 1.3975 0.9633 1.4026 1.3677 1.3393 1.4448 1.341 1.3107 1.3074 1.3485 1.546 1.5304 1.5309 1.5329 1.5466 1.1003 1.0969 1.0905 1.09 1.0914 1.0927 1.0916 1.0887 1.0914 1.0924 1.0886 1.3864 1.3881 1.0793 1.3846 1.0824 1.3847 1.0833 1.0788 1.3939 1.3942 1.4752 1.0825 1.0826 1.3943 1.3943 1.3855 1.0829 1.3856 1.083 1.387 1.0821 1.3871 1.0821 1.0819 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 7 8 4 4 8 3 13 7 7 7 9 9 10 1 1 1 6 6 8 2 2 2 3 3 7 6 6 6 28 28 29 6 6 6 31 31 32 6 6 6 34 34 35 2 2 14 3 3 5 12 12 18 12 12 19 4 4 5 18 18 19 14 14 17 15 15 17 17 17 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24 1 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 37 12 8 13 13 16 16 9 10 11 10 11 11 6 8 26 8 26 26 3 7 27 7 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 15 15 5 38 38 18 39 39 19 40 40 5 41 41 19 20 20 17 42 42 17 43 43 21 22 22 23 44 44 24 45 45 25 46 46 25 47 47 24 48 48 107.9481 115.7432 121.6983 109.3801 128.5682 102.75 102.6569 111.9103 111.368 107.348 109.1754 107.9767 108.9501 107.4687 110.5273 111.4145 114.0026 107.659 105.7866 109.8702 107.7038 111.0814 111.6309 105.3039 111.2822 112.1902 113.099 109.2667 107.6247 107.5693 106.8103 112.4957 109.8138 112.1141 106.5291 107.8922 107.7316 110.2401 111.1167 112.0262 107.3227 107.9201 108.0375 119.1028 120.8828 120.0125 110.3671 123.1425 126.4901 119.7465 119.4963 120.7539 119.7406 120.2698 119.9881 114.8389 121.7947 123.3654 118.0818 121.0112 120.9068 121.2288 119.1344 119.6286 121.1872 119.1686 119.6347 120.7839 120.7919 118.4242 120.8201 119.6192 119.5405 120.7963 119.6369 119.5489 120.2079 119.6933 120.0963 120.2277 119.6678 120.1024 119.5236 120.2406 120.2358 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 37 37 37 12 12 12 8 8 8 13 4 4 4 13 13 13 4 4 8 8 3 3 16 16 13 13 9 9 9 10 10 10 11 11 11 7 7 7 10 10 10 11 11 11 7 7 7 9 9 9 11 11 11 7 7 7 9 9 9 10 10 10 1 1 1 6 6 6 26 26 26 2 2 15 15 2 2 14 14 12 12 39 39 12 12 40 40 19 19 20 20 18 18 20 20 18 18 19 19 17 17 22 22 17 17 21 21 20 20 44 44 20 20 45 45 21 21 46 46 22 22 47 47 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 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 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 7 7 7 8 8 8 12 12 4 4 8 8 8 8 8 8 13 13 13 13 16 16 13 13 16 16 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 6 8 26 3 7 27 14 15 16 16 2 7 27 2 7 27 5 38 5 38 5 41 3 38 4 41 1 8 26 1 8 26 1 8 26 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 2 3 27 2 3 27 2 3 27 18 39 18 39 19 40 19 40 17 42 17 42 17 43 17 43 14 42 14 42 15 43 15 43 21 22 21 22 23 44 23 44 24 45 24 45 25 46 25 46 25 47 25 47 24 48 24 48 23 48 23 48 -163.7047 71.3224 -45.9931 64.2448 -173.9648 -51.8654 -104.8501 75.6523 -174.5462 -0.8223 77.0459 -42.3709 -163.2566 -95.3749 145.2083 24.3226 0.812 -178.9924 173.9798 -5.8246 0.5985 -179.0613 -0.411 179.3853 -0.1322 179.5217 -177.4616 -54.6053 62.414 -54.9459 67.9104 -175.0703 64.234 -172.9097 -55.8903 -51.7421 70.2278 -170.9462 -175.4985 -53.5285 65.2974 66.1876 -171.8425 -53.0165 -63.8551 177.6867 57.9621 60.2212 -58.2369 -177.9615 177.9242 59.466 -60.2586 179.9772 61.1222 -59.8287 59.1559 -59.6991 179.35 -59.3021 -178.1572 60.8919 -155.9657 -35.2751 82.0593 82.8626 -156.4467 -39.1124 -35.2347 85.4559 -157.2098 -179.1243 0.212 0.3778 179.7141 179.5213 -0.0474 0.0282 -179.5405 -0.6276 178.3248 -179.9553 -1.0029 -0.197 178.6744 179.3729 -1.7557 0.4556 -178.4916 -179.6796 1.3731 -0.0413 -178.9075 -179.9062 1.2276 -138.151 41.8861 41.7099 -138.253 -179.8653 1.7768 0.0985 -178.2594 179.9751 1.5212 0.0113 -178.4425 -0.1178 -179.5451 178.2414 -1.186 -0.1023 -179.5687 178.3529 -1.1135 0.0256 -179.9437 179.4506 -0.5187 0.0835 -179.9473 179.5475 -0.4833 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 713 A 688 A 1084 713 2154.8568944433 48 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= 688 RedAO= T EigKep= 1.69D-06 NBF= 688 NBsUse= 685 1.00D-06 EigRej= 8.75D-07 NBFU= 685 Berny optimization. local minimum Step number 15 out of a maximum of 268 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00132 0.00276 0.00348 0.00373 0.00449 0.00675 0.00857 0.01094 0.01494 0.01808 0.01831 0.01834 0.01858 0.02178 0.02181 0.02219 0.02225 0.02227 0.02231 0.02243 0.02252 0.02258 0.02261 0.02266 0.02269 0.02271 0.02272 0.02274 0.02281 0.02609 0.02617 0.04358 0.04599 0.04870 0.05146 0.05185 0.05268 0.05357 0.05445 0.05501 0.05608 0.05627 0.05669 0.05693 0.06145 0.06493 0.07823 0.08742 0.14791 0.15246 0.15326 0.15661 0.15822 0.15983 0.15995 0.15995 0.15998 0.15999 0.15999 0.15999 0.16000 0.16000 0.16001 0.16003 0.16013 0.16023 0.16034 0.16041 0.16103 0.16299 0.16581 0.17649 0.19122 0.21695 0.21999 0.22001 0.22032 0.23096 0.23162 0.23537 0.23665 0.24288 0.24547 0.24999 0.25011 0.25320 0.26702 0.29060 0.29411 0.29785 0.31677 0.33559 0.33669 0.34056 0.34538 0.34554 0.34645 0.34652 0.34706 0.34779 0.35038 0.35084 0.35406 0.35590 0.35637 0.35663 0.35686 0.35693 0.35723 0.35744 0.35754 0.35768 0.36023 0.36185 0.36348 0.36951 0.38759 0.42984 0.43080 0.43104 0.43191 0.44812 0.45277 0.46898 0.46974 0.47194 0.47595 0.47898 0.47933 0.48218 0.48752 0.49814 0.51443 0.54428 0.54856 0.58325 0.61169 0.68933 -5.37352076e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 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 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1.05384 -2.77185 -0.66649 1.38943 1.39427 -2.78355 -0.72763 -0.68657 1.41880 -2.80848 -3.12190 0.01516 -0.00083 3.13623 3.12712 -0.01529 0.00652 -3.13590 -0.00695 3.11953 3.13930 -0.01741 -0.00458 3.11913 3.13783 -0.02164 0.00875 -3.11770 -3.13162 0.02512 -0.00294 -3.12662 3.13742 0.01375 -2.41525 0.72738 0.72761 -2.41294 -3.13986 0.02822 0.00071 -3.11439 3.14047 0.02508 -0.00011 -3.11550 -0.00071 -3.13215 3.11435 -0.01708 -0.00050 -3.13220 3.11484 -0.01686 0.00009 -3.14127 3.13149 -0.00987 0.00051 -3.14131 3.13217 -0.00965 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000003 0.001106 0.000231 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.191994e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 2 3 3 3 4 5 5 6 6 6 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 16 17 17 17 18 19 20 20 21 21 22 22 23 23 24 24 25 7 37 8 12 4 8 13 16 13 16 7 9 10 11 8 26 27 28 29 30 31 32 33 34 35 36 14 15 38 18 39 19 40 41 18 19 20 42 43 21 22 23 44 24 45 25 46 25 47 48 1.4204 0.9659 1.4197 1.3866 1.3619 1.4593 1.3523 1.3225 1.3195 1.3618 1.5543 1.5392 1.5404 1.5424 1.5491 1.0967 1.0931 1.0927 1.0908 1.0938 1.0947 1.0936 1.0909 1.0937 1.0947 1.0904 1.3909 1.3935 1.079 1.3912 1.0831 1.3915 1.0839 1.0794 1.4024 1.4028 1.4839 1.0837 1.0839 1.4025 1.4025 1.3925 1.0843 1.3924 1.0842 1.3942 1.0843 1.3943 1.0843 1.084 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 7 8 4 4 8 3 13 7 7 7 9 9 10 1 1 1 6 6 8 2 2 2 3 3 7 6 6 6 28 28 29 6 6 6 31 31 32 6 6 6 34 34 35 2 2 14 3 3 5 12 12 18 12 12 19 4 4 5 18 18 19 14 14 17 15 15 17 17 17 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24 1 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 37 12 8 13 13 16 16 9 10 11 10 11 11 6 8 26 8 26 26 3 7 27 7 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 15 15 5 38 38 18 39 39 19 40 40 5 41 41 19 20 20 17 42 42 17 43 43 21 22 22 23 44 44 24 45 45 25 46 46 25 47 47 24 48 48 107.526 115.7196 121.9354 109.2429 128.4336 102.5446 102.7437 111.5539 110.8299 107.0648 109.7155 108.5335 109.0519 107.4869 110.1777 110.5957 114.5177 108.4135 105.6429 109.942 107.3344 110.8145 111.7804 105.4425 111.5683 111.5427 112.404 109.259 107.3753 108.2517 107.8545 112.0835 109.7741 111.0843 107.0116 108.2779 108.459 110.0714 110.858 111.1142 107.8119 108.6147 108.2722 118.6822 120.9227 120.3844 110.4927 122.7748 126.7312 119.6262 118.9134 121.4598 119.5608 119.8706 120.5686 114.9712 121.6845 123.3426 118.0934 120.9749 120.9316 121.176 119.3061 119.5123 121.1568 119.3247 119.5107 120.8945 120.7711 118.3344 120.8451 119.486 119.6515 120.8351 119.4814 119.6666 120.2323 119.6981 120.067 120.2424 119.6807 120.0745 119.5107 120.2448 120.2445 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 37 37 37 12 12 12 8 8 8 13 4 4 4 13 13 13 4 4 8 8 3 3 16 16 13 13 9 9 9 10 10 10 11 11 11 7 7 7 10 10 10 11 11 11 7 7 7 9 9 9 11 11 11 7 7 7 9 9 9 10 10 10 1 1 1 6 6 6 26 26 26 2 2 15 15 2 2 14 14 12 12 39 39 12 12 40 40 19 19 20 20 18 18 20 20 18 18 19 19 17 17 22 22 17 17 21 21 20 20 44 44 20 20 45 45 21 21 46 46 22 22 47 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 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 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 7 7 7 8 8 8 12 12 4 4 8 8 8 8 8 8 13 13 13 13 16 16 13 13 16 16 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 6 8 26 3 7 27 14 15 16 16 2 7 27 2 7 27 5 38 5 38 5 41 3 38 4 41 1 8 26 1 8 26 1 8 26 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 2 3 27 2 3 27 2 3 27 18 39 18 39 19 40 19 40 17 42 17 42 17 43 17 43 14 42 14 42 15 43 15 43 21 22 21 22 23 44 23 44 24 45 24 45 25 46 25 46 25 47 25 47 24 48 24 48 23 48 23 -164.6797 69.9186 -46.5036 66.4077 -171.8065 -49.7576 -108.6231 72.5589 -174.0942 -0.6823 79.2619 -39.8354 -161.24 -92.7896 148.1131 26.7085 0.641 -178.9718 173.5008 -6.112 0.53 -179.0154 -0.2936 179.3001 -0.164 179.373 -178.9539 -56.1899 61.4684 -56.3819 66.3821 -175.9595 62.4424 -174.7936 -57.1353 -52.8028 67.862 -172.4465 -176.0113 -55.3465 64.345 64.9202 -174.415 -54.7235 -66.0655 175.1594 55.211 57.5685 -61.2067 178.8449 176.3176 57.5424 -62.406 -179.9425 60.8659 -59.585 59.5117 -59.6799 179.8693 -59.9733 -179.1648 60.3843 -158.8161 -38.1869 79.6061 79.8869 -159.4838 -41.6908 -39.3383 81.291 -160.916 -178.8722 0.8683 -0.0477 179.6928 179.171 -0.8773 0.3731 -179.6752 -0.3976 178.7355 179.8687 -0.9982 -0.2624 178.7124 179.7862 -1.2389 0.5007 -178.6306 -179.429 1.4397 -0.1684 -179.1414 179.7613 0.7883 -138.3861 41.6735 41.6863 -138.2542 -179.901 1.6171 0.0408 -178.4411 179.9355 1.4375 -0.0064 -178.5044 -0.0405 -179.4585 178.4388 -0.9791 -0.0285 -179.4616 178.4668 -0.9663 0.005 -179.9817 179.4208 -0.5659 0.0292 -179.9841 179.46 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0536565642 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.2328999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;3;4;5;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nO0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.4481,.5437,-.2435;-1.2836,-1.1121,-.3094;-1.8817,1.0719,-.8617;-2.3786,1.0863,-2.1053;-1.0389,2.8531,-1.781;-4.0537,-1.2734,1.234;-3.5782,-.5301,-.0354;-2.1143,-.036,.0361;-3.1295,-2.4391,1.5931;-4.1547,-.3245,2.4312;-5.4436,-1.8465,.9344;.0597,-.8924,-.1755;-1.0759,2.1303,-.6922;.8253,-.6827,-1.3123;.6596,-.8879,1.0762;-1.8527,2.1737,-2.6144;2.8123,-.4634,.0534;2.1894,-.4771,-1.1935;2.0233,-.6729,1.1836;4.265,-.237,.1748;5.0321,-.9866,1.0658;4.9034,.7322,-.5979;6.396,-.7727,1.1824;6.2677,.9453,-.4836;7.0195,.1942,.4078;-3.6129,-1.2433,-.8725;-1.8711,.3451,1.0355;-2.9597,-3.1059,.747;-2.1551,-2.1153,1.9589;-3.5861,-3.0282,2.3904;-3.1856,.0908,2.7184;-4.5309,-.8655,3.3014;-4.8312,.5067,2.2394;-5.8257,-2.3842,1.8039;-5.4064,-2.5553,.1041;-6.1604,-1.0675,.6807;-4.3277,.8523,-1.1481;-.5446,2.3263,.2266;.3496,-.6925,-2.2844;.0666,-1.0587,1.9666;-2.0685,2.4912,-3.6226;2.7819,-.3416,-2.0893;2.4781,-.6498,2.1658;4.5612,-1.7637,1.6549;4.3225,1.3431,-1.2779;6.975,-1.37,1.8744;6.7432,1.7071,-1.0872;8.0846,.3611,.4978; 0.000000 3.572090 0.000000 2.692203 2.330748 0.000000 2.836195 3.042507 1.339326 0.000000 4.395448 4.236459 2.174361 2.240808 0.000000 2.374922 3.175158 3.822322 4.418759 5.933538 0.000000 1.397508 2.383002 2.475317 2.887255 4.576069 1.545996 0.000000 2.420947 1.402582 1.444842 2.432070 3.578400 2.593745 1.546646 0.000000 3.742824 2.964468 4.462108 5.164382 6.615308 1.530351 2.549075 3.038077 0.000000 2.827298 4.046481 4.237834 5.071944 6.127568 1.530936 2.541378 3.159565 2.494960 0.000000 2.844496 4.403607 4.942696 5.218779 6.990007 1.532935 2.480582 3.894733 2.477884 2.493569 0.000000 4.731508 1.367714 2.845712 3.685674 4.220525 4.364857 3.658523 2.346121 3.961246 4.987799 5.694569 0.000000 3.753772 3.271482 1.340964 2.187217 1.307411 4.915563 3.710839 2.510295 5.506310 5.025945 6.126772 3.270031 0.000000 5.518600 2.374334 3.257177 3.744697 4.024489 5.535061 4.587360 3.298059 5.212155 6.240298 6.760212 1.386443 3.451363 0.000000 5.466263 2.397151 3.748912 4.821823 5.004357 4.731693 4.395730 3.082554 4.126850 5.032966 6.179627 1.388078 3.904968 2.402958 0.000000 3.874797 4.053717 2.070423 1.310723 1.348454 5.615741 4.115621 3.460625 6.372659 6.082523 6.453659 4.359573 2.073701 4.126258 5.413448 0.000000 7.335973 4.162825 5.022762 5.831546 5.403364 7.013715 6.391445 4.945146 6.448208 7.362874 8.417170 2.795255 4.733027 2.421049 2.420824 5.986156 0.000000 6.782390 3.639563 4.368395 4.913399 4.675151 6.745587 5.882888 4.497541 6.317061 7.308099 8.041461 2.396724 4.208543 1.384601 2.767745 5.038254 1.393940 0.000000 6.737634 3.654793 4.740882 5.769548 5.531570 6.106798 5.734324 4.340725 5.462468 6.312289 7.562622 2.398141 4.580527 2.768471 1.384687 6.127867 1.394163 2.390895 0.000000 8.758041 5.638055 6.369396 7.147530 6.442479 8.449684 7.851465 6.383978 7.844740 8.717206 9.870365 4.270501 5.906015 3.773851 3.772936 7.142673 1.475246 2.497671 2.496577 0.000000 9.691782 6.464923 7.466773 8.322894 7.726885 9.091886 8.692386 7.282499 8.306605 9.311248 10.511716 5.125883 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AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;3;4;5;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nO0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.4941,.7332,.4578;-1.3514,-.41,-.9069;-1.9026,1.5585,.2677;-2.4563,2.4725,-.5766;-.9857,3.4743,.8226;-4.1074,-1.6062,.0863;-3.6343,-.1608,-.2344;-2.1569,.1281,.1311;-3.2179,-2.6578,-.6007;-4.1234,-1.8525,1.6068;-5.5426,-1.7447,-.4614;.0152,-.4052,-.6719;-1.0239,2.1817,1.085;.8127,.4807,-1.3886;.5872,-1.2853,.2447;-1.879,3.6003,-.1975;2.7898,-.3827,-.2628;2.189,.4857,-1.1856;1.964,-1.268,.4458;4.2569,-.3649,-.0406;4.9782,-1.5592,.1014;4.9567,.8484,.0338;6.3546,-1.5412,.3119;6.3331,.8667,.2435;7.038,-.3281,.3838;-3.7069,-.0049,-1.3176;-1.889,-.3087,1.0966;-3.1288,-2.4689,-1.6733;-2.2081,-2.6811,-.189;-3.6592,-3.6491,-.4629;-3.1175,-1.8298,2.038;-4.5394,-2.8418,1.8169;-4.7322,-1.106,2.1189;-5.9258,-2.749,-.26;-5.563,-1.5895,-1.5448;-6.2112,-1.0178,.0008;-4.366,1.6122,.0785;-.4475,1.6575,1.8316;.3436,1.1508,-2.0986;-.0416,-1.9757,.7949;-2.115,4.5435,-.6665;2.8078,1.1637,-1.7617;2.4025,-1.9396,1.1749;4.4601,-2.5083,.0217;4.414,1.7833,-.0492;6.8952,-2.476,.4104;6.854,1.8155,.3066;8.1095,-.3139,.5473; 0.4548667 0.1038835 0.0897535 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= 706 706 706 706 706 MxSgAt= 48 MxSgA2= 48. 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= 688 RedAO= T EigKep= 1.77D-06 NBF= 688 NBsUse= 685 1.00D-06 EigRej= 9.28D-07 NBFU= 685 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= 706 706 706 706 706 MxSgAt= 48 MxSgA2= 48. 1 6.11461422e-01 -7.31890534e-01 9.82289135e-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 48 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009625144 0.008596981 -0.001099451 -0.007295809 -0.011043462 -0.002617473 0.000198475 -0.003546482 0.009779935 -0.011712842 -0.010366401 -0.010790180 0.007338407 0.013057408 -0.004301486 -0.000458931 -0.001329821 0.001364103 0.005714476 -0.009989312 0.000526822 -0.004309554 0.002875139 0.008129374 0.003408238 -0.004127100 0.001529094 -0.000285211 0.003415592 0.004459539 -0.004981887 -0.001952273 -0.000939063 0.007928992 0.001056960 0.000683903 0.007730504 0.003540244 0.014747834 -0.001463035 -0.000692412 -0.005048649 -0.002444905 -0.001445244 0.005130642 -0.001869697 0.006624792 -0.016099924 0.002507406 0.000369385 0.000092610 0.001938506 0.000637196 -0.005252731 0.001131109 -0.000038123 0.005571313 -0.002620380 -0.000386126 -0.000165621 -0.001232639 -0.004296976 0.003619827 -0.001906264 0.003831961 -0.004010778 0.002698093 -0.002943734 0.003470704 0.002172402 0.003695999 -0.003059195 0.005581636 0.000918148 0.000437524 0.000604218 0.001912814 0.000343322 -0.000166751 -0.001041327 -0.001189273 0.000502942 -0.000024019 -0.001786433 0.001341954 0.001484560 -0.001082365 -0.001122062 -0.000689443 0.001392808 0.001488867 0.000404330 -0.000194503 -0.000570232 -0.001311954 0.001055137 -0.000757614 0.001016576 -0.001896514 -0.000275937 -0.000760739 0.001617689 0.000427581 -0.000909305 -0.001517414 0.000101947 0.002025533 -0.000661858 0.000346259 0.001457565 -0.001950923 -0.000275959 -0.000641727 0.000243395 -0.001500055 -0.000104965 -0.000026714 -0.001346675 0.000169075 -0.000291809 -0.000192875 0.000116064 -0.000583972 0.000693036 0.000278051 -0.000694999 0.000631089 -0.000114535 0.000795187 -0.000656337 -0.000591311 0.000554481 -0.000707811 0.000350665 -0.000574757 0.000943281 -0.000925478 0.001000825 0.000768055 0.001190061 -0.000842690 0.001581136 0.000247169 0.000132710 0.016099924 0.004086001 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1091.00944582486 -1091.00945120498 -0.000005380117 -1091.00945097958 0.000000225392 -1091.00945140534 -0.000000425760 -1091.00945141125 -0.000000005904 -1091.00945141201 -0.000000000764 -1091.00945141274 -0.000000000726 -1091.00945141246 0.000000000284 -1091.00945141258 -0.000000000123 -1091.00945141 9 1.086342845975e+03 -6.816936602632e+03 2.500262506899e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830119088 LenY= 2829610006 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) PT87416.700S Wed Jul 7 11:42:08 2021 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.214384 0.135253 0.089539 -0.011259 -0.105771 0.342566 -0.210444 -0.759088 -0.486079 -0.439469 -0.545075 -0.294407 -0.024365 -0.290964 0.178594 -0.027773 1.001681 -0.461821 -0.493639 1.395471 -0.609530 -0.747970 -0.209198 -0.241017 -0.307073 0.182720 0.137129 0.156363 0.130521 0.143658 0.123676 0.142484 0.172180 0.138423 0.136855 0.166684 0.275649 0.145296 0.138573 0.125425 0.136605 0.126046 0.124531 0.124770 0.132234 0.124905 0.125297 0.126195 -0.00000 -19.16486 -19.12794 -14.41361 -14.35553 -14.31936 -10.29296 -10.25521 -10.24642 -10.23863 -10.23495 -10.20004 -10.19690 -10.19447 -10.19391 -10.19355 -10.19211 -10.18952 -10.18528 -10.18498 -10.18472 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2.42509 2.43635 2.43729 2.44347 2.45635 2.46042 2.46993 2.48649 2.51856 2.52657 2.53908 2.54541 2.55012 2.55539 2.56536 2.57825 2.58647 2.59277 2.60386 2.60972 2.61937 2.62454 2.63790 2.65126 2.66192 2.66357 2.66509 2.67133 2.67614 2.69079 2.69315 2.70732 2.71062 2.71362 2.72139 2.73086 2.74310 2.74959 2.75231 2.75828 2.76570 2.77452 2.77898 2.78248 2.79141 2.79488 2.80330 2.81298 2.81941 2.82153 2.83371 2.83602 2.85085 2.85846 2.86448 2.87102 2.87530 2.88255 2.90353 2.91636 2.92708 2.92937 2.93163 2.94498 2.94940 2.95558 2.96655 2.99072 3.00882 3.01735 3.03069 3.03994 3.05474 3.07488 3.08431 3.09117 3.10243 3.11867 3.12607 3.14163 3.18559 3.19342 3.19953 3.21016 3.21676 3.22950 3.24601 3.25812 3.27312 3.29307 3.33100 3.35963 3.36313 3.37217 3.39125 3.42263 3.46248 3.49108 3.51445 3.52453 3.54733 3.56348 3.57854 3.62829 3.64579 3.65092 3.67622 3.68446 3.72890 3.77551 3.78816 3.79907 3.80479 3.80581 3.82484 3.84028 3.86009 3.87912 3.93833 3.95023 3.96555 3.97724 4.00674 4.01722 4.03311 4.05213 4.14152 4.14448 4.16151 4.16532 4.17323 4.19813 4.24327 4.27655 4.29283 4.34949 4.47841 4.48066 4.66381 4.79629 4.82415 4.85580 5.06643 5.15093 5.26844 5.42658 5.45205 5.49374 5.67746 5.82679 23.57052 23.72247 23.77508 23.80245 23.82122 23.92564 23.93546 23.94394 23.95087 23.95784 23.97249 23.98271 23.99165 24.00058 24.03677 24.07459 24.09198 24.09645 24.17401 24.19000 35.48397 35.53044 35.67889 49.96880 49.98485 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.232531 0.140387 0.087639 0.003507 -0.108625 0.341224 -0.156557 -0.809678 -0.488795 -0.448849 -0.538058 -0.279262 -0.023442 -0.276401 0.135059 -0.029122 0.968215 -0.450367 -0.487262 1.371581 -0.598869 -0.745527 -0.214662 -0.235722 -0.302659 0.186381 0.142528 0.154461 0.135912 0.142904 0.123624 0.143370 0.174377 0.138393 0.137127 0.168656 0.276905 0.149308 0.138548 0.129553 0.140875 0.128337 0.126722 0.126122 0.133137 0.126624 0.127028 0.127884 -0.00000 7.14418056e-01 -7.16009246e-01 9.75188096e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8159 -1.8199 0.2479 2.5828 -146.4587 -149.0388 -153.5765 1.1398 2.7835 -8.4299 3.2326 0.6525 -3.8852 1.1398 2.7835 -8.4299 93.2823 -10.8490 -3.3847 -8.8194 -2.2769 -0.5335 -26.0607 3.2138 -20.1510 -1.2211 -12399.9291 -2735.4142 -679.9956 -14.3069 193.9844 -115.3744 -137.4436 -9.3510 -5.2501 -2407.4043 -2427.1975 -601.0911 -37.5764 24.0036 13.2007 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1091.0094514 6.669E-9 4.779E-6 2.2683956,-7.3398032,5.0714077,2.3824709,0.9278635,-1.5978904 C01 [X(C20H23N3O2)] 0.7333283 -0.4094501 0.5719726 -0.000002213 -0.000013574 0.000002024 0.000016903 -0.000007334 -0.000003253 0.000005441 -0.000007636 0.000010228 -0.000005826 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Gaussian 16 GINC-CIBELES16 PAULAPLA Optimization bitertanol_RR CONF56 gas EM64L-G16RevC.01 138 C1[X(C20H23N3O2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.2328999999998 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Optimization bitertanol_RR CONF56 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RR/gas/CONF56/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 2 3 3 3 4 5 5 6 6 6 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 16 17 17 17 18 19 20 20 21 21 22 22 23 23 24 24 25 7 37 8 12 4 8 13 16 13 16 7 9 10 11 8 26 27 28 29 30 31 32 33 34 35 36 14 15 38 18 39 19 40 41 18 19 20 42 43 21 22 23 44 24 45 25 46 25 47 48 1.4204 0.9659 1.4197 1.3866 1.3619 1.4593 1.3523 1.3225 1.3195 1.3618 1.5543 1.5392 1.5404 1.5424 1.5491 1.0967 1.0931 1.0927 1.0908 1.0938 1.0947 1.0936 1.0909 1.0937 1.0947 1.0904 1.3909 1.3935 1.079 1.3912 1.0831 1.3915 1.0839 1.0794 1.4024 1.4028 1.4839 1.0837 1.0839 1.4025 1.4025 1.3925 1.0843 1.3924 1.0842 1.3942 1.0843 1.3943 1.0843 1.084 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 7 8 4 4 8 3 13 7 7 7 9 9 10 1 1 1 6 6 8 2 2 2 3 3 7 6 6 6 28 28 29 6 6 6 31 31 32 6 6 6 34 34 35 2 2 14 3 3 5 12 12 18 12 12 19 4 4 5 18 18 19 14 14 17 15 15 17 17 17 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24 1 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 37 12 8 13 13 16 16 9 10 11 10 11 11 6 8 26 8 26 26 3 7 27 7 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 15 15 5 38 38 18 39 39 19 40 40 5 41 41 19 20 20 17 42 42 17 43 43 21 22 22 23 44 44 24 45 45 25 46 46 25 47 47 24 48 48 107.526 115.7196 121.9354 109.2429 128.4336 102.5446 102.7437 111.5539 110.8299 107.0648 109.7155 108.5335 109.0519 107.4869 110.1777 110.5957 114.5177 108.4135 105.6429 109.942 107.3344 110.8145 111.7804 105.4425 111.5683 111.5427 112.404 109.259 107.3753 108.2517 107.8545 112.0835 109.7741 111.0843 107.0116 108.2779 108.459 110.0714 110.858 111.1142 107.8119 108.6147 108.2722 118.6822 120.9227 120.3844 110.4927 122.7748 126.7312 119.6262 118.9134 121.4598 119.5608 119.8706 120.5686 114.9712 121.6845 123.3426 118.0934 120.9749 120.9316 121.176 119.3061 119.5123 121.1568 119.3247 119.5107 120.8945 120.7711 118.3344 120.8451 119.486 119.6515 120.8351 119.4814 119.6666 120.2323 119.6981 120.067 120.2424 119.6807 120.0745 119.5107 120.2448 120.2445 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 37 37 37 12 12 12 8 8 8 13 4 4 4 13 13 13 4 4 8 8 3 3 16 16 13 13 9 9 9 10 10 10 11 11 11 7 7 7 10 10 10 11 11 11 7 7 7 9 9 9 11 11 11 7 7 7 9 9 9 10 10 10 1 1 1 6 6 6 26 26 26 2 2 15 15 2 2 14 14 12 12 39 39 12 12 40 40 19 19 20 20 18 18 20 20 18 18 19 19 17 17 22 22 17 17 21 21 20 20 44 44 20 20 45 45 21 21 46 46 22 22 47 47 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 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 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 7 7 7 8 8 8 12 12 4 4 8 8 8 8 8 8 13 13 13 13 16 16 13 13 16 16 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 6 8 26 3 7 27 14 15 16 16 2 7 27 2 7 27 5 38 5 38 5 41 3 38 4 41 1 8 26 1 8 26 1 8 26 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 2 3 27 2 3 27 2 3 27 18 39 18 39 19 40 19 40 17 42 17 42 17 43 17 43 14 42 14 42 15 43 15 43 21 22 21 22 23 44 23 44 24 45 24 45 25 46 25 46 25 47 25 47 24 48 24 48 23 48 23 48 -164.6797 69.9186 -46.5036 66.4077 -171.8065 -49.7576 -108.6231 72.5589 -174.0942 -0.6823 79.2619 -39.8354 -161.24 -92.7896 148.1131 26.7085 0.641 -178.9718 173.5008 -6.112 0.53 -179.0154 -0.2936 179.3001 -0.164 179.373 -178.9539 -56.1899 61.4684 -56.3819 66.3821 -175.9595 62.4424 -174.7936 -57.1353 -52.8028 67.862 -172.4465 -176.0113 -55.3465 64.345 64.9202 -174.415 -54.7235 -66.0655 175.1594 55.211 57.5685 -61.2067 178.8449 176.3176 57.5424 -62.406 -179.9425 60.8659 -59.585 59.5117 -59.6799 179.8693 -59.9733 -179.1648 60.3843 -158.8161 -38.1869 79.6061 79.8869 -159.4838 -41.6908 -39.3383 81.291 -160.916 -178.8722 0.8683 -0.0477 179.6928 179.171 -0.8773 0.3731 -179.6752 -0.3976 178.7355 179.8687 -0.9982 -0.2624 178.7124 179.7862 -1.2389 0.5007 -178.6306 -179.429 1.4397 -0.1684 -179.1414 179.7613 0.7883 -138.3861 41.6735 41.6863 -138.2542 -179.901 1.6171 0.0408 -178.4411 179.9355 1.4375 -0.0064 -178.5044 -0.0405 -179.4585 178.4388 -0.9791 -0.0285 -179.4616 178.4668 -0.9663 0.005 -179.9817 179.4208 -0.5659 0.0292 -179.9841 179.46 -0.5533 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00124 0.00189 0.00276 0.00358 0.00405 0.00511 0.00644 0.00765 0.00816 0.01280 0.01413 0.01565 0.01687 0.01730 0.01787 0.01799 0.01849 0.02170 0.02269 0.02316 0.02331 0.02365 0.02481 0.02507 0.02590 0.02626 0.02759 0.02802 0.02843 0.02868 0.03716 0.04317 0.04488 0.04527 0.04599 0.04626 0.04674 0.04702 0.04733 0.04887 0.05213 0.05703 0.05863 0.06335 0.06623 0.07210 0.07469 0.08145 0.10890 0.10899 0.11024 0.11333 0.11653 0.11690 0.11836 0.11918 0.11980 0.12092 0.12267 0.12590 0.12610 0.12872 0.13441 0.14015 0.14334 0.14661 0.14755 0.15820 0.16100 0.17020 0.17516 0.17654 0.18179 0.18435 0.18548 0.19363 0.19400 0.19475 0.19520 0.19598 0.19647 0.20862 0.21087 0.21948 0.23221 0.23436 0.24831 0.25980 0.27192 0.27408 0.28027 0.28862 0.30494 0.31239 0.31456 0.31922 0.32766 0.32925 0.33114 0.33158 0.33363 0.33472 0.33555 0.34149 0.34352 0.34461 0.34897 0.35302 0.35333 0.35514 0.35570 0.35648 0.35713 0.35754 0.35841 0.36076 0.36313 0.36786 0.37058 0.37527 0.38530 0.39465 0.40368 0.40974 0.41083 0.41468 0.42260 0.45033 0.45945 0.46010 0.46221 0.46454 0.46742 0.50264 0.50933 0.51073 0.51390 0.59966 Angle between quadratic step and forces= 73.80 degrees. 1 2 0.00039037 0.00000006 0.00000003 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 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 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 2.68424 1.82522 2.68284 2.62029 2.57354 2.75760 2.55539 2.49910 2.49356 2.57345 2.93720 2.90860 2.91086 2.91469 2.92742 2.07246 2.06562 2.06498 2.06127 2.06698 2.06861 2.06657 2.06158 2.06679 2.06867 2.06057 2.62844 2.63338 2.03910 2.62899 2.04682 2.62948 2.04822 2.03979 2.65006 2.65091 2.80408 2.04798 2.04829 2.65029 2.65043 2.63138 2.04898 2.63129 2.04892 2.63472 2.04909 2.63476 2.04902 2.04848 1.87668 2.01969 2.12817 1.90665 2.24159 1.78974 1.79322 1.94698 1.93435 1.86863 1.91490 1.89427 1.90331 1.87600 1.92296 1.93026 1.99871 1.89217 1.84382 1.91885 1.87334 1.93408 1.95094 1.84032 1.94723 1.94679 1.96182 1.90693 1.87405 1.88935 1.88242 1.95623 1.91592 1.93879 1.86770 1.88981 1.89297 1.92111 1.93484 1.93931 1.88167 1.89568 1.88971 2.07140 2.11050 2.10110 1.92846 2.14282 2.21188 2.08787 2.07543 2.11987 2.08673 2.09214 2.10432 2.00663 2.12380 2.15273 2.06112 2.11141 2.11066 2.11492 2.08228 2.08588 2.11459 2.08261 2.08585 2.11001 2.10785 2.06532 2.10915 2.08542 2.08831 2.10897 2.08534 2.08858 2.09845 2.08913 2.09557 2.09863 2.08882 2.09570 2.08586 2.09867 2.09866 -2.87420 1.22031 -0.81164 1.15903 -2.99859 -0.86843 -1.89583 1.26639 -3.03852 -0.01191 1.38338 -0.69526 -2.81417 -1.61948 2.58506 0.46615 0.01119 -3.12365 3.02816 -0.10667 0.00925 -3.12441 -0.00513 3.12938 -0.00286 3.13065 -3.12334 -0.98070 1.07283 -0.98405 1.15859 -3.07107 1.08983 -3.05072 -0.99720 -0.92158 1.18442 -3.00976 -3.07198 -0.96598 1.12303 1.13307 -3.04412 -0.95511 -1.15306 3.05711 0.96361 1.00476 -1.06826 3.12143 3.07732 1.00430 -1.08919 -3.14059 1.06231 -1.03995 1.03868 -1.04161 3.13931 -1.04673 -3.12702 1.05390 -2.77186 -0.66649 1.38939 1.39429 -2.78352 -0.72764 -0.68658 1.41880 -2.80851 -3.12191 0.01515 -0.00083 3.13623 3.12712 -0.01531 0.00651 -3.13592 -0.00694 3.11952 3.13930 -0.01742 -0.00458 3.11912 3.13786 -0.02162 0.00874 -3.11769 -3.13163 0.02513 -0.00294 -3.12661 3.13743 0.01376 -2.41529 0.72734 0.72756 -2.41299 -3.13987 0.02822 0.00071 -3.11438 3.14047 0.02509 -0.00011 -3.11549 -0.00071 -3.13214 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-0.00000 0.00008 -0.00000 -0.00014 -0.00013 -0.00014 -0.00016 -0.00014 -0.00016 -0.00015 -0.00014 -0.00015 -0.00009 -0.00008 -0.00007 -0.00010 -0.00009 -0.00008 -0.00009 -0.00008 -0.00007 -0.00009 -0.00011 -0.00008 -0.00008 -0.00009 -0.00006 -0.00008 -0.00010 -0.00007 0.00029 0.00029 0.00038 0.00026 0.00026 0.00035 0.00034 0.00034 0.00043 0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00002 0.00000 0.00003 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00003 -0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00002 0.00004 0.00004 0.00004 0.00005 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 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 0.00000 2.68418 1.82524 2.68292 2.62024 2.57357 2.75749 2.55539 2.49909 2.49357 2.57346 2.93719 2.90859 2.91086 2.91468 2.92748 2.07247 2.06562 2.06498 2.06128 2.06698 2.06862 2.06657 2.06158 2.06679 2.06868 2.06058 2.62845 2.63339 2.03910 2.62899 2.04682 2.62949 2.04822 2.03979 2.65007 2.65090 2.80409 2.04798 2.04829 2.65028 2.65043 2.63138 2.04898 2.63129 2.04892 2.63473 2.04909 2.63477 2.04902 2.04848 1.87669 2.01970 2.12817 1.90666 2.24160 1.78972 1.79321 1.94697 1.93436 1.86863 1.91490 1.89428 1.90331 1.87601 1.92307 1.93026 1.99863 1.89215 1.84380 1.91884 1.87327 1.93406 1.95103 1.84036 1.94720 1.94680 1.96183 1.90694 1.87405 1.88934 1.88240 1.95625 1.91593 1.93880 1.86768 1.88980 1.89294 1.92112 1.93486 1.93932 1.88167 1.89568 1.88967 2.07137 2.11055 2.10108 1.92846 2.14286 2.21185 2.08789 2.07543 2.11986 2.08674 2.09217 2.10427 2.00665 2.12378 2.15273 2.06112 2.11141 2.11066 2.11492 2.08229 2.08588 2.11459 2.08260 2.08586 2.11000 2.10785 2.06533 2.10914 2.08542 2.08832 2.10896 2.08534 2.08858 2.09845 2.08913 2.09557 2.09862 2.08882 2.09570 2.08586 2.09867 2.09866 -2.87481 1.21973 -0.81227 1.15893 -2.99863 -0.86857 -1.89626 1.26597 -3.03868 -0.01194 1.38350 -0.69510 -2.81405 -1.61953 2.58505 0.46610 0.01123 -3.12358 3.02835 -0.10646 0.00926 -3.12440 -0.00516 3.12932 -0.00284 3.13066 -3.12334 -0.98062 1.07283 -0.98405 1.15867 -3.07107 1.08982 -3.05064 -0.99720 -0.92173 1.18428 -3.00990 -3.07213 -0.96612 1.12288 1.13292 -3.04426 -0.95526 -1.15315 3.05703 0.96355 1.00466 -1.06835 3.12136 3.07724 1.00422 -1.08926 -3.14068 1.06220 -1.04004 1.03860 -1.04170 3.13925 -1.04681 -3.12711 1.05384 -2.77158 -0.66620 1.38976 1.39455 -2.78326 -0.72730 -0.68624 1.41913 -2.80809 -3.12190 0.01516 -0.00083 3.13623 3.12712 -0.01529 0.00651 -3.13590 -0.00695 3.11953 3.13930 -0.01741 -0.00458 3.11913 3.13783 -0.02164 0.00875 -3.11770 -3.13161 0.02512 -0.00294 -3.12662 3.13742 0.01374 -2.41525 0.72738 0.72761 -2.41294 -3.13986 0.02822 0.00071 -3.11439 3.14047 0.02508 -0.00011 -3.11550 -0.00071 -3.13214 3.11436 -0.01708 -0.00050 -3.13220 3.11484 -0.01686 0.00009 -3.14127 3.13149 -0.00988 0.00051 -3.14131 3.13217 -0.00965 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000003 0.001602 0.000390 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.970522e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 2 3 3 3 4 5 5 6 6 6 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 16 17 17 17 18 19 20 20 21 21 22 22 23 23 24 24 25 7 37 8 12 4 8 13 16 13 16 7 9 10 11 8 26 27 28 29 30 31 32 33 34 35 36 14 15 38 18 39 19 40 41 18 19 20 42 43 21 22 23 44 24 45 25 46 25 47 48 1.4204 0.9659 1.4197 1.3866 1.3619 1.4593 1.3523 1.3225 1.3195 1.3618 1.5543 1.5392 1.5404 1.5424 1.5491 1.0967 1.0931 1.0927 1.0908 1.0938 1.0947 1.0936 1.0909 1.0937 1.0947 1.0904 1.3909 1.3935 1.079 1.3912 1.0831 1.3915 1.0839 1.0794 1.4024 1.4028 1.4839 1.0837 1.0839 1.4025 1.4025 1.3925 1.0843 1.3924 1.0842 1.3942 1.0843 1.3943 1.0843 1.084 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 7 8 4 4 8 3 13 7 7 7 9 9 10 1 1 1 6 6 8 2 2 2 3 3 7 6 6 6 28 28 29 6 6 6 31 31 32 6 6 6 34 34 35 2 2 14 3 3 5 12 12 18 12 12 19 4 4 5 18 18 19 14 14 17 15 15 17 17 17 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24 1 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 37 12 8 13 13 16 16 9 10 11 10 11 11 6 8 26 8 26 26 3 7 27 7 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 15 15 5 38 38 18 39 39 19 40 40 5 41 41 19 20 20 17 42 42 17 43 43 21 22 22 23 44 44 24 45 45 25 46 46 25 47 47 24 48 48 107.526 115.7196 121.9354 109.2429 128.4336 102.5446 102.7437 111.5539 110.8299 107.0648 109.7155 108.5335 109.0519 107.4869 110.1777 110.5957 114.5177 108.4135 105.6429 109.942 107.3344 110.8145 111.7804 105.4425 111.5683 111.5427 112.404 109.259 107.3753 108.2517 107.8545 112.0835 109.7741 111.0843 107.0116 108.2779 108.459 110.0714 110.858 111.1142 107.8119 108.6147 108.2722 118.6822 120.9227 120.3844 110.4927 122.7748 126.7312 119.6262 118.9134 121.4598 119.5608 119.8706 120.5686 114.9712 121.6845 123.3426 118.0934 120.9749 120.9316 121.176 119.3061 119.5123 121.1568 119.3247 119.5107 120.8945 120.7711 118.3344 120.8451 119.486 119.6515 120.8351 119.4814 119.6666 120.2323 119.6981 120.067 120.2424 119.6807 120.0745 119.5107 120.2448 120.2445 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 37 37 37 12 12 12 8 8 8 13 4 4 4 13 13 13 4 4 8 8 3 3 16 16 13 13 9 9 9 10 10 10 11 11 11 7 7 7 10 10 10 11 11 11 7 7 7 9 9 9 11 11 11 7 7 7 9 9 9 10 10 10 1 1 1 6 6 6 26 26 26 2 2 15 15 2 2 14 14 12 12 39 39 12 12 40 40 19 19 20 20 18 18 20 20 18 18 19 19 17 17 22 22 17 17 21 21 20 20 44 44 20 20 45 45 21 21 46 46 22 22 47 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 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 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 7 7 7 8 8 8 12 12 4 4 8 8 8 8 8 8 13 13 13 13 16 16 13 13 16 16 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 6 8 26 3 7 27 14 15 16 16 2 7 27 2 7 27 5 38 5 38 5 41 3 38 4 41 1 8 26 1 8 26 1 8 26 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 2 3 27 2 3 27 2 3 27 18 39 18 39 19 40 19 40 17 42 17 42 17 43 17 43 14 42 14 42 15 43 15 43 21 22 21 22 23 44 23 44 24 45 24 45 25 46 25 46 25 47 25 47 24 48 24 48 23 48 23 -164.6797 69.9186 -46.5036 66.4077 -171.8065 -49.7576 -108.6231 72.5589 -174.0942 -0.6823 79.2619 -39.8354 -161.24 -92.7896 148.1131 26.7085 0.641 -178.9718 173.5008 -6.112 0.53 -179.0154 -0.2936 179.3001 -0.164 179.373 -178.9539 -56.1899 61.4684 -56.3819 66.3821 -175.9595 62.4424 -174.7936 -57.1353 -52.8028 67.862 -172.4465 -176.0113 -55.3465 64.345 64.9202 -174.415 -54.7235 -66.0655 175.1594 55.211 57.5685 -61.2067 178.8449 176.3176 57.5424 -62.406 -179.9425 60.8659 -59.585 59.5117 -59.6799 179.8693 -59.9733 -179.1648 60.3843 -158.8161 -38.1869 79.6061 79.8869 -159.4838 -41.6908 -39.3383 81.291 -160.916 -178.8722 0.8683 -0.0477 179.6928 179.171 -0.8773 0.3731 -179.6752 -0.3976 178.7355 179.8687 -0.9982 -0.2624 178.7124 179.7862 -1.2389 0.5007 -178.6306 -179.429 1.4397 -0.1684 -179.1414 179.7613 0.7883 -138.3861 41.6735 41.6863 -138.2542 -179.901 1.6171 0.0408 -178.4411 179.9355 1.4375 -0.0064 -178.5044 -0.0405 -179.4585 178.4388 -0.9791 -0.0285 -179.4616 178.4668 -0.9663 0.005 -179.9817 179.4208 -0.5659 0.0292 -179.9841 179.46 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2139.3751984984 48 48 48 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 -0.0534001534 0.000000 3.611862 0.000000 2.726338 2.357577 0.000000 2.871838 3.104533 1.361861 0.000000 4.467175 4.267597 2.195250 2.263634 0.000000 2.400064 3.164284 3.861212 4.449798 6.008213 0.000000 1.420437 2.392881 2.491343 2.904944 4.620234 1.554297 0.000000 2.436274 1.419700 1.459257 2.467087 3.612123 2.610360 1.549124 0.000000 3.774655 2.937763 4.501252 5.186538 6.679202 1.539165 2.557858 3.069584 0.000000 2.853689 4.010419 4.284874 5.123642 6.231843 1.540362 2.547797 3.157172 2.518208 0.000000 2.843291 4.421085 4.969102 5.227130 7.046431 1.542389 2.490345 3.914223 2.501436 2.510526 0.000000 4.785940 1.386600 2.901156 3.794472 4.276212 4.360296 3.683681 2.376296 3.941045 4.941116 5.720725 0.000000 3.812326 3.285059 1.352254 2.212947 1.319535 4.985327 3.747345 2.532043 5.574630 5.114157 6.182777 3.295228 0.000000 5.624480 2.389265 3.358256 3.913152 4.133457 5.544125 4.638891 3.354418 5.168816 6.227473 6.797169 1.390909 3.519289 0.000000 5.471654 2.418776 3.779766 4.904876 5.045964 4.708178 4.394895 3.088756 4.132488 4.936281 6.187380 1.393525 3.914301 2.416047 0.000000 3.935450 4.106556 2.094264 1.322465 1.361813 5.670380 4.150652 3.498789 6.412404 6.166496 6.485362 4.456156 2.094873 4.289109 5.490621 0.000000 7.404017 4.191090 5.105711 5.980945 5.505339 7.013554 6.428009 4.988564 6.432987 7.310854 8.445313 2.804766 4.789246 2.433503 2.433889 6.137331 0.000000 6.886597 3.662534 4.472583 5.088873 4.800325 6.755561 5.935758 4.554994 6.281576 7.287724 8.079365 2.404830 4.284224 1.391204 2.783489 5.217880 1.402352 0.000000 6.760988 3.682021 4.792792 5.880000 5.597483 6.091337 5.747079 4.362248 5.466116 6.224610 7.576145 2.406513 4.608278 2.783549 1.391460 6.235602 1.402802 2.405663 0.000000 8.833612 5.674922 6.460115 7.307772 6.555031 8.456770 7.896159 6.434929 7.838583 8.669257 9.905028 4.288608 5.969766 3.793970 3.794068 7.307291 1.483857 2.512039 2.511890 0.000000 9.752240 6.511623 7.555991 8.484411 7.837350 9.085710 8.731759 7.331928 8.299190 9.229950 10.537460 5.153799 7.140501 4.871626 4.401885 8.586719 2.511144 3.690192 3.047810 1.402472 0.000000 9.460917 6.500721 6.899866 7.613241 6.544384 9.390613 8.654158 7.150553 8.917347 9.602953 10.826011 5.146627 6.216873 4.396660 4.867132 7.372484 2.509675 3.046007 3.688477 1.402546 2.408575 0.000000 11.085445 7.883326 8.819906 9.722633 8.904792 10.464559 10.098581 8.675470 9.680499 10.562288 11.923975 6.515097 8.300552 6.139383 5.773434 9.720449 3.792072 4.868533 4.401144 2.430733 1.392466 2.782361 0.000000 10.830058 7.874242 8.264688 8.972357 7.790944 10.730413 10.031549 8.522733 10.215452 10.889918 12.179752 6.509341 7.520755 5.769496 6.135608 8.666373 3.790990 4.400065 4.866895 2.430633 2.782162 1.392417 2.408930 0.000000 11.580993 8.488442 9.138166 9.945127 8.889840 11.222308 10.691452 9.209609 10.563138 11.331203 12.688216 7.102133 8.472533 6.522988 6.522878 9.761311 4.297404 5.161155 5.160703 2.813548 2.416174 2.416272 1.394235 1.394257 0.000000 2.077586 2.425106 2.865763 2.872321 4.908165 2.166902 1.096700 2.125731 2.791244 3.484117 2.670180 3.798779 4.213330 4.546142 4.745461 4.194371 6.592614 5.917723 6.071506 8.073490 8.936464 8.809697 10.307680 10.197881 10.883508 0.000000 2.877486 2.076835 2.042965 3.294868 3.899043 2.761368 2.199901 1.093079 3.188282 2.763357 4.223479 2.600536 2.636450 3.754845 2.794839 4.117658 4.872889 4.740221 4.023592 6.250462 7.050753 7.023650 8.372077 8.349363 8.955423 3.037311 0.000000 4.081609 2.825948 4.635864 5.106128 6.793006 2.190499 2.766503 3.308295 1.092739 3.482557 2.796385 3.891790 5.802388 4.931175 4.346074 6.369899 6.432101 6.102978 5.645226 7.851131 8.348690 8.904633 9.733214 10.214035 10.591386 2.555870 3.725070 0.000000 4.159545 2.531276 4.275062 5.174075 6.356666 2.199678 2.896246 2.827823 1.090775 2.753183 3.474171 3.218002 5.164568 4.534425 3.154374 6.290032 5.501572 5.509621 4.450363 6.868943 7.279146 7.989997 8.652701 9.258764 9.557940 3.268384 2.717177 1.759478 0.000000 4.555149 4.001894 5.544223 6.239658 7.716450 2.162410 3.495879 4.108136 1.093798 2.779709 2.678385 4.905839 6.583282 6.157101 4.911251 7.469479 7.231850 7.198619 6.173764 8.580711 8.904576 9.731739 10.262523 10.988013 11.232796 3.743409 4.089494 1.771765 1.765727 0.000000 3.310738 3.715845 4.011314 5.077669 5.844323 2.199742 2.866481 2.896998 2.767396 1.094664 3.483511 4.380256 4.624291 5.703234 4.151801 6.001441 6.502670 6.626631 5.354669 7.800540 8.328559 8.739682 9.632425 9.990240 10.398360 3.864926 2.170072 3.765966 2.551777 3.139724 0.000000 3.824952 4.847271 5.358677 6.189478 7.315155 2.169887 3.495027 4.163966 2.761321 1.093579 2.720406 5.733636 6.174993 7.068163 5.583561 7.255071 8.005585 8.084423 6.830085 9.325185 9.755629 10.342687 11.074037 11.594733 11.933447 4.308866 3.736286 3.782899 3.079682 2.573689 1.759166 0.000000 2.489696 4.590131 4.304983 5.024984 6.057738 2.184470 2.763494 3.479443 3.478114 1.090939 2.778907 5.551262 5.062563 6.750239 5.642728 5.971178 7.923129 7.832972 6.903895 9.274448 9.928107 10.101510 11.241466 11.395075 11.922748 3.751388 3.124772 4.336965 3.765444 3.779462 1.771301 1.772442 0.000000 3.832949 5.178363 5.917765 6.277127 8.019225 2.175548 3.457029 4.757721 2.730802 2.745421 1.093699 6.399886 7.081741 7.557305 6.694558 7.529587 9.031203 8.784690 8.058570 10.460391 10.974743 11.465435 12.352914 12.790912 13.203632 3.684131 4.908327 3.146346 3.719063 2.447212 3.743323 2.498896 3.127876 0.000000 3.247750 4.419930 5.156862 5.204649 7.224849 2.186244 2.734604 4.166538 2.744449 3.474750 1.094692 5.768882 6.460759 6.705165 6.412467 6.505403 8.536358 8.032964 7.792335 10.009566 10.669018 10.913177 12.061415 12.277878 12.809936 2.451065 4.702708 2.591410 3.779577 3.006139 4.344477 3.730582 3.787682 1.768333 0.000000 2.494739 4.981096 5.027225 5.158997 6.939848 2.186239 2.725888 4.215186 3.465702 2.763083 1.090408 6.292489 6.190429 7.315154 6.808044 6.335159 9.027272 8.615779 8.191088 10.488495 11.202971 11.322761 12.580523 12.687353 13.272647 3.005987 4.514979 3.796024 4.339076 3.694749 3.792133 3.069235 2.584868 1.773843 1.770831 0.000000 0.965866 3.761391 2.471273 2.194603 3.930404 3.228767 1.943407 2.661916 4.473523 3.794580 3.597844 4.881368 3.536595 5.500176 5.740866 3.195882 7.436545 6.770169 6.964127 8.847429 9.867779 9.354018 11.177191 10.726292 11.571897 2.235695 3.295763 4.610354 4.812579 5.336101 4.152824 4.784421 3.418467 4.644159 3.783973 3.213718 0.000000 4.372190 3.548266 2.138392 3.240112 2.146766 5.204976 4.210697 2.855295 5.675623 5.087529 6.541551 3.276583 1.079048 3.652744 3.499787 3.152913 4.362198 4.174605 4.036579 5.452150 6.540547 5.752536 7.668717 7.008806 7.878499 4.827410 2.546363 6.041575 5.099588 6.613576 4.396914 6.081719 5.106633 7.335143 6.936175 6.612816 4.293029 0.000000 5.487493 2.594056 3.288012 3.450032 3.962218 5.673242 4.584639 3.502816 5.425247 6.534818 6.761014 2.136487 3.615005 1.083128 3.388944 3.815064 3.421370 2.163671 3.866489 4.673966 5.802033 5.091030 7.013483 6.437366 7.291343 4.283916 4.162234 5.033946 4.984065 6.460395 6.162382 7.423975 6.974506 7.608879 6.534784 7.216379 5.208955 4.040892 0.000000 5.222719 2.657686 4.028911 5.243865 5.531311 4.143584 4.154667 3.056336 3.535828 4.163629 5.647346 2.149693 4.281775 3.395811 1.083873 5.954279 3.416628 3.867338 2.155216 4.665780 5.084560 5.791119 6.429055 7.001368 7.280362 4.667055 2.506618 3.983228 2.481819 4.179658 3.320870 4.693042 4.950875 6.027891 6.009111 6.293855 5.664587 3.799967 4.277366 0.000000 4.630538 5.017674 3.134924 2.100854 2.153037 6.508005 4.962331 4.487026 7.285519 7.078830 7.164586 5.387655 3.136224 5.059536 6.488922 1.079411 6.963236 5.937936 7.186615 8.067420 9.388553 8.009477 10.474407 9.258285 10.421651 4.862641 5.167484 7.156482 7.240921 8.339297 6.995548 8.160099 6.820856 8.238240 7.090342 6.939207 3.770195 4.165251 4.427852 6.995314 0.000000 7.643819 4.528303 5.144092 5.552231 5.138828 7.675025 6.751786 5.413184 7.229127 8.275583 8.937414 3.383468 4.880728 2.141476 3.867057 5.509089 2.153699 1.083743 3.390870 2.720027 3.949206 2.817966 4.918969 4.066560 4.972250 6.633487 5.691899 6.960321 6.512629 8.165249 7.649049 9.101134 8.778436 9.687118 8.814537 9.444960 7.419601 4.873618 2.487098 4.950855 6.070871 0.000000 7.431006 4.556809 5.620735 6.792676 6.396375 6.608608 6.449219 5.113904 5.937762 6.540735 8.114094 3.385822 5.360288 3.867324 2.142041 7.134750 2.154222 3.391001 1.083909 2.719526 2.816290 3.949485 4.064798 4.918523 4.970977 6.875986 4.591579 6.243933 4.864883 6.507582 5.588151 7.029586 7.244930 8.489678 8.424208 8.742036 7.722006 4.635973 4.950203 2.473649 8.113377 4.291599 0.000000 9.532822 6.248100 7.555340 8.544123 8.129550 8.615067 8.431825 7.123675 7.704655 8.753244 10.043399 4.966048 7.293888 4.922053 4.067539 8.806137 2.718282 3.947077 2.819385 2.153960 1.084271 3.393207 2.146737 3.866200 3.395567 8.646419 6.804781 7.775969 6.673748 8.213378 7.870602 9.182816 9.532184 10.392554 10.186293 10.774918 9.740757 6.686844 5.901714 4.598531 9.666041 4.403919 2.426326 0.000000 8.984016 6.227790 6.328486 6.924810 5.724964 9.171691 8.281798 6.778509 8.847222 9.425940 10.571154 4.952485 5.569105 4.057111 4.913946 6.551748 2.715702 2.815279 3.944368 2.153951 3.393145 1.084240 3.866379 2.146828 3.395713 8.411572 6.739214 8.809796 7.987630 9.739536 8.610138 10.248717 9.833634 11.291522 10.637299 10.988331 8.782576 5.214094 4.600888 5.890234 7.115204 2.428324 4.405026 4.292473 0.000000 11.832863 8.602901 9.679798 10.625959 9.883522 11.041652 10.800290 9.423333 10.165170 11.100915 12.489717 7.265982 9.211998 6.998218 6.421538 10.690102 4.657164 5.785053 5.077179 3.408973 2.147283 3.866649 1.084330 3.393670 2.152797 11.022547 9.073628 10.238264 9.125309 10.655270 10.164735 11.526555 11.831819 12.841473 12.641808 13.193643 11.984938 8.545211 7.897583 6.965418 11.472360 5.888335 4.588789 2.466142 4.950700 0.000000 11.400531 8.587966 8.760421 9.375074 8.029795 11.485091 10.686540 9.169168 11.057883 11.646811 12.920493 7.256630 7.924664 6.415026 6.992233 8.927781 4.655489 5.075140 5.782712 3.408770 3.866419 2.147026 3.393688 1.084297 2.152869 10.838974 9.031970 11.042278 10.128486 11.873557 10.757199 12.400808 12.085467 13.582347 13.007786 13.372384 11.224156 7.460704 6.972216 7.884209 9.424977 4.590726 5.888172 4.950488 2.466021 4.292950 0.000000 12.647267 9.572444 10.189465 10.984597 9.856338 12.293636 11.770746 10.284275 11.624186 12.374714 13.763825 8.186137 9.483393 7.590915 7.590769 10.753882 5.381412 6.220463 6.219972 3.897556 3.399175 3.399231 2.154414 2.154430 1.084009 11.966598 10.013571 11.656487 10.611218 12.273807 11.426546 12.961300 12.961680 14.267865 13.890292 14.348389 12.632001 8.874529 8.333953 8.322419 11.384451 5.968509 5.967136 4.290660 4.290780 2.483527 2.483648 0.000000 C20H23N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.2328999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;3;4;5;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nO0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.4941,.7332,.4578;-1.3514,-.41,-.9069;-1.9026,1.5585,.2677;-2.4563,2.4725,-.5766;-.9857,3.4743,.8226;-4.1074,-1.6062,.0863;-3.6343,-.1608,-.2344;-2.1569,.1281,.1311;-3.2179,-2.6578,-.6007;-4.1234,-1.8525,1.6068;-5.5426,-1.7447,-.4614;.0152,-.4052,-.6719;-1.0239,2.1817,1.085;.8127,.4807,-1.3886;.5872,-1.2853,.2447;-1.879,3.6003,-.1975;2.7898,-.3827,-.2628;2.189,.4857,-1.1856;1.964,-1.268,.4458;4.2569,-.3649,-.0406;4.9782,-1.5592,.1014;4.9567,.8484,.0338;6.3546,-1.5412,.3119;6.3331,.8667,.2435;7.038,-.3281,.3838;-3.7069,-.0049,-1.3176;-1.889,-.3087,1.0966;-3.1288,-2.4689,-1.6733;-2.2081,-2.6811,-.189;-3.6592,-3.6491,-.4629;-3.1175,-1.8298,2.038;-4.5394,-2.8418,1.8169;-4.7322,-1.106,2.1189;-5.9258,-2.749,-.26;-5.563,-1.5895,-1.5448;-6.2112,-1.0178,.0008;-4.366,1.6122,.0785;-.4475,1.6575,1.8316;.3436,1.1508,-2.0986;-.0416,-1.9757,.7949;-2.115,4.5435,-.6665;2.8078,1.1637,-1.7617;2.4025,-1.9396,1.1749;4.4601,-2.5083,.0217;4.414,1.7833,-.0492;6.8952,-2.476,.4104;6.854,1.8155,.3066;8.1095,-.3139,.5473; 0.4548667 0.1038835 0.0897535 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= 688 RedAO= T EigKep= 1.77D-06 NBF= 688 NBsUse= 685 1.00D-06 EigRej= 9.28D-07 NBFU= 685 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= 706 706 706 706 706 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1091.00945141258 -1091.00945141 1 1.086342844940e+03 -6.816936604566e+03 2.500262509869e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830119088 LenY= 2829610006 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= 48. Will process 49 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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. 14935 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2831155200 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= 740000000 NMat= 144 IRICut= 360 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= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 72.12% of shell-pairs survive, threshold= 0.20 IRatSp=72. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 5.36D-14 1.00D-09 XBig12= 3.50D+02 1.15D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 5.36D-14 1.00D-09 XBig12= 6.92D+01 1.46D+00. 144 vectors produced by pass 2 Test12= 5.36D-14 1.00D-09 XBig12= 6.36D-01 7.39D-02. 144 vectors produced by pass 3 Test12= 5.36D-14 1.00D-09 XBig12= 2.50D-03 5.25D-03. 144 vectors produced by pass 4 Test12= 5.36D-14 1.00D-09 XBig12= 5.48D-06 2.25D-04. 127 vectors produced by pass 5 Test12= 5.36D-14 1.00D-09 XBig12= 8.72D-09 1.12D-05. 42 vectors produced by pass 6 Test12= 5.36D-14 1.00D-09 XBig12= 1.16D-11 2.47D-07. 3 vectors produced by pass 7 Test12= 5.36D-14 1.00D-09 XBig12= 1.93D-14 1.14D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 892 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 266.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 358.762 5.698 255.571 18.054 -13.509 185.396 464.126 9.946 409.648 37.062 -36.332 316.157 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT79434.100S Wed Jul 7 13:04:55 2021 -19.16486 -19.12794 -14.41361 -14.35553 -14.31936 -10.29296 -10.25521 -10.24642 -10.23863 -10.23495 -10.20004 -10.19690 -10.19447 -10.19391 -10.19355 -10.19211 -10.18952 -10.18528 -10.18498 -10.18472 -10.18438 -10.18370 -10.16052 -10.16027 -10.15557 -1.10946 -1.07812 -1.03633 -0.91956 -0.88598 -0.86547 -0.85776 -0.82787 -0.79472 -0.77115 -0.75920 -0.75760 -0.72344 -0.69216 -0.68809 -0.66962 -0.64993 -0.64310 -0.63939 -0.61319 -0.60848 -0.59358 -0.56870 -0.55739 -0.54467 -0.53877 -0.52823 -0.50129 -0.49673 -0.49070 -0.47697 -0.46596 -0.46273 -0.45849 -0.45537 -0.45285 -0.44405 -0.43865 -0.43284 -0.43083 -0.42920 -0.41744 -0.40150 -0.39051 -0.38833 -0.38202 -0.37817 -0.37582 -0.36997 -0.36772 -0.35692 -0.35367 -0.35127 -0.33612 -0.33287 -0.32266 -0.31961 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1.89986 1.91297 1.91921 1.92675 1.92845 1.93650 1.93975 1.94316 1.95647 1.95879 1.97370 1.98100 1.98637 1.99116 2.00411 2.00878 2.01383 2.01571 2.02968 2.03193 2.04204 2.04764 2.04955 2.06983 2.08583 2.08781 2.09297 2.10736 2.11156 2.12423 2.13718 2.13975 2.16482 2.18883 2.19328 2.20319 2.21988 2.22681 2.23292 2.24205 2.24760 2.25753 2.29549 2.29981 2.30564 2.33046 2.33726 2.34248 2.37010 2.38375 2.38849 2.39147 2.39512 2.41681 2.42102 2.42509 2.43635 2.43729 2.44347 2.45635 2.46042 2.46993 2.48649 2.51856 2.52657 2.53908 2.54541 2.55012 2.55539 2.56536 2.57825 2.58647 2.59277 2.60386 2.60972 2.61937 2.62454 2.63790 2.65126 2.66192 2.66357 2.66509 2.67133 2.67614 2.69079 2.69315 2.70732 2.71062 2.71362 2.72139 2.73086 2.74310 2.74959 2.75231 2.75828 2.76570 2.77452 2.77898 2.78248 2.79141 2.79488 2.80330 2.81298 2.81941 2.82153 2.83371 2.83602 2.85085 2.85846 2.86448 2.87102 2.87530 2.88255 2.90353 2.91636 2.92708 2.92937 2.93163 2.94498 2.94940 2.95558 2.96655 2.99072 3.00882 3.01735 3.03069 3.03994 3.05474 3.07488 3.08431 3.09117 3.10243 3.11867 3.12607 3.14163 3.18559 3.19342 3.19953 3.21016 3.21676 3.22950 3.24601 3.25812 3.27312 3.29307 3.33100 3.35963 3.36313 3.37217 3.39125 3.42263 3.46248 3.49108 3.51445 3.52453 3.54733 3.56348 3.57854 3.62829 3.64579 3.65092 3.67622 3.68446 3.72890 3.77551 3.78816 3.79907 3.80479 3.80581 3.82484 3.84028 3.86009 3.87912 3.93833 3.95023 3.96555 3.97724 4.00674 4.01722 4.03311 4.05213 4.14152 4.14448 4.16151 4.16532 4.17323 4.19813 4.24327 4.27655 4.29283 4.34949 4.47841 4.48066 4.66381 4.79629 4.82415 4.85580 5.06643 5.15093 5.26844 5.42658 5.45205 5.49374 5.67746 5.82679 23.57052 23.72247 23.77508 23.80245 23.82122 23.92564 23.93546 23.94394 23.95087 23.95784 23.97249 23.98271 23.99165 24.00058 24.03677 24.07459 24.09198 24.09645 24.17401 24.19000 35.48397 35.53045 35.67889 49.96880 49.98485 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.232531 0.140387 0.087639 0.003508 -0.108625 0.341224 -0.156557 -0.809678 -0.488795 -0.448849 -0.538058 -0.279262 -0.023442 -0.276401 0.135059 -0.029122 0.968215 -0.450367 -0.487261 1.371581 -0.598869 -0.745527 -0.214662 -0.235722 -0.302659 0.186381 0.142528 0.154461 0.135912 0.142904 0.123624 0.143370 0.174377 0.138393 0.137127 0.168656 0.276905 0.149309 0.138548 0.129553 0.140875 0.128337 0.126722 0.126122 0.133137 0.126624 0.127028 0.127884 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O N N N C C C C C C C C C C C C C C C C C C C C 0.044374 0.140387 0.087639 0.003508 -0.108625 0.341224 0.029824 -0.667150 -0.055519 -0.007478 -0.093883 -0.279262 0.125867 -0.137853 0.264612 0.111752 0.968215 -0.322030 -0.360539 1.371581 -0.472747 -0.612390 -0.088038 -0.108694 -0.174775 0.00000 7.14416038e-01 -7.16009590e-01 9.75177366e-02 3.58761693e+02 5.69831729e+00 2.55571376e+02 1.80542866e+01 -1.35093256e+01 1.85395790e+02 -1.7668 -0.0003 0.0004 0.0008 1.2036 2.8456 15.0007 21.4426 25.9682 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.9902 21.4368 25.9636 40.9306 55.9355 73.0385 76.1554 83.4385 101.3284 113.1129 156.1007 193.2345 221.8814 223.1745 244.0610 263.0285 280.8963 302.0042 305.4194 322.1816 322.8398 369.2929 390.5662 395.0643 411.0769 415.1810 428.2394 429.6925 472.9970 502.4841 522.6639 533.0163 548.9593 564.1248 606.6676 623.1246 632.9715 652.9805 675.6296 697.7804 712.4016 730.9512 745.2123 761.1114 784.2066 820.6305 839.8677 843.9178 857.8525 864.5586 871.4620 907.5429 912.5526 934.3379 946.2039 947.6344 968.1413 972.9987 974.9033 984.3246 987.6936 1005.4791 1010.1098 1014.0626 1023.8343 1032.9779 1039.0025 1041.4847 1042.4928 1064.9351 1096.3066 1106.7797 1108.5493 1135.3032 1162.8368 1191.8918 1192.8461 1197.8711 1211.6648 1216.4612 1221.4138 1241.7072 1254.9640 1266.9216 1297.0551 1304.9732 1305.4786 1310.2454 1320.5626 1325.3511 1332.3642 1360.1575 1374.9657 1397.1086 1402.4836 1405.3848 1410.5759 1419.9117 1432.6932 1444.0825 1448.9187 1477.9996 1483.8067 1487.5462 1495.0882 1511.5105 1512.3074 1519.3964 1527.9912 1540.4946 1546.4331 1603.9366 1621.1193 1641.9212 1645.9540 3018.5521 3020.0229 3023.3075 3032.0070 3064.5361 3076.8134 3080.1183 3092.1912 3111.0275 3112.9126 3118.0865 3158.5014 3163.9278 3169.8883 3173.7356 3176.5916 3180.6703 3186.6325 3189.9041 3196.4311 3245.1442 3250.7877 3770.7996 4.7950 3.9589 4.0858 4.9390 4.9041 4.4011 3.8779 4.5624 4.7776 5.5425 5.5936 3.4441 3.9559 2.5042 1.6148 1.5729 1.1648 2.4422 4.9132 5.0008 1.8798 4.8528 2.5479 2.6301 5.2413 2.9224 3.5553 3.2549 2.9820 5.2617 1.5952 1.9753 2.6649 2.6034 5.7942 3.5693 5.7753 6.7743 3.2267 5.0029 1.7240 5.7034 3.2569 3.2414 2.4024 3.7688 1.2940 4.3924 1.2761 1.4791 1.8630 1.4048 2.2220 1.4379 1.7140 1.6913 1.3906 6.3088 1.2133 1.3612 1.3778 1.2921 5.9803 5.7735 5.7892 3.5232 2.0986 1.7035 2.3167 1.9317 3.5963 2.7268 1.6481 1.3348 1.9428 1.1251 1.4064 1.6394 1.4514 1.2207 2.3351 2.5048 3.3853 2.3651 4.2040 3.3022 2.6615 1.6762 2.7872 1.6667 1.7515 1.5000 3.4366 1.6430 1.2633 1.2270 1.2592 1.7631 2.7281 1.4559 1.7794 2.3073 1.0483 1.0460 1.0447 1.0596 1.0631 2.0942 1.0692 3.6416 2.7312 5.6154 6.1848 5.4263 5.7758 1.0716 1.0420 1.0436 1.0397 1.0857 1.0988 1.1005 1.1008 1.0995 1.1002 1.0993 1.0853 1.0875 1.0879 1.0904 1.0895 1.0938 1.0946 1.0982 1.0948 1.0964 1.1011 1.0663 0.0006 0.0011 0.0016 0.0049 0.0090 0.0138 0.0133 0.0187 0.0289 0.0418 0.0803 0.0758 0.1147 0.0735 0.0567 0.0641 0.0541 0.1312 0.2700 0.3058 0.1154 0.3899 0.2290 0.2419 0.5218 0.2968 0.3842 0.3541 0.3931 0.7828 0.2568 0.3306 0.4732 0.4881 1.2564 0.8165 1.3633 1.7018 0.8678 1.4352 0.5155 1.7954 1.0657 1.1063 0.8705 1.4954 0.5378 1.8431 0.5533 0.6514 0.8336 0.6817 1.0902 0.7396 0.9041 0.8949 0.7680 3.5190 0.6794 0.7770 0.7919 0.7697 3.5951 3.4980 3.5755 2.2150 1.3348 1.0887 1.4835 1.2908 2.5466 1.9680 1.1933 1.0136 1.5478 0.9417 1.1791 1.3859 1.2555 1.0643 2.0525 2.2755 3.1413 2.2367 4.1671 3.3132 2.6725 1.6954 2.8637 1.7249 1.8319 1.6350 3.8279 1.8895 1.4641 1.4279 1.4761 2.0944 3.2993 1.7889 2.2010 2.9696 1.3598 1.3638 1.3758 1.4263 1.4326 2.8485 1.4708 5.0917 3.8483 8.5115 9.5765 8.6191 9.2192 5.7528 5.5995 5.6201 5.6313 6.0073 6.1287 6.1516 6.2014 6.2696 6.2816 6.2974 6.3794 6.4142 6.4408 6.4713 6.4776 6.5196 6.5491 6.5838 6.5903 6.8025 6.8559 8.9329 0.0738 0.0585 0.0865 0.1880 0.7852 0.0981 0.0875 2.3036 0.3039 0.7788 0.7544 1.4346 0.2184 0.3466 0.3942 0.7127 0.0390 0.3118 0.3943 2.1108 0.7273 3.8029 0.9042 1.2116 3.6133 0.7552 2.5746 1.8449 0.1575 16.9110 55.1037 74.6524 22.8147 32.9962 0.8453 22.3172 2.6704 1.0365 40.0214 2.9483 39.2567 1.4396 24.5496 23.8583 26.4627 35.3796 0.1814 4.4396 0.1658 11.9590 42.6021 4.5427 7.6401 1.7737 0.2469 0.2373 5.1086 7.6119 0.1205 0.1640 0.6204 0.1132 110.4889 9.2479 24.5138 52.6179 3.8439 5.2684 108.0723 9.7636 11.8793 15.7116 4.5239 6.0843 37.4370 1.3604 105.5100 10.5425 46.3801 0.1346 16.3041 144.0482 27.9089 18.1879 1.6607 6.2446 44.3731 14.2371 0.6961 2.6978 0.7909 0.7147 12.3622 4.8340 8.4596 4.3033 9.5738 9.7814 2.4123 10.9180 48.7524 3.3824 1.1701 5.0350 2.7821 4.3109 7.8233 87.9895 19.1455 49.2997 70.9527 0.4967 2.8688 14.6411 11.0660 10.0596 50.7378 1.7300 30.0415 18.1653 24.6980 29.1479 64.7358 37.0772 11.1325 23.7397 5.2816 0.8401 16.2872 7.2995 2.4054 21.1487 9.7878 15.3570 1.9574 2.6755 1.1582 101.8962 -0.01 -0.07 0.10 0.01 0.09 -0.00 -0.06 0.07 -0.01 -0.15 0.05 0.02 -0.11 0.11 -0.06 0.08 -0.04 -0.02 0.01 -0.00 0.03 0.00 0.06 0.00 0.08 0.03 -0.13 0.18 -0.13 -0.04 0.06 -0.06 0.05 0.01 0.07 0.01 -0.04 0.11 -0.06 0.03 0.01 -0.02 -0.02 0.09 0.05 -0.18 0.07 -0.01 0.01 0.00 0.01 0.04 -0.02 -0.02 -0.02 0.05 0.05 0.01 -0.04 0.01 -0.03 -0.06 0.06 0.05 -0.06 -0.04 -0.03 -0.10 0.06 0.05 -0.10 -0.05 0.01 -0.12 0.00 -0.04 0.05 0.04 0.03 0.08 0.00 0.01 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Gaussian 16 7-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C20H23N3O2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.2328999999998 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oldchk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RR/gas/CONF56/opt- #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 bitertanol_RR CONF56 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;3;4;5;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nO0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.4941,.7332,.4578;-1.3514,-.41,-.9069;-1.9026,1.5585,.2677;-2.4563,2.4725,-.5766;-.9857,3.4743,.8226;-4.1074,-1.6062,.0863;-3.6343,-.1608,-.2344;-2.1569,.1281,.1311;-3.2179,-2.6578,-.6007;-4.1234,-1.8525,1.6068;-5.5426,-1.7447,-.4614;.0152,-.4052,-.6719;-1.0239,2.1817,1.085;.8127,.4807,-1.3886;.5872,-1.2853,.2447;-1.879,3.6003,-.1975;2.7898,-.3827,-.2628;2.189,.4857,-1.1856;1.964,-1.268,.4458;4.2569,-.3649,-.0406;4.9782,-1.5592,.1014;4.9567,.8484,.0338;6.3546,-1.5412,.3119;6.3331,.8667,.2435;7.038,-.3281,.3838;-3.7069,-.0049,-1.3176;-1.889,-.3087,1.0966;-3.1288,-2.4689,-1.6733;-2.2081,-2.6811,-.189;-3.6592,-3.6491,-.4629;-3.1175,-1.8298,2.038;-4.5394,-2.8418,1.8169;-4.7322,-1.106,2.1189;-5.9258,-2.749,-.26;-5.563,-1.5895,-1.5448;-6.2112,-1.0178,.0008;-4.366,1.6122,.0785;-.4475,1.6575,1.8316;.3436,1.1508,-2.0986;-.0416,-1.9757,.7949;-2.115,4.5435,-.6665;2.8078,1.1637,-1.7617;2.4025,-1.9396,1.1749;4.4601,-2.5083,.0217;4.414,1.7833,-.0492;6.8952,-2.476,.4104;6.854,1.8155,.3066;8.1095,-.3139,.5473; 0.4548667 0.1038835 0.0897535 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= 688 RedAO= T EigKep= 1.77D-06 NBF= 688 NBsUse= 685 1.00D-06 EigRej= 9.28D-07 NBFU= 685 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= 706 705 706 706 706 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1091.00945141254 -1091.00945141264 -0.000000000095 -1091.00945141 2 1.086342845730e+03 -6.816936609649e+03 2.500262514161e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830119088 LenY= 2829610006 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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3.42263 3.46248 3.49108 3.51445 3.52453 3.54733 3.56348 3.57854 3.62829 3.64579 3.65092 3.67622 3.68446 3.72890 3.77551 3.78816 3.79907 3.80479 3.80581 3.82484 3.84028 3.86009 3.87912 3.93833 3.95023 3.96555 3.97724 4.00674 4.01722 4.03311 4.05213 4.14152 4.14448 4.16151 4.16532 4.17323 4.19813 4.24327 4.27655 4.29283 4.34949 4.47841 4.48066 4.66381 4.79629 4.82415 4.85580 5.06643 5.15093 5.26844 5.42658 5.45205 5.49374 5.67746 5.82679 23.57052 23.72247 23.77508 23.80245 23.82122 23.92564 23.93546 23.94394 23.95087 23.95784 23.97249 23.98271 23.99165 24.00058 24.03677 24.07459 24.09198 24.09645 24.17401 24.19000 35.48397 35.53045 35.67889 49.96880 49.98485 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.232531 0.140387 0.087639 0.003508 -0.108625 0.341224 -0.156557 -0.809678 -0.488795 -0.448849 -0.538058 -0.279262 -0.023442 -0.276401 0.135059 -0.029122 0.968215 -0.450367 -0.487261 1.371581 -0.598869 -0.745527 -0.214662 -0.235722 -0.302659 0.186381 0.142528 0.154461 0.135912 0.142904 0.123624 0.143370 0.174377 0.138393 0.137127 0.168656 0.276905 0.149308 0.138548 0.129553 0.140875 0.128337 0.126722 0.126122 0.133137 0.126624 0.127028 0.127884 -0.00000 1.8159 -1.8199 0.2479 2.5828 -146.4587 -149.0388 -153.5765 1.1398 2.7835 -8.4299 3.2326 0.6525 -3.8852 1.1398 2.7835 -8.4299 93.2821 -10.8490 -3.3847 -8.8194 -2.2768 -0.5336 -26.0607 3.2138 -20.1510 -1.2211 -12399.9306 -2735.4143 -679.9956 -14.3069 193.9843 -115.3744 -137.4436 -9.3510 -5.2501 -2407.4044 -2427.1976 -601.0911 -37.5764 24.0037 13.2007 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES16 PAULAPLA 2021-07-07T00:00:00.000 0 Wavefunction bitertanol_RR CONF56 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1091.0094514 RMSD=8.838e-09 Dipole=0.7333276,-0.4094504,0.5719724 Quadrupole=2.2683893,-7.339801,5.0714116,2.3824695,0.9278641,-1.597889 PG=C01 [X(C20H23N3O2)] 0 -4.5028858223 0.5856223761 -0.1579372642 0 -1.3036630502 -1.0820140639 -0.3297273036 0 -1.9338473201 1.1170582755 -0.8999179708 0 -2.4988266495 1.1398769939 -2.1388462768 0 -1.0839892153 2.8878545716 -1.8802976813 0 -4.0407248628 -1.308374911 1.2418800379 0 -3.604730575 -0.5055685237 -0.0155982001 0 -2.1433358775 0.0068479432 0.023650409 0 -3.1083649107 -2.5055508265 1.4997654921 0 -4.0770776351 -0.4006418159 2.4858306156 0 -5.4610654867 -1.8433659274 0.9673234294 0 0.0576561683 -0.8656613903 -0.1791952993 0 -1.0888289518 2.1654840222 -0.7760653946 0 0.8416084861 -0.7264543313 -1.3196636863 0 0.6386921526 -0.8126022878 1.0863057063 0 -1.9620800209 2.220880556 -2.6794459382 0 2.8225916819 -0.4656348754 0.0694425886 0 2.2132534638 -0.5322844303 -1.1918490787 0 2.0104676648 -0.6112256796 1.2039517339 0 4.2841882579 -0.2458424215 0.2008172949 0 5.0377509912 -0.9592745104 1.144260494 0 4.946454353 0.6825363573 -0.6156701623 0 6.4089327216 -0.7507230113 1.2680650621 0 6.3176965224 0.8908078716 -0.4926152458 0 7.0548564199 0.1752814814 0.4500242759 0 -3.6622430543 -1.1687852608 -0.8871409791 0 -1.880275171 0.3957921374 1.0107389201 0 -3.0054000049 -3.1327123366 0.6108638597 0 -2.1059073951 -2.1952226812 1.7973666378 0 -3.5226783966 -3.1185192141 2.3053763883 0 -3.0802819991 -0.04420952 2.7644759074 0 -4.4674093646 -0.9599274879 3.3406734277 0 -4.7167541767 0.4673290096 2.3197338132 0 -5.8181567794 -2.4183542763 1.8264232848 0 -5.4664102675 -2.5055277694 0.0956214456 0 -6.1591130974 -1.0267498595 0.7806198895 0 -4.3939586687 0.9374268055 -1.0508340907 0 -0.5108991518 2.3476141922 0.116778392 0 0.3659093233 -0.776557785 -2.2914492758 0 0.020675151 -0.9273461726 1.9692941246 0 -2.2171468141 2.5417511213 -3.6780000761 0 2.8220893399 -0.4450939407 -2.084158563 0 2.455286324 -0.5495981318 2.190458985 0 4.5493653713 -1.6998754415 1.7676653635 0 4.3780341633 1.2619166696 -1.3345531357 0 6.975018781 -1.318931886 1.9977611127 0 6.8091898899 1.6195228693 -1.1275239283 0 8.1223377648 0.3375818978 0.5460281258 Gaussian 16 7-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C20H23N3O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.2328999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;3;4;5;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nO0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.5029,.5856,-.1579;-1.3037,-1.082,-.3297;-1.9338,1.1171,-.8999;-2.4988,1.1399,-2.1388;-1.084,2.8879,-1.8803;-4.0407,-1.3084,1.2419;-3.6047,-.5056,-.0156;-2.1433,.0068,.0237;-3.1084,-2.5056,1.4998;-4.0771,-.4006,2.4858;-5.4611,-1.8434,.9673;.0577,-.8657,-.1792;-1.0888,2.1655,-.7761;.8416,-.7265,-1.3197;.6387,-.8126,1.0863;-1.9621,2.2209,-2.6794;2.8226,-.4656,.0694;2.2133,-.5323,-1.1918;2.0105,-.6112,1.204;4.2842,-.2458,.2008;5.0378,-.9593,1.1443;4.9465,.6825,-.6157;6.4089,-.7507,1.2681;6.3177,.8908,-.4926;7.0549,.1753,.45;-3.6622,-1.1688,-.8871;-1.8803,.3958,1.0107;-3.0054,-3.1327,.6109;-2.1059,-2.1952,1.7974;-3.5227,-3.1185,2.3054;-3.0803,-.0442,2.7645;-4.4674,-.9599,3.3407;-4.7168,.4673,2.3197;-5.8182,-2.4184,1.8264;-5.4664,-2.5055,.0956;-6.1591,-1.0268,.7806;-4.394,.9374,-1.0508;-.5109,2.3476,.1168;.3659,-.7766,-2.2914;.0207,-.9273,1.9693;-2.2171,2.5418,-3.678;2.8221,-.4451,-2.0842;2.4553,-.5496,2.1905;4.5494,-1.6999,1.7677;4.378,1.2619,-1.3346;6.975,-1.3189,1.9978;6.8092,1.6195,-1.1275;8.1223,.3376,.546; oldchk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RR/gas/CONF56/opt- #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 bitertanol_RR CONF56 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2139.3751984984 48 48 48 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 -0.0534001534 0.000000 3.611862 0.000000 2.726338 2.357577 0.000000 2.871838 3.104533 1.361861 0.000000 4.467175 4.267597 2.195250 2.263634 0.000000 2.400064 3.164284 3.861212 4.449798 6.008213 0.000000 1.420437 2.392881 2.491343 2.904944 4.620234 1.554297 0.000000 2.436274 1.419700 1.459257 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AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;3;4;5;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nO0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.4941,.7332,.4578;-1.3514,-.41,-.9069;-1.9026,1.5585,.2677;-2.4563,2.4725,-.5766;-.9857,3.4743,.8226;-4.1074,-1.6062,.0863;-3.6343,-.1608,-.2344;-2.1569,.1281,.1311;-3.2179,-2.6578,-.6007;-4.1234,-1.8525,1.6068;-5.5426,-1.7447,-.4614;.0152,-.4052,-.6719;-1.0239,2.1817,1.085;.8127,.4807,-1.3886;.5872,-1.2853,.2447;-1.879,3.6003,-.1975;2.7898,-.3827,-.2628;2.189,.4857,-1.1856;1.964,-1.268,.4458;4.2569,-.3649,-.0406;4.9782,-1.5592,.1014;4.9567,.8484,.0338;6.3546,-1.5412,.3119;6.3331,.8667,.2435;7.038,-.3281,.3838;-3.7069,-.0049,-1.3176;-1.889,-.3087,1.0966;-3.1288,-2.4689,-1.6733;-2.2081,-2.6811,-.189;-3.6592,-3.6491,-.4629;-3.1175,-1.8298,2.038;-4.5394,-2.8418,1.8169;-4.7322,-1.106,2.1189;-5.9258,-2.749,-.26;-5.563,-1.5895,-1.5448;-6.2112,-1.0178,.0008;-4.366,1.6122,.0785;-.4475,1.6575,1.8316;.3436,1.1508,-2.0986;-.0416,-1.9757,.7949;-2.115,4.5435,-.6665;2.8078,1.1637,-1.7617;2.4025,-1.9396,1.1749;4.4601,-2.5083,.0217;4.414,1.7833,-.0492;6.8952,-2.476,.4104;6.854,1.8155,.3066;8.1095,-.3139,.5473; 0.4548667 0.1038835 0.0897535 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= 688 RedAO= T EigKep= 1.77D-06 NBF= 688 NBsUse= 685 1.00D-06 EigRej= 9.28D-07 NBFU= 685 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= 706 705 706 706 706 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1091.00945141255 -1091.00945141271 -0.000000000168 -1091.00945141 2 1.086342845730e+03 -6.816936609649e+03 2.500262514161e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830119088 LenY= 2829610006 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 4.7603 260.45 0.3564 0.000 88 91 0.16777 90 91 0.58892 90 92 -0.32930 -1090.83451271 2 Singlet-A 4.8190 257.28 0.1976 0.000 88 91 -0.26016 90 91 0.36620 90 92 0.52290 3 Singlet-A 4.9294 251.52 0.0011 0.000 89 91 -0.45024 90 93 0.47419 90 94 -0.20706 4 Singlet-A 5.3101 233.49 0.0148 0.000 90 92 -0.10114 90 93 0.29335 90 94 0.61914 5 Singlet-A 5.5658 222.76 0.0295 0.000 87 93 -0.14964 88 91 0.19965 89 91 0.46498 89 92 -0.12568 90 92 0.10666 90 93 0.35608 90 94 -0.15750 90 95 -0.10410 6 Singlet-A 5.6481 219.51 0.0239 0.000 87 91 -0.11460 87 92 0.25337 88 91 0.40281 90 92 0.20228 90 94 0.11953 90 95 0.40099 90 97 -0.10326 7 Singlet-A 5.6697 218.68 0.0074 0.000 87 92 0.13620 88 91 0.19459 89 92 0.45640 90 92 0.11192 90 95 -0.43807 8 Singlet-A 5.6892 217.93 0.0188 0.000 87 91 0.17628 87 92 -0.11995 88 91 -0.14203 89 91 0.13234 89 92 0.49881 90 93 0.14698 90 95 0.30783 90 96 0.10947 9 Singlet-A 5.7223 216.67 0.0110 0.000 87 91 0.52610 87 92 0.12883 88 91 0.15114 89 92 -0.11212 90 96 0.36834 10 Singlet-A 5.9212 209.39 0.0051 0.000 84 91 -0.27529 84 92 0.10925 84 93 -0.16794 84 94 -0.35205 86 91 -0.27589 86 94 -0.11265 87 91 -0.14044 88 92 0.13270 89 93 -0.13046 90 96 0.28932 PT43294.700S Wed Jul 7 13:50:56 2021 -19.16486 -19.12794 -14.41361 -14.35553 -14.31936 -10.29296 -10.25521 -10.24642 -10.23863 -10.23495 -10.20004 -10.19690 -10.19447 -10.19391 -10.19355 -10.19211 -10.18952 -10.18528 -10.18498 -10.18472 -10.18438 -10.18370 -10.16052 -10.16027 -10.15557 -1.10946 -1.07812 -1.03633 -0.91956 -0.88598 -0.86547 -0.85776 -0.82787 -0.79472 -0.77115 -0.75920 -0.75760 -0.72344 -0.69216 -0.68809 -0.66962 -0.64993 -0.64310 -0.63939 -0.61319 -0.60848 -0.59358 -0.56870 -0.55739 -0.54467 -0.53877 -0.52823 -0.50129 -0.49673 -0.49070 -0.47697 -0.46596 -0.46273 -0.45849 -0.45537 -0.45285 -0.44405 -0.43865 -0.43284 -0.43083 -0.42920 -0.41744 -0.40150 -0.39051 -0.38833 -0.38202 -0.37817 -0.37582 -0.36997 -0.36772 -0.35692 -0.35367 -0.35127 -0.33612 -0.33287 -0.32266 -0.31961 -0.31024 -0.29666 -0.29008 -0.28799 -0.28427 -0.27560 -0.26684 -0.24017 -0.04869 -0.03474 -0.02505 -0.02387 -0.00847 -0.00040 0.00132 0.00898 0.01261 0.01349 0.01924 0.02502 0.02844 0.03029 0.03252 0.03425 0.03882 0.04344 0.04643 0.04704 0.05095 0.05504 0.05677 0.05829 0.06572 0.06875 0.07153 0.07477 0.07850 0.08211 0.08568 0.08731 0.09251 0.09613 0.09878 0.10005 0.10416 0.10591 0.10825 0.11006 0.11309 0.11940 0.12059 0.12352 0.12468 0.12988 0.13263 0.13357 0.13969 0.14197 0.14618 0.14922 0.14960 0.14997 0.15498 0.15948 0.16123 0.16317 0.16794 0.17001 0.17153 0.17276 0.17707 0.17873 0.18136 0.18447 0.18756 0.18989 0.19226 0.19551 0.19588 0.19662 0.20012 0.20095 0.20354 0.20408 0.20743 0.21252 0.21294 0.21544 0.21674 0.21740 0.22153 0.22292 0.22378 0.22929 0.23057 0.23296 0.23544 0.23772 0.24145 0.24210 0.24338 0.24547 0.24664 0.25043 0.25185 0.25426 0.25667 0.25813 0.26059 0.26419 0.26618 0.26969 0.27092 0.27464 0.27727 0.28196 0.28548 0.28727 0.29019 0.29348 0.29811 0.30060 0.30500 0.30620 0.30812 0.30999 0.31346 0.31687 0.31984 0.32219 0.32268 0.32411 0.33073 0.33374 0.33669 0.34679 0.34871 0.34913 0.35705 0.35947 0.36839 0.36950 0.37412 0.37899 0.38011 0.38215 0.39825 0.40473 0.41656 0.42061 0.43014 0.43108 0.43832 0.43881 0.44742 0.45162 0.45444 0.46447 0.47261 0.48050 0.48740 0.49494 0.49962 0.50828 0.52113 0.52424 0.52849 0.53251 0.53740 0.54021 0.54424 0.54788 0.54972 0.55569 0.55797 0.56423 0.56803 0.57455 0.58289 0.58585 0.58863 0.59475 0.60134 0.60367 0.60933 0.61433 0.61651 0.62171 0.62565 0.63178 0.63303 0.64014 0.64689 0.64957 0.65232 0.65771 0.66230 0.66421 0.66782 0.67307 0.67776 0.68025 0.68095 0.68544 0.69659 0.69886 0.69970 0.70966 0.71084 0.71253 0.72159 0.72417 0.72760 0.72939 0.73146 0.73331 0.73861 0.74431 0.74828 0.75313 0.76051 0.76438 0.76728 0.77129 0.77243 0.78694 0.78869 0.79263 0.79657 0.80409 0.81293 0.82241 0.82324 0.83006 0.83373 0.83934 0.84048 0.85037 0.85523 0.85832 0.86511 0.87962 0.88211 0.88926 0.89146 0.90341 0.90842 0.91060 0.91825 0.92250 0.93167 0.93942 0.94455 0.94800 0.95952 0.97262 0.98235 0.98303 0.99755 0.99995 1.01114 1.01645 1.02139 1.02498 1.03033 1.04307 1.05265 1.06286 1.06460 1.06941 1.07330 1.07738 1.08740 1.09385 1.09884 1.10951 1.11585 1.11614 1.13639 1.14689 1.15252 1.16155 1.16731 1.17708 1.18055 1.18411 1.20310 1.22223 1.22992 1.24277 1.25150 1.27737 1.29189 1.30563 1.31682 1.31843 1.32313 1.34817 1.35253 1.36300 1.38343 1.38555 1.41082 1.42309 1.43700 1.45119 1.45527 1.46244 1.46976 1.48167 1.48320 1.49108 1.49277 1.49946 1.50074 1.50839 1.51228 1.52256 1.52430 1.53323 1.53849 1.54455 1.55110 1.55750 1.56078 1.56768 1.57450 1.57964 1.58341 1.59496 1.60488 1.60742 1.62521 1.63227 1.63262 1.63965 1.64686 1.65291 1.65393 1.66543 1.66678 1.67591 1.67770 1.68337 1.68413 1.70325 1.70787 1.71074 1.72164 1.72970 1.73263 1.73606 1.74327 1.74760 1.75611 1.76648 1.76960 1.77150 1.77392 1.78099 1.78678 1.78997 1.79711 1.80812 1.81533 1.82824 1.83558 1.84519 1.85062 1.85897 1.87623 1.88577 1.89855 1.89986 1.91297 1.91921 1.92675 1.92845 1.93650 1.93975 1.94316 1.95647 1.95879 1.97370 1.98100 1.98637 1.99116 2.00411 2.00878 2.01383 2.01571 2.02968 2.03193 2.04204 2.04764 2.04955 2.06983 2.08583 2.08781 2.09297 2.10736 2.11156 2.12423 2.13718 2.13975 2.16482 2.18883 2.19328 2.20319 2.21988 2.22681 2.23292 2.24205 2.24760 2.25753 2.29549 2.29981 2.30564 2.33046 2.33726 2.34248 2.37010 2.38375 2.38849 2.39147 2.39512 2.41681 2.42102 2.42509 2.43635 2.43729 2.44347 2.45635 2.46042 2.46993 2.48649 2.51856 2.52657 2.53908 2.54541 2.55012 2.55539 2.56536 2.57825 2.58647 2.59277 2.60386 2.60972 2.61937 2.62454 2.63790 2.65126 2.66192 2.66357 2.66509 2.67133 2.67614 2.69079 2.69315 2.70732 2.71062 2.71362 2.72139 2.73086 2.74310 2.74959 2.75231 2.75828 2.76570 2.77452 2.77898 2.78248 2.79141 2.79488 2.80330 2.81298 2.81941 2.82153 2.83371 2.83602 2.85085 2.85846 2.86448 2.87102 2.87530 2.88255 2.90353 2.91636 2.92708 2.92937 2.93163 2.94498 2.94940 2.95558 2.96655 2.99072 3.00882 3.01735 3.03069 3.03994 3.05474 3.07488 3.08431 3.09117 3.10243 3.11867 3.12607 3.14163 3.18559 3.19342 3.19953 3.21016 3.21676 3.22950 3.24601 3.25812 3.27312 3.29307 3.33100 3.35963 3.36313 3.37217 3.39125 3.42263 3.46248 3.49108 3.51445 3.52453 3.54733 3.56348 3.57854 3.62829 3.64579 3.65092 3.67622 3.68446 3.72890 3.77551 3.78816 3.79907 3.80479 3.80581 3.82484 3.84028 3.86009 3.87912 3.93833 3.95023 3.96555 3.97724 4.00674 4.01722 4.03311 4.05213 4.14152 4.14448 4.16151 4.16532 4.17323 4.19813 4.24327 4.27655 4.29283 4.34949 4.47841 4.48066 4.66381 4.79629 4.82415 4.85580 5.06643 5.15093 5.26844 5.42658 5.45205 5.49374 5.67746 5.82679 23.57052 23.72247 23.77508 23.80245 23.82122 23.92564 23.93546 23.94394 23.95087 23.95784 23.97249 23.98271 23.99165 24.00058 24.03677 24.07459 24.09198 24.09645 24.17401 24.19000 35.48397 35.53045 35.67889 49.96880 49.98485 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.232531 0.140387 0.087639 0.003508 -0.108625 0.341224 -0.156557 -0.809678 -0.488795 -0.448849 -0.538058 -0.279262 -0.023442 -0.276401 0.135059 -0.029122 0.968215 -0.450367 -0.487261 1.371581 -0.598869 -0.745527 -0.214662 -0.235722 -0.302659 0.186381 0.142528 0.154461 0.135912 0.142904 0.123624 0.143370 0.174377 0.138393 0.137127 0.168656 0.276905 0.149308 0.138548 0.129553 0.140875 0.128337 0.126722 0.126122 0.133137 0.126624 0.127028 0.127884 -0.00000 1.8159 -1.8199 0.2479 2.5828 -146.4587 -149.0388 -153.5765 1.1398 2.7835 -8.4299 3.2326 0.6525 -3.8852 1.1398 2.7835 -8.4299 93.2821 -10.8490 -3.3847 -8.8194 -2.2768 -0.5336 -26.0607 3.2138 -20.1510 -1.2211 -12399.9306 -2735.4143 -679.9956 -14.3069 193.9843 -115.3744 -137.4436 -9.3510 -5.2501 -2407.4044 -2427.1976 -601.0911 -37.5764 24.0037 13.2007 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES16 PAULAPLA 2021-07-07T00:00:00.000 0 Electronic spectrum bitertanol_RRCONF56 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1091.0094514 RMSD=8.844e-09 PG=C01 [X(C20H23N3O2)] 0 -4.5028858223 0.5856223761 -0.1579372642 0 -1.3036630502 -1.0820140639 -0.3297273036 0 -1.9338473201 1.1170582755 -0.8999179708 0 -2.4988266495 1.1398769939 -2.1388462768 0 -1.0839892153 2.8878545716 -1.8802976813 0 -4.0407248628 -1.308374911 1.2418800379 0 -3.604730575 -0.5055685237 -0.0155982001 0 -2.1433358775 0.0068479432 0.023650409 0 -3.1083649107 -2.5055508265 1.4997654921 0 -4.0770776351 -0.4006418159 2.4858306156 0 -5.4610654867 -1.8433659274 0.9673234294 0 0.0576561683 -0.8656613903 -0.1791952993 0 -1.0888289518 2.1654840222 -0.7760653946 0 0.8416084861 -0.7264543313 -1.3196636863 0 0.6386921526 -0.8126022878 1.0863057063 0 -1.9620800209 2.220880556 -2.6794459382 0 2.8225916819 -0.4656348754 0.0694425886 0 2.2132534638 -0.5322844303 -1.1918490787 0 2.0104676648 -0.6112256796 1.2039517339 0 4.2841882579 -0.2458424215 0.2008172949 0 5.0377509912 -0.9592745104 1.144260494 0 4.946454353 0.6825363573 -0.6156701623 0 6.4089327216 -0.7507230113 1.2680650621 0 6.3176965224 0.8908078716 -0.4926152458 0 7.0548564199 0.1752814814 0.4500242759 0 -3.6622430543 -1.1687852608 -0.8871409791 0 -1.880275171 0.3957921374 1.0107389201 0 -3.0054000049 -3.1327123366 0.6108638597 0 -2.1059073951 -2.1952226812 1.7973666378 0 -3.5226783966 -3.1185192141 2.3053763883 0 -3.0802819991 -0.04420952 2.7644759074 0 -4.4674093646 -0.9599274879 3.3406734277 0 -4.7167541767 0.4673290096 2.3197338132 0 -5.8181567794 -2.4183542763 1.8264232848 0 -5.4664102675 -2.5055277694 0.0956214456 0 -6.1591130974 -1.0267498595 0.7806198895 0 -4.3939586687 0.9374268055 -1.0508340907 0 -0.5108991518 2.3476141922 0.116778392 0 0.3659093233 -0.776557785 -2.2914492758 0 0.020675151 -0.9273461726 1.9692941246 0 -2.2171468141 2.5417511213 -3.6780000761 0 2.8220893399 -0.4450939407 -2.084158563 0 2.455286324 -0.5495981318 2.190458985 0 4.5493653713 -1.6998754415 1.7676653635 0 4.3780341633 1.2619166696 -1.3345531357 0 6.975018781 -1.318931886 1.9977611127 0 6.8091898899 1.6195228693 -1.1275239283 0 8.1223377648 0.3375818978 0.5460281258 Gaussian 16 7-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C20H23N3O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.2328999999998 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oldchk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RR/gas/CONF56/opt- #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 bitertanol_RR CONF56 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1332 A 1182 A 1182 1703 1332 90 90 2139.3751984984 48 48 48 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 -0.0534001534 0.000000 3.611862 0.000000 2.726338 2.357577 0.000000 2.871838 3.104533 1.361861 0.000000 4.467175 4.267597 2.195250 2.263634 0.000000 2.400064 3.164284 3.861212 4.449798 6.008213 0.000000 1.420437 2.392881 2.491343 2.904944 4.620234 1.554297 0.000000 2.436274 1.419700 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12.647267 9.572444 10.189465 10.984597 9.856338 12.293636 11.770746 10.284275 11.624186 12.374714 13.763825 8.186137 9.483393 7.590915 7.590769 10.753882 5.381412 6.220463 6.219972 3.897556 3.399175 3.399231 2.154414 2.154430 1.084009 11.966598 10.013571 11.656487 10.611218 12.273807 11.426546 12.961300 12.961680 14.267865 13.890292 14.348389 12.632001 8.874529 8.333953 8.322419 11.384451 5.968509 5.967136 4.290660 4.290780 2.483527 2.483648 0.000000 C20H23N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.2328999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;3;4;5;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nO0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.4941,.7332,.4578;-1.3514,-.41,-.9069;-1.9026,1.5585,.2677;-2.4563,2.4725,-.5766;-.9857,3.4743,.8226;-4.1074,-1.6062,.0863;-3.6343,-.1608,-.2344;-2.1569,.1281,.1311;-3.2179,-2.6578,-.6007;-4.1234,-1.8525,1.6068;-5.5426,-1.7447,-.4614;.0152,-.4052,-.6719;-1.0239,2.1817,1.085;.8127,.4807,-1.3886;.5872,-1.2853,.2447;-1.879,3.6003,-.1975;2.7898,-.3827,-.2628;2.189,.4857,-1.1856;1.964,-1.268,.4458;4.2569,-.3649,-.0406;4.9782,-1.5592,.1014;4.9567,.8484,.0338;6.3546,-1.5412,.3119;6.3331,.8667,.2435;7.038,-.3281,.3838;-3.7069,-.0049,-1.3176;-1.889,-.3087,1.0966;-3.1288,-2.4689,-1.6733;-2.2081,-2.6811,-.189;-3.6592,-3.6491,-.4629;-3.1175,-1.8298,2.038;-4.5394,-2.8418,1.8169;-4.7322,-1.106,2.1189;-5.9258,-2.749,-.26;-5.563,-1.5895,-1.5448;-6.2112,-1.0178,.0008;-4.366,1.6122,.0785;-.4475,1.6575,1.8316;.3436,1.1508,-2.0986;-.0416,-1.9757,.7949;-2.115,4.5435,-.6665;2.8078,1.1637,-1.7617;2.4025,-1.9396,1.1749;4.4601,-2.5083,.0217;4.414,1.7833,-.0492;6.8952,-2.476,.4104;6.854,1.8155,.3066;8.1095,-.3139,.5473; 0.4548667 0.1038835 0.0897535 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= 1182 RedAO= T EigKep= 1.11D-06 NBF= 1182 NBsUse= 1178 1.00D-06 EigRej= 9.39D-07 NBFU= 1178 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= 1295 1291 1292 1292 1295 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1091.01590089529 -1091.08404624936 -0.068145354072 -1091.08401078225 0.000035467116 -1091.08432441227 -0.000313630025 -1091.08437962890 -0.000055216622 -1091.08438658051 -0.000006951618 -1091.08438724053 -0.000000660013 -1091.08438731713 -0.000000076600 -1091.08438732284 -0.000000005716 -1091.08438732365 -0.000000000804 -1091.08438732362 0.000000000029 -1091.08438732354 0.000000000080 -1091.08438732 12 1.085995017864e+03 -6.817001958339e+03 2.500600754806e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2827573168 LenY= 2825797612 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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2.10238 2.11110 2.12431 2.13219 2.14022 2.15423 2.15610 2.15658 2.16235 2.16781 2.18039 2.19192 2.19335 2.20100 2.21042 2.21581 2.22435 2.23281 2.23424 2.24576 2.25512 2.26396 2.28153 2.31091 2.31640 2.32407 2.34022 2.34355 2.35937 2.36573 2.37300 2.38712 2.39061 2.40445 2.41284 2.42045 2.43580 2.44025 2.45643 2.46249 2.47413 2.47875 2.48573 2.49962 2.50675 2.51997 2.53008 2.53429 2.54680 2.55130 2.55512 2.57871 2.59009 2.59607 2.60768 2.62331 2.63268 2.63676 2.65134 2.66902 2.67920 2.68009 2.70349 2.71367 2.72013 2.72892 2.74817 2.76358 2.77032 2.77721 2.79054 2.79472 2.80151 2.80316 2.81579 2.81795 2.82382 2.82796 2.83241 2.83755 2.85128 2.85703 2.86044 2.86461 2.87081 2.87479 2.88239 2.88560 2.89138 2.89641 2.90034 2.90481 2.90957 2.91413 2.92379 2.93563 2.93868 2.94934 2.95205 2.96067 2.96479 2.96923 2.97544 2.97981 2.98819 2.99115 2.99611 3.00446 3.01009 3.01148 3.02869 3.03162 3.03727 3.04644 3.04952 3.05323 3.06390 3.07530 3.08846 3.09658 3.10225 3.10660 3.11567 3.11906 3.12336 3.13055 3.14392 3.14639 3.15090 3.15757 3.16372 3.17822 3.17943 3.18487 3.18998 3.19730 3.20371 3.20468 3.21055 3.22124 3.22538 3.23581 3.24141 3.25014 3.25446 3.25690 3.26074 3.26529 3.27106 3.27794 3.28179 3.28700 3.29349 3.29735 3.30302 3.31077 3.32128 3.32910 3.33206 3.33580 3.34249 3.34983 3.35420 3.36206 3.36357 3.37639 3.37725 3.38305 3.38529 3.39871 3.40737 3.41061 3.41982 3.42330 3.42734 3.43298 3.43531 3.43948 3.44743 3.45908 3.47098 3.47314 3.48180 3.48446 3.49738 3.50353 3.50859 3.51255 3.52358 3.53097 3.53843 3.54809 3.55312 3.56569 3.57680 3.58551 3.59593 3.61032 3.62018 3.63006 3.63121 3.64121 3.64676 3.65362 3.65615 3.66442 3.67805 3.68162 3.68677 3.70917 3.71386 3.72381 3.72512 3.73257 3.74574 3.74924 3.76080 3.76765 3.77037 3.78060 3.79893 3.80200 3.80443 3.80987 3.82135 3.83552 3.84588 3.85333 3.86000 3.86683 3.86855 3.87210 3.89010 3.89175 3.90671 3.91563 3.93721 3.94098 3.94728 3.95284 3.96712 3.96931 3.97387 3.97714 3.98446 3.99664 4.01244 4.02776 4.03780 4.05097 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5.45052 5.48326 5.49385 5.49880 5.51286 5.53866 5.59827 5.60214 5.63117 5.68062 5.71810 5.72686 5.74903 5.77667 5.80756 5.81092 5.83475 5.84465 5.84847 5.85740 5.86671 5.88155 5.90564 5.91978 5.93509 5.94757 5.94982 5.95198 5.97003 5.99264 6.01114 6.02486 6.07723 6.10598 6.15298 6.16536 6.17442 6.22912 6.25199 6.38624 6.41706 6.54776 6.58681 6.61980 6.67380 6.69459 6.81761 7.08182 7.08565 7.10457 7.14643 7.15229 7.15588 7.17489 7.18235 7.18551 7.19629 7.20434 7.22819 7.24351 7.25914 7.26334 7.28326 7.28837 7.30066 7.31206 7.32795 7.33627 7.34034 7.34559 7.35039 7.36041 7.36230 7.37234 7.38333 7.39327 7.40355 7.41662 7.42504 7.44066 7.44261 7.45033 7.45882 7.46397 7.48046 7.50567 7.52953 7.54998 7.56412 7.58148 7.59224 7.60336 7.60927 7.62027 7.63534 7.64422 7.66113 7.67981 7.69457 7.71240 7.75471 7.77852 7.80131 7.85809 7.86458 7.87239 7.88201 7.89266 7.89814 7.91274 7.94023 7.94865 7.96376 7.97631 7.97847 7.98315 8.00012 8.00735 8.00849 8.01695 8.03314 8.05982 8.07438 8.13635 8.15212 8.18900 8.20502 8.24163 8.24744 8.28043 8.29912 8.31578 8.34053 8.35722 8.38759 8.42894 8.46157 8.48860 8.51687 8.53640 8.62711 8.68140 8.73656 8.80330 8.86579 8.94179 9.37030 9.38534 10.19299 10.44721 10.51785 10.55164 10.56871 10.58322 10.67111 10.70346 10.78321 10.92221 11.00776 11.09815 11.30006 11.49416 12.28402 14.49920 14.52081 14.54036 14.55591 14.56525 14.72473 14.86977 15.00674 15.14434 15.18166 23.94909 24.12038 24.29837 24.40736 24.42294 24.42966 24.46534 24.53506 24.93769 24.94337 24.96447 24.97506 25.02544 25.14785 25.33210 25.37782 25.40105 25.42359 25.76285 25.81341 36.18167 36.21891 36.33758 50.29229 50.34832 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.769476 -0.634480 -0.293904 -0.624861 -0.864308 -0.448461 0.768294 0.318869 -0.302795 -0.450182 -0.326224 0.588775 0.399948 -0.554292 -0.159580 0.501974 0.413828 -0.368395 -0.275264 1.059849 -0.380956 -0.278928 -0.330195 -0.387259 -0.292752 0.163893 0.154960 0.152043 0.200984 0.138389 0.159624 0.145533 0.160433 0.146501 0.145956 0.161398 0.293803 0.209275 0.155772 0.157756 0.177596 0.141535 0.141389 0.138941 0.147513 0.131902 0.132552 0.133029 -0.00000 1.6923 -1.8195 0.2281 2.4953 -146.4278 -149.0122 -153.0075 1.1891 2.5959 -8.0535 3.0547 0.4703 -3.5250 1.1891 2.5959 -8.0535 85.0013 -9.8375 -3.2842 -9.6803 -1.8813 -0.3093 -25.8258 3.2333 -19.8456 -1.0725 -12426.6702 -2732.9982 -678.9472 -14.6633 181.8716 -113.4137 -133.4700 -9.2247 -4.3725 -2415.0962 -2417.9571 -599.8508 -35.1854 23.3218 12.2081 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES16 PAULAPLA 2021-07-07T00:00:00.000 0 Single Point bitertanol_RR CONF56 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1091.0843873 RMSD=3.832e-09 Dipole=0.6848682,-0.4164972,0.566788 Quadrupole=2.139412,-6.9967654,4.8573534,2.2946313,0.7964508,-1.403321 PG=C01 [X(C20H23N3O2)] 0 -4.5028858223 0.5856223761 -0.1579372642 0 -1.3036630502 -1.0820140639 -0.3297273036 0 -1.9338473201 1.1170582755 -0.8999179708 0 -2.4988266495 1.1398769939 -2.1388462768 0 -1.0839892153 2.8878545716 -1.8802976813 0 -4.0407248628 -1.308374911 1.2418800379 0 -3.604730575 -0.5055685237 -0.0155982001 0 -2.1433358775 0.0068479432 0.023650409 0 -3.1083649107 -2.5055508265 1.4997654921 0 -4.0770776351 -0.4006418159 2.4858306156 0 -5.4610654867 -1.8433659274 0.9673234294 0 0.0576561683 -0.8656613903 -0.1791952993 0 -1.0888289518 2.1654840222 -0.7760653946 0 0.8416084861 -0.7264543313 -1.3196636863 0 0.6386921526 -0.8126022878 1.0863057063 0 -1.9620800209 2.220880556 -2.6794459382 0 2.8225916819 -0.4656348754 0.0694425886 0 2.2132534638 -0.5322844303 -1.1918490787 0 2.0104676648 -0.6112256796 1.2039517339 0 4.2841882579 -0.2458424215 0.2008172949 0 5.0377509912 -0.9592745104 1.144260494 0 4.946454353 0.6825363573 -0.6156701623 0 6.4089327216 -0.7507230113 1.2680650621 0 6.3176965224 0.8908078716 -0.4926152458 0 7.0548564199 0.1752814814 0.4500242759 0 -3.6622430543 -1.1687852608 -0.8871409791 0 -1.880275171 0.3957921374 1.0107389201 0 -3.0054000049 -3.1327123366 0.6108638597 0 -2.1059073951 -2.1952226812 1.7973666378 0 -3.5226783966 -3.1185192141 2.3053763883 0 -3.0802819991 -0.04420952 2.7644759074 0 -4.4674093646 -0.9599274879 3.3406734277 0 -4.7167541767 0.4673290096 2.3197338132 0 -5.8181567794 -2.4183542763 1.8264232848 0 -5.4664102675 -2.5055277694 0.0956214456 0 -6.1591130974 -1.0267498595 0.7806198895 0 -4.3939586687 0.9374268055 -1.0508340907 0 -0.5108991518 2.3476141922 0.116778392 0 0.3659093233 -0.776557785 -2.2914492758 0 0.020675151 -0.9273461726 1.9692941246 0 -2.2171468141 2.5417511213 -3.6780000761 0 2.8220893399 -0.4450939407 -2.084158563 0 2.455286324 -0.5495981318 2.190458985 0 4.5493653713 -1.6998754415 1.7676653635 0 4.3780341633 1.2619166696 -1.3345531357 0 6.975018781 -1.318931886 1.9977611127 0 6.8091898899 1.6195228693 -1.1275239283 0 8.1223377648 0.3375818978 0.5460281258